Merge branch 'master' of https://github.com/pfloos/srDFT_G2
This commit is contained in:
eginer
commit
4a7467cdac
17717
G09/C2/C2_v5z.out
17717
G09/C2/C2_v5z.out
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Load Diff
1286
G09/C2/C2_vdz.out
Normal file
1286
G09/C2/C2_vdz.out
Normal file
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Load Diff
7388
G09/C2/C2_vqz.out
Normal file
7388
G09/C2/C2_vqz.out
Normal file
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Load Diff
2854
G09/C2/C2_vtz.out
Normal file
2854
G09/C2/C2_vtz.out
Normal file
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Load Diff
5415
G09/C2/C_v5z.out
Normal file
5415
G09/C2/C_v5z.out
Normal file
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Load Diff
849
G09/C2/C_vdz.out
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849
G09/C2/C_vdz.out
Normal file
@ -0,0 +1,849 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=C_vdz.inp
|
||||||
|
Output=C_vdz.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42535.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42536.
|
||||||
|
|
||||||
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
|
Gaussian, Inc. All Rights Reserved.
|
||||||
|
|
||||||
|
This is part of the Gaussian(R) 09 program. It is based on
|
||||||
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||||
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||||
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||||
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||||
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||||
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||||
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||||
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||||
|
Carnegie Mellon University). Gaussian is a federally registered
|
||||||
|
trademark of Gaussian, Inc.
|
||||||
|
|
||||||
|
This software contains proprietary and confidential information,
|
||||||
|
including trade secrets, belonging to Gaussian, Inc.
|
||||||
|
|
||||||
|
This software is provided under written license and may be
|
||||||
|
used, copied, transmitted, or stored only in accord with that
|
||||||
|
written license.
|
||||||
|
|
||||||
|
The following legend is applicable only to US Government
|
||||||
|
contracts under FAR:
|
||||||
|
|
||||||
|
RESTRICTED RIGHTS LEGEND
|
||||||
|
|
||||||
|
Use, reproduction and disclosure by the US Government is
|
||||||
|
subject to restrictions as set forth in subparagraphs (a)
|
||||||
|
and (c) of the Commercial Computer Software - Restricted
|
||||||
|
Rights clause in FAR 52.227-19.
|
||||||
|
|
||||||
|
Gaussian, Inc.
|
||||||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Warning -- This program may not be used in any manner that
|
||||||
|
competes with the business of Gaussian, Inc. or will provide
|
||||||
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||||||
|
of this program is prohibited from giving any competitor of
|
||||||
|
Gaussian, Inc. access to this program. By using this program,
|
||||||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||||
|
business of creating and licensing software in the field of
|
||||||
|
computational chemistry and represents and warrants to the
|
||||||
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||||
|
it will not use this program in any manner prohibited above.
|
||||||
|
---------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
Cite this work as:
|
||||||
|
Gaussian 09, Revision D.01,
|
||||||
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||||
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||||
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||||
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||||
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||||
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||||
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||||
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||||
|
|
||||||
|
******************************************
|
||||||
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
|
1-Apr-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
|
4//1;
|
||||||
|
5/5=2,38=5/2;
|
||||||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Mon Apr 1 18:12:07 2019, MaxMem= 0 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 3
|
||||||
|
C
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 12
|
||||||
|
AtmWgt= 12.0000000
|
||||||
|
NucSpn= 0
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 0.0000000
|
||||||
|
AtZNuc= 6.0000000
|
||||||
|
Leave Link 101 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(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
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry C(3)
|
||||||
|
Framework group OH[O(C)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 6 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 2 primitive shells out of 22 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6665000000D+04 0.6935163173D-03
|
||||||
|
0.1000000000D+04 0.5341502433D-02
|
||||||
|
0.2280000000D+03 0.2713667141D-01
|
||||||
|
0.6471000000D+02 0.1019923853D+00
|
||||||
|
0.2106000000D+02 0.2755086365D+00
|
||||||
|
0.7495000000D+01 0.4510864331D+00
|
||||||
|
0.2797000000D+01 0.2875657448D+00
|
||||||
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6665000000D+04 0.7733547404D-05
|
||||||
|
0.2280000000D+03 0.2780721367D-03
|
||||||
|
0.6471000000D+02 -0.2578756542D-02
|
||||||
|
0.2106000000D+02 -0.8950876838D-02
|
||||||
|
0.7495000000D+01 -0.1060588547D+00
|
||||||
|
0.2797000000D+01 -0.1315176856D+00
|
||||||
|
0.5215000000D+00 0.1099486598D+01
|
||||||
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1596000000D+00 0.1000000000D+01
|
||||||
|
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9439000000D+01 0.5697925159D-01
|
||||||
|
0.2002000000D+01 0.3132072115D+00
|
||||||
|
0.5456000000D+00 0.7603767417D+00
|
||||||
|
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1517000000D+00 0.1000000000D+01
|
||||||
|
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.5500000000D+00 0.1000000000D+01
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||||
|
4 alpha electrons 2 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 14 RedAO= T EigKep= 5.63D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Mon Apr 1 18:12:07 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 18:12:07 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 1.52D-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= -37.5235082275541
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
|
||||||
|
(T2G) (T2G)
|
||||||
|
Leave Link 401 at Mon Apr 1 18:12:08 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=855092.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||||||
|
Requested convergence on energy=1.00D-06.
