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srDFT_G2/G09/F2/F_vdz.out

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diatomics
2019-04-01 22:37:17 +02:00
Entering Gaussian System, Link 0=g09
Input=F_vdz.inp
Output=F_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41417.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41418.
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
1-Apr-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 Mon Apr 1 14:48:25 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
F
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= 19
AtmWgt= 18.9984033
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.6288670
AtZNuc= 9.0000000
Leave Link 101 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry F(2)
Framework group OH[O(F)]
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 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:48:26 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: 2 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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 F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.1640000000D+01 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, 33 primitive gaussians, 15 cartesian basis functions
5 alpha electrons 4 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 Mon Apr 1 14:48:26 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= 5.91D-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 Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -99.2222381603939
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G)
Leave Link 401 at Mon Apr 1 14:48:27 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=855092.
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:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -99.3689482486251
DIIS: error= 6.67D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02
ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02
IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.614 Goal= None Shift= 0.000
GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F
DIIS: error= 5.60D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03
ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02
Coeff-Com: 0.230D-01 0.977D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.217D-01 0.978D+00
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F
DIIS: error= 2.68D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03
ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02
Coeff-Com: -0.182D-01 0.268D+00 0.751D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.177D-01 0.260D+00 0.757D+00
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F
DIIS: error= 1.78D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04
ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F
DIIS: error= 1.61D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 7.28D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08
ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.95D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09
ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
Coeff-Com: 0.107D+01
Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
Coeff: 0.107D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles
NFock= 7 Conv=0.79D-09 -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= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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
ExpMin= 3.47D-01 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 4.28D-05
Largest core mixing into a valence orbital is 1.44D-05
Largest valence mixing into a core orbital is 5.94D-05
Largest core mixing into a valence orbital is 3.10D-05
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10
Singles contribution to E2= -0.2619986399D-02
Leave Link 801 at Mon Apr 1 14:48:28 2019, MaxMem= 33554432 cpu: 0.1
(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= 33387806
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
NonZer= 7332 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 727541
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= 3 LenV= 33387806
LASXX= 326 LTotXX= 326 LenRXX= 4680
LTotAB= 232 MaxLAS= 4680 LenRXY= 232
NonZer= 5499 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725808
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4247195279D-02 E2= -0.2433253292D-01
alpha-beta T2 = 0.1834802549D-01 E2= -0.1055954125D+00
beta-beta T2 = 0.2032552052D-02 E2= -0.1154501786D-01
ANorm= 0.1012504905D+01
E2 = -0.1440929497D+00 EUMP2 = -0.99515954889864D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99515954890D+02
Leave Link 804 at Mon Apr 1 14:48:29 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.10436362D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.8302664D-03 conv= 1.00D-05.
RLE energy= -0.1432452175
E3= -0.95727190D-02 EROMP3= -0.99525527609D+02
E4(SDQ)= -0.91239944D-03 ROMP4(SDQ)= -0.99526440008D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14323987 E(Corr)= -99.515101808
NORM(A)= 0.10123559D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.9326191D-02 conv= 1.00D-05.
RLE energy= -0.1438538589
DE(Corr)= -0.15269463 E(CORR)= -99.524556566 Delta=-9.45D-03
NORM(A)= 0.10124541D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.6102669D-02 conv= 1.00D-05.
RLE energy= -0.1504851482
DE(Corr)= -0.15279305 E(CORR)= -99.524654995 Delta=-9.84D-05
NORM(A)= 0.10136794D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.7330470D-02 conv= 1.00D-05.
RLE energy= -0.1543351045
DE(Corr)= -0.15396566 E(CORR)= -99.525827601 Delta=-1.17D-03
NORM(A)= 0.10145248D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.9693102D-03 conv= 1.00D-05.
RLE energy= -0.1543510678
DE(Corr)= -0.15469273 E(CORR)= -99.526554666 Delta=-7.27D-04
NORM(A)= 0.10145383D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.5834333D-03 conv= 1.00D-05.
RLE energy= -0.1547793891
DE(Corr)= -0.15470108 E(CORR)= -99.526563023 Delta=-8.36D-06
NORM(A)= 0.10146361D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.4370846D-05 conv= 1.00D-05.
RLE energy= -0.1547787778
DE(Corr)= -0.15477910 E(CORR)= -99.526641040 Delta=-7.80D-05
NORM(A)= 0.10146358D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.6442299D-06 conv= 1.00D-05.
RLE energy= -0.1547788777
DE(Corr)= -0.15477882 E(CORR)= -99.526640760 Delta= 2.80D-07
NORM(A)= 0.10146358D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.9588109D-07 conv= 1.00D-05.
