loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
bc3956a69f
srDFT_G2/Ref/Molecules/g09/VTZ/C2H2.out

611 lines
32 KiB
Plaintext
Raw Normal View History

VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=C2H2.inp
Output=C2H2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187774.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187775.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Tue Mar 26 10:59:07 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 CC
X 2 1. 1 90.
H 2 CH 3 90. 1 180. 0
X 1 1. 2 90. 3 180. 0
H 1 CH 5 90. 2 180. 0
Variables:
CC 1.19891
CH 1.06217
NAtoms= 4 NQM= 4 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
IAtWgt= 12 12 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250
NucSpn= 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 10:59:07 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 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.198909
3 1 0 0.000000 0.000000 2.261078
4 1 0 0.000000 0.000000 -1.062169
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 C 0.000000
2 C 1.198909 0.000000
3 H 2.261078 1.062169 0.000000
4 H 1.062169 2.261078 3.323247 0.000000
Stoichiometry C2H2
Framework group D*H[C*(HC.CH)]
Deg. of freedom 2
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 6 0 0.000000 0.000000 0.599454
2 6 0 0.000000 0.000000 -0.599454
3 1 0 0.000000 0.000000 -1.661623
4 1 0 0.000000 0.000000 1.661623
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441
Leave Link 202 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 68 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.132804456181
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.132804456181
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.132804456181
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.132804456181
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.132804456181
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.132804456181
0.7610000000D+00 0.1000000000D+01
Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.132804456181
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.132804456181
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.132804456181
0.9059000000D+00 0.1000000000D+01
Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.132804456181
0.1285000000D+00 0.1000000000D+01
Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.132804456181
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.132804456181
0.3827000000D+00 0.1000000000D+01
Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.132804456181
0.1209000000D+00 0.1000000000D+01
Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.132804456181
0.1097000000D+01 0.1000000000D+01
Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.132804456181
0.3180000000D+00 0.1000000000D+01
Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.132804456181
0.7610000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 0.000000000000 -3.140013105303
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 0.000000000000 -3.140013105303
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -3.140013105303
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 0.000000000000 -3.140013105303
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 0.000000000000 -3.140013105303
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 0.000000000000 -3.140013105303
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 0.000000000000 3.140013105303
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 0.000000000000 3.140013105303
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 0.000000000000 3.140013105303
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 0.000000000000 3.140013105303
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 0.000000000000 3.140013105303
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 0.000000000000 3.140013105303
0.1057000000D+01 0.1000000000D+01
There are 24 symmetry adapted cartesian basis functions of AG symmetry.
There are 4 symmetry adapted cartesian basis functions of B1G symmetry.
There are 11 symmetry adapted cartesian basis functions of B2G symmetry.
There are 11 symmetry adapted cartesian basis functions of B3G symmetry.
There are 4 symmetry adapted cartesian basis functions of AU symmetry.
There are 24 symmetry adapted cartesian basis functions of B1U symmetry.
There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
There are 20 symmetry adapted basis functions of AG symmetry.
There are 4 symmetry adapted basis functions of B1G symmetry.
There are 10 symmetry adapted basis functions of B2G symmetry.
There are 10 symmetry adapted basis functions of B3G symmetry.
There are 4 symmetry adapted basis functions of AU symmetry.
There are 20 symmetry adapted basis functions of B1U symmetry.
There are 10 symmetry adapted basis functions of B2U symmetry.
There are 10 symmetry adapted basis functions of B3U symmetry.
88 basis functions, 138 primitive gaussians, 100 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 24.8359060173 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= 4 NActive= 4 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 Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.0
(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= 88 RedAO= T EigKep= 1.76D-04 NBF= 20 4 10 10 4 20 10 10
NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 4 20 10 10
Leave Link 302 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 10:59:08 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -76.9868368580933
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU)
(SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG)
(PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU)
(PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PHIU)
(PHIU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG)
(SGG) (SGU) (PHIG) (PHIG) (DLTU) (DLTU) (PIU)
(PIU) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIG)
(PIG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
(PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU)
(SGG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Tue Mar 26 10:59:08 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=9711580.
