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srDFT_G2/G09/Large_core/Molecules/avdz/LiF.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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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/42958/Gau-108007.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108008.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=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 Thu Apr 4 19:08:03 2019, MaxMem= 13421772800 cpu: 1.7
(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 Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 1.1
(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 Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 5 primitive shells out of 50 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803
0.1469000000D+04 0.7665304626D-03
0.2205000000D+03 0.5896079782D-02
0.5026000000D+02 0.2969223791D-01
0.1424000000D+02 0.1092653906D+00
0.4581000000D+01 0.2830626900D+00
0.1580000000D+01 0.4538602439D+00
0.5640000000D+00 0.2765436939D+00
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803
0.5026000000D+02 -0.7695385461D-04
0.1424000000D+02 -0.1087444359D-02
0.4581000000D+01 -0.8649382003D-02
0.1580000000D+01 -0.4703338032D-01
0.5640000000D+00 -0.1754143293D+00
0.7345000000D-01 0.1083711467D+01
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803
0.2805000000D-01 0.1000000000D+01
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803
0.8634540000D-02 0.1000000000D+01
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803
0.1534000000D+01 0.3800398103D-01
0.2749000000D+00 0.2320321186D+00
0.7362000000D-01 0.8346314085D+00
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.216075670803
0.2403000000D-01 0.1000000000D+01
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803
0.5627360000D-02 0.1000000000D+01
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803
0.1239000000D+00 0.1000000000D+01
Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.216075670803
0.7236143000D-01 0.1000000000D+01
Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 0.738691890268
0.1471000000D+05 0.7229535153D-03
0.2207000000D+04 0.5569055564D-02
0.5028000000D+03 0.2834429748D-01
0.1426000000D+03 0.1067956983D+00
0.4647000000D+02 0.2878097307D+00
0.1670000000D+02 0.4517054881D+00
0.6356000000D+01 0.2668829077D+00
Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 0.738691890268
0.1471000000D+05 0.9329717475D-05
0.5028000000D+03 0.3153039638D-03
0.1426000000D+03 -0.3125687006D-02
0.4647000000D+02 -0.1184270573D-01
0.1670000000D+02 -0.1257376908D+00
0.6356000000D+01 -0.9650219096D-01
0.1316000000D+01 0.1094036315D+01
Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 0.738691890268
0.3897000000D+00 0.1000000000D+01
Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.738691890268
0.9863000000D-01 0.1000000000D+01
Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 0.738691890268
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 0.738691890268
0.3471000000D+00 0.1000000000D+01
Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 0.738691890268
0.8502000000D-01 0.1000000000D+01
Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.738691890268
0.1640000000D+01 0.1000000000D+01
Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 0.738691890268
0.4640000000D+00 0.1000000000D+01
There are 26 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 10 symmetry adapted cartesian basis functions of B1 symmetry.
There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
There are 22 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
46 basis functions, 85 primitive gaussians, 50 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 Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 0.9
(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= 46 RedAO= T EigKep= 9.76D-03 NBF= 22 4 10 10
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10
Leave Link 302 at Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 5.63D-03 ExpMax= 1.47D+04 ExpMxC= 5.03D+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= -106.985577361190
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (SG) (PI) (PI)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 4.1
(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=1456669.
IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591
LenX= 13421430591 LenY= 13421427650
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -106.884290050722
DIIS: error= 4.83D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -106.884290050722 IErMin= 1 ErrMin= 4.83D-02
ErrMax= 4.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01
IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.329 Goal= None Shift= 0.000
GapD= 0.329 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=7.05D-03 MaxDP=1.14D-01 OVMax= 1.27D-01
Cycle 2 Pass 1 IDiag 1:
E= -106.922826190384 Delta-E= -0.038536139661 Rises=F Damp=T
DIIS: error= 1.33D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -106.922826190384 IErMin= 2 ErrMin= 1.33D-02
ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.21D-01
IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01
Coeff-Com: -0.200D+00 0.120D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.173D+00 0.117D+01
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=1.59D-03 MaxDP=3.02D-02 DE=-3.85D-02 OVMax= 5.42D-02
Cycle 3 Pass 1 IDiag 1:
E= -106.957003864010 Delta-E= -0.034177673626 Rises=F Damp=F
DIIS: error= 1.57D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -106.957003864010 IErMin= 3 ErrMin= 1.57D-03
ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.01D-02
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02
Coeff-Com: -0.264D-01-0.650D-02 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.259D-01-0.640D-02 0.103D+01
Gap= 0.464 Goal= None Shift= 0.000
RMSDP=1.53D-04 MaxDP=2.60D-03 DE=-3.42D-02 OVMax= 2.63D-03
Cycle 4 Pass 1 IDiag 1:
E= -106.957089649793 Delta-E= -0.000085785783 Rises=F Damp=F
DIIS: error= 1.90D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -106.957089649793 IErMin= 4 ErrMin= 1.90D-04
ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.12D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
Coeff-Com: 0.868D-02-0.842D-02-0.207D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.866D-02-0.840D-02-0.207D+00 0.121D+01
Gap= 0.464 Goal= None Shift= 0.000
RMSDP=4.37D-05 MaxDP=6.62D-04 DE=-8.58D-05 OVMax= 8.85D-04
Cycle 5 Pass 1 IDiag 1:
E= -106.957091950702 Delta-E= -0.000002300909 Rises=F Damp=F
DIIS: error= 3.69D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -106.957091950702 IErMin= 5 ErrMin= 3.69D-05
ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 1.54D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01
Coeff: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01
Gap= 0.464 Goal= None Shift= 0.000
