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srDFT_G2/G09/F2/F2_vqz.out
Pierre-Francois Loos 2f9f38a7d5 atoms
2019-04-01 13:29:55 +02:00

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Entering Gaussian System, Link 0=g09
Input=F2_vqz.inp
Output=F2_vqz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42318/Gau-40800.inp" -scrdir="/mnt/beegfs/tmpdir/42318/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40801.
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-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 13:05:54 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
F 1 FF
Variables:
FF 1.38793
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= 19 19
AtmWgt= 18.9984033 18.9984033
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.6288670 2.6288670
AtZNuc= 9.0000000 9.0000000
Leave Link 101 at Mon Apr 1 13:05:55 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 9 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 1.387925
---------------------------------------------------------------------
Stoichiometry F2
Framework group D*H[C*(F.F)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.693963
2 9 0 0.000000 0.000000 -0.693963
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
Leave Link 202 at Mon Apr 1 13:05:55 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 66 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773
0.7453000000D+05 0.2873600224D-03
0.1117000000D+05 0.2212038553D-02
0.2543000000D+04 0.1171492028D-01
0.7210000000D+03 0.4706365356D-01
0.2359000000D+03 0.1588429298D+00
0.8560000000D+02 0.3885366083D+00
0.3355000000D+02 0.6570324899D+00
0.5915000000D+01 -0.5118788342D+00
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773
0.1117000000D+05 -0.1141274556D-04
0.7210000000D+03 -0.5115026431D-03
0.2359000000D+03 -0.2370727647D-02
0.8560000000D+02 -0.2583561698D-01
0.3355000000D+02 -0.1101023293D+00
0.1393000000D+02 -0.4731854536D+00
0.5915000000D+01 -0.4549122484D+00
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773
0.1843000000D+01 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773
0.7124000000D+00 0.1000000000D+01
Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.311399203773
0.2637000000D+00 0.1000000000D+01
Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.311399203773
0.8039000000D+02 0.3138418892D-01
0.1863000000D+02 0.2185767586D+00
0.5694000000D+01 0.8332559023D+00
Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.311399203773
0.1953000000D+01 0.1000000000D+01
Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.311399203773
0.6702000000D+00 0.1000000000D+01
Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.311399203773
0.2166000000D+00 0.1000000000D+01
Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.311399203773
0.5014000000D+01 0.1000000000D+01
Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.311399203773
0.1725000000D+01 0.1000000000D+01
Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.311399203773
0.5860000000D+00 0.1000000000D+01
Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.311399203773
0.3562000000D+01 0.1000000000D+01
Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.311399203773
0.1148000000D+01 0.1000000000D+01
Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 1.311399203773
0.2376000000D+01 0.1000000000D+01
Atom F2 Shell 16 S 8 bf 56 - 56 0.000000000000 0.000000000000 -1.311399203773
0.7453000000D+05 0.2873600224D-03
0.1117000000D+05 0.2212038553D-02
0.2543000000D+04 0.1171492028D-01
0.7210000000D+03 0.4706365356D-01
0.2359000000D+03 0.1588429298D+00
0.8560000000D+02 0.3885366083D+00
0.3355000000D+02 0.6570324899D+00
0.5915000000D+01 -0.5118788342D+00
Atom F2 Shell 17 S 7 bf 57 - 57 0.000000000000 0.000000000000 -1.311399203773
0.1117000000D+05 -0.1141274556D-04
0.7210000000D+03 -0.5115026431D-03
0.2359000000D+03 -0.2370727647D-02
0.8560000000D+02 -0.2583561698D-01
0.3355000000D+02 -0.1101023293D+00
0.1393000000D+02 -0.4731854536D+00
0.5915000000D+01 -0.4549122484D+00
Atom F2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -1.311399203773
0.1843000000D+01 0.1000000000D+01
Atom F2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.311399203773
0.7124000000D+00 0.1000000000D+01
Atom F2 Shell 20 S 1 bf 60 - 60 0.000000000000 0.000000000000 -1.311399203773
0.2637000000D+00 0.1000000000D+01
Atom F2 Shell 21 P 3 bf 61 - 63 0.000000000000 0.000000000000 -1.311399203773
0.8039000000D+02 0.3138418892D-01
0.1863000000D+02 0.2185767586D+00
0.5694000000D+01 0.8332559023D+00
Atom F2 Shell 22 P 1 bf 64 - 66 0.000000000000 0.000000000000 -1.311399203773
0.1953000000D+01 0.1000000000D+01
Atom F2 Shell 23 P 1 bf 67 - 69 0.000000000000 0.000000000000 -1.311399203773
0.6702000000D+00 0.1000000000D+01
Atom F2 Shell 24 P 1 bf 70 - 72 0.000000000000 0.000000000000 -1.311399203773
0.2166000000D+00 0.1000000000D+01
Atom F2 Shell 25 D 1 bf 73 - 77 0.000000000000 0.000000000000 -1.311399203773
0.5014000000D+01 0.1000000000D+01
Atom F2 Shell 26 D 1 bf 78 - 82 0.000000000000 0.000000000000 -1.311399203773
0.1725000000D+01 0.1000000000D+01
Atom F2 Shell 27 D 1 bf 83 - 87 0.000000000000 0.000000000000 -1.311399203773
0.5860000000D+00 0.1000000000D+01
Atom F2 Shell 28 F 1 bf 88 - 94 0.000000000000 0.000000000000 -1.311399203773
0.3562000000D+01 0.1000000000D+01
Atom F2 Shell 29 F 1 bf 95 - 101 0.000000000000 0.000000000000 -1.311399203773
0.1148000000D+01 0.1000000000D+01
Atom F2 Shell 30 G 1 bf 102 - 110 0.000000000000 0.000000000000 -1.311399203773
0.2376000000D+01 0.1000000000D+01
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
There are 8 symmetry adapted cartesian basis functions of B1G symmetry.