RLE energy= -0.1547788786
DE(Corr)= -0.15477888 E(CORR)= -99.526640820 Delta=-6.05D-08
NORM(A)= 0.10146358D+01
CI/CC converged in 9 iterations to DelEn=-6.05D-08 Conv= 1.00D-07 ErrA1= 8.96D-07 Conv= 1.00D-05
Largest amplitude= 4.76D-02
Time for triples= 1.21 seconds.
T4(CCSD)= -0.94155097D-03
T5(CCSD)= 0.41431909D-04
CCSD(T)= -0.99527540939D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 3.4
(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) (?A) (?A) (?A)
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000
2 2S 0.01386 0.51441 0.00000 0.00000 0.00000
3 3S -0.00250 0.56881 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000
5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167
7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000
8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545
10 6D 0 -0.00031 -0.00122 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
V V V (A1G)--V (EG)--V
Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036
2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548
3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666
4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000
5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000
6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000
8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000
9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999
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
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 3.85587 3.85587 3.93026 3.93026
1 1 F 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 0.00000
11 6D+1 1.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 1.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 1.00000
14 6D-2 0.00000 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04941
2 2S -0.10684 0.26481
3 3S -0.13592 0.29257 0.32355
4 4PX 0.00000 0.00000 0.00000 0.47251
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00002 -0.00063 -0.00069 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 0.50647
7 5PX 0.00000 0.21495
8 5PY 0.00000 0.00000 0.21495
9 5PZ 0.30989 0.00000 0.00000 0.18961
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 F 1S 1.04941
2 2S -0.10684 0.26481
3 3S -0.13592 0.29257 0.32355
4 4PX 0.00000 0.00000 0.00000 0.47251
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00002 -0.00063 -0.00069 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 0.21495
8 5PY 0.00000 0.00000 0.21495
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 F 1S 2.09881
2 2S -0.04944 0.52961
3 3S -0.05030 0.46197 0.64710
4 4PX 0.00000 0.00000 0.00000 0.94503
5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254
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 0.50647
7 5PX 0.00000 0.42989
8 5PY 0.00000 0.00000 0.42989
9 5PZ 0.15196 0.00000 0.00000 0.18961
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 F 1S 1.99907 0.99954 0.99954 0.00000
2 2S 0.94215 0.47107 0.47107 0.00000
3 3S 1.05878 0.52939 0.52939 0.00000
4 4PX 1.25757 0.62878 0.62878 0.00000
5 4PY 1.25757 0.62878 0.62878 0.00000
6 4PZ 0.65843 0.65843 0.00000 0.65843
7 5PX 0.74243 0.37122 0.37122 0.00000
8 5PY 0.74243 0.37122 0.37122 0.00000
9 5PZ 0.34157 0.34157 0.00000 0.34157
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 F 9.000000
Atomic-Atomic Spin Densities.
1
1 F 1.000000
Mulliken charges and spin densities:
1 2
1 F 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 F 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 9.9430
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= -4.7433 YY= -4.7433 ZZ= -3.8871
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2854 YY= -0.2854 ZZ= 0.5708
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= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01
Symmetry AG KE= 8.270514271257D+01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 1.024234899483D-37
Symmetry B3G KE= 1.024234899483D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.460250014456D+00
Symmetry B2U KE= 6.604294260079D+00
Symmetry B3U KE= 6.604294260079D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -26.399410 37.263577
2 (A1G)--O -1.654569 4.088995
3 O -0.818504 3.302147
4 O -0.715066 3.302147
5 O -0.715066 3.460250
6 V 1.318595 4.242589
7 V 1.386748 4.400692
8 V 1.386748 4.400692
9 (A1G)--V 1.719981 5.189987
10 (EG)--V 3.831038 5.739970
11 (T2G)--V 3.855866 5.740000
12 (T2G)--V 3.855866 5.740000
13 (T2G)--V 3.930262 5.740000
14 (EG)--V 3.930262 5.740000
Total kinetic energy from orbitals= 1.028342312616D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -2.984518 -2.984518 5.969035
--------------------------------------------------------
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 -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000
1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000
Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1(2)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
evD.01\HF=-99.3718619\MP2=-99.5159549\MP3=-99.5255276\PUHF=-99.3718619
\PMP2-0=-99.5159549\MP4SDQ=-99.52644\CCSD=-99.5266408\CCSD(T)=-99.5275
409\RMSD=7.912e-10\PG=OH [O(F1)]\\@
TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS
BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE.
-- KONRAD LORENZ
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 14:48:52 2019.
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