|
||||||
|
No special actions if energy rises.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6788169347414
|
||||||
|
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -37.6788169347414 IErMin= 1 ErrMin= 4.77D-02
|
||||||
|
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
|
||||||
|
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= 0.152 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.152 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=5.51D-03 MaxDP=4.65D-02 OVMax= 1.34D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6805000852791 Delta-E= -0.001683150538 Rises=F Damp=T
|
||||||
|
DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -37.6805000852791 IErMin= 2 ErrMin= 2.35D-02
|
||||||
|
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.12D-02
|
||||||
|
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
|
||||||
|
Coeff-Com: -0.768D+00 0.177D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.587D+00 0.159D+01
|
||||||
|
Gap= 0.135 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.21D-03 MaxDP=7.72D-03 DE=-1.68D-03 OVMax= 3.51D-03
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6821944452183 Delta-E= -0.001694359939 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.83D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -37.6821944452183 IErMin= 3 ErrMin= 4.83D-03
|
||||||
|
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.49D-03
|
||||||
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
|
||||||
|
Coeff-Com: -0.358D+00 0.686D+00 0.672D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.341D+00 0.653D+00 0.688D+00
|
||||||
|
Gap= 0.137 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.59D-04 MaxDP=9.00D-03 DE=-1.69D-03 OVMax= 9.41D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6823847967889 Delta-E= -0.000190351571 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.81D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
|
||||||
|
ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.97D-04
|
||||||
|
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
|
||||||
|
Coeff-Com: -0.581D+00 0.110D+01 0.144D+01-0.959D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.571D+00 0.108D+01 0.142D+01-0.924D+00
|
||||||
|
Gap= 0.136 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.53D-04 MaxDP=3.74D-03 DE=-1.90D-04 OVMax= 2.77D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6823294033798 Delta-E= 0.000055393409 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.99D-03 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
|
||||||
|
ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 2.62D-05
|
||||||
|
IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01
|
||||||
|
Rare condition: small coef for last iteration: 0.000D+00
|
||||||
|
Coeff-Com: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.52D-04 MaxDP=9.96D-03 DE= 5.54D-05 OVMax= 1.18D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6824177958124 Delta-E= -0.000088392433 Rises=F Damp=F
|
||||||
|
DIIS: error= 9.31D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -37.6824177958124 IErMin= 6 ErrMin= 9.31D-05
|
||||||
|
ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.62D-05
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
|
||||||
|
Coeff: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.68D-05 MaxDP=2.81D-04 DE=-8.84D-05 OVMax= 3.23D-05
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6824178810880 Delta-E= -0.000000085276 Rises=F Damp=F
|
||||||
|
DIIS: error= 6.18D-06 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -37.6824178810880 IErMin= 7 ErrMin= 6.18D-06
|
||||||
|
ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.94D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
|
||||||
|
Coeff-Com: 0.106D+01
|
||||||
|
Coeff: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
|
||||||
|
Coeff: 0.106D+01
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.72D-06 MaxDP=1.81D-05 DE=-8.53D-08 OVMax= 2.03D-06
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6824178814615 Delta-E= -0.000000000373 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.97D-07 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -37.6824178814615 IErMin= 8 ErrMin= 5.97D-07
|
||||||
|
ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.06D-10
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
|
||||||
|
Coeff-Com: -0.104D+00 0.110D+01
|
||||||
|
Coeff: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
|
||||||
|
Coeff: -0.104D+00 0.110D+01
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.86D-07 MaxDP=1.95D-06 DE=-3.73D-10 OVMax= 2.23D-07
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -37.6824178814650 Delta-E= -0.000000000004 Rises=F Damp=F
|
||||||
|
DIIS: error= 6.05D-09 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin= -37.6824178814650 IErMin= 9 ErrMin= 6.05D-09
|
||||||
|
ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 2.86D-12
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 9 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-28
|
||||||
|
Inversion failed. Reducing to 8 matrices.
|
||||||
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-23
|
||||||
|
Inversion failed. Reducing to 7 matrices.
|
||||||
|
Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-23
|
||||||
|
Inversion failed. Reducing to 6 matrices.
|
||||||
|
Coeff-Com: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
|
||||||
|
Coeff: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
|
||||||
|
Gap= 0.138 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.87D-09 MaxDP=1.96D-08 DE=-3.52D-12 OVMax= 2.25D-09
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -37.6824178815 A.U. after 9 cycles
|
||||||
|
NFock= 9 Conv=0.19D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 3.768242066609D+01 PE=-8.812950701280D+01 EE= 1.276466846525D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 2.0000, after 2.0000
|
||||||
|
Leave Link 502 at Mon Apr 1 18:12:08 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
ExpMin= 1.52D-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 1.09D-04
|
||||||
|
Largest core mixing into a valence orbital is 4.33D-05
|
||||||
|
Largest valence mixing into a core orbital is 1.90D-04
|
||||||
|
Largest core mixing into a valence orbital is 1.24D-04
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 4 NBE= 2 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12
|
||||||
|
Singles contribution to E2= -0.2826397644D-02
|
||||||
|
Leave Link 801 at Mon Apr 1 18:12:08 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 3 LenV= 33387606
|
||||||
|
LASXX= 326 LTotXX= 326 LenRXX= 326
|
||||||
|
LTotAB= 470 MaxLAS= 4680 LenRXY= 4680
|
||||||
|
NonZer= 5499 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 725902
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 3.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 33387606
|
||||||
|
LASXX= 126 LTotXX= 126 LenRXX= 1560
|
||||||
|
LTotAB= 113 MaxLAS= 1560 LenRXY= 113
|
||||||
|
NonZer= 1833 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 722569
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||||||
|
(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 = 0.3493668254D-02 E2= -0.9475761797D-02
|
||||||
|
alpha-beta T2 = 0.1805713764D-01 E2= -0.4322584956D-01
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1011447164D+01
|
||||||
|
E2 = -0.5552800900D-01 EUMP2 = -0.37737945890469D+02
|
||||||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||||
|
E(PUHF)= -0.37682417881D+02 E(PMP2)= -0.37737945890D+02
|
||||||
|
Leave Link 804 at Mon Apr 1 18:12:09 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
|
Using original routines for 1st iteration, S=T.