RMSDP=1.04D-05 MaxDP=1.69D-04 DE=-2.30D-06 OVMax= 2.68D-04
Cycle 6 Pass 1 IDiag 1:
E= -106.957092085664 Delta-E= -0.000000134962 Rises=F Damp=F
DIIS: error= 9.78D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -106.957092085664 IErMin= 6 ErrMin= 9.78D-06
ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 5.59D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01
Coeff: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01
Gap= 0.464 Goal= None Shift= 0.000
RMSDP=3.01D-06 MaxDP=4.74D-05 DE=-1.35D-07 OVMax= 8.45D-05
Cycle 7 Pass 1 IDiag 1:
E= -106.957092094454 Delta-E= -0.000000008789 Rises=F Damp=F
DIIS: error= 1.02D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -106.957092094454 IErMin= 7 ErrMin= 1.02D-06
ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 2.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00
Coeff-Com: 0.123D+01
Coeff: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00
Coeff: 0.123D+01
Gap= 0.464 Goal= None Shift= 0.000
RMSDP=2.70D-07 MaxDP=3.04D-06 DE=-8.79D-09 OVMax= 7.62D-06
Cycle 8 Pass 1 IDiag 1:
E= -106.957092094539 Delta-E= -0.000000000086 Rises=F Damp=F
DIIS: error= 6.06D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -106.957092094539 IErMin= 8 ErrMin= 6.06D-08
ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 3.46D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01
Coeff-Com: -0.171D+00 0.115D+01
Coeff: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01
Coeff: -0.171D+00 0.115D+01
Gap= 0.464 Goal= None Shift= 0.000
RMSDP=2.06D-08 MaxDP=2.79D-07 DE=-8.55D-11 OVMax= 5.09D-07
Cycle 9 Pass 1 IDiag 1:
E= -106.957092094540 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.08D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -106.957092094540 IErMin= 9 ErrMin= 2.08D-08
ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 2.30D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02
Coeff-Com: 0.425D-01-0.463D+00 0.143D+01
Coeff: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02
Coeff: 0.425D-01-0.463D+00 0.143D+01
Gap= 0.464 Goal= None Shift= 0.000
RMSDP=5.77D-09 MaxDP=6.63D-08 DE=-8.10D-13 OVMax= 1.93D-07
SCF Done: E(ROHF) = -106.957092095 A.U. after 9 cycles
NFock= 9 Conv=0.58D-08 -V/T= 2.0010
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.068483511145D+02 PE=-2.762379630726D+02 EE= 5.329474525291D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 19:08:05 2019, MaxMem= 13421772800 cpu: 8.1
(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= 5.63D-03 ExpMax= 1.47D+04 ExpMxC= 5.03D+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 6.07D-04
Largest core mixing into a valence orbital is 2.38D-04
Largest valence mixing into a core orbital is 6.07D-04
Largest core mixing into a valence orbital is 2.38D-04
Range of M.O.s used for correlation: 3 46
NBasis= 46 NAE= 6 NBE= 6 NFC= 2 NFV= 0
NROrb= 44 NOA= 4 NOB= 4 NVA= 40 NVB= 40
Singles contribution to E2= -0.1111377238D-14
Leave Link 801 at Thu Apr 4 19:08:05 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 13421563243
LASXX= 40508 LTotXX= 40508 LenRXX= 40508
LTotAB= 44490 MaxLAS= 224400 LenRXY= 224400
NonZer= 238128 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 985804
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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= 13421563243
LASXX= 40508 LTotXX= 40508 LenRXX= 224400
LTotAB= 36752 MaxLAS= 224400 LenRXY= 36752
NonZer= 238128 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 982048
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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 = 0.7696271242D-02 E2= -0.3163777158D-01
alpha-beta T2 = 0.3862377503D-01 E2= -0.1655428519D+00
beta-beta T2 = 0.7696271242D-02 E2= -0.3163777158D-01
ANorm= 0.1026652968D+01
E2 = -0.2288183950D+00 EUMP2 = -0.10718591048956D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10695709209D+03 E(PMP2)= -0.10718591049D+03
Leave Link 804 at Thu Apr 4 19:08:05 2019, MaxMem= 13421772800 cpu: 6.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=1409935.
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= 1081 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)= -0.36478178D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.9967669D-02 conv= 1.00D-05.
RLE energy= -0.2274659192
E3= 0.50083352D-02 EROMP3= -0.10718090215D+03
E4(SDQ)= -0.61796466D-02 ROMP4(SDQ)= -0.10718708180D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.22745788 E(Corr)= -107.18454997
NORM(A)= 0.10262755D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8112259D-01 conv= 1.00D-05.
RLE energy= -0.2265870337
DE(Corr)= -0.22189258 E(CORR)= -107.17898467 Delta= 5.57D-03
NORM(A)= 0.10258386D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4443362D-01 conv= 1.00D-05.
RLE energy= -0.2274613053
DE(Corr)= -0.22293009 E(CORR)= -107.18002219 Delta=-1.04D-03
NORM(A)= 0.10263520D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0885849D-01 conv= 1.00D-05.
RLE energy= -0.2266446434
DE(Corr)= -0.22425177 E(CORR)= -107.18134386 Delta=-1.32D-03
NORM(A)= 0.10576948D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.4368653D-01 conv= 1.00D-05.
RLE energy= -0.2282972115
DE(Corr)= -0.24349351 E(CORR)= -107.20058560 Delta=-1.92D-02
NORM(A)= 0.10284033D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.9596439D-02 conv= 1.00D-05.
RLE energy= -0.2282477128
DE(Corr)= -0.22722264 E(CORR)= -107.18431474 Delta= 1.63D-02
NORM(A)= 0.10291713D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.0148182D-03 conv= 1.00D-05.
RLE energy= -0.2281449808
DE(Corr)= -0.22808229 E(CORR)= -107.18517439 Delta=-8.60D-04
NORM(A)= 0.10292738D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0845224D-03 conv= 1.00D-05.
RLE energy= -0.2281519027
DE(Corr)= -0.22816724 E(CORR)= -107.18525933 Delta=-8.49D-05
NORM(A)= 0.10292816D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.0049209D-04 conv= 1.00D-05.
RLE energy= -0.2281589500
DE(Corr)= -0.22815854 E(CORR)= -107.18525064 Delta= 8.70D-06
NORM(A)= 0.10292773D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.8983682D-04 conv= 1.00D-05.
RLE energy= -0.2281550700
DE(Corr)= -0.22815090 E(CORR)= -107.18524299 Delta= 7.65D-06
NORM(A)= 0.10292845D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.5339665D-05 conv= 1.00D-05.
RLE energy= -0.2281550075
DE(Corr)= -0.22815530 E(CORR)= -107.18524739 Delta=-4.40D-06
NORM(A)= 0.10292845D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.6409254D-05 conv= 1.00D-05.
RLE energy= -0.2281552229
DE(Corr)= -0.22815523 E(CORR)= -107.18524732 Delta= 7.40D-08
NORM(A)= 0.10292845D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.2596683D-05 conv= 1.00D-05.
RLE energy= -0.2281551696
DE(Corr)= -0.22815518 E(CORR)= -107.18524728 Delta= 4.42D-08
NORM(A)= 0.10292844D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.8802584D-06 conv= 1.00D-05.