There are 16 symmetry adapted cartesian basis functions of B2G symmetry.
There are 16 symmetry adapted cartesian basis functions of B3G symmetry.
There are 8 symmetry adapted cartesian basis functions of AU symmetry.
There are 30 symmetry adapted cartesian basis functions of B1U symmetry.
There are 16 symmetry adapted cartesian basis functions of B2U symmetry.
There are 16 symmetry adapted cartesian basis functions of B3U symmetry.
There are 22 symmetry adapted basis functions of AG symmetry.
There are 7 symmetry adapted basis functions of B1G symmetry.
There are 13 symmetry adapted basis functions of B2G symmetry.
There are 13 symmetry adapted basis functions of B3G symmetry.
There are 7 symmetry adapted basis functions of AU symmetry.
There are 22 symmetry adapted basis functions of B1U symmetry.
There are 13 symmetry adapted basis functions of B2U symmetry.
There are 13 symmetry adapted basis functions of B3U symmetry.
110 basis functions, 178 primitive gaussians, 140 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 30.8830445249 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= 1 SFac= 4.00D+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 13:05:55 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.
One-electron integral symmetry used in STVInt
NBasis= 110 RedAO= T EigKep= 6.08D-03 NBF= 22 7 13 13 7 22 13 13
NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 22 7 13 13 7 22 13 13
Leave Link 302 at Mon Apr 1 13:05:55 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 13:05:55 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 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= -198.730394690808
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG)
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
(PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PHIU)
(PHIU) (SGG) (PHIG) (PHIG) (SGU) (DLTU) (DLTU)
(DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (PIU)
(PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU)
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (?A) (?A) (?B)
(?B) (PHIG) (PHIG) (DLTU) (DLTU) (PIU) (PIU) (PIG)
(PIG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
(PHIU) (PHIU) (PHIG) (PHIG) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
(PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
(SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Mon Apr 1 13:05:56 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=23285649.
