loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
dfa28a56f2
srDFT_G2/Ref/Molecules/g09/LiF.out

1279 lines
71 KiB
Plaintext
Raw Normal View History

g09 output files
2019-03-26 09:43:27 +01:00
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/41496/Gau-39962.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39963.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:00:12 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 Tue Mar 26 00:00:12 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 Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 5 primitive shells out of 44 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803
0.2403000000D-01 0.1000000000D+01
Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.216075670803
0.1239000000D+00 0.1000000000D+01
Atom F2 Shell 7 S 7 bf 15 - 15 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 8 S 7 bf 16 - 16 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 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 0.738691890268
0.3897000000D+00 0.1000000000D+01
Atom F2 Shell 10 P 3 bf 18 - 20 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 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.738691890268
0.3471000000D+00 0.1000000000D+01
Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 0.738691890268
0.1640000000D+01 0.1000000000D+01
There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 6 symmetry adapted basis functions of B1 symmetry.
There are 6 symmetry adapted basis functions of B2 symmetry.
28 basis functions, 65 primitive gaussians, 30 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 Tue Mar 26 00:00:12 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= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
Leave Link 302 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 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= -106.975901729187
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) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (DLTA) (DLTA)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1
(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=941515.
IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505
LenX= 33485505 LenY= 33484164
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -106.869585580642
DIIS: error= 5.71D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -106.869585580642 IErMin= 1 ErrMin= 5.71D-02
ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01
IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.314 Goal= None Shift= 0.000
GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.06D-02 MaxDP=1.18D-01 OVMax= 1.30D-01
Cycle 2 Pass 1 IDiag 1:
E= -106.909870661279 Delta-E= -0.040285080637 Rises=F Damp=T
DIIS: error= 1.79D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -106.909870661279 IErMin= 2 ErrMin= 1.79D-02
ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-03 BMatP= 1.23D-01
IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01
Coeff-Com: -0.202D+00 0.120D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.166D+00 0.117D+01
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=1.49D-03 MaxDP=1.38D-02 DE=-4.03D-02 OVMax= 5.30D-02
Cycle 3 Pass 1 IDiag 1:
E= -106.945070430466 Delta-E= -0.035199769187 Rises=F Damp=F
DIIS: error= 1.15D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -106.945070430466 IErMin= 3 ErrMin= 1.15D-03
ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-05 BMatP= 9.53D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02
Coeff-Com: -0.445D-02-0.487D-01 0.105D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.440D-02-0.482D-01 0.105D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=2.07D-04 MaxDP=1.84D-03 DE=-3.52D-02 OVMax= 2.18D-03
Cycle 4 Pass 1 IDiag 1:
E= -106.945120018242 Delta-E= -0.000049587776 Rises=F Damp=F
DIIS: error= 2.54D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -106.945120018242 IErMin= 4 ErrMin= 2.54D-04
ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 5.51D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
Coeff-Com: 0.608D-02-0.496D-03-0.262D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.606D-02-0.495D-03-0.261D+00 0.126D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=5.62D-05 MaxDP=4.92D-04 DE=-4.96D-05 OVMax= 9.95D-04
Cycle 5 Pass 1 IDiag 1:
E= -106.945122836133 Delta-E= -0.000002817892 Rises=F Damp=F
DIIS: error= 4.43D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -106.945122836133 IErMin= 5 ErrMin= 4.43D-05
ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.09D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01
Coeff: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=1.33D-05 MaxDP=1.00D-04 DE=-2.82D-06 OVMax= 2.63D-04
Cycle 6 Pass 1 IDiag 1:
E= -106.945122945822 Delta-E= -0.000000109689 Rises=F Damp=F
DIIS: error= 6.61D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -106.945122945822 IErMin= 6 ErrMin= 6.61D-06
ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 4.03D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01
