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srDFT_G2/G09/Mixed_core/Atoms/vdz/Li.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=Li.inp
Output=Li.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2300.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2301.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 12:43:35 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Li
NAtoms= 1 NQM= 1 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
IAtWgt= 7
AtmWgt= 7.0160045
NucSpn= 3
AtZEff= 0.0000000
NQMom= -4.0100000
NMagM= 3.2564240
AtZNuc= 3.0000000
Leave Link 101 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.2
(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
---------------------------------------------------------------------
Stoichiometry Li(2)
Framework group OH[O(Li)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
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 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 12:43:36 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: 3 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
0.2805000000D-01 0.1000000000D+01
Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
0.2403000000D-01 0.1000000000D+01
Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.1239000000D+00 0.1000000000D+01
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 32 primitive gaussians, 15 cartesian basis functions
2 alpha electrons 1 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.1
(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= 14 RedAO= T EigKep= 3.91D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 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= -7.38581788230174
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G)
(T2G) (T2G) (EG) (EG)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=854722.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -7.43131607714881
DIIS: error= 1.31D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.43131607714881 IErMin= 1 ErrMin= 1.31D-02
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-04 BMatP= 7.04D-04
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.104 Goal= None Shift= 0.000
GapD= 0.104 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.13D-03 MaxDP=3.83D-02 OVMax= 1.85D-02
Cycle 2 Pass 1 IDiag 1:
E= -7.43182223232223 Delta-E= -0.000506155173 Rises=F Damp=T
DIIS: error= 6.78D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.43182223232223 IErMin= 2 ErrMin= 6.78D-03
ErrMax= 6.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 7.04D-04
IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02
Coeff-Com: -0.109D+01 0.209D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.102D+01 0.202D+01
Gap= 0.086 Goal= None Shift= 0.000
RMSDP=1.56D-03 MaxDP=1.43D-02 DE=-5.06D-04 OVMax= 1.15D-02
Cycle 3 Pass 1 IDiag 1:
E= -7.43238882496196 Delta-E= -0.000566592640 Rises=F Damp=F
DIIS: error= 1.01D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.43238882496196 IErMin= 3 ErrMin= 1.01D-03
ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 1.97D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
Coeff-Com: -0.532D+00 0.972D+00 0.560D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.526D+00 0.962D+00 0.564D+00
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=8.74D-04 MaxDP=1.21D-02 DE=-5.67D-04 OVMax= 5.95D-03
Cycle 4 Pass 1 IDiag 1:
E= -7.43241143305922 Delta-E= -0.000022608097 Rises=F Damp=F
DIIS: error= 5.51D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.43241143305922 IErMin= 4 ErrMin= 5.51D-04
ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.82D-06
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03
Coeff-Com: 0.479D+00-0.845D+00-0.260D+01 0.397D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.477D+00-0.840D+00-0.259D+01 0.395D+01
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.82D-03 MaxDP=2.50D-02 DE=-2.26D-05 OVMax= 1.25D-02
Cycle 5 Pass 1 IDiag 1:
E= -7.43241332945381 Delta-E= -0.000001896395 Rises=F Damp=F
DIIS: error= 4.87D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43241332945381 IErMin= 5 ErrMin= 4.87D-04
ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.56D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-5.44D-21
Inversion failed. Reducing to 4 matrices.
Coeff-Com: 0.826D-02-0.565D+00 0.130D+01 0.260D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.822D-02-0.562D+00 0.129D+01 0.263D+00
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=8.58D-04 MaxDP=1.19D-02 DE=-1.90D-06 OVMax= 5.87D-03
Cycle 6 Pass 1 IDiag 1:
E= -7.43241987930719 Delta-E= -0.000006549853 Rises=F Damp=F
DIIS: error= 3.66D-06 at cycle 6 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43241987930719 IErMin= 5 ErrMin= 3.66D-06
ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.20D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-22
Inversion failed. Reducing to 4 matrices.
Coeff-Com: -0.656D-03-0.535D-03 0.551D-02 0.996D+00
Coeff: -0.656D-03-0.535D-03 0.551D-02 0.996D+00
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=6.44D-06 MaxDP=8.86D-05 DE=-6.55D-06 OVMax= 4.41D-05
Cycle 7 Pass 1 IDiag 1:
E= -7.43241987967612 Delta-E= -0.000000000369 Rises=F Damp=F
DIIS: error= 5.51D-09 at cycle 7 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43241987967612 IErMin= 5 ErrMin= 5.51D-09
ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-16 BMatP= 6.93D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-1.06D-28
Inversion failed. Reducing to 4 matrices.