RLE energy= -0.2281552123
DE(Corr)= -0.22815524 E(CORR)= -107.18524734 Delta=-6.26D-08
NORM(A)= 0.10292844D+01
CI/CC converged in 14 iterations to DelEn=-6.26D-08 Conv= 1.00D-07 ErrA1= 5.88D-06 Conv= 1.00D-05
Largest amplitude= 3.23D-02
Time for triples= 1251.42 seconds.
T4(CCSD)= -0.61044867D-02
T5(CCSD)= 0.11886424D-02
CCSD(T)= -0.10719016318D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:09:09 2019, MaxMem= 13421772800 cpu: 1480.6
(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) (SG) (PI)
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (SG) (PI) (PI)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430
Alpha occ. eigenvalues -- -0.47430
Alpha virt. eigenvalues -- -0.01062 0.01230 0.01230 0.01723 0.03343
Alpha virt. eigenvalues -- 0.05547 0.05547 0.08853 0.17369 0.17658
Alpha virt. eigenvalues -- 0.17658 0.19518 0.19518 0.20695 0.24866
Alpha virt. eigenvalues -- 0.24866 0.36214 0.40640 0.40640 0.46012
Alpha virt. eigenvalues -- 0.55636 0.55636 0.60904 0.60904 0.65329
Alpha virt. eigenvalues -- 1.40755 1.50209 1.50209 1.60860 1.60860
Alpha virt. eigenvalues -- 1.73788 1.92144 1.92144 2.09497 2.67780
Alpha virt. eigenvalues -- 5.03912 5.03912 5.06392 5.11883 5.11883
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430
1 1 Li 1S -0.00003 0.99121 -0.06778 0.09531 0.00000
2 2S 0.00000 -0.02508 0.06160 -0.22699 0.00000
3 3S -0.00049 -0.00559 -0.00691 0.01319 0.00000
4 4S 0.00012 0.00214 0.00017 -0.00127 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.08196
7 5PZ 0.00043 -0.03345 0.05277 -0.22022 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.02348
10 6PZ -0.00043 0.00519 -0.01008 0.03383 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00659
13 7PZ 0.00012 -0.00119 0.00197 -0.00808 0.00000
14 8D 0 0.00073 -0.00687 0.00690 -0.01945 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 0.02290
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 -0.00039 -0.00330 0.00656 -0.03434 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 0.00756
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 2 F 1S 0.99711 -0.00599 -0.23071 -0.01288 0.00000
25 2S 0.01492 0.01225 0.48408 0.04518 0.00000
26 3S -0.00429 0.01164 0.56645 0.01730 0.00000
27 4S 0.00170 0.04469 -0.02373 0.26913 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.62892
30 5PZ -0.00030 -0.01010 -0.02018 0.63287 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.45706
33 6PZ 0.00028 -0.00685 -0.02972 0.46067 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.07266
36 7PZ -0.00028 -0.01102 0.02110 0.01626 0.00000
37 8D 0 0.00001 0.00169 0.00099 -0.00226 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00270
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00005 -0.00128 0.00990 -0.02762 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02053
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O V V V V
Eigenvalues -- -0.47430 -0.01062 0.01230 0.01230 0.01723
1 1 Li 1S 0.00000 -0.06208 0.00000 0.00000 -0.04333
2 2S 0.00000 0.18388 0.00000 0.00000 0.07882
3 3S 0.00000 0.16758 0.00000 0.00000 0.46506
4 4S 0.00000 0.63378 0.00000 0.00000 -0.16329
5 5PX 0.08196 0.00000 0.03997 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.03997 0.00000
7 5PZ 0.00000 -0.09906 0.00000 0.00000 -0.01745
8 6PX -0.02348 0.00000 -0.09302 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.09302 0.00000
10 6PZ 0.00000 -0.30195 0.00000 0.00000 -0.43133
11 7PX 0.00659 0.00000 1.04034 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.04034 0.00000
13 7PZ 0.00000 -0.23304 0.00000 0.00000 1.08870
14 8D 0 0.00000 0.00362 0.00000 0.00000 0.03399
15 8D+1 0.02290 0.00000 0.02501 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.02501 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 0.03281 0.00000 0.00000 -0.03487
20 9D+1 0.00756 0.00000 -0.06834 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.06834 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 2 F 1S 0.00000 0.00466 0.00000 0.00000 0.00451
25 2S 0.00000 -0.01128 0.00000 0.00000 -0.00879
26 3S 0.00000 -0.01423 0.00000 0.00000 -0.02304
27 4S 0.00000 -0.08315 0.00000 0.00000 -0.06817
28 5PX 0.62892 0.00000 -0.01533 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 -0.01533 0.00000
30 5PZ 0.00000 0.01335 0.00000 0.00000 0.00492
31 6PX 0.45706 0.00000 -0.01556 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 -0.01556 0.00000
33 6PZ 0.00000 0.01192 0.00000 0.00000 0.01185
34 7PX 0.07266 0.00000 0.00585 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00585 0.00000
36 7PZ 0.00000 0.06198 0.00000 0.00000 0.05779
37 8D 0 0.00000 0.00031 0.00000 0.00000 0.00057
38 8D+1 -0.00270 0.00000 -0.00050 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 -0.00050 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.00499 0.00000 0.00000 -0.00508
43 9D+1 -0.02053 0.00000 0.00270 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00270 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.03343 0.05547 0.05547 0.08853 0.17369
1 1 Li 1S -0.06442 0.00000 0.00000 -0.06484 0.04954
2 2S 0.03994 0.00000 0.00000 0.13638 -0.86522
3 3S 1.55535 0.00000 0.00000 0.90898 1.43269
4 4S -1.54277 0.00000 0.00000 -0.31093 -0.60740
5 5PX 0.00000 0.00000 0.07948 0.00000 0.00000
6 5PY 0.00000 0.07948 0.00000 0.00000 0.00000
7 5PZ -0.02515 0.00000 0.00000 -0.10121 0.86460
8 6PX 0.00000 0.00000 1.19930 0.00000 0.00000
9 6PY 0.00000 1.19930 0.00000 0.00000 0.00000
10 6PZ -0.15647 0.00000 0.00000 1.30934 -0.85141
11 7PX 0.00000 0.00000 -0.60350 0.00000 0.00000
12 7PY 0.00000 -0.60350 0.00000 0.00000 0.00000
13 7PZ -0.17121 0.00000 0.00000 -0.48895 0.21849
14 8D 0 -0.02077 0.00000 0.00000 0.09637 0.30551
15 8D+1 0.00000 0.00000 0.05578 0.00000 0.00000
16 8D-1 0.00000 0.05578 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 0.14608 0.00000 0.00000 -0.14401 -0.95995
20 9D+1 0.00000 0.00000 -0.16252 0.00000 0.00000