Coeff: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=2.34D-06 MaxDP=2.16D-05 DE=-1.10D-07 OVMax= 4.86D-05
Cycle 7 Pass 1 IDiag 1:
E= -106.945122948788 Delta-E= -0.000000002966 Rises=F Damp=F
DIIS: error= 7.83D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -106.945122948788 IErMin= 7 ErrMin= 7.83D-07
ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 8.99D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00
Coeff-Com: 0.119D+01
Coeff: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00
Coeff: 0.119D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=2.99D-07 MaxDP=3.00D-06 DE=-2.97D-09 OVMax= 6.61D-06
Cycle 8 Pass 1 IDiag 1:
E= -106.945122948843 Delta-E= -0.000000000054 Rises=F Damp=F
DIIS: error= 2.08D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -106.945122948843 IErMin= 8 ErrMin= 2.08D-07
ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 1.76D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01
Coeff-Com: -0.468D+00 0.140D+01
Coeff: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01
Coeff: -0.468D+00 0.140D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=5.62D-08 MaxDP=5.86D-07 DE=-5.44D-11 OVMax= 1.18D-06
Cycle 9 Pass 1 IDiag 1:
E= -106.945122948845 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.34D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -106.945122948845 IErMin= 9 ErrMin= 3.34D-08
ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.14D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02
Coeff-Com: 0.492D-01-0.387D+00 0.134D+01
Coeff: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02
Coeff: 0.492D-01-0.387D+00 0.134D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=1.71D-08 MaxDP=1.87D-07 DE=-2.00D-12 OVMax= 2.59D-07
Cycle 10 Pass 1 IDiag 1:
E= -106.945122948845 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.81D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -106.945122948845 IErMin=10 ErrMin= 1.81D-09
ErrMax= 1.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-16 BMatP= 2.97D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03
Coeff-Com: -0.210D-02 0.483D-01-0.239D+00 0.119D+01
Coeff: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03
Coeff: -0.210D-02 0.483D-01-0.239D+00 0.119D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=1.57D-09 MaxDP=1.62D-08 DE=-2.98D-13 OVMax= 1.71D-08
SCF Done: E(ROHF) = -106.945122949 A.U. after 10 cycles
NFock= 10 Conv=0.16D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1
(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= 2.40D-02 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 5.73D-04
Largest core mixing into a valence orbital is 2.30D-04
Largest valence mixing into a core orbital is 5.73D-04
Largest core mixing into a valence orbital is 2.30D-04
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0
NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22
Singles contribution to E2= -0.1282984538D-17
Leave Link 801 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2
(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= 33372022
LASXX= 7805 LTotXX= 7805 LenRXX= 7805
LTotAB= 9237 MaxLAS= 48360 LenRXY= 48360
NonZer= 52728 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 777061
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= 33372022
LASXX= 7805 LTotXX= 7805 LenRXX= 48360
LTotAB= 6635 MaxLAS= 48360 LenRXY= 6635
NonZer= 52728 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 775891
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 = 0.6465460842D-02 E2= -0.2855554908D-01
alpha-beta T2 = 0.3319188385D-01 E2= -0.1497305854D+00
beta-beta T2 = 0.6465460842D-02 E2= -0.2855554908D-01
ANorm= 0.1022801450D+01
E2 = -0.2068416836D+00 EUMP2 = -0.10715196463243D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715196463D+03
Leave Link 804 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2
(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=905695.
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= 406 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)= -0.43950007D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.5553734D-02 conv= 1.00D-05.
RLE energy= -0.2065146316
E3= 0.47225706D-02 EROMP3= -0.10714724206D+03
E4(SDQ)= -0.60101701D-02 ROMP4(SDQ)= -0.10715325223D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20651411 E(Corr)= -107.15163706
NORM(A)= 0.10227188D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.7265901D-01 conv= 1.00D-05.
RLE energy= -0.2058292377
DE(Corr)= -0.20142802 E(CORR)= -107.14655097 Delta= 5.09D-03
NORM(A)= 0.10223724D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4367341D-01 conv= 1.00D-05.
RLE energy= -0.2064033822
DE(Corr)= -0.20215432 E(CORR)= -107.14727727 Delta=-7.26D-04
NORM(A)= 0.10226940D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1694341D-01 conv= 1.00D-05.
RLE energy= 0.5769039504
DE(Corr)= -0.20313994 E(CORR)= -107.14826289 Delta=-9.86D-04
NORM(A)= 0.46425851D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6454641D+01 conv= 1.00D-05.
