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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=pyrimidine_MP5.inp
Output=pyrimidine_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145064/Gau-5208.inp" -scrdir="/mnt/beegfs/tmpdir/1145064/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5209.
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 16:53:41 2020, MaxMem= 0 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
----------
pyrimidine
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. 2.41518
C 0. 0. -2.60411
C 0. 2.23273 -1.22869
C 0. -2.23273 -1.22869
N 0. 2.26214 1.2962
N 0. -2.26214 1.2962
H 0. 0. 4.4578
H 0. 0. -4.64121
H 0. 4.05149 -2.16352
H 0. -4.05149 -2.16352
NAtoms= 10 NQM= 10 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 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 2 2 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 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:42 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 0.000000 1.278060
2 6 0 0.000000 0.000000 -1.378035
3 6 0 0.000000 1.181508 -0.650197
4 6 0 0.000000 -1.181508 -0.650197
5 7 0 0.000000 1.197074 0.685918
6 7 0 0.000000 -1.197074 0.685918
7 1 0 0.000000 0.000000 2.358968
8 1 0 0.000000 0.000000 -2.456022
9 1 0 0.000000 2.143958 -1.144884
10 1 0 0.000000 -2.143958 -1.144884
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.656095 0.000000
3 C 2.261445 1.387699 0.000000
4 C 2.261445 1.387699 2.363015 0.000000
5 N 1.335522 2.385978 1.336206 2.728159 0.000000
6 N 1.335522 2.385978 2.728159 1.336206 2.394148
7 H 1.080907 3.737003 3.232805 3.232805 2.057202
8 H 3.734082 1.077987 2.158000 2.158000 3.362257
9 H 3.235307 2.156598 1.082140 3.362058 2.061171
10 H 3.235307 2.156598 3.362058 1.082140 3.809768
6 7 8 9 10
6 N 0.000000
7 H 2.057202 0.000000
8 H 3.362257 4.814990 0.000000
9 H 3.809768 4.107741 2.513093 0.000000
10 H 2.061171 4.107741 2.513093 4.287916 0.000000
Stoichiometry C4H4N2
Framework group C2V[C2(HCCH),SGV(C2H2N2)]
Deg. of freedom 9
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.306302
2 6 0 0.000000 0.000000 1.349793
3 6 0 0.000000 1.181508 0.621954
4 6 0 0.000000 -1.181508 0.621954
5 7 0 0.000000 1.197074 -0.714161
6 7 0 0.000000 -1.197074 -0.714161
7 1 0 0.000000 0.000000 -2.387210
8 1 0 0.000000 0.000000 2.427780
9 1 0 0.000000 2.143958 1.116642
10 1 0 0.000000 -2.143958 1.116642
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3139900 6.0962112 3.1015949
Leave Link 202 at Tue Nov 3 16:53:42 2020, MaxMem= 33554432 cpu: 0.5
(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 152 were deleted.
There are 48 symmetry adapted cartesian basis functions of A1 symmetry.
There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
There are 44 symmetry adapted basis functions of A1 symmetry.
There are 11 symmetry adapted basis functions of A2 symmetry.
There are 17 symmetry adapted basis functions of B1 symmetry.
There are 32 symmetry adapted basis functions of B2 symmetry.
104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 209.2515402214 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= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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 16:53:43 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= 104 RedAO= T EigKep= 1.90D-03 NBF= 44 11 17 32
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 44 11 17 32
Leave Link 302 at Tue Nov 3 16:54:00 2020, MaxMem= 33554432 cpu: 16.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:54:02 2020, MaxMem= 33554432 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -262.939736275103
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1)
(B2)
Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1)
(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1)
(B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1)
(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1)
(B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2)
(B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1)
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(A1) (B2) (A1)
Beta Orbitals:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1)
(B2)
Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1)
(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1)
(B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1)
(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1)
(B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2)
(B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1)
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
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 16:54:17 2020, MaxMem= 33554432 cpu: 13.8
(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=18895679.
IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 25650669
LenX= 25650669 LenY= 25638128
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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -262.561514674733
DIIS: error= 3.69D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.561514674733 IErMin= 1 ErrMin= 3.69D-02
ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-01 BMatP= 7.99D-01
IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.486 Goal= None Shift= 0.000
Gap= 0.486 Goal= None Shift= 0.000
GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.11D-03 MaxDP=8.41D-02 OVMax= 1.13D-01
Cycle 2 Pass 1 IDiag 1:
E= -262.699698759483 Delta-E= -0.138184084750 Rises=F Damp=F
DIIS: error= 9.00D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -262.699698759483 IErMin= 2 ErrMin= 9.00D-03
ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-02 BMatP= 7.99D-01
IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02
Coeff-Com: 0.122D+00 0.878D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.111D+00 0.889D+00
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02
Cycle 3 Pass 1 IDiag 1:
E= -262.712289478188 Delta-E= -0.012590718704 Rises=F Damp=F
DIIS: error= 2.96D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -262.712289478188 IErMin= 3 ErrMin= 2.96D-03
ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 5.79D-02
IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02
Coeff-Com: -0.216D-01 0.183D+00 0.838D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.209D-01 0.178D+00 0.843D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02
Cycle 4 Pass 1 IDiag 1:
E= -262.713573868681 Delta-E= -0.001284390493 Rises=F Damp=F
DIIS: error= 9.57D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -262.713573868681 IErMin= 4 ErrMin= 9.57D-04
ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 5.32D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03
Coeff-Com: -0.554D-02 0.305D-02 0.107D+00 0.896D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.549D-02 0.302D-02 0.106D+00 0.897D+00
Gap= 0.479 Goal= None Shift= 0.000
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03
Cycle 5 Pass 1 IDiag 1:
E= -262.713633844662 Delta-E= -0.000059975982 Rises=F Damp=F
DIIS: error= 3.29D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -262.713633844662 IErMin= 5 ErrMin= 3.29D-04
ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.76D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03
Coeff-Com: 0.561D-03-0.155D-01-0.584D-01 0.214D+00 0.860D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.559D-03-0.154D-01-0.582D-01 0.213D+00 0.860D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03
Cycle 6 Pass 1 IDiag 1:
E= -262.713648112065 Delta-E= -0.000014267402 Rises=F Damp=F
DIIS: error= 1.57D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -262.713648112065 IErMin= 6 ErrMin= 1.57D-04
ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 3.37D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
Coeff-Com: 0.635D-03-0.166D-02-0.221D-01-0.727D-01 0.674D-01 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.634D-03-0.166D-02-0.220D-01-0.726D-01 0.673D-01 0.103D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.69D-05 MaxDP=3.29D-04 DE=-1.43D-05 OVMax= 1.01D-03
Cycle 7 Pass 1 IDiag 1:
E= -262.713651323836 Delta-E= -0.000003211771 Rises=F Damp=F
DIIS: error= 6.51D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -262.713651323836 IErMin= 7 ErrMin= 6.51D-05
ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-07 BMatP= 4.29D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00
Coeff-Com: 0.129D+01
Coeff: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00
Coeff: 0.129D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04
Cycle 8 Pass 1 IDiag 1:
E= -262.713652442762 Delta-E= -0.000001118927 Rises=F Damp=F
DIIS: error= 3.37D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -262.713652442762 IErMin= 8 ErrMin= 3.37D-05
ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 8.73D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00
Coeff-Com: 0.265D+00 0.121D+01
Coeff: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00
Coeff: 0.265D+00 0.121D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04
Cycle 9 Pass 1 IDiag 1:
E= -262.713652785341 Delta-E= -0.000000342579 Rises=F Damp=F
DIIS: error= 4.56D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -262.713652785341 IErMin= 9 ErrMin= 4.56D-06
ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01
Coeff-Com: -0.746D-01-0.283D+00 0.129D+01
Coeff: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01
Coeff: -0.746D-01-0.283D+00 0.129D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05
Cycle 10 Pass 1 IDiag 1:
E= -262.713652796080 Delta-E= -0.000000010739 Rises=F Damp=F
DIIS: error= 1.65D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -262.713652796080 IErMin=10 ErrMin= 1.65D-06
ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01
Coeff-Com: -0.286D-01-0.210D+00 0.314D+00 0.858D+00
