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Ec/output/MP5/benzene_MP5.out

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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=benzene_MP5.inp
Output=benzene_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145060/Gau-6356.inp" -scrdir="/mnt/beegfs/tmpdir/1145060/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6357.
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
3-Nov-2020
******************************************
%nproc=8
Will use up to 8 processors via shared memory.
-------------------------------
#p MP5/cc-pvdz pop=full unit=au
-------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=5,10=1/1,4;
9/5=5/16,15;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Nov 3 16:53:22 2020, MaxMem= 0 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-------
benzene
-------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 2.63145 0.
C -2.2789 1.31572 0.
C -2.2789 -1.31572 0.
C 0. -2.63145 0.
C 2.2789 -1.31572 0.
C 2.2789 1.31572 0.
H -4.04726 2.33669 0.
H -4.04726 -2.33669 0.
H 0. -4.67337 0.
H 4.04726 -2.33669 0.
H 4.04726 2.33669 0.
H 0. 4.67337 0.
NAtoms= 12 NQM= 12 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 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 12 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 11 12
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:23 2020, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.392503 0.000000
2 6 0 -1.205943 0.696252 0.000000
3 6 0 -1.205943 -0.696252 0.000000
4 6 0 0.000000 -1.392503 0.000000
5 6 0 1.205943 -0.696252 0.000000
6 6 0 1.205943 0.696252 0.000000
7 1 0 -2.141717 1.236521 0.000000
8 1 0 -2.141717 -1.236521 0.000000
9 1 0 0.000000 -2.473041 0.000000
10 1 0 2.141717 -1.236521 0.000000
11 1 0 2.141717 1.236521 0.000000
12 1 0 0.000000 2.473041 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.392503 0.000000
3 C 2.411886 1.392503 0.000000
4 C 2.785006 2.411886 1.392503 0.000000
5 C 2.411886 2.785006 2.411886 1.392503 0.000000
6 C 1.392503 2.411886 2.785006 2.411886 1.392503
7 H 2.147389 1.080538 2.147389 3.390976 3.865545
8 H 3.390976 2.147389 1.080538 2.147389 3.390976
9 H 3.865545 3.390976 2.147389 1.080538 2.147389
10 H 3.390976 3.865545 3.390976 2.147389 1.080538
11 H 2.147389 3.390976 3.865545 3.390976 2.147389
12 H 1.080538 2.147389 3.390976 3.865545 3.390976
6 7 8 9 10
6 C 0.000000
7 H 3.390976 0.000000
8 H 3.865545 2.473041 0.000000
9 H 3.390976 4.283434 2.473041 0.000000
10 H 2.147389 4.946083 4.283434 2.473041 0.000000
11 H 1.080538 4.283434 4.946083 4.283434 2.473041
12 H 2.147389 2.473041 4.283434 4.946083 4.283434
11 12
11 H 0.000000
12 H 2.473041 0.000000
Stoichiometry C6H6
Framework group D6H[3C2'(HC.CH)]
Deg. of freedom 2
Full point group D6H NOp 24
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.392503 0.000000
2 6 0 1.205943 0.696252 0.000000
3 6 0 1.205943 -0.696252 0.000000
4 6 0 0.000000 -1.392503 0.000000
5 6 0 -1.205943 -0.696252 0.000000
6 6 0 -1.205943 0.696252 0.000000
7 1 0 2.141717 1.236521 0.000000
8 1 0 2.141717 -1.236521 0.000000
9 1 0 0.000000 -2.473041 0.000000
10 1 0 -2.141717 -1.236521 0.000000
11 1 0 -2.141717 1.236521 0.000000
12 1 0 0.000000 2.473041 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 5.7235794 5.7235794 2.8617897
Leave Link 202 at Tue Nov 3 16:53:23 2020, MaxMem= 33554432 cpu: 0.2
(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: 12 primitive shells out of 162 were deleted.
There are 26 symmetry adapted cartesian basis functions of AG symmetry.
There are 19 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 9 symmetry adapted cartesian basis functions of B1U symmetry.
There are 26 symmetry adapted cartesian basis functions of B2U symmetry.
There are 19 symmetry adapted cartesian basis functions of B3U symmetry.
There are 24 symmetry adapted basis functions of AG symmetry.
There are 18 symmetry adapted basis functions of B1G symmetry.
There are 6 symmetry adapted basis functions of B2G symmetry.
There are 9 symmetry adapted basis functions of B3G symmetry.
There are 6 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 24 symmetry adapted basis functions of B2U symmetry.
There are 18 symmetry adapted basis functions of B3U symmetry.