RLE energy= -0.2072641348
DE(Corr)= 0.47154035E-01 E(CORR)= -106.89796891 Delta= 2.50D-01
NORM(A)= 0.10232297D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0762251D-01 conv= 1.00D-05.
RLE energy= -0.2079155583
DE(Corr)= -0.20376956 E(CORR)= -107.14889251 Delta=-2.51D-01
NORM(A)= 0.10250661D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.0598287D-02 conv= 1.00D-05.
RLE energy= -0.2077416999
DE(Corr)= -0.20660872 E(CORR)= -107.15173167 Delta=-2.84D-03
NORM(A)= 0.10251518D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.1476993D-02 conv= 1.00D-05.
RLE energy= -0.2074531938
DE(Corr)= -0.20671407 E(CORR)= -107.15183701 Delta=-1.05D-04
NORM(A)= 0.10253684D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.7066382D-02 conv= 1.00D-05.
RLE energy= -0.2072830085
DE(Corr)= -0.20687750 E(CORR)= -107.15200045 Delta=-1.63D-04
NORM(A)= 0.10255634D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.1410017D-03 conv= 1.00D-05.
RLE energy= -0.2070982568
DE(Corr)= -0.20698130 E(CORR)= -107.15210425 Delta=-1.04D-04
NORM(A)= 0.10258157D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.0270105D-04 conv= 1.00D-05.
RLE energy= -0.2070978021
DE(Corr)= -0.20709924 E(CORR)= -107.15222218 Delta=-1.18D-04
NORM(A)= 0.10258206D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.9992790D-04 conv= 1.00D-05.
RLE energy= -0.2070978690
DE(Corr)= -0.20709828 E(CORR)= -107.15222122 Delta= 9.60D-07
NORM(A)= 0.10258227D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.6009722D-05 conv= 1.00D-05.
RLE energy= -0.2070981562
DE(Corr)= -0.20709862 E(CORR)= -107.15222157 Delta=-3.41D-07
NORM(A)= 0.10258228D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.9016768D-05 conv= 1.00D-05.
RLE energy= -0.2070983980
DE(Corr)= -0.20709854 E(CORR)= -107.15222149 Delta= 7.19D-08
NORM(A)= 0.10258224D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.7320270D-05 conv= 1.00D-05.
RLE energy= -0.2070984428
DE(Corr)= -0.20709844 E(CORR)= -107.15222139 Delta= 1.01D-07
NORM(A)= 0.10258221D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.9620415D-06 conv= 1.00D-05.
RLE energy= -0.2070984225
DE(Corr)= -0.20709844 E(CORR)= -107.15222138 Delta= 8.05D-09
NORM(A)= 0.10258221D+01
CI/CC converged in 16 iterations to DelEn= 8.05D-09 Conv= 1.00D-07 ErrA1= 9.96D-06 Conv= 1.00D-05
Largest amplitude= 4.25D-02
Time for triples= 3.90 seconds.