IVT= 50218 IEndB= 50218 NGot= 33554432 MDV= 31491771
LenX= 31491771 LenY= 31481330
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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -76.7174929220905
DIIS: error= 5.46D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -76.7174929220905 IErMin= 1 ErrMin= 5.46D-02
ErrMax= 5.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-01 BMatP= 1.97D-01
IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.503 Goal= None Shift= 0.000
GapD= 0.503 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.87D-03 MaxDP=4.13D-02 OVMax= 1.45D-01
Cycle 2 Pass 1 IDiag 1:
E= -76.8352515540235 Delta-E= -0.117758631933 Rises=F Damp=F
DIIS: error= 2.13D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.8352515540235 IErMin= 2 ErrMin= 2.13D-02
ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 1.97D-01
IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
Coeff-Com: 0.163D+00 0.837D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.128D+00 0.872D+00
Gap= 0.584 Goal= None Shift= 0.000
RMSDP=8.21D-04 MaxDP=1.20D-02 DE=-1.18D-01 OVMax= 4.40D-02
Cycle 3 Pass 1 IDiag 1:
E= -76.8491911385693 Delta-E= -0.013939584546 Rises=F Damp=F
DIIS: error= 4.48D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.8491911385693 IErMin= 3 ErrMin= 4.48D-03
ErrMax= 4.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-04 BMatP= 1.65D-02
IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-02
Coeff-Com: -0.222D-01 0.115D+00 0.907D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.212D-01 0.110D+00 0.911D+00
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=1.52D-04 MaxDP=2.07D-03 DE=-1.39D-02 OVMax= 7.07D-03
Cycle 4 Pass 1 IDiag 1:
E= -76.8497419249429 Delta-E= -0.000550786374 Rises=F Damp=F
DIIS: error= 2.85D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.8497419249429 IErMin= 4 ErrMin= 2.85D-04
ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 5.86D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
Coeff-Com: 0.303D-02-0.233D-01-0.149D+00 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.302D-02-0.233D-01-0.148D+00 0.117D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=2.90D-05 MaxDP=7.74D-04 DE=-5.51D-04 OVMax= 5.82D-04
Cycle 5 Pass 1 IDiag 1:
E= -76.8497450610221 Delta-E= -0.000003136079 Rises=F Damp=F
DIIS: error= 4.80D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.8497450610221 IErMin= 5 ErrMin= 4.80D-05
ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 1.77D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01
Coeff: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=5.44D-06 MaxDP=1.37D-04 DE=-3.14D-06 OVMax= 1.36D-04
Cycle 6 Pass 1 IDiag 1:
E= -76.8497451582150 Delta-E= -0.000000097193 Rises=F Damp=F
DIIS: error= 4.17D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -76.8497451582150 IErMin= 6 ErrMin= 4.17D-06
ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 5.02D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01
Coeff: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=6.04D-07 MaxDP=1.25D-05 DE=-9.72D-08 OVMax= 1.59D-05
Cycle 7 Pass 1 IDiag 1:
E= -76.8497451592563 Delta-E= -0.000000001041 Rises=F Damp=F
DIIS: error= 7.83D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -76.8497451592563 IErMin= 7 ErrMin= 7.83D-07
ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 5.49D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00
Coeff-Com: 0.122D+01
Coeff: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00
Coeff: 0.122D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=8.00D-08 MaxDP=1.30D-06 DE=-1.04D-09 OVMax= 2.33D-06
Cycle 8 Pass 1 IDiag 1:
E= -76.8497451592819 Delta-E= -0.000000000026 Rises=F Damp=F
DIIS: error= 1.47D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -76.8497451592819 IErMin= 8 ErrMin= 1.47D-07
ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.16D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01
Coeff-Com: -0.408D+00 0.135D+01
Coeff: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01
Coeff: -0.408D+00 0.135D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=9.56D-09 MaxDP=1.20D-07 DE=-2.57D-11 OVMax= 4.51D-07