114 basis functions, 240 primitive gaussians, 120 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 203.8798192295 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= 12 NActive= 12 NUniq= 2 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 Tue Nov 3 16:53:24 2020, MaxMem= 33554432 cpu: 0.4
(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= 114 RedAO= T EigKep= 3.02D-04 NBF= 24 18 6 9 6 9 24 18
NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 24 18 6 9 6 9 24 18
Leave Link 302 at Tue Nov 3 16:54:40 2020, MaxMem= 33554432 cpu: 75.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:54:42 2020, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -231.077043165512
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
(E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U)
(A2U) (E2G) (E2G) (E1G) (E1G)
Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G)
(B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U)
(B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G)
(E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G)
(B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G)
(E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U)
(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G)
(E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U)
(E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G)
(B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
(B1U) (A2G) (E2G) (E2G) (B1U)
Beta Orbitals:
Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
(E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U)
(A2U) (E2G) (E2G) (E1G) (E1G)
Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G)
(B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U)
(B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G)
(E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G)
(B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G)
(E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U)
(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G)
(E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U)
(E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G)
(B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
(B1U) (A2G) (E2G) (E2G) (B1U)
The electronic state of the initial guess is 1-A1G.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Leave Link 401 at Tue Nov 3 16:55:41 2020, MaxMem= 33554432 cpu: 58.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF 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=24406586.
IVT= 65234 IEndB= 65234 NGot= 33554432 MDV= 27798859
LenX= 27798859 LenY= 27784018
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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -230.472762441619
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -230.472762441619 IErMin= 1 ErrMin= 4.77D-02
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.441 Goal= None Shift= 0.000
Gap= 0.441 Goal= None Shift= 0.000
GapD= 0.441 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.04D-03 MaxDP=8.07D-02 OVMax= 1.32D-01
Cycle 2 Pass 1 IDiag 1:
E= -230.685890199326 Delta-E= -0.213127757707 Rises=F Damp=F
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -230.685890199326 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.03D+00
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: 0.220D+00 0.780D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.179D+00 0.821D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.63D-03 MaxDP=1.83D-02 DE=-2.13D-01 OVMax= 4.18D-02
Cycle 3 Pass 1 IDiag 1:
E= -230.720258878983 Delta-E= -0.034368679658 Rises=F Damp=F
DIIS: error= 4.90D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -230.720258878983 IErMin= 3 ErrMin= 4.90D-03
ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 1.43D-01
IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02
Coeff-Com: -0.216D-01 0.143D+00 0.879D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.205D-01 0.136D+00 0.885D+00
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=3.42D-04 MaxDP=4.06D-03 DE=-3.44D-02 OVMax= 1.06D-02
Cycle 4 Pass 1 IDiag 1:
E= -230.722207673468 Delta-E= -0.001948794485 Rises=F Damp=F
DIIS: error= 6.13D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -230.722207673468 IErMin= 4 ErrMin= 6.13D-04
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 7.51D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03
Coeff-Com: -0.298D-02-0.209D-01-0.252D-01 0.105D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.296D-02-0.207D-01-0.251D-01 0.105D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=8.87D-05 MaxDP=7.46D-04 DE=-1.95D-03 OVMax= 1.59D-03
Cycle 5 Pass 1 IDiag 1:
E= -230.722242949661 Delta-E= -0.000035276193 Rises=F Damp=F
DIIS: error= 1.42D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -230.722242949661 IErMin= 5 ErrMin= 1.42D-04
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 8.21D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: 0.119D-02-0.260D-02-0.295D-01-0.194D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.118D-02-0.259D-02-0.295D-01-0.194D+00 0.122D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=2.45D-05 MaxDP=2.21D-04 DE=-3.53D-05 OVMax= 4.80D-04
Cycle 6 Pass 1 IDiag 1:
E= -230.722244975864 Delta-E= -0.000002026203 Rises=F Damp=F
DIIS: error= 7.26D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -230.722244975864 IErMin= 6 ErrMin= 7.26D-06
ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.74D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
Coeff: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=2.25D-06 MaxDP=2.65D-05 DE=-2.03D-06 OVMax= 3.21D-05
Cycle 7 Pass 1 IDiag 1:
E= -230.722244985589 Delta-E= -0.000000009725 Rises=F Damp=F
DIIS: error= 6.60D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -230.722244985589 IErMin= 7 ErrMin= 6.60D-07
ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.74D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
Coeff-Com: 0.126D+01
Coeff: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
Coeff: 0.126D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.72D-09 OVMax= 3.10D-06
Cycle 8 Pass 1 IDiag 1:
E= -230.722244985706 Delta-E= -0.000000000117 Rises=F Damp=F
DIIS: error= 8.68D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -230.722244985706 IErMin= 8 ErrMin= 8.68D-08
ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
Coeff-Com: -0.242D+00 0.120D+01
Coeff: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
Coeff: -0.242D+00 0.120D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.17D-10 OVMax= 3.27D-07
Cycle 9 Pass 1 IDiag 1:
E= -230.722244985703 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 1.32D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -230.722244985706 IErMin= 9 ErrMin= 1.32D-08
ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-14 BMatP= 2.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
Coeff-Com: 0.374D-01-0.297D+00 0.126D+01
Coeff: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
Coeff: 0.374D-01-0.297D+00 0.126D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.91D-09 MaxDP=2.57D-08 DE= 3.01D-12 OVMax= 5.76D-08
SCF Done: E(UHF) = -230.722244986 A.U. after 9 cycles
NFock= 9 Conv=0.19D-08 -V/T= 2.0008
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 17:12:19 2020, MaxMem= 33554432 cpu: 997.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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 1.10D-04
Largest core mixing into a valence orbital is 5.08D-05
Largest valence mixing into a core orbital is 1.10D-04
Largest core mixing into a valence orbital is 5.08D-05
Range of M.O.s used for correlation: 7 114
NBasis= 114 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 108 NOA= 15 NOB= 15 NVA= 93 NVB= 93
**** Warning!!: The largest alpha MO coefficient is 0.12852847D+02
**** Warning!!: The largest beta MO coefficient is 0.12852847D+02
Leave Link 801 at Tue Nov 3 17:12:25 2020, MaxMem= 33554432 cpu: 5.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 108 LenV= 33020829
LASXX= 17667846 LTotXX= 17667846 LenRXX= 52312842
LTotAB= 34644996 MaxLAS= 12807936 LenRXY= 0
NonZer= 69980688 LenScr= 106168320 LnRSAI= 25380864
LnScr1= 38666240 LExtra= 0 Total= 222528266
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 108.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Begin second half transformation for I= 100.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 108 LenV= 33020829
LASXX= 17667846 LTotXX= 17667846 LenRXX= 17667846
LTotAB= 0 MaxLAS= 12807936 LenRXY= 0
NonZer= 35335692 LenScr= 53477376 LnRSAI= 25380864
LnScr1= 38666240 LExtra= 0 Total= 135192326
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 108.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Begin second half transformation for I= 100.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4121735471D-01 E2= -0.1026287209D+00
alpha-beta T2 = 0.2154724210D+00 E2= -0.5770746358D+00
beta-beta T2 = 0.4121735471D-01 E2= -0.1026287209D+00
ANorm= 0.1139257271D+01
E2 = -0.7823320776D+00 EUMP2 = -0.23150457706333D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.23072224499D+03 E(PMP2)= -0.23150457706D+03
Leave Link 804 at Tue Nov 3 18:24:45 2020, MaxMem= 33554432 cpu: 4339.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.23153863213D+03
MP4(D)= -0.20595510D-01
MP4(S)= -0.55264691D-02
MP4(R+Q)= 0.22165734D-01
Time for triples= 1171.06 seconds.
MP4(T)= -0.38196524D-01
E3= -0.34055065D-01 EUMP3= -0.23153863213D+03
E4(DQ)= 0.15702246D-02 UMP4(DQ)= -0.23153706190D+03
E4(SDQ)= -0.39562444D-02 UMP4(SDQ)= -0.23154258837D+03
E4(SDTQ)= -0.42152769D-01 UMP4(SDTQ)= -0.23158078490D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.23135124773D+03 E(CISD,4)= -0.23133169180D+03
Largest amplitude= 6.89D-02
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
s+1 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1,s+2 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1 to s+3 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1 to s+4 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1 to s+5 0.00000 0.00000 -230.722245
s+1 to s+6 0.00000 0.00000 -230.722245
Leave Link 916 at Tue Nov 3 18:48:20 2020, MaxMem= 33554432 cpu: 1414.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
UMP5: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 1371327160 words of disk space.
Time for triples= 5684.42 seconds.
Disk space used for TT scratch files : 2714704875 words
E5TTaaa = -0.18003099D-04
Memory failure in Transp: NI= 93 NJ= 29190375 MDV= 33554216.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 03:59:03 2020.
Job cpu time: 0 days 11 hours 5 minutes 37.8 seconds.
File lengths (MBytes): RWF= 74371 Int= 0 D2E= 0 Chk= 1 Scr= 1
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