T4(CCSD)= -0.36128107D-02
T5(CCSD)= 0.90866852D-03
CCSD(T)= -0.10715492553D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 8.0
(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) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (DLTA) (DLTA)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444
Alpha occ. eigenvalues -- -0.46444
Alpha virt. eigenvalues -- -0.00249 0.04971 0.04971 0.08732 0.15564
Alpha virt. eigenvalues -- 0.19219 0.19219 0.29706 0.36554 0.36554
Alpha virt. eigenvalues -- 0.43840 0.43840 0.54092 1.67281 1.79451
Alpha virt. eigenvalues -- 1.79451 2.61121 4.13516 4.15946 4.15946
Alpha virt. eigenvalues -- 4.16190 4.16190
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444
1 1 Li 1S 0.00018 0.99729 -0.07171 0.11227 0.00000
2 2S 0.00114 0.01000 0.03112 -0.09792 0.00000
3 3S -0.00031 -0.00427 0.00077 0.06022 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.13169
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00127 -0.00758 0.04112 -0.07601 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00882
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -0.00031 0.00341 -0.00482 0.05975 0.00000
10 6D 0 0.00069 -0.00131 0.01209 0.02652 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06648
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.99711 -0.00594 -0.23055 -0.01484 0.00000
16 2S 0.01485 0.01128 0.48318 0.04602 0.00000
17 3S -0.00404 0.01381 0.56437 0.03397 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.62720
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.00038 -0.01012 -0.02386 0.63289 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.46222
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00045 -0.00328 -0.02666 0.49894 0.00000
24 6D 0 0.00003 0.00107 0.00371 -0.00939 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00815
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O V V V V
Eigenvalues -- -0.46444 -0.00249 0.04971 0.04971 0.08732
1 1 Li 1S 0.00000 -0.13091 0.00000 0.00000 -0.09223
2 2S 0.00000 -0.05440 0.00000 0.00000 0.01936
3 3S 0.00000 0.88774 0.00000 0.00000 0.45503
4 4PX 0.00000 0.00000 -0.02572 0.00000 0.00000
5 4PY 0.13169 0.00000 0.00000 -0.02572 0.00000
6 4PZ 0.00000 -0.19383 0.00000 0.00000 -0.43058
7 5PX 0.00000 0.00000 1.00988 0.00000 0.00000
8 5PY -0.00882 0.00000 0.00000 1.00988 0.00000
9 5PZ 0.00000 -0.41549 0.00000 0.00000 1.07944
10 6D 0 0.00000 0.03108 0.00000 0.00000 -0.14983
11 6D+1 0.00000 0.00000 -0.10167 0.00000 0.00000
12 6D-1 0.06648 0.00000 0.00000 -0.10167 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00590 0.00000 0.00000 0.01854
16 2S 0.00000 -0.01128 0.00000 0.00000 -0.05984
17 3S 0.00000 -0.02899 0.00000 0.00000 -0.01237
18 4PX 0.00000 0.00000 -0.07113 0.00000 0.00000
19 4PY 0.62720 0.00000 0.00000 -0.07113 0.00000
20 4PZ 0.00000 0.02029 0.00000 0.00000 -0.01272
21 5PX 0.00000 0.00000 -0.05412 0.00000 0.00000
22 5PY 0.46222 0.00000 0.00000 -0.05412 0.00000
23 5PZ 0.00000 0.02550 0.00000 0.00000 -0.08638
24 6D 0 0.00000 -0.00075 0.00000 0.00000 0.00012
25 6D+1 0.00000 0.00000 0.00012 0.00000 0.00000
26 6D-1 -0.00815 0.00000 0.00000 0.00012 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.15564 0.19219 0.19219 0.29706 0.36554
1 1 Li 1S 0.03207 0.00000 0.00000 0.02991 0.00000
2 2S 1.60901 0.00000 0.00000 1.10077 0.00000
3 3S -1.53571 0.00000 0.00000 -0.78235 0.00000
4 4PX 0.00000 1.23746 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 1.23746 0.00000 0.00000
6 4PZ -0.66650 0.00000 0.00000 0.77023 0.00000
7 5PX 0.00000 -0.78386 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.78386 0.00000 0.00000
9 5PZ 0.30231 0.00000 0.00000 -0.48644 0.00000
10 6D 0 0.16983 0.00000 0.00000 -0.62843 0.00000
11 6D+1 0.00000 -0.26872 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.26872 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.99976
15 2 F 1S -0.00797 0.00000 0.00000 0.02610 0.00000
16 2S 0.02115 0.00000 0.00000 -0.06357 0.00000
17 3S 0.00203 0.00000 0.00000 -0.07772 0.00000
18 4PX 0.00000 -0.09795 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.09795 0.00000 0.00000
20 4PZ 0.02033 0.00000 0.00000 0.14424 0.00000
21 5PX 0.00000 -0.08577 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.08577 0.00000 0.00000
23 5PZ 0.03129 0.00000 0.00000 0.22474 0.00000
24 6D 0 -0.00119 0.00000 0.00000 -0.00421 0.00000
25 6D+1 0.00000 -0.00406 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00406 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00631
16 17 18 19 20
V V V V V
Eigenvalues -- 0.36554 0.43840 0.43840 0.54092 1.67281
1 1 Li 1S 0.00000 0.00000 0.00000 0.05455 0.18496
2 2S 0.00000 0.00000 0.00000 1.07437 0.34479