IVT= 79522 IEndB= 79522 NGot= 33554432 MDV= 28725733
LenX= 28725733 LenY= 28705692
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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -198.734405890131
DIIS: error= 1.09D-01 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -198.734405890131 IErMin= 1 ErrMin= 1.09D-01
ErrMax= 1.09D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-01 BMatP= 2.42D-01
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.758 Goal= None Shift= 0.000
GapD= 0.758 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=8.97D-04 MaxDP=1.91D-02 OVMax= 3.71D-02
Cycle 2 Pass 1 IDiag 1:
E= -198.751978475349 Delta-E= -0.017572585218 Rises=F Damp=T
DIIS: error= 5.58D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -198.751978475349 IErMin= 2 ErrMin= 5.58D-02
ErrMax= 5.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-02 BMatP= 2.42D-01
IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01
Coeff-Com: -0.107D+01 0.207D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.472D+00 0.147D+01
Gap= 0.762 Goal= None Shift= 0.000
RMSDP=4.83D-04 MaxDP=1.08D-02 DE=-1.76D-02 OVMax= 6.87D-03
Cycle 3 Pass 1 IDiag 1:
E= -198.771034204142 Delta-E= -0.019055728793 Rises=F Damp=F
DIIS: error= 2.26D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -198.771034204142 IErMin= 3 ErrMin= 2.26D-03
ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 6.60D-02
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02
Coeff-Com: 0.110D+00-0.250D+00 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.108D+00-0.245D+00 0.114D+01
Gap= 0.767 Goal= None Shift= 0.000
RMSDP=5.91D-05 MaxDP=1.04D-03 DE=-1.91D-02 OVMax= 2.82D-03
Cycle 4 Pass 1 IDiag 1:
E= -198.771137444704 Delta-E= -0.000103240562 Rises=F Damp=F
DIIS: error= 6.08D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -198.771137444704 IErMin= 4 ErrMin= 6.08D-04
ErrMax= 6.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 1.57D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03
Coeff-Com: 0.273D-01-0.532D-01-0.867D-02 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.271D-01-0.529D-01-0.862D-02 0.103D+01
Gap= 0.767 Goal= None Shift= 0.000
RMSDP=9.42D-06 MaxDP=1.61D-04 DE=-1.03D-04 OVMax= 7.58D-04
Cycle 5 Pass 1 IDiag 1:
E= -198.771140622392 Delta-E= -0.000003177688 Rises=F Damp=F
DIIS: error= 8.18D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -198.771140622392 IErMin= 5 ErrMin= 8.18D-05
ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 4.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.284D-02 0.696D-02-0.505D-01 0.130D+00 0.917D+00
Coeff: -0.284D-02 0.696D-02-0.505D-01 0.130D+00 0.917D+00
Gap= 0.767 Goal= None Shift= 0.000
RMSDP=2.07D-06 MaxDP=3.37D-05 DE=-3.18D-06 OVMax= 8.87D-05
Cycle 6 Pass 1 IDiag 1:
E= -198.771140751007 Delta-E= -0.000000128615 Rises=F Damp=F
DIIS: error= 8.97D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -198.771140751007 IErMin= 6 ErrMin= 8.97D-06
ErrMax= 8.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.97D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.880D-04-0.419D-03 0.932D-02-0.377D-01-0.181D+00 0.121D+01
Coeff: 0.880D-04-0.419D-03 0.932D-02-0.377D-01-0.181D+00 0.121D+01
Gap= 0.767 Goal= None Shift= 0.000
RMSDP=3.74D-07 MaxDP=6.84D-06 DE=-1.29D-07 OVMax= 2.29D-05
Cycle 7 Pass 1 IDiag 1:
E= -198.771140753488 Delta-E= -0.000000002482 Rises=F Damp=F
DIIS: error= 9.52D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -198.771140753488 IErMin= 7 ErrMin= 9.52D-07
ErrMax= 9.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 2.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.619D-04-0.960D-04-0.909D-03 0.501D-02 0.223D-01-0.221D+00
Coeff-Com: 0.119D+01
Coeff: 0.619D-04-0.960D-04-0.909D-03 0.501D-02 0.223D-01-0.221D+00
Coeff: 0.119D+01
Gap= 0.767 Goal= None Shift= 0.000
RMSDP=3.35D-08 MaxDP=4.88D-07 DE=-2.48D-09 OVMax= 2.12D-06
Cycle 8 Pass 1 IDiag 1:
E= -198.771140753512 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 7.42D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -198.771140753512 IErMin= 8 ErrMin= 7.42D-08
ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 2.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.302D-05 0.346D-05 0.960D-04-0.518D-03-0.232D-02 0.262D-01
Coeff-Com: -0.187D+00 0.116D+01
Coeff: -0.302D-05 0.346D-05 0.960D-04-0.518D-03-0.232D-02 0.262D-01
Coeff: -0.187D+00 0.116D+01
Gap= 0.767 Goal= None Shift= 0.000
RMSDP=2.22D-09 MaxDP=4.61D-08 DE=-2.37D-11 OVMax= 1.33D-07
SCF Done: E(ROHF) = -198.771140754 A.U. after 8 cycles
NFock= 8 Conv=0.22D-08 -V/T= 2.0007
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.986246850745D+02 PE=-5.382712431955D+02 EE= 1.099923728427D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Apr 1 13:05:59 2019, MaxMem= 33554432 cpu: 3.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 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 9.18D-05
Largest core mixing into a valence orbital is 2.20D-05
Largest valence mixing into a core orbital is 9.18D-05
Largest core mixing into a valence orbital is 2.20D-05
Range of M.O.s used for correlation: 3 110
NBasis= 110 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 108 NOA= 7 NOB= 7 NVA= 101 NVB= 101
Singles contribution to E2= -0.9290305050D-15
Leave Link 801 at Mon Apr 1 13:06:02 2019, MaxMem= 33554432 cpu: 2.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 32993092
LASXX= 530476 LTotXX= 530476 LenRXX= 1080580
LTotAB= 550104 MaxLAS= 4138344 LenRXY= 0
NonZer= 1611056 LenScr= 2949120 LnRSAI= 4138344
LnScr1= 6553600 LExtra= 0 Total= 14721644
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(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= 4 MOrb= 7 LenV= 32993092
LASXX= 530476 LTotXX= 530476 LenRXX= 1011325
LTotAB= 480849 MaxLAS= 4138344 LenRXY= 0
NonZer= 1541801 LenScr= 2883584 LnRSAI= 4138344
LnScr1= 6553600 LExtra= 0 Total= 14586853
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(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 = 0.1348699200D-01 E2= -0.6934588083D-01
alpha-beta T2 = 0.8313627776D-01 E2= -0.4280769599D+00
beta-beta T2 = 0.1348699200D-01 E2= -0.6934588083D-01
ANorm= 0.1053617702D+01
E2 = -0.5667687216D+00 EUMP2 = -0.19933790947510D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.19877114075D+03 E(PMP2)= -0.19933790948D+03
Leave Link 804 at Mon Apr 1 13:06:14 2019, MaxMem= 33554432 cpu: 11.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=23167290.