Coeff: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01
Coeff: -0.286D-01-0.210D+00 0.314D+00 0.858D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06
Cycle 11 Pass 1 IDiag 1:
E= -262.713652796598 Delta-E= -0.000000000518 Rises=F Damp=F
DIIS: error= 5.06D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -262.713652796598 IErMin=11 ErrMin= 5.06D-07
ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 1.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01
Coeff-Com: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01
Coeff: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01
Coeff: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.18D-10 OVMax= 4.77D-06
Cycle 12 Pass 1 IDiag 1:
E= -262.713652796659 Delta-E= -0.000000000061 Rises=F Damp=F
DIIS: error= 6.87D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -262.713652796659 IErMin=12 ErrMin= 6.87D-08
ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 7.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02
Coeff-Com: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01
Coeff: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02
Coeff: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-6.09D-11 OVMax= 6.38D-07
Cycle 13 Pass 1 IDiag 1:
E= -262.713652796663 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 1.00D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -262.713652796663 IErMin=13 ErrMin= 1.00D-08
ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 2.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03
Coeff-Com: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00
Coeff-Com: 0.127D+01
Coeff: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03
Coeff: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00
Coeff: 0.127D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-4.32D-12 OVMax= 1.34D-07
SCF Done: E(UHF) = -262.713652797 A.U. after 13 cycles
NFock= 13 Conv=0.35D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 16:59:24 2020, MaxMem= 33554432 cpu: 306.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.07D-04
Largest core mixing into a valence orbital is 5.11D-05
Largest valence mixing into a core orbital is 1.07D-04
Largest core mixing into a valence orbital is 5.11D-05
Range of M.O.s used for correlation: 7 104
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
Leave Link 801 at Tue Nov 3 16:59:30 2020, MaxMem= 33554432 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 98 LenV= 33094562
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
LTotAB= 23532201 MaxLAS= 17516961 LenRXY= 0
NonZer= 47676743 LenScr= 72810496 LnRSAI= 34680044
LnScr1= 53346304 LExtra= 0 Total= 196441316
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 98.
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.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 98 LenV= 33094562
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
LTotAB= 0 MaxLAS= 17516961 LenRXY= 0
NonZer= 24144542 LenScr= 36765696 LnRSAI= 34680044
LnScr1= 53346304 LExtra= 0 Total= 136864315
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 98.
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.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4202471513D-01 E2= -0.1124625019D+00
alpha-beta T2 = 0.2142197392D+00 E2= -0.6051324881D+00
beta-beta T2 = 0.4202471513D-01 E2= -0.1124625019D+00
ANorm= 0.1139416153D+01
E2 = -0.8300574918D+00 EUMP2 = -0.26354371028849D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.26271365280D+03 E(PMP2)= -0.26354371029D+03
Leave Link 804 at Tue Nov 3 18:00:13 2020, MaxMem= 33554432 cpu: 3642.2
(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)= -0.26356326501D+03
MP4(D)= -0.21764519D-01
MP4(S)= -0.83655564D-02
MP4(R+Q)= 0.22803319D-01
Time for triples= 799.69 seconds.
MP4(T)= -0.42327664D-01
E3= -0.19554720D-01 EUMP3= -0.26356326501D+03
E4(DQ)= 0.10387994D-02 UMP4(DQ)= -0.26356222621D+03
E4(SDQ)= -0.73267571D-02 UMP4(SDQ)= -0.26357059177D+03
E4(SDTQ)= -0.49654421D-01 UMP4(SDTQ)= -0.26361291943D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.26336807195D+03 E(CISD,4)= -0.26334581453D+03
Largest amplitude= 6.73D-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 -262.713653 -263.543710 -263.563265 -263.612919
s+1,s+2 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
s+1 to s+3 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
s+1 to s+4 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
s+1 to s+5 0.00000 0.00000 -262.713653
s+1 to s+6 0.00000 0.00000 -262.713653
Leave Link 916 at Tue Nov 3 18:17:12 2020, MaxMem= 33554432 cpu: 1018.5
(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 973326060 words of disk space.
Time for triples= 4165.89 seconds.
Disk space used for TT scratch files : 1929781125 words
E5TTaaa = 0.94476671D-05
Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:19:43 2020.
Job cpu time: 0 days 7 hours 25 minutes 59.5 seconds.
File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1
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