3 3S 0.00000 0.00000 0.00000 -0.40862 -0.25784
4 4PX 0.00000 0.46045 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.46045 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 1.30640 0.14678
7 5PX 0.00000 -0.14188 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.14188 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.40378 -0.15601
10 6D 0 0.00000 0.00000 0.00000 1.13959 -0.14594
11 6D+1 0.00000 1.08956 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 1.08956 0.00000 0.00000
13 6D+2 0.99976 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.00000 0.09240 0.00663
16 2S 0.00000 0.00000 0.00000 -0.05113 -0.06356
17 3S 0.00000 0.00000 0.00000 -1.28180 0.04499
18 4PX 0.00000 -0.19568 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.19568 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00748 -0.95989
21 5PX 0.00000 -0.43421 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.43421 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.25408 1.13117
24 6D 0 0.00000 0.00000 0.00000 -0.00691 0.00423
25 6D+1 0.00000 -0.00366 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00366 0.00000 0.00000
27 6D+2 0.00631 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.79451 1.79451 2.61121 4.13516 4.15946
1 1 Li 1S 0.00000 0.00000 -0.12911 -0.01870 0.00000
2 2S 0.00000 0.00000 -0.84508 -0.00005 0.00000
3 3S 0.00000 0.00000 0.23921 0.00239 0.00000
4 4PX 0.00000 -0.34599 0.00000 0.00000 0.00000
5 4PY -0.34599 0.00000 0.00000 0.00000 0.07693
6 4PZ 0.00000 0.00000 -0.96548 -0.01891 0.00000
7 5PX 0.00000 0.07147 0.00000 0.00000 0.00000
8 5PY 0.07147 0.00000 0.00000 0.00000 -0.03515
9 5PZ 0.00000 0.00000 0.24144 0.01544 0.00000
10 6D 0 0.00000 0.00000 -0.54340 0.01446 0.00000
11 6D+1 0.00000 -0.39985 0.00000 0.00000 0.00000
12 6D-1 -0.39985 0.00000 0.00000 0.00000 0.07043
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.04395 0.00075 0.00000
16 2S 0.00000 0.00000 -1.86488 -0.00456 0.00000
17 3S 0.00000 0.00000 2.66942 -0.00034 0.00000
18 4PX 0.00000 -0.96380 0.00000 0.00000 0.00000
19 4PY -0.96380 0.00000 0.00000 0.00000 0.03590
20 4PZ 0.00000 0.00000 0.07631 0.01478 0.00000
21 5PX 0.00000 1.29042 0.00000 0.00000 0.00000
22 5PY 1.29042 0.00000 0.00000 0.00000 -0.07373
23 5PZ 0.00000 0.00000 -0.28660 -0.01025 0.00000
24 6D 0 0.00000 0.00000 0.00437 1.00028 0.00000
25 6D+1 0.00000 0.01786 0.00000 0.00000 0.00000
26 6D-1 0.01786 0.00000 0.00000 0.00000 1.00172
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
V V V
Eigenvalues -- 4.15946 4.16190 4.16190
1 1 Li 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4PX 0.07693 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000
7 5PX -0.03515 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000
11 6D+1 0.07043 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.04124
14 6D-2 0.00000 -0.04124 0.00000
15 2 F 1S 0.00000 0.00000 0.00000
16 2S 0.00000 0.00000 0.00000
17 3S 0.00000 0.00000 0.00000
18 4PX 0.03590 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000
21 5PX -0.07373 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000
25 6D+1 1.00172 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 1.00059
28 6D-2 0.00000 1.00059 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.01233
2 2S -0.00325 0.01066
3 3S 0.00245 -0.00592 0.00365
4 4PX 0.00000 0.00000 0.00000 0.01734
5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734
6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116
9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000
10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000
16 2S -0.01823 0.01066 0.00309 0.00000 0.00000
17 3S -0.02289 0.01437 0.00243 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260
20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087
23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000
24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00753
7 5PX 0.00000 0.00008
8 5PY 0.00000 0.00000 0.00008
9 5PZ -0.00477 0.00000 0.00000 0.00360
10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085
11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248
16 2S 0.01630 0.00000 0.00000 0.00046 0.00706
17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770
18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000
20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651
21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000
23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291
24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021
25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00442
12 6D-1 0.00000 0.00442
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473