21 9D-1 0.00000 -0.16252 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 2 F 1S -0.00033 0.00000 0.00000 0.01593 0.00733
25 2S -0.00695 0.00000 0.00000 -0.05563 -0.00413
26 3S 0.03714 0.00000 0.00000 -0.00571 -0.07967
27 4S -0.33683 0.00000 0.00000 -0.56621 0.05144
28 5PX 0.00000 0.00000 -0.06033 0.00000 0.00000
29 5PY 0.00000 -0.06033 0.00000 0.00000 0.00000
30 5PZ 0.01570 0.00000 0.00000 0.00330 0.02425
31 6PX 0.00000 0.00000 -0.03293 0.00000 0.00000
32 6PY 0.00000 -0.03293 0.00000 0.00000 0.00000
33 6PZ 0.01288 0.00000 0.00000 0.03759 0.06968
34 7PX 0.00000 0.00000 -0.15505 0.00000 0.00000
35 7PY 0.00000 -0.15505 0.00000 0.00000 0.00000
36 7PZ 0.10197 0.00000 0.00000 -0.09294 0.38147
37 8D 0 0.00119 0.00000 0.00000 -0.00133 0.00443
38 8D+1 0.00000 0.00000 -0.00142 0.00000 0.00000
39 8D-1 0.00000 -0.00142 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00855 0.00000 0.00000 -0.00085 -0.02741
43 9D+1 0.00000 0.00000 0.00513 0.00000 0.00000
44 9D-1 0.00000 0.00513 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.17658 0.17658 0.19518 0.19518 0.20695
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.04473
2 2S 0.00000 0.00000 0.00000 0.00000 -0.89046
3 3S 0.00000 0.00000 0.00000 0.00000 2.36714
4 4S 0.00000 0.00000 0.00000 0.00000 -0.69311
5 5PX -0.59995 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.59995 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.80858
8 6PX 1.02492 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 1.02492 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.47009
11 7PX -0.29445 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.29445 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12073
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.48640
15 8D+1 -0.32408 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.32408 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.56270 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.56270 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 1.58572
20 9D+1 1.30763 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 1.30763 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 1.46076 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 1.46076 0.00000
24 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00110
25 2S 0.00000 0.00000 0.00000 0.00000 -0.03743
26 3S 0.00000 0.00000 0.00000 0.00000 0.19370
27 4S 0.00000 0.00000 0.00000 0.00000 -1.77346
28 5PX 0.01810 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.01810 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.07526
31 6PX 0.09122 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.09122 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07693
34 7PX -0.69756 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 -0.69756 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.08387
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00582
38 8D+1 0.00538 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00538 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00323 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00323 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.02210
43 9D+1 -0.01721 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 -0.01721 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00074 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00074 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.24866 0.24866 0.36214 0.40640 0.40640
1 1 Li 1S 0.00000 0.00000 0.00394 0.00000 0.00000
2 2S 0.00000 0.00000 -0.74879 0.00000 0.00000
3 3S 0.00000 0.00000 1.13248 0.00000 0.00000
4 4S 0.00000 0.00000 -0.25828 0.00000 0.00000
5 5PX 0.00000 1.13003 0.00000 0.00000 -1.48087
6 5PY 1.13003 0.00000 0.00000 -1.48087 0.00000
7 5PZ 0.00000 0.00000 -0.23030 0.00000 0.00000
8 6PX 0.00000 -0.43852 0.00000 0.00000 -0.35064
9 6PY -0.43852 0.00000 0.00000 -0.35064 0.00000
10 6PZ 0.00000 0.00000 0.57929 0.00000 0.00000
11 7PX 0.00000 0.12992 0.00000 0.00000 0.06533
12 7PY 0.12992 0.00000 0.00000 0.06533 0.00000
13 7PZ 0.00000 0.00000 -0.13243 0.00000 0.00000
14 8D 0 0.00000 0.00000 1.05941 0.00000 0.00000
15 8D+1 0.00000 -0.74589 0.00000 0.00000 -0.25636
16 8D-1 -0.74589 0.00000 0.00000 -0.25636 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 -0.78444 0.00000 0.00000
20 9D+1 0.00000 1.53670 0.00000 0.00000 -1.04649
21 9D-1 1.53670 0.00000 0.00000 -1.04649 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 2 F 1S 0.00000 0.00000 -0.05986 0.00000 0.00000
25 2S 0.00000 0.00000 0.10645 0.00000 0.00000
26 3S 0.00000 0.00000 0.40648 0.00000 0.00000
27 4S 0.00000 0.00000 -1.12839 0.00000 0.00000
28 5PX 0.00000 -0.16573 0.00000 0.00000 -0.09117
29 5PY -0.16573 0.00000 0.00000 -0.09117 0.00000
30 5PZ 0.00000 0.00000 -0.02406 0.00000 0.00000
31 6PX 0.00000 -0.14585 0.00000 0.00000 -0.26382
32 6PY -0.14585 0.00000 0.00000 -0.26382 0.00000
33 6PZ 0.00000 0.00000 0.13816 0.00000 0.00000
34 7PX 0.00000 -0.40976 0.00000 0.00000 2.58082
35 7PY -0.40976 0.00000 0.00000 2.58082 0.00000
36 7PZ 0.00000 0.00000 -0.44053 0.00000 0.00000
37 8D 0 0.00000 0.00000 -0.00205 0.00000 0.00000
38 8D+1 0.00000 0.00069 0.00000 0.00000 0.01733
39 8D-1 0.00069 0.00000 0.00000 0.01733 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.01050 0.00000 0.00000
43 9D+1 0.00000 -0.02150 0.00000 0.00000 -0.03852
44 9D-1 -0.02150 0.00000 0.00000 -0.03852 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.46012 0.55636 0.55636 0.60904 0.60904
1 1 Li 1S 0.14433 0.00000 0.00000 0.00000 0.00000
2 2S 0.16842 0.00000 0.00000 0.00000 0.00000
3 3S -1.07679 0.00000 0.00000 0.00000 0.00000
4 4S 0.12437 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00054
6 5PY 0.00000 0.00000 0.00000 0.00054 0.00000
7 5PZ -1.42644 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.26886
9 6PY 0.00000 0.00000 0.00000 -0.26886 0.00000
10 6PZ -0.47803 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.06454