|
||||||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
MP4(R+Q)= 0.16634287D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 6.8661680D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0545111992
|
||||||
|
E3= -0.15596143D-01 EROMP3= -0.37753542033D+02
|
||||||
|
E4(SDQ)= -0.41388599D-02 ROMP4(SDQ)= -0.37757680893D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.54490572E-01 E(Corr)= -37.736908454
|
||||||
|
NORM(A)= 0.10109880D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 9.9544661D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0554843881
|
||||||
|
DE(Corr)= -0.69778896E-01 E(CORR)= -37.752196778 Delta=-1.53D-02
|
||||||
|
NORM(A)= 0.10114096D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 9.5302171D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0637102690
|
||||||
|
DE(Corr)= -0.70063583E-01 E(CORR)= -37.752481465 Delta=-2.85D-04
|
||||||
|
NORM(A)= 0.10156851D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 5.9080002D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0709432685
|
||||||
|
DE(Corr)= -0.72742507E-01 E(CORR)= -37.755160388 Delta=-2.68D-03
|
||||||
|
NORM(A)= 0.10203034D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 2.6955864D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0794143663
|
||||||
|
DE(Corr)= -0.75069426E-01 E(CORR)= -37.757487307 Delta=-2.33D-03
|
||||||
|
NORM(A)= 0.10265991D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.1151265D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0768732804
|
||||||
|
DE(Corr)= -0.77718158E-01 E(CORR)= -37.760136040 Delta=-2.65D-03
|
||||||
|
NORM(A)= 0.10245704D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 3.7513555D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769392020
|
||||||
|
DE(Corr)= -0.76916520E-01 E(CORR)= -37.759334401 Delta= 8.02D-04
|
||||||
|
NORM(A)= 0.10246399D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 3.8187944D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769468914
|
||||||
|
DE(Corr)= -0.76944329E-01 E(CORR)= -37.759362210 Delta=-2.78D-05
|
||||||
|
NORM(A)= 0.10246467D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 4.7066666D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769471184
|
||||||
|
DE(Corr)= -0.76946970E-01 E(CORR)= -37.759364851 Delta=-2.64D-06
|
||||||
|
NORM(A)= 0.10246472D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 8.7125509D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769471960
|
||||||
|
DE(Corr)= -0.76947159E-01 E(CORR)= -37.759365040 Delta=-1.89D-07
|
||||||
|
NORM(A)= 0.10246473D+01
|
||||||
|
Iteration Nr. 11
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 3 NAA= 3 NBB= 0.
|
||||||
|
Norm of the A-vectors is 1.4748395D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0769471734
|
||||||
|
DE(Corr)= -0.76947186E-01 E(CORR)= -37.759365067 Delta=-2.69D-08
|
||||||
|
NORM(A)= 0.10246473D+01
|
||||||
|
CI/CC converged in 11 iterations to DelEn=-2.69D-08 Conv= 1.00D-07 ErrA1= 1.47D-07 Conv= 1.00D-05
|
||||||
|
Dominant configurations:
|
||||||
|
***********************
|
||||||
|
Spin Case I J A B Value
|
||||||
|
ABAB 2 2 5 3 -0.123397D+00
|
||||||
|
Largest amplitude= 1.23D-01
|
||||||
|
Time for triples= 0.57 seconds.
|
||||||
|
T4(CCSD)= -0.95057434D-03
|
||||||
|
T5(CCSD)= -0.86857622D-05
|
||||||
|
CCSD(T)= -0.37760324327D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Mon Apr 1 18:12:15 2019, MaxMem= 33554432 cpu: 2.5
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (?A) (?A)
|
||||||
|
Virtual (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G)
|
||||||
|
(EG)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022
|
||||||
|
Alpha virt. eigenvalues -- 0.03718 0.63520 0.63520 0.71549 0.72115
|
||||||
|
Alpha virt. eigenvalues -- 1.33549 1.33549 1.36099 1.36099 1.36985
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O O O V
|
||||||
|
Eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 0.03718
|
||||||
|
1 1 C 1S 0.99782 -0.21529 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.01345 0.49527 0.00000 0.00000 0.00000
|
||||||
|
3 3S -0.00363 0.58049 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.46364
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.66883 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.66883 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67348
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.46883 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.46883 0.00000 0.00000
|
||||||
|
10 6D 0 0.00022 0.00126 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 -0.00038 -0.00218 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
V V V (A1G)--V (EG)--V
|
||||||
|
Eigenvalues -- 0.63520 0.63520 0.71549 0.72115 1.33549
|
||||||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.05505 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 1.60278 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -1.56450 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 1.08500 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 -0.97203 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ -0.97203 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 -0.96882 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 1.08277 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 1.08277 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00266 0.86603
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 -0.00461 0.50000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 1.33549 1.36099 1.36099 1.36985
|
||||||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00040
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00978
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -0.00687
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 -0.49999
|
||||||
|
11 6D+1 0.00000 0.00000 1.00000 0.00000
|
||||||
|
12 6D-1 1.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.86601
|
||||||
|
14 6D-2 0.00000 1.00000 0.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 C 1S 1.04200
|
||||||
|
2 2S -0.09320 0.24547
|
||||||
|
3 3S -0.12860 0.28745 0.33698