Coeff-Com: -0.316D-03 0.423D-03 0.103D+00 0.897D+00
Coeff: -0.316D-03 0.423D-03 0.103D+00 0.897D+00
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=6.47D-09 MaxDP=7.76D-08 DE=-3.69D-10 OVMax= 3.85D-08
SCF Done: E(ROHF) = -7.43241987968 A.U. after 7 cycles
NFock= 7 Conv=0.65D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 7.432403460395D+00 PE=-1.714589452708D+01 EE= 2.281071187012D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 14
NBasis= 14 NAE= 2 NBE= 1 NFC= 0 NFV= 0
NROrb= 14 NOA= 2 NOB= 1 NVA= 12 NVB= 13
Singles contribution to E2= -0.5893667013D-06
Leave Link 801 at Wed Mar 27 12:43:37 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= 2 LenV= 33387577
LASXX= 313 LTotXX= 313 LenRXX= 313
LTotAB= 471 MaxLAS= 3360 LenRXY= 3360
NonZer= 3948 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 724569
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
(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= 1 LenV= 33387577
LASXX= 166 LTotXX= 166 LenRXX= 166
LTotAB= 174 MaxLAS= 1680 LenRXY= 1680
NonZer= 1974 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 722742
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(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 = 0.2783693378D-05 E2= -0.7968608829D-05
alpha-beta T2 = 0.5228553728D-04 E2= -0.1849940992D-03
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000027646D+01
E2 = -0.1935520747D-03 EUMP2 = -0.74326134317508D+01
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.74324198797D+01 E(PMP2)= -0.74326134318D+01
Leave Link 804 at Wed Mar 27 12:43:38 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=828711.
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= 105 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= 6
NAB= 2 NAA= 1 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
MP4(R+Q)= 0.17104251D-04
Maximum subspace dimension= 5
Norm of the A-vectors is 6.2411305D-07 conv= 1.00D-05.
RLE energy= -0.0001935433
E3= -0.17094857D-04 EROMP3= -0.74326305266D+01
E4(SDQ)= -0.56116652D-05 ROMP4(SDQ)= -0.74326361383D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19354332E-03 E(Corr)= -7.4326134230
NORM(A)= 0.10000276D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.9261984D-03 conv= 1.00D-05.
RLE energy= -0.0001935461
DE(Corr)= -0.21063718E-03 E(CORR)= -7.4326305169 Delta=-1.71D-05
NORM(A)= 0.10000276D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.9259213D-03 conv= 1.00D-05.
RLE energy= -0.0001934711
DE(Corr)= -0.21063811E-03 E(CORR)= -7.4326305178 Delta=-9.28D-10
NORM(A)= 0.10000276D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.9319706D-03 conv= 1.00D-05.
RLE energy= -0.0001933307
DE(Corr)= -0.21061684E-03 E(CORR)= -7.4326304965 Delta= 2.13D-08
NORM(A)= 0.10000276D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.9433132D-03 conv= 1.00D-05.
RLE energy= -0.0001943788
DE(Corr)= -0.21057690E-03 E(CORR)= -7.4326304566 Delta= 3.99D-08
NORM(A)= 0.10000280D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.8587813D-03 conv= 1.00D-05.
RLE energy= -0.0002174139
DE(Corr)= -0.21087441E-03 E(CORR)= -7.4326307541 Delta=-2.98D-07
NORM(A)= 0.10000379D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.1834883D-07 conv= 1.00D-05.
RLE energy= -0.0002174135
DE(Corr)= -0.21741362E-03 E(CORR)= -7.4326372933 Delta=-6.54D-06
NORM(A)= 0.10000378D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.0446735D-08 conv= 1.00D-05.
RLE energy= -0.0002174135
DE(Corr)= -0.21741353E-03 E(CORR)= -7.4326372932 Delta= 9.13D-11
NORM(A)= 0.10000378D+01
CI/CC converged in 8 iterations to DelEn= 9.13D-11 Conv= 1.00D-07 ErrA1= 3.04D-08 Conv= 1.00D-05
Largest amplitude= 3.59D-03
Time for triples= 0.45 seconds.