12 7PY 0.00000 0.00000 0.00000 0.06454 0.00000
13 7PZ 0.05981 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.51219 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 2.22469
16 8D-1 0.00000 0.00000 0.00000 2.22469 0.00000
17 8D+2 0.00000 0.00000 2.05389 0.00000 0.00000
18 8D-2 0.00000 2.05389 0.00000 0.00000 0.00000
19 9D 0 -1.61874 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -1.83207
21 9D-1 0.00000 0.00000 0.00000 -1.83207 0.00000
22 9D+2 0.00000 0.00000 -1.54621 0.00000 0.00000
23 9D-2 0.00000 -1.54621 0.00000 0.00000 0.00000
24 2 F 1S -0.00813 0.00000 0.00000 0.00000 0.00000
25 2S 0.01813 0.00000 0.00000 0.00000 0.00000
26 3S -0.01462 0.00000 0.00000 0.00000 0.00000
27 4S 1.94052 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.16946
29 5PY 0.00000 0.00000 0.00000 -0.16946 0.00000
30 5PZ -0.19345 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.49080
32 6PY 0.00000 0.00000 0.00000 -0.49080 0.00000
33 6PZ -0.54576 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.64664
35 7PY 0.00000 0.00000 0.00000 0.64664 0.00000
36 7PZ 1.69306 0.00000 0.00000 0.00000 0.00000
37 8D 0 -0.00644 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01851
39 8D-1 0.00000 0.00000 0.00000 -0.01851 0.00000
40 8D+2 0.00000 0.00000 0.00918 0.00000 0.00000
41 8D-2 0.00000 0.00918 0.00000 0.00000 0.00000
42 9D 0 0.07811 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.07475
44 9D-1 0.00000 0.00000 0.00000 0.07475 0.00000
45 9D+2 0.00000 0.00000 -0.01326 0.00000 0.00000
46 9D-2 0.00000 -0.01326 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 0.65329 1.40755 1.50209 1.50209 1.60860
1 1 Li 1S -0.02794 0.37856 0.00000 0.00000 0.00000
2 2S 0.28848 3.48520 0.00000 0.00000 0.00000
3 3S -0.51610 -0.66486 0.00000 0.00000 0.00000
4 4S 0.11407 0.12579 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.70805
7 5PZ 0.65218 2.11821 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.06508
10 6PZ -0.49306 -0.26670 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.02428
13 7PZ 0.12606 0.03305 0.00000 0.00000 0.00000
14 8D 0 2.24126 0.95521 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 0.55157
17 8D+2 0.00000 0.00000 0.00000 -0.32779 0.00000
18 8D-2 0.00000 0.00000 -0.32779 0.00000 0.00000
19 9D 0 -1.45289 -0.25662 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 -0.03660
22 9D+2 0.00000 0.00000 0.00000 0.13094 0.00000
23 9D-2 0.00000 0.00000 0.13094 0.00000 0.00000
24 2 F 1S 0.07950 0.01106 0.00000 0.00000 0.00000
25 2S 0.00657 -0.07960 0.00000 0.00000 0.00000
26 3S -1.42768 -0.04155 0.00000 0.00000 0.00000
27 4S 1.02925 -3.40031 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.06575
30 5PZ -0.02185 0.28295 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.02616
33 6PZ 0.28573 -0.03667 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.69276
36 7PZ -0.16380 1.23623 0.00000 0.00000 0.00000
37 8D 0 -0.00249 -0.03197 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02629
40 8D+2 0.00000 0.00000 0.00000 -0.03166 0.00000
41 8D-2 0.00000 0.00000 -0.03166 0.00000 0.00000
42 9D 0 -0.04298 0.84086 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 1.12939
45 9D+2 0.00000 0.00000 0.00000 1.04151 0.00000
46 9D-2 0.00000 0.00000 1.04151 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 1.60860 1.73788 1.92144 1.92144 2.09497
1 1 Li 1S 0.00000 0.90837 0.00000 0.00000 -1.19254
2 2S 0.00000 4.98192 0.00000 0.00000 -6.28474
3 3S 0.00000 -1.23216 0.00000 0.00000 1.02092
4 4S 0.00000 0.21889 0.00000 0.00000 -0.23968
5 5PX 0.70805 0.00000 0.00000 -0.04576 0.00000
6 5PY 0.00000 0.00000 -0.04576 0.00000 0.00000
7 5PZ 0.00000 2.54779 0.00000 0.00000 -4.21113
8 6PX -0.06508 0.00000 0.00000 0.29195 0.00000
9 6PY 0.00000 0.00000 0.29195 0.00000 0.00000
10 6PZ 0.00000 -0.49834 0.00000 0.00000 0.37001
11 7PX 0.02428 0.00000 0.00000 -0.07208 0.00000
12 7PY 0.00000 0.00000 -0.07208 0.00000 0.00000
13 7PZ 0.00000 0.06855 0.00000 0.00000 -0.06176
14 8D 0 0.00000 0.73139 0.00000 0.00000 -0.92674
15 8D+1 0.55157 0.00000 0.00000 -0.72865 0.00000
16 8D-1 0.00000 0.00000 -0.72865 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 -0.20984 0.00000 0.00000 -0.42329
20 9D+1 -0.03660 0.00000 0.00000 0.66533 0.00000
21 9D-1 0.00000 0.00000 0.66533 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 2 F 1S 0.00000 -0.01252 0.00000 0.00000 0.00786
25 2S 0.00000 0.12401 0.00000 0.00000 -0.20963
26 3S 0.00000 0.00152 0.00000 0.00000 0.19874
27 4S 0.00000 -4.45097 0.00000 0.00000 6.72777
28 5PX -0.06575 0.00000 0.00000 -0.97480 0.00000
29 5PY 0.00000 0.00000 -0.97480 0.00000 0.00000
30 5PZ 0.00000 0.59451 0.00000 0.00000 0.74163
31 6PX 0.02616 0.00000 0.00000 1.48274 0.00000
32 6PY 0.00000 0.00000 1.48274 0.00000 0.00000
33 6PZ 0.00000 -0.57823 0.00000 0.00000 -1.53307
34 7PX -0.69276 0.00000 0.00000 -0.76080 0.00000
35 7PY 0.00000 0.00000 -0.76080 0.00000 0.00000
36 7PZ 0.00000 2.31340 0.00000 0.00000 -1.55727
37 8D 0 0.00000 -0.00293 0.00000 0.00000 0.00051
38 8D+1 -0.02629 0.00000 0.00000 0.00581 0.00000
39 8D-1 0.00000 0.00000 0.00581 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.58467 0.00000 0.00000 0.23238
43 9D+1 1.12939 0.00000 0.00000 -0.15202 0.00000
44 9D-1 0.00000 0.00000 -0.15202 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 2.67780 5.03912 5.03912 5.06392 5.11883
1 1 Li 1S 0.20549 0.00000 0.00000 0.18480 0.00000
2 2S 0.86673 0.00000 0.00000 0.39980 0.00000
3 3S 0.21823 0.00000 0.00000 -0.10159 0.00000
4 4S -0.05193 0.00000 0.00000 0.01866 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.29707
7 5PZ 0.22235 0.00000 0.00000 0.14064 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.03927
10 6PZ 0.28133 0.00000 0.00000 -0.02418 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.01309
13 7PZ -0.07995 0.00000 0.00000 0.00263 0.00000
14 8D 0 -0.49187 0.00000 0.00000 -0.11319 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 -0.24938