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31357
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.44734
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.21980
|
||||||
|
9 5PZ 0.31357 0.00000 0.00000 0.21980
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 C 1S 1.04200
|
||||||
|
2 2S -0.09320 0.24547
|
||||||
|
3 3S -0.12860 0.28745 0.33698
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 C 1S 2.08400
|
||||||
|
2 2S -0.03843 0.49094
|
||||||
|
3 3S -0.04619 0.46016 0.67397
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16643
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.44734
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.21980
|
||||||
|
9 5PZ 0.16643 0.00000 0.00000 0.21980
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00001
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 C 1S 1.99938 0.99969 0.99969 0.00000
|
||||||
|
2 2S 0.91267 0.45634 0.45634 0.00000
|
||||||
|
3 3S 1.08794 0.54397 0.54397 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.61377 0.61377 0.00000 0.61377
|
||||||
|
6 4PZ 0.61377 0.61377 0.00000 0.61377
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.38623 0.38623 0.00000 0.38623
|
||||||
|
9 5PZ 0.38623 0.38623 0.00000 0.38623
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00001 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Condensed to atoms (all electrons):
|
||||||
|
1
|
||||||
|
1 C 6.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 C 2.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 C 0.000000 2.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 C 0.000000 2.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 13.5786
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -4.7627 YY= -6.7505 ZZ= -6.7505
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= 1.3252 YY= -0.6626 ZZ= -0.6626
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||||
|
YYZ= 0.0000 XYZ= 0.0000
|
||||||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||||
|
XXXX= -4.4388 YYYY= -8.1208 ZZZZ= -8.1208 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -2.0933 XXZZ= -2.0933 YYZZ= -2.7069
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-8.812950706863D+01 KE= 3.768242066609D+01
|
||||||
|
Symmetry AG KE= 3.518100849965D+01
|
||||||
|
Symmetry B1G KE= 1.411052312687D-37
|
||||||
|
Symmetry B2G KE= 1.411052312687D-37
|
||||||
|
Symmetry B3G KE=-7.389769023305D-54
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 1.250706083221D+00
|
||||||
|
Symmetry B2U KE= 1.250706083221D+00
|
||||||
|
Symmetry B3U KE= 4.689396708865D-33
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -11.346109 16.059047
|
||||||
|
2 (A1G)--O -0.819058 1.531457
|
||||||
|
3 O -0.430223 1.250706
|
||||||
|
4 O -0.430223 1.250706
|
||||||
|
5 V 0.037182 0.836963
|
||||||
|
6 V 0.635204 1.806554
|
||||||
|
7 V 0.635204 1.806554
|
||||||
|
8 V 0.715486 2.220298
|
||||||
|
9 (A1G)--V 0.721145 1.966023
|
||||||
|
10 (EG)--V 1.335493 1.925000
|
||||||
|
11 (T2G)--V 1.335493 1.925000
|
||||||
|
12 (T2G)--V 1.360995 1.925000
|
||||||
|
13 (T2G)--V 1.360995 1.925000
|
||||||
|
14 (EG)--V 1.369846 1.925013
|
||||||
|
Total kinetic energy from orbitals= 4.018383283254D+01
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom -1.283681 0.641840 0.641840
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -1.2837 -172.258 -61.466 -57.459 1.0000 0.0000 0.0000
|
||||||
|
1 C(13) Bbb 0.6418 86.129 30.733 28.729 0.0000 1.0000 0.0000
|
||||||
|
Bcc 0.6418 86.129 30.733 28.729 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Mon Apr 1 18:12:15 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1(3)\LOOS\01-Apr-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R
|
||||||
|
evD.01\HF=-37.6824179\MP2=-37.7379459\MP3=-37.753542\PUHF=-37.6824179\
|
||||||
|
PMP2-0=-37.7379459\MP4SDQ=-37.7576809\CCSD=-37.7593651\CCSD(T)=-37.760
|
||||||
|
3243\RMSD=1.869e-09\PG=OH [O(C1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
|
||||||
|
CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds.
|
||||||
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Mon Apr 1 18:12:15 2019.
|
||||||
2499
G09/C2/C_vqz.out
Normal file
2499
G09/C2/C_vqz.out
Normal file
File diff suppressed because it is too large
Load Diff
1306
G09/C2/C_vtz.out
Normal file
1306
G09/C2/C_vtz.out
Normal file
File diff suppressed because it is too large
Load Diff
6730
G09/F2/F2_vqz.out
6730
G09/F2/F2_vqz.out
File diff suppressed because it is too large
Load Diff
2822
G09/F2/F2_vtz.out
Normal file
2822
G09/F2/F2_vtz.out
Normal file
File diff suppressed because it is too large
Load Diff
4786
G09/F2/F_v5z.out
4786
G09/F2/F_v5z.out
File diff suppressed because it is too large
Load Diff
793
G09/F2/F_vdz.out
Normal file
793
G09/F2/F_vdz.out
Normal file
@ -0,0 +1,793 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=F_vdz.inp
|
||||||
|
Output=F_vdz.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41417.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41418.
|
||||||
|
|
||||||
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
|
Gaussian, Inc. All Rights Reserved.
|
||||||
|
|
||||||
|
This is part of the Gaussian(R) 09 program. It is based on
|
||||||
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||||
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||||
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||||
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||||
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||||
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||||
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||||
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||||
|
Carnegie Mellon University). Gaussian is a federally registered
|
||||||
|
trademark of Gaussian, Inc.
|
||||||
|
|
||||||
|
This software contains proprietary and confidential information,
|
||||||
|
including trade secrets, belonging to Gaussian, Inc.
|
||||||
|
|
||||||
|
This software is provided under written license and may be
|
||||||
|
used, copied, transmitted, or stored only in accord with that
|
||||||
|
written license.