T4(CCSD)= -0.23827127D-06
T5(CCSD)= -0.13620034D-08
CCSD(T)= -0.74326375328D+01
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 12:43:41 2019, MaxMem= 33554432 cpu: 1.7
(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 (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (T2G) (EG)
The electronic state is 2-A1G.
Alpha occ. eigenvalues -- -2.48467 -0.19631
Alpha virt. eigenvalues -- 0.02441 0.02441 0.02441 0.14324 0.15722
Alpha virt. eigenvalues -- 0.15722 0.15722 0.34905 0.34905 0.34905
Alpha virt. eigenvalues -- 0.34905 0.34905
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- -2.48467 -0.19631 0.02441 0.02441 0.02441
1 1 Li 1S 0.99931 -0.15654 0.00000 0.00000 0.00000
2 2S 0.00900 0.53068 0.00000 0.00000 0.00000
3 3S -0.00318 0.51766 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.15856
5 4PY 0.00000 0.00000 0.00000 0.15856 0.00000
6 4PZ 0.00000 0.00000 0.15856 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.89298
8 5PY 0.00000 0.00000 0.00000 0.89298 0.00000
9 5PZ 0.00000 0.00000 0.89298 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
6 7 8 9 10
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
Eigenvalues -- 0.14324 0.15722 0.15722 0.15722 0.34905
1 1 Li 1S -0.05100 0.00000 0.00000 0.00000 0.00000
2 2S -1.89469 0.00000 0.00000 0.00000 0.00000
3 3S 1.90662 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 1.27333 0.00000
5 4PY 0.00000 0.00000 1.27333 0.00000 0.00000
6 4PZ 0.00000 1.27333 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.92146 0.00000
8 5PY 0.00000 0.00000 -0.92146 0.00000 0.00000
9 5PZ 0.00000 -0.92146 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.43357
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 0.90112
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 0.34905 0.34905 0.34905 0.34905
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.90112
11 6D+1 0.00000 1.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 1.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.43357
14 6D-2 1.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.02312
2 2S -0.07408 0.28170
3 3S -0.08421 0.27468 0.26798
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 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
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.99862
2 2S 0.00899 0.00008
3 3S -0.00318 -0.00003 0.00001
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 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
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 2.02174
2 2S -0.00849 0.28178
3 3S -0.01381 0.23653 0.26799
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 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
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.99945 1.00016 0.99929 0.00087
2 2S 0.50983 0.50860 0.00123 0.50737
3 3S 0.49072 0.49124 -0.00052 0.49175
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 Li 3.000000
Atomic-Atomic Spin Densities.
1
1 Li 1.000000
Mulliken charges and spin densities:
1 2
1 Li 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Li 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 18.5975
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.3381 YY= -8.3381 ZZ= -8.3381
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -42.1863 YYYY= -42.1863 ZZZZ= -42.1863 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.0621 XXZZ= -14.0621 YYZZ= -14.0621
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.714589452652D+01 KE= 7.432403460395D+00
Symmetry AG KE= 7.432403460395D+00
Symmetry B1G KE= 4.684078598179D-63
Symmetry B2G KE= 3.475470436205D-63
Symmetry B3G KE= 5.907072915345D-63
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 0.000000000000D+00
Symmetry B2U KE= 0.000000000000D+00
Symmetry B3U KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -2.484672 3.611753
2 (A1G)--O -0.196306 0.208897
3 (T1U)--V 0.024408 0.070557
4 (T1U)--V 0.024408 0.070557
5 (T1U)--V 0.024408 0.070557
6 (A1G)--V 0.143241 0.238260
7 (T1U)--V 0.157218 0.320659
8 (T1U)--V 0.157218 0.320659
9 (T1U)--V 0.157218 0.320659
10 (EG)--V 0.349050 0.433650
11 (T2G)--V 0.349050 0.433650
12 (T2G)--V 0.349050 0.433650
13 (T2G)--V 0.349050 0.433650
14 (EG)--V 0.349050 0.433650
Total kinetic energy from orbitals= 7.641300876279D+00
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Li(7) 0.15928 276.71770 98.73975 92.30309
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 12:43:42 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li1(2)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\
\0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.432
6134\MP3=-7.4326305\PUHF=-7.4324199\PMP2-0=-7.4326134\MP4SDQ=-7.432636
1\CCSD=-7.4326373\CCSD(T)=-7.4326375\RMSD=6.470e-09\PG=OH [O(Li1)]\\@
Change starts when someone sees the next step.
-- William Drayton
Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 12:43:42 2019.
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