18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421
21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070
25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.23593
17 3S 0.27435 0.31988
18 4PX 0.00000 0.00000 0.39338
19 4PY 0.00000 0.00000 0.00000 0.39338
20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122
21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000
23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644
24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604
25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.21364
22 5PY 0.00000 0.21364
23 5PZ 0.00000 0.00000 0.24966
24 6D 0 0.00000 0.00000 -0.00479 0.00010
25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007
26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00007
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.01233
2 2S -0.00325 0.01066
3 3S 0.00245 -0.00592 0.00365
4 4PX 0.00000 0.00000 0.00000 0.01734
5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734
6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116
9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000
10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000
16 2S -0.01823 0.01066 0.00309 0.00000 0.00000
17 3S -0.02289 0.01437 0.00243 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260
20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087
23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000
24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00753
7 5PX 0.00000 0.00008
8 5PY 0.00000 0.00000 0.00008
9 5PZ -0.00477 0.00000 0.00000 0.00360
10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085
11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248
16 2S 0.01630 0.00000 0.00000 0.00046 0.00706
17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770
18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000
20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651
21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000
23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291
24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021
25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00442
12 6D-1 0.00000 0.00442
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473
18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421
21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070
25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.23593
17 3S 0.27435 0.31988
18 4PX 0.00000 0.00000 0.39338
19 4PY 0.00000 0.00000 0.00000 0.39338
20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122
21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000
23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644
24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604
25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.21364
22 5PY 0.00000 0.21364
23 5PZ 0.00000 0.00000 0.24966
24 6D 0 0.00000 0.00000 -0.00479 0.00010
25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007
26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00007
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 2.02465
2 2S -0.00085 0.02132
3 3S 0.00077 -0.01019 0.00729
4 4PX 0.00000 0.00000 0.00000 0.03468
5 4PY 0.00000 0.00000 0.00000 0.00000 0.03468
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.00146 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00146
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00001 -0.00029 -0.00006 0.00000 0.00000
16 2S -0.00034 0.00382 0.00078 0.00000 0.00000
17 3S -0.00287 0.01061 0.00137 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00999 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00999
20 4PZ -0.00177 0.00529 -0.00102 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.03758 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.03758
23 5PZ -0.02010 0.01921 -0.00476 0.00000 0.00000
24 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00006 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00006
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.01505
7 5PX 0.00000 0.00016
8 5PY 0.00000 0.00000 0.00016
9 5PZ -0.00597 0.00000 0.00000 0.00721
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00170
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S -0.00069 0.00000 0.00000 0.00000 -0.00034
16 2S 0.00885 0.00000 0.00000 0.00010 0.00476
17 3S 0.02106 0.00000 0.00000 -0.00029 0.00772
18 4PX 0.00000 -0.00026 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000
20 4PZ 0.00481 0.00000 0.00000 0.00103 0.00001
21 5PX 0.00000 -0.00114 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00114 0.00000 0.00000
23 5PZ 0.00952 0.00000 0.00000 0.00508 0.00304