|
||||||
|
|
||||||
|
The following legend is applicable only to US Government
|
||||||
|
contracts under FAR:
|
||||||
|
|
||||||
|
RESTRICTED RIGHTS LEGEND
|
||||||
|
|
||||||
|
Use, reproduction and disclosure by the US Government is
|
||||||
|
subject to restrictions as set forth in subparagraphs (a)
|
||||||
|
and (c) of the Commercial Computer Software - Restricted
|
||||||
|
Rights clause in FAR 52.227-19.
|
||||||
|
|
||||||
|
Gaussian, Inc.
|
||||||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Warning -- This program may not be used in any manner that
|
||||||
|
competes with the business of Gaussian, Inc. or will provide
|
||||||
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||||||
|
of this program is prohibited from giving any competitor of
|
||||||
|
Gaussian, Inc. access to this program. By using this program,
|
||||||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||||
|
business of creating and licensing software in the field of
|
||||||
|
computational chemistry and represents and warrants to the
|
||||||
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||||
|
it will not use this program in any manner prohibited above.
|
||||||
|
---------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
Cite this work as:
|
||||||
|
Gaussian 09, Revision D.01,
|
||||||
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||||
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||||
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||||
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||||
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||||
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||||
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||||
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||||
|
|
||||||
|
******************************************
|
||||||
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
|
1-Apr-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
|
4//1;
|
||||||
|
5/5=2,38=5/2;
|
||||||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Mon Apr 1 14:48:25 2019, MaxMem= 0 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
F
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 19
|
||||||
|
AtmWgt= 18.9984033
|
||||||
|
NucSpn= 1
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 2.6288670
|
||||||
|
AtZNuc= 9.0000000
|
||||||
|
Leave Link 101 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 9 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry F(2)
|
||||||
|
Framework group OH[O(F)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 9 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 2 primitive shells out of 22 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1471000000D+05 0.7229535153D-03
|
||||||
|
0.2207000000D+04 0.5569055564D-02
|
||||||
|
0.5028000000D+03 0.2834429748D-01
|
||||||
|
0.1426000000D+03 0.1067956983D+00
|
||||||
|
0.4647000000D+02 0.2878097307D+00
|
||||||
|
0.1670000000D+02 0.4517054881D+00
|
||||||
|
0.6356000000D+01 0.2668829077D+00
|
||||||
|
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1471000000D+05 0.9329717475D-05
|
||||||
|
0.5028000000D+03 0.3153039638D-03
|
||||||
|
0.1426000000D+03 -0.3125687006D-02
|
||||||
|
0.4647000000D+02 -0.1184270573D-01
|
||||||
|
0.1670000000D+02 -0.1257376908D+00
|
||||||
|
0.6356000000D+01 -0.9650219096D-01
|
||||||
|
0.1316000000D+01 0.1094036315D+01
|
||||||
|
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3897000000D+00 0.1000000000D+01
|
||||||
|
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2267000000D+02 0.6483402149D-01
|
||||||
|
0.4977000000D+01 0.3405353598D+00
|
||||||
|
0.1347000000D+01 0.7346464068D+00
|
||||||
|
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3471000000D+00 0.1000000000D+01
|
||||||
|
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1640000000D+01 0.1000000000D+01
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||||
|
5 alpha electrons 4 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 14 RedAO= T EigKep= 5.91D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -99.2222381603939
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||||
|
(T2G)
|
||||||
|
Leave Link 401 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||||||
|
Requested convergence on energy=1.00D-06.
|
||||||
|
No special actions if energy rises.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3689482486251
|
||||||
|
DIIS: error= 6.67D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02
|
||||||
|
ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02
|
||||||
|
IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 1.614 Goal= None Shift= 0.000
|
||||||
|
GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.60D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03
|
||||||
|
ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02
|
||||||
|
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02
|
||||||
|
Coeff-Com: 0.230D-01 0.977D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.217D-01 0.978D+00
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.68D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03
|
||||||
|
ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04
|
||||||
|
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02
|
||||||
|
Coeff-Com: -0.182D-01 0.268D+00 0.751D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.177D-01 0.260D+00 0.757D+00
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.78D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04
|
||||||
|
ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05
|
||||||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
|
||||||
|
Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.61D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06
|
||||||
|
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
|
||||||
|
Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.28D-08 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08
|
||||||
|
ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
|
||||||
|
Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.95D-09 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09
|
||||||
|
ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
|
||||||
|
Coeff-Com: 0.107D+01
|
||||||
|
Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
|
||||||
|
Coeff: 0.107D+01
|
||||||
|
Gap= 1.607 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles
|
||||||
|
NFock= 7 Conv=0.79D-09 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 4.28D-05
|
||||||
|
Largest core mixing into a valence orbital is 1.44D-05
|
||||||
|
Largest valence mixing into a core orbital is 5.94D-05
|
||||||
|
Largest core mixing into a valence orbital is 3.10D-05
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10
|
||||||
|
Singles contribution to E2= -0.2619986399D-02
|
||||||
|
Leave Link 801 at Mon Apr 1 14:48:28 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 4 LenV= 33387806
|
||||||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||||
|
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
|
||||||
|
NonZer= 7332 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 727541
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 3 LenV= 33387806
|
||||||
|
LASXX= 326 LTotXX= 326 LenRXX= 4680
|
||||||
|
LTotAB= 232 MaxLAS= 4680 LenRXY= 232
|
||||||
|
NonZer= 5499 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 725808
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.4247195279D-02 E2= -0.2433253292D-01
|
||||||
|
alpha-beta T2 = 0.1834802549D-01 E2= -0.1055954125D+00
|
||||||
|
beta-beta T2 = 0.2032552052D-02 E2= -0.1154501786D-01
|
||||||
|
ANorm= 0.1012504905D+01
|
||||||
|
E2 = -0.1440929497D+00 EUMP2 = -0.99515954889864D+02
|
||||||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||||
|
E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99515954890D+02
|
||||||
|
Leave Link 804 at Mon Apr 1 14:48:29 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
|
Using original routines for 1st iteration, S=T.