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= 6105 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.88910469D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 9.3328176D-02 conv= 1.00D-05.
RLE energy= -0.5545492679
E3= 0.35976617D-02 EROMP3= -0.19933431181D+03
E4(SDQ)= -0.58702616D-02 ROMP4(SDQ)= -0.19934018208D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.55428001 E(Corr)= -199.32542077
NORM(A)= 0.10498102D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.3208022D-01 conv= 1.00D-05.
RLE energy= -0.5533447304
DE(Corr)= -0.55098913 E(CORR)= -199.32212988 Delta= 3.29D-03
NORM(A)= 0.10495975D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.9138652D-01 conv= 1.00D-05.
RLE energy= -0.5601136970
DE(Corr)= -0.55603394 E(CORR)= -199.32717469 Delta=-5.04D-03
NORM(A)= 0.10521804D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2498789D-01 conv= 1.00D-05.
RLE energy= -0.5677890194
DE(Corr)= -0.55846852 E(CORR)= -199.32960927 Delta=-2.43D-03
NORM(A)= 0.10587198D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8279236D-02 conv= 1.00D-05.
RLE energy= -0.5669913012
DE(Corr)= -0.56842127 E(CORR)= -199.33956202 Delta=-9.95D-03
NORM(A)= 0.10579199D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 9.1162322D-03 conv= 1.00D-05.
RLE energy= -0.5671699029
DE(Corr)= -0.56684885 E(CORR)= -199.33798961 Delta= 1.57D-03
NORM(A)= 0.10581682D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3836913D-03 conv= 1.00D-05.
RLE energy= -0.5671652131
DE(Corr)= -0.56716695 E(CORR)= -199.33830770 Delta=-3.18D-04
NORM(A)= 0.10581763D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.3374203D-04 conv= 1.00D-05.
RLE energy= -0.5671705729
DE(Corr)= -0.56716993 E(CORR)= -199.33831068 Delta=-2.98D-06
NORM(A)= 0.10581742D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0420437D-04 conv= 1.00D-05.
RLE energy= -0.5671671259
DE(Corr)= -0.56716570 E(CORR)= -199.33830645 Delta= 4.23D-06
NORM(A)= 0.10581738D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.3458118D-05 conv= 1.00D-05.
RLE energy= -0.5671682107
DE(Corr)= -0.56716708 E(CORR)= -199.33830783 Delta=-1.38D-06
NORM(A)= 0.10581748D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.6999447D-05 conv= 1.00D-05.
RLE energy= -0.5671676302
DE(Corr)= -0.56716744 E(CORR)= -199.33830819 Delta=-3.65D-07
NORM(A)= 0.10581750D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.9403421D-06 conv= 1.00D-05.
RLE energy= -0.5671678404
DE(Corr)= -0.56716782 E(CORR)= -199.33830857 Delta=-3.80D-07
NORM(A)= 0.10581750D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0745246D-06 conv= 1.00D-05.
RLE energy= -0.5671677655
DE(Corr)= -0.56716775 E(CORR)= -199.33830850 Delta= 7.09D-08
NORM(A)= 0.10581750D+01
CI/CC converged in 13 iterations to DelEn= 7.09D-08 Conv= 1.00D-07 ErrA1= 2.07D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 7 10 10 -0.148059D+00
Largest amplitude= 1.48D-01
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