SCF Done: E(ROHF) = -76.8497451593 A.U. after 8 cycles
NFock= 8 Conv=0.96D-08 -V/T= 2.0019
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.670615181685D+01 PE=-2.285313645527D+02 EE= 5.013956155924D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 10:59:10 2019, MaxMem= 33554432 cpu: 0.8
(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= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 2.12D-04
Largest core mixing into a valence orbital is 4.02D-05
Largest valence mixing into a core orbital is 2.12D-04
Largest core mixing into a valence orbital is 4.02D-05
Range of M.O.s used for correlation: 3 88
NBasis= 88 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 86 NOA= 5 NOB= 5 NVA= 81 NVB= 81
**** Warning!!: The largest alpha MO coefficient is 0.35551533D+02
**** Warning!!: The largest beta MO coefficient is 0.35551533D+02
Singles contribution to E2= -0.7848740604D-14
Leave Link 801 at Tue Mar 26 10:59:11 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33158836
LASXX= 197578 LTotXX= 197578 LenRXX= 404909
LTotAB= 207331 MaxLAS= 1186800 LenRXY= 0
NonZer= 602487 LenScr= 1441792 LnRSAI= 1186800
LnScr1= 2359296 LExtra= 0 Total= 5392797
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(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= 5 LenV= 33158836
LASXX= 197578 LTotXX= 197578 LenRXX= 380913
LTotAB= 183335 MaxLAS= 1186800 LenRXY= 0
NonZer= 578491 LenScr= 1441792 LnRSAI= 1186800
LnScr1= 2359296 LExtra= 0 Total= 5368801
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(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 = 0.1423934872D-01 E2= -0.3573374387D-01
alpha-beta T2 = 0.8761172427D-01 E2= -0.2376941026D+00
beta-beta T2 = 0.1423934872D-01 E2= -0.3573374387D-01
ANorm= 0.1056451808D+01
E2 = -0.3091615903D+00 EUMP2 = -0.77158906749591D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.76849745159D+02 E(PMP2)= -0.77158906750D+02
Leave Link 804 at Tue Mar 26 10:59:13 2019, MaxMem= 33554432 cpu: 1.5
(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=9623768.
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= 3916 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.19078568D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.1222696D-02 conv= 1.00D-05.
RLE energy= -0.3001508271
E3= -0.97972943D-02 EROMP3= -0.77168704044D+02
E4(SDQ)= -0.24509135D-02 ROMP4(SDQ)= -0.77171154957D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.29988032 E(Corr)= -77.149625476
NORM(A)= 0.10523377D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.2840788D-01 conv= 1.00D-05.
RLE energy= -0.3032387454
DE(Corr)= -0.30960794 E(CORR)= -77.159353096 Delta=-9.73D-03
NORM(A)= 0.10534990D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.4545537D-01 conv= 1.00D-05.
RLE energy= -0.3138099734
DE(Corr)= -0.31267348 E(CORR)= -77.162418635 Delta=-3.07D-03
NORM(A)= 0.10589056D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2708114D-01 conv= 1.00D-05.
RLE energy= -0.3205192358
DE(Corr)= -0.31677283 E(CORR)= -77.166517990 Delta=-4.10D-03
NORM(A)= 0.10644590D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.6459140D-02 conv= 1.00D-05.
RLE energy= -0.3215544810
DE(Corr)= -0.32095272 E(CORR)= -77.170697879 Delta=-4.18D-03
NORM(A)= 0.10655538D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.6068708D-03 conv= 1.00D-05.
RLE energy= -0.3214045553
DE(Corr)= -0.32146031 E(CORR)= -77.171205468 Delta=-5.08D-04
NORM(A)= 0.10654806D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.2751758D-04 conv= 1.00D-05.
RLE energy= -0.3213982237
DE(Corr)= -0.32140071 E(CORR)= -77.171145872 Delta= 5.96D-05
NORM(A)= 0.10654795D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.9757025D-04 conv= 1.00D-05.
RLE energy= -0.3214021525
DE(Corr)= -0.32140278 E(CORR)= -77.171147941 Delta=-2.07D-06
NORM(A)= 0.10654801D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.8178519D-05 conv= 1.00D-05.
RLE energy= -0.3214016001
DE(Corr)= -0.32140124 E(CORR)= -77.171146399 Delta= 1.54D-06
NORM(A)= 0.10654801D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Reference in New Issue Copy Permalink