|
||||||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
MP4(R+Q)= 0.10436362D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 4.8302664D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1432452175
|
||||||
|
E3= -0.95727190D-02 EROMP3= -0.99525527609D+02
|
||||||
|
E4(SDQ)= -0.91239944D-03 ROMP4(SDQ)= -0.99526440008D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.14323987 E(Corr)= -99.515101808
|
||||||
|
NORM(A)= 0.10123559D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 6.9326191D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1438538589
|
||||||
|
DE(Corr)= -0.15269463 E(CORR)= -99.524556566 Delta=-9.45D-03
|
||||||
|
NORM(A)= 0.10124541D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 6.6102669D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1504851482
|
||||||
|
DE(Corr)= -0.15279305 E(CORR)= -99.524654995 Delta=-9.84D-05
|
||||||
|
NORM(A)= 0.10136794D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.7330470D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1543351045
|
||||||
|
DE(Corr)= -0.15396566 E(CORR)= -99.525827601 Delta=-1.17D-03
|
||||||
|
NORM(A)= 0.10145248D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.9693102D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1543510678
|
||||||
|
DE(Corr)= -0.15469273 E(CORR)= -99.526554666 Delta=-7.27D-04
|
||||||
|
NORM(A)= 0.10145383D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.5834333D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1547793891
|
||||||
|
DE(Corr)= -0.15470108 E(CORR)= -99.526563023 Delta=-8.36D-06
|
||||||
|
NORM(A)= 0.10146361D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.4370846D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1547787778
|
||||||
|
DE(Corr)= -0.15477910 E(CORR)= -99.526641040 Delta=-7.80D-05
|
||||||
|
NORM(A)= 0.10146358D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 5.6442299D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1547788777
|
||||||
|
DE(Corr)= -0.15477882 E(CORR)= -99.526640760 Delta= 2.80D-07
|
||||||
|
NORM(A)= 0.10146358D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 8.9588109D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1547788786
|
||||||
|
DE(Corr)= -0.15477888 E(CORR)= -99.526640820 Delta=-6.05D-08
|
||||||
|
NORM(A)= 0.10146358D+01
|
||||||
|
CI/CC converged in 9 iterations to DelEn=-6.05D-08 Conv= 1.00D-07 ErrA1= 8.96D-07 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 4.76D-02
|
||||||
|
Time for triples= 1.21 seconds.
|
||||||
|
T4(CCSD)= -0.94155097D-03
|
||||||
|
T5(CCSD)= 0.41431909D-04
|
||||||
|
CCSD(T)= -0.99527540939D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 3.4
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
||||||
|
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
|
||||||
|
Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
|
||||||
|
Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O O O O
|
||||||
|
Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
|
||||||
|
1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.01386 0.51441 0.00000 0.00000 0.00000
|
||||||
|
3 3S -0.00250 0.56881 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545
|
||||||
|
10 6D 0 -0.00031 -0.00122 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
V V V (A1G)--V (EG)--V
|
||||||
|
Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
|
||||||
|
1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036
|
||||||
|
2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666
|
||||||
|
4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 3.85587 3.85587 3.93026 3.93026
|
||||||
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 1.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 1.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 1.00000
|
||||||
|
14 6D-2 0.00000 0.00000 1.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 F 1S 1.04941
|
||||||
|
2 2S -0.10684 0.26481
|
||||||
|
3 3S -0.13592 0.29257 0.32355
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.47251
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.50647
|
||||||
|
7 5PX 0.00000 0.21495
|
||||||
|
8 5PY 0.00000 0.00000 0.21495
|
||||||
|
9 5PZ 0.30989 0.00000 0.00000 0.18961
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 F 1S 1.04941
|
||||||
|
2 2S -0.10684 0.26481
|
||||||
|
3 3S -0.13592 0.29257 0.32355
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.47251
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.21495
|
||||||
|
8 5PY 0.00000 0.00000 0.21495
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 F 1S 2.09881
|
||||||
|
2 2S -0.04944 0.52961
|
||||||
|
3 3S -0.05030 0.46197 0.64710
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.94503
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.50647
|
||||||
|
7 5PX 0.00000 0.42989
|
||||||
|
8 5PY 0.00000 0.00000 0.42989
|
||||||
|
9 5PZ 0.15196 0.00000 0.00000 0.18961
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 F 1S 1.99907 0.99954 0.99954 0.00000
|
||||||
|
2 2S 0.94215 0.47107 0.47107 0.00000
|
||||||
|
3 3S 1.05878 0.52939 0.52939 0.00000
|
||||||
|
4 4PX 1.25757 0.62878 0.62878 0.00000
|
||||||
|
5 4PY 1.25757 0.62878 0.62878 0.00000
|
||||||
|
6 4PZ 0.65843 0.65843 0.00000 0.65843
|
||||||
|
7 5PX 0.74243 0.37122 0.37122 0.00000
|
||||||
|
8 5PY 0.74243 0.37122 0.37122 0.00000
|
||||||
|
9 5PZ 0.34157 0.34157 0.00000 0.34157
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Condensed to atoms (all electrons):
|
||||||
|
1
|
||||||
|
1 F 9.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 F 1.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 F 0.000000 1.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 F 0.000000 1.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 9.9430
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -4.7433 YY= -4.7433 ZZ= -3.8871
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -0.2854 YY= -0.2854 ZZ= 0.5708
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||||
|
YYZ= 0.0000 XYZ= 0.0000
|
||||||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||||
|
XXXX= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01
|
||||||
|
Symmetry AG KE= 8.270514271257D+01
|
||||||
|
Symmetry B1G KE= 0.000000000000D+00
|
||||||
|
Symmetry B2G KE= 1.024234899483D-37
|
||||||
|
Symmetry B3G KE= 1.024234899483D-37