24 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00884
12 6D-1 0.00000 0.00884
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09526
16 2S 0.00000 0.00000 0.00000 0.00000 -0.04505
17 3S 0.00000 0.00000 0.00000 0.00000 -0.04986
18 4PX 0.01105 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.01105 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.03089 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.03089 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00004 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00004 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.47186
17 3S 0.43322 0.63976
18 4PX 0.00000 0.00000 0.78677
19 4PY 0.00000 0.00000 0.00000 0.78677
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80243
21 5PX 0.00000 0.00000 0.28431 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.28431 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31033
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.42729
22 5PY 0.00000 0.42729
23 5PZ 0.00000 0.00000 0.49933
24 6D 0 0.00000 0.00000 0.00000 0.00021
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00013
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00013
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.99950 0.99975 0.99975 0.00000
2 2S 0.04892 0.02446 0.02446 0.00000
3 3S -0.00581 -0.00291 -0.00291 0.00000
4 4PX 0.08086 0.04043 0.04043 0.00000
5 4PY 0.08086 0.04043 0.04043 0.00000
6 4PZ 0.05265 0.02633 0.02633 0.00000
7 5PX -0.00270 -0.00135 -0.00135 0.00000
8 5PY -0.00270 -0.00135 -0.00135 0.00000
9 5PZ 0.00715 0.00357 0.00357 0.00000
10 6D 0 0.01691 0.00845 0.00845 0.00000
11 6D+1 0.05082 0.02541 0.02541 0.00000
12 6D-1 0.05082 0.02541 0.02541 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 1.99899 0.99949 0.99949 0.00000
16 2S 0.87799 0.43900 0.43900 0.00000
17 3S 1.06071 0.53036 0.53036 0.00000
18 4PX 1.09186 0.54593 0.54593 0.00000
19 4PY 1.09186 0.54593 0.54593 0.00000
20 4PZ 1.12112 0.56056 0.56056 0.00000
21 5PX 0.77893 0.38946 0.38946 0.00000
22 5PY 0.77893 0.38946 0.38946 0.00000
23 5PZ 0.82165 0.41083 0.41083 0.00000
24 6D 0 0.00022 0.00011 0.00011 0.00000
25 6D+1 0.00023 0.00012 0.00012 0.00000
26 6D-1 0.00023 0.00012 0.00012 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Li 2.126285 0.250996
2 F 0.250996 9.371723
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 0.622719 0.000000
2 F -0.622719 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 0.622719 0.000000
2 F -0.622719 0.000000
Electronic spatial extent (au): <R**2>= 30.6435
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -6.4709 Tot= 6.4709
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.1255 YY= -7.1255 ZZ= -0.5438
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.1939 YY= -2.1939 ZZ= 4.3877
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -12.1240 XYY= 0.0000
XXY= 0.0000 XXZ= -1.3344 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.3344 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.0803 YYYY= -7.0803 ZZZZ= -6.8546 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.3601 XXZZ= -3.6590 YYZZ= -3.6590
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.137774610674D+00 E-N=-2.763981176138D+02 KE= 1.069301505846D+02
Symmetry A1 KE= 9.551602262522D+01
Symmetry A2 KE= 5.656424801199D-52
Symmetry B1 KE= 5.707063979688D+00
Symmetry B2 KE= 5.707063979688D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -26.113395 37.250293
2 O -2.444801 3.597919
3 O -1.372779 3.895708
4 O -0.489052 3.014091
5 O -0.464444 2.853532
6 O -0.464444 2.853532
7 V -0.002487 0.121686
8 V 0.049706 0.101587
9 V 0.049706 0.101587
10 V 0.087324 0.146697
11 V 0.155635 0.297985
12 V 0.192195 0.408336
13 V 0.192195 0.408336
14 V 0.297058 0.587255
15 V 0.365540 0.433923
16 V 0.365540 0.433923
17 V 0.438402 0.759709
18 V 0.438402 0.759709
19 V 0.540921 1.026475
20 V 1.672815 4.882938
21 V 1.794511 4.825963
22 V 1.794511 4.825963
23 V 2.611207 5.832168
24 V 4.135157 5.745569
25 V 4.159457 5.761203
26 V 4.159457 5.761203
27 V 4.161900 5.745859
28 V 4.161900 5.745859
Total kinetic energy from orbitals= 1.069301505846D+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 Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1Li1\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ve
rsion=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.1519646\MP3
=-107.1472421\PUHF=-106.9451229\PMP2-0=-107.1519646\MP4SDQ=-107.153252
2\CCSD=-107.1522214\CCSD(T)=-107.1549255\RMSD=1.566e-09\PG=C*V [C*(Li1
F1)]\\@
SUPPORT THE RIGHT TO ARM BEARS!
(ADD A CLAWS TO THE BILL OF RIGHTS)
Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:32 2019.
Reference in New Issue Copy Permalink