17 8D+2 0.00000 0.10785 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.10785 0.00000 0.00000
19 9D 0 0.37247 0.00000 0.00000 0.08216 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 0.03875
22 9D+2 0.00000 -0.03443 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.03443 0.00000 0.00000
24 2 F 1S 0.03808 0.00000 0.00000 -0.00184 0.00000
25 2S -1.87797 0.00000 0.00000 -0.08204 0.00000
26 3S 2.82350 0.00000 0.00000 0.20334 0.00000
27 4S -2.18148 0.00000 0.00000 -0.42933 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.01387
30 5PZ -0.03006 0.00000 0.00000 0.00414 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.06293
33 6PZ 0.00157 0.00000 0.00000 -0.00846 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.25365
36 7PZ 0.44464 0.00000 0.00000 0.22044 0.00000
37 8D 0 -0.02358 0.00000 0.00000 1.18036 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 1.19261
40 8D+2 0.00000 1.17441 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 1.17441 0.00000 0.00000
42 9D 0 -0.12857 0.00000 0.00000 -0.63523 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.69558
45 9D+2 0.00000 -0.60240 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 -0.60240 0.00000 0.00000
46
V
Eigenvalues -- 5.11883
1 1 Li 1S 0.00000
2 2S 0.00000
3 3S 0.00000
4 4S 0.00000
5 5PX -0.29707
6 5PY 0.00000
7 5PZ 0.00000
8 6PX 0.03927
9 6PY 0.00000
10 6PZ 0.00000
11 7PX -0.01309
12 7PY 0.00000
13 7PZ 0.00000
14 8D 0 0.00000
15 8D+1 -0.24938
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 9D 0 0.00000
20 9D+1 0.03875
21 9D-1 0.00000
22 9D+2 0.00000
23 9D-2 0.00000
24 2 F 1S 0.00000
25 2S 0.00000
26 3S 0.00000
27 4S 0.00000
28 5PX -0.01387
29 5PY 0.00000
30 5PZ 0.00000
31 6PX 0.06293
32 6PY 0.00000
33 6PZ 0.00000
34 7PX 0.25365
35 7PY 0.00000
36 7PZ 0.00000
37 8D 0 0.00000
38 8D+1 1.19261
39 8D-1 0.00000
40 8D+2 0.00000
41 8D-2 0.00000
42 9D 0 0.00000
43 9D+1 -0.69558
44 9D-1 0.00000
45 9D+2 0.00000
46 9D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.99618
2 2S -0.05068 0.05595
3 3S -0.00382 -0.00328 0.00025
4 4S 0.00199 0.00024 -0.00003 0.00001
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00672
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.05773 0.05408 -0.00308 0.00022 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00192
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00906 -0.00843 0.00049 -0.00003 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00054
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00208 0.00199 -0.00011 0.00001 0.00000
14 8D 0 -0.00913 0.00501 -0.00027 0.00001 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00188
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 -0.00699 0.00828 -0.00048 0.00004 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00062
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 2 F 1S 0.00844 -0.01114 0.00097 0.00008 0.00000
25 2S -0.01636 0.01926 -0.00283 0.00006 0.00000
26 3S -0.02521 0.03068 -0.00375 0.00010 0.00000
27 4S 0.07156 -0.06367 0.00346 -0.00025 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.05155
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.05168 -0.14465 0.00854 -0.00083 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.03746
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.03913 -0.10623 0.00632 -0.00060 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00595
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ -0.01080 -0.00211 0.00013 -0.00004 0.00000
37 8D 0 0.00139 0.00053 -0.00005 0.00001 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00457 0.00691 -0.00043 0.00003 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00168
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00672
7 5PZ 0.00000 0.05240
8 6PX 0.00000 0.00000 0.00055
9 6PY -0.00192 0.00000 0.00000 0.00055
10 6PZ 0.00000 -0.00816 0.00000 0.00000 0.00127
11 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000
12 7PY 0.00054 0.00000 0.00000 -0.00015 0.00000
13 7PZ 0.00000 0.00192 0.00000 0.00000 -0.00030
14 8D 0 0.00000 0.00488 0.00000 0.00000 -0.00076
15 8D+1 0.00000 0.00000 -0.00054 0.00000 0.00000
16 8D-1 0.00188 0.00000 0.00000 -0.00054 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 0.00802 0.00000 0.00000 -0.00124
20 9D+1 0.00000 0.00000 -0.00018 0.00000 0.00000
21 9D-1 0.00062 0.00000 0.00000 -0.00018 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 2 F 1S 0.00000 -0.00871 0.00000 0.00000 0.00143
25 2S 0.00000 0.01519 0.00000 0.00000 -0.00330
26 3S 0.00000 0.02569 0.00000 0.00000 -0.00506
27 4S 0.00000 -0.06202 0.00000 0.00000 0.00958
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Beta Density Matrix:
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2 2S -0.05068 0.05595
3 3S -0.00382 -0.00328 0.00025
4 4S 0.00199 0.00024 -0.00003 0.00001
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27 4S 0.00000 0.00000 0.00000 -0.00955 0.00000
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29 5PY 0.01440 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00006
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25 2S 0.00000 0.00000 0.00000 -0.09746 0.23675
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29 5PY 0.00475 0.00000 0.00000 0.00000 0.00000
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31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00055 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
26 3S 0.32132
27 4S -0.00827 0.07499
28 5PX 0.00000 0.00000 0.39553
29 5PY 0.00000 0.00000 0.00000 0.39553
30 5PZ -0.00060 0.17035 0.00000 0.00000 0.40104
31 6PX 0.00000 0.00000 0.28745 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.28745 0.00000
33 6PZ -0.00895 0.12438 0.00000 0.00000 0.29221
34 7PX 0.00000 0.00000 0.04569 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.04569 0.00000
36 7PZ 0.01211 0.00338 0.00000 0.00000 0.00997