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 3.460250014456D+00
|
||||||
|
Symmetry B2U KE= 6.604294260079D+00
|
||||||
|
Symmetry B3U KE= 6.604294260079D+00
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -26.399410 37.263577
|
||||||
|
2 (A1G)--O -1.654569 4.088995
|
||||||
|
3 O -0.818504 3.302147
|
||||||
|
4 O -0.715066 3.302147
|
||||||
|
5 O -0.715066 3.460250
|
||||||
|
6 V 1.318595 4.242589
|
||||||
|
7 V 1.386748 4.400692
|
||||||
|
8 V 1.386748 4.400692
|
||||||
|
9 (A1G)--V 1.719981 5.189987
|
||||||
|
10 (EG)--V 3.831038 5.739970
|
||||||
|
11 (T2G)--V 3.855866 5.740000
|
||||||
|
12 (T2G)--V 3.855866 5.740000
|
||||||
|
13 (T2G)--V 3.930262 5.740000
|
||||||
|
14 (EG)--V 3.930262 5.740000
|
||||||
|
Total kinetic energy from orbitals= 1.028342312616D+02
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom -2.984518 -2.984518 5.969035
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000
|
||||||
|
1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000
|
||||||
|
Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1(2)\LOOS\01-Apr-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
|
||||||
|
evD.01\HF=-99.3718619\MP2=-99.5159549\MP3=-99.5255276\PUHF=-99.3718619
|
||||||
|
\PMP2-0=-99.5159549\MP4SDQ=-99.52644\CCSD=-99.5266408\CCSD(T)=-99.5275
|
||||||
|
409\RMSD=7.912e-10\PG=OH [O(F1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS
|
||||||
|
BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE.
|
||||||
|
|
||||||
|
-- KONRAD LORENZ
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
|
||||||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Mon Apr 1 14:48:52 2019.
|
||||||
2488
G09/F2/F_vqz.out
Normal file
2488
G09/F2/F_vqz.out
Normal file
File diff suppressed because it is too large
Load Diff
1227
G09/F2/F_vtz.out
Normal file
1227
G09/F2/F_vtz.out
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
5419
G09/Large_core/Atoms/v5z/C.out
Normal file
5419
G09/Large_core/Atoms/v5z/C.out
Normal file
File diff suppressed because it is too large
Load Diff
5710
G09/Large_core/Atoms/v5z/Cl.out
Normal file
5710
G09/Large_core/Atoms/v5z/Cl.out
Normal file
File diff suppressed because it is too large
Load Diff
5362
G09/Large_core/Atoms/v5z/F.out
Normal file
5362
G09/Large_core/Atoms/v5z/F.out
Normal file
File diff suppressed because it is too large
Load Diff
591
G09/Large_core/Atoms/v5z/H.out
Normal file
591
G09/Large_core/Atoms/v5z/H.out
Normal file
@ -0,0 +1,591 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=H.inp
|
||||||
|
Output=H.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-63368.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 63369.
|
||||||
|
|
||||||
|
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
|
||||||
|
******************************************
|
||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
Will use up to 24 processors via shared memory.
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
|
4//1;
|
||||||
|
5/5=2,38=5/2;
|
||||||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 1.7
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
H
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 1
|
||||||
|
AtmWgt= 1.0078250
|
||||||
|
NucSpn= 1
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 2.7928460
|
||||||
|
AtZNuc= 1.0000000
|
||||||
|
Leave Link 101 at Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 1.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry H(2)
|
||||||
|
Framework group OH[O(H)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 0.7
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pV5Z (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom H1 Shell 1 S 4 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4020000000D+03 0.5088104278D-02
|
||||||
|
0.6024000000D+02 0.3948295972D-01
|
||||||
|
0.1373000000D+02 0.2042718854D+00
|
||||||
|
0.3905000000D+01 0.8184370745D+00
|
||||||
|
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1283000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4655000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1811000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7279000000D-01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4516000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1712000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6490000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2460000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2950000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1206000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4930000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2506000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8750000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2358000000D+01 0.1000000000D+01
|
||||||
|
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 14 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
55 basis functions, 73 primitive gaussians, 70 cartesian basis functions
|
||||||
|
1 alpha electrons 0 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 1.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 55 RedAO= T EigKep= 4.25D-02 NBF= 14 5 5 5 2 8 8 8
|
||||||
|
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
|
||||||
|
Leave Link 302 at Mon Apr 1 14:05:34 2019, MaxMem= 13421772800 cpu: 5.5
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Mon Apr 1 14:05:34 2019, MaxMem= 13421772800 cpu: 0.9
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 7.28D-02 ExpMax= 4.02D+02 ExpMxC= 6.02D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=-0.462711119980148
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G)
|
||||||
|
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
|
||||||
|
(T2G) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (A2U)
|
||||||
|
(?A) (?A) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G)
|
||||||
|
(T2G) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A)
|
||||||
|
(?A) (?A) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
|
||||||
|
(T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G)
|
||||||
|
(T1U) (T1U) (T1U)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Mon Apr 1 14:05:34 2019, MaxMem= 13421772800 cpu: 7.6
|
||||||
|
(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=5747604.
|
||||||
|
IVT= 36155 IEndB= 36155 NGot= 13421772800 MDV= 13421422049
|
||||||
|
LenX= 13421422049 LenY= 13421416708
|
||||||
|
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E=-0.495229241301332
|
||||||
|
DIIS: error= 1.96D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin=-0.495229241301332 IErMin= 1 ErrMin= 1.96D-02
|
||||||
|
ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03
|
||||||
|
IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.342 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.342 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=2.41D-03 MaxDP=1.02D-01 OVMax= 1.14D-01
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E=-0.496592521744181 Delta-E= -0.001363280443 Rises=F Damp=T
|
||||||
|
DIIS: error= 6.69D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin=-0.496592521744181 IErMin= 2 ErrMin= 6.69D-03
|
||||||
|
ErrMax= 6.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.45D-03
|
||||||
|
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02
|
||||||
|
Coeff-Com: -0.330D-01 0.103D+01
|
||||||
|
Coeff-En: 0.232D+00 0.768D+00
|
||||||
|
Coeff: -0.153D-01 0.102D+01
|
||||||
|
Gap= 0.319 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.12D-03 MaxDP=6.66D-02 DE=-1.36D-03 OVMax= 6.91D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E=-0.498766841237650 Delta-E= -0.002174319493 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.18D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin=-0.498766841237650 IErMin= 2 ErrMin= 6.69D-03
|
||||||
|
ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 3.21D-04
|
||||||
|
IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01
|
||||||
|
Coeff-Com: -0.428D+00 0.590D+00 0.838D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.452D-01 0.623D-01 0.983D+00
|
||||||
|
Gap= 0.328 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.85D-03 MaxDP=9.35D-02 DE=-2.17D-03 OVMax= 6.40D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E=-0.499919076427818 Delta-E= -0.001152235190 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.55D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin=-0.499919076427818 IErMin= 4 ErrMin= 2.55D-03
|
||||||
|
ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 3.21D-04
|
||||||
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
|
||||||
|
Coeff-Com: -0.203D+00 0.861D-01 0.500D+00 0.617D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.198D+00 0.839D-01 0.487D+00 0.627D+00
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.19D-04 MaxDP=3.63D-02 DE=-1.15D-03 OVMax= 1.48D-02
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E=-0.499989416733970 Delta-E= -0.000070340306 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.68D-04 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499989416733970 IErMin= 5 ErrMin= 4.68D-04
|
||||||
|
ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.06D-05
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03
|
||||||
|
Coeff-Com: 0.506D-02 0.790D-02-0.907D-01-0.488D-01 0.113D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.503D-02 0.786D-02-0.903D-01-0.486D-01 0.113D+01
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.43D-05 MaxDP=4.03D-03 DE=-7.03D-05 OVMax= 3.25D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E=-0.499994516125717 Delta-E= -0.000005099392 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin=-0.499994516125717 IErMin= 6 ErrMin= 3.17D-05
|
||||||
|
ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 2.19D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
|
||||||
|
Coeff: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.60D-07 MaxDP=5.50D-05 DE=-5.10D-06 OVMax= 2.96D-05
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E=-0.499994520029662 Delta-E= -0.000000003904 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.66D-05 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin=-0.499994520029662 IErMin= 7 ErrMin= 2.66D-05
|
||||||
|
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 8.61D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
|
||||||
|
Coeff-Com: 0.174D+01
|
||||||
|
Coeff: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
|
||||||
|
Coeff: 0.174D+01
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.56D-06 MaxDP=2.16D-04 DE=-3.90D-09 OVMax= 1.79D-04
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E=-0.499994535119201 Delta-E= -0.000000015090 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.37D-06 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin=-0.499994535119201 IErMin= 8 ErrMin= 1.37D-06
|
||||||
|
ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 6.48D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
|
||||||
|
Coeff-Com: -0.655D-01 0.107D+01
|
||||||
|
Coeff: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
|
||||||
|
Coeff: -0.655D-01 0.107D+01
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.34D-07 MaxDP=1.05D-05 DE=-1.51D-08 OVMax= 9.80D-06
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E=-0.499994535158887 Delta-E= -0.000000000040 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.56D-08 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin=-0.499994535158887 IErMin= 9 ErrMin= 2.56D-08
|
||||||
|
ErrMax= 2.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.72D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.700D-09 0.445D-10 0.104D-07-0.834D-08-0.423D-06 0.344D-04
|
||||||
|
Coeff-Com: 0.721D-03 0.394D-02 0.995D+00
|
||||||
|
Coeff: -0.700D-09 0.445D-10 0.104D-07-0.834D-08-0.423D-06 0.344D-04
|
||||||
|
Coeff: 0.721D-03 0.394D-02 0.995D+00
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.51D-09 MaxDP=2.10D-07 DE=-3.97D-11 OVMax= 1.81D-07
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -0.499994535159 A.U. after 9 cycles
|
||||||
|
NFock= 9 Conv=0.45D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 4.999963207042D-01 PE=-9.999908558631D-01 EE= 0.000000000000D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Mon Apr 1 14:05:36 2019, MaxMem= 13421772800 cpu: 47.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
Range of M.O.s used for correlation: 1 55
|
||||||
|
NBasis= 55 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||||
|
NROrb= 55 NOA= 1 NOB= 0 NVA= 54 NVB= 55
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.3718457139D-21
|
||||||
|
Leave Link 801 at Mon Apr 1 14:05:37 2019, MaxMem= 13421772800 cpu: 24.4
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 13421447400
|
||||||
|
LASXX= 10447 LTotXX= 10447 LenRXX= 10447