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40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
31 6PX 0.20890
32 6PY 0.00000 0.20890
33 6PZ 0.00000 0.00000 0.21314
34 7PX 0.03321 0.00000 0.00000 0.00528
35 7PY 0.00000 0.03321 0.00000 0.00000 0.00528
36 7PZ 0.00000 0.00000 0.00694 0.00000 0.00000
37 8D 0 0.00000 0.00000 -0.00108 0.00000 0.00000
38 8D+1 -0.00124 0.00000 0.00000 -0.00020 0.00000
39 8D-1 0.00000 -0.00124 0.00000 0.00000 -0.00020
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -0.01301 0.00000 0.00000
43 9D+1 -0.00938 0.00000 0.00000 -0.00149 0.00000
44 9D-1 0.00000 -0.00938 0.00000 0.00000 -0.00149
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00083
37 8D 0 -0.00003 0.00001
38 8D+1 0.00000 0.00000 0.00001
39 8D-1 0.00000 0.00000 0.00000 0.00001
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00023 0.00007 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00006 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00086
43 9D+1 0.00000 0.00000 0.00042
44 9D-1 0.00000 0.00000 0.00000 0.00042
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 9D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 1.99237
2 2S -0.01321 0.11190
3 3S -0.00121 -0.00565 0.00051
4 4S 0.00027 0.00024 -0.00005 0.00001
5 5PX 0.00000 0.00000 0.00000 0.00000 0.01343
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 -0.00241
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 0.00018
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 2 F 1S 0.00001 -0.00070 0.00004 0.00000 0.00000
25 2S -0.00030 0.00689 -0.00071 0.00001 0.00000
26 3S -0.00316 0.02266 -0.00211 0.00003 0.00000
27 4S 0.02392 -0.08664 0.00433 -0.00019 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00624
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00146 0.01217 -0.00023 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02313
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ -0.01439 0.04105 -0.00100 0.00002 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00807
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00574 0.00221 -0.00007 0.00001 0.00000
37 8D 0 0.00004 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00180 -0.00001 -0.00001 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00060
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.01343
7 5PZ 0.00000 0.10480
8 6PX 0.00000 0.00000 0.00110
9 6PY -0.00241 0.00000 0.00000 0.00110
10 6PZ 0.00000 -0.01022 0.00000 0.00000 0.00255
11 7PX 0.00000 0.00000 -0.00017 0.00000 0.00000
12 7PY 0.00018 0.00000 0.00000 -0.00017 0.00000
13 7PZ 0.00000 0.00064 0.00000 0.00000 -0.00033
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 2 F 1S 0.00000 -0.00085 0.00000 0.00000 0.00005
25 2S 0.00000 0.00824 0.00000 0.00000 -0.00069
26 3S 0.00000 0.02638 0.00000 0.00000 -0.00229
27 4S 0.00000 -0.07538 0.00000 0.00000 0.00843
28 5PX 0.00000 0.00000 -0.00068 0.00000 0.00000
29 5PY 0.00624 0.00000 0.00000 -0.00068 0.00000
30 5PZ 0.00000 0.01376 0.00000 0.00000 0.00059
31 6PX 0.00000 0.00000 -0.00300 0.00000 0.00000
32 6PY 0.02313 0.00000 0.00000 -0.00300 0.00000
33 6PZ 0.00000 0.02509 0.00000 0.00000 0.00269
34 7PX 0.00000 0.00000 -0.00181 0.00000 0.00000
35 7PY 0.00807 0.00000 0.00000 -0.00181 0.00000
36 7PZ 0.00000 -0.00071 0.00000 0.00000 0.00020
37 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.00005 0.00000 0.00000 0.00004
43 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
44 9D-1 0.00060 0.00000 0.00000 -0.00002 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00009
12 7PY 0.00000 0.00009
13 7PZ 0.00000 0.00000 0.00014
14 8D 0 0.00000 0.00000 0.00000 0.00095
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00105
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 0.00130 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031
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 2 F 1S 0.00000 0.00000 0.00000 -0.00008 0.00000
25 2S 0.00000 0.00000 0.00002 0.00161 0.00000
26 3S 0.00000 0.00000 0.00009 0.00350 0.00000
27 4S 0.00000 0.00000 -0.00055 -0.00343 0.00000
28 5PX 0.00004 0.00000 0.00000 0.00000 0.00382
29 5PY 0.00000 0.00004 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000
31 6PX 0.00018 0.00000 0.00000 0.00000 0.01052
32 6PY 0.00000 0.00018 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 -0.00020 -0.00215 0.00000
34 7PX 0.00015 0.00000 0.00000 0.00000 0.00174
35 7PY 0.00000 0.00015 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 -0.00002 -0.00006 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 -0.00008 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00105
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 0.00247
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011
21 9D-1 0.00031 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 2 F 1S 0.00000 0.00000 0.00000 -0.00012 0.00000
25 2S 0.00000 0.00000 0.00000 0.00070 0.00000
26 3S 0.00000 0.00000 0.00000 0.00233 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00632 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00082
29 5PY 0.00382 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 -0.00173 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00267
32 6PY 0.01052 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 -0.00682 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00067
35 7PY 0.00174 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00035 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00011
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 F 1S 0.00000 0.00000 0.00000 2.09532
25 2S 0.00000 0.00000 0.00000 -0.04510 0.47350
26 3S 0.00000 0.00000 0.00000 -0.05005 0.43435
27 4S 0.00000 0.00000 0.00000 0.00047 0.00094
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00082 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00267 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00067 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.64264
27 4S -0.01190 0.14999
28 5PX 0.00000 0.00000 0.79107
29 5PY 0.00000 0.00000 0.00000 0.79107
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.80207
31 6PX 0.00000 0.00000 0.28190 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.28190 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.28657
34 7PX 0.00000 0.00000 0.01138 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.01138 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00248
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PX 0.41780
32 6PY 0.00000 0.41780
33 6PZ 0.00000 0.00000 0.42629
34 7PX 0.03744 0.00000 0.00000 0.01056
35 7PY 0.00000 0.03744 0.00000 0.00000 0.01056
36 7PZ 0.00000 0.00000 0.00782 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00166
37 8D 0 0.00000 0.00002
38 8D+1 0.00000 0.00000 0.00001
39 8D-1 0.00000 0.00000 0.00000 0.00001
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00007 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00006 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00173
43 9D+1 0.00000 0.00000 0.00084
44 9D-1 0.00000 0.00000 0.00000 0.00084
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 9D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.98681 0.99340 0.99340 0.00000
2 2S 0.09092 0.04546 0.04546 0.00000
3 3S -0.00616 -0.00308 -0.00308 0.00000
4 4S 0.00035 0.00018 0.00018 0.00000
5 5PX 0.04925 0.02462 0.02462 0.00000
6 5PY 0.04925 0.02462 0.02462 0.00000
7 5PZ 0.09171 0.04586 0.04586 0.00000
8 6PX -0.00699 -0.00350 -0.00350 0.00000
9 6PY -0.00699 -0.00350 -0.00350 0.00000
10 6PZ 0.00101 0.00050 0.00050 0.00000
11 7PX 0.00047 0.00023 0.00023 0.00000
12 7PY 0.00047 0.00023 0.00023 0.00000
13 7PZ -0.00025 -0.00012 -0.00012 0.00000
14 8D 0 0.00154 0.00077 0.00077 0.00000
15 8D+1 0.01757 0.00879 0.00879 0.00000
16 8D-1 0.01757 0.00879 0.00879 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 -0.00857 -0.00429 -0.00429 0.00000
20 9D+1 0.00458 0.00229 0.00229 0.00000
21 9D-1 0.00458 0.00229 0.00229 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 2 F 1S 1.99900 0.99950 0.99950 0.00000
25 2S 0.87947 0.43974 0.43974 0.00000
26 3S 1.06245 0.53123 0.53123 0.00000
27 4S 0.00366 0.00183 0.00183 0.00000
28 5PX 1.09458 0.54729 0.54729 0.00000
29 5PY 1.09458 0.54729 0.54729 0.00000
30 5PZ 1.11418 0.55709 0.55709 0.00000
31 6PX 0.77064 0.38532 0.38532 0.00000
32 6PY 0.77064 0.38532 0.38532 0.00000
33 6PZ 0.76496 0.38248 0.38248 0.00000
34 7PX 0.06819 0.03409 0.03409 0.00000
35 7PY 0.06819 0.03409 0.03409 0.00000
36 7PZ 0.01889 0.00945 0.00945 0.00000
37 8D 0 0.00014 0.00007 0.00007 0.00000
38 8D+1 0.00009 0.00004 0.00004 0.00000
39 8D-1 0.00009 0.00004 0.00004 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00013 -0.00006 -0.00006 0.00000
43 9D+1 0.00162 0.00081 0.00081 0.00000
44 9D-1 0.00162 0.00081 0.00081 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Li 2.182475 0.104654
2 F 0.104654 9.608217
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 0.712871 0.000000
2 F -0.712871 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 0.712871 0.000000
2 F -0.712871 0.000000
Electronic spatial extent (au): <R**2>= 30.7666
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -6.5073 Tot= 6.5073
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.1682 YY= -7.1682 ZZ= -0.6239
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.1814 YY= -2.1814 ZZ= 4.3628
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -12.6559 XYY= 0.0000
XXY= 0.0000 XXZ= -1.5782 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.5782 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.5779 YYYY= -7.5779 ZZZZ= -7.1442 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.5260 XXZZ= -3.8677 YYZZ= -3.8677
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.137774610674D+00 E-N=-2.762379628889D+02 KE= 1.068483511145D+02
Symmetry A1 KE= 9.541868260727D+01
Symmetry A2 KE=-3.381671927444D-52
Symmetry B1 KE= 5.714834253603D+00
Symmetry B2 KE= 5.714834253603D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -26.126879 37.250125
2 O -2.442847 3.576177
3 O -1.382416 3.901450
4 O -0.499318 2.981589
5 O -0.474300 2.857417
6 O -0.474300 2.857417
7 V -0.010619 0.057734
8 V 0.012298 0.015981
9 V 0.012298 0.015981
10 V 0.017225 0.037346
11 V 0.033432 0.069333
12 V 0.055474 0.104737
13 V 0.055474 0.104737
14 V 0.088525 0.134846
15 V 0.173689 0.309265
16 V 0.176579 0.254482
17 V 0.176579 0.254482
18 V 0.195182 0.213944
19 V 0.195182 0.213944
20 V 0.206951 0.327388
21 V 0.248657 0.516907
22 V 0.248657 0.516907
23 V 0.362142 0.645975
24 V 0.406398 0.479409
25 V 0.406398 0.479409
26 V 0.460119 0.807431
27 V 0.556357 0.639911
28 V 0.556357 0.639911
29 V 0.609035 0.878672
30 V 0.609035 0.878672
31 V 0.653292 0.984990
32 V 1.407547 2.106480
33 V 1.502091 1.649365
34 V 1.502091 1.649365
35 V 1.608595 1.813097
36 V 1.608595 1.813097
37 V 1.737878 3.872374
38 V 1.921436 4.947416
39 V 1.921436 4.947416
40 V 2.094971 5.484766
41 V 2.677800 5.812567
42 V 5.039124 6.642209
43 V 5.039124 6.642209
44 V 5.063915 6.753256
45 V 5.118831 6.735919
46 V 5.118831 6.735919
Total kinetic energy from orbitals= 1.068483511145D+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 Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 4.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\F1Li1\LOOS\04-Apr-201
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359
565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9570921\MP2=-107.1859
105\MP3=-107.1809022\PUHF=-106.9570921\PMP2-0=-107.1859105\MP4SDQ=-107
.1870818\CCSD=-107.1852473\CCSD(T)=-107.1901632\RMSD=5.774e-09\PG=C*V
[C*(Li1F1)]\\@
I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID,
BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.
Job cpu time: 0 days 0 hours 25 minutes 20.9 seconds.
File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:09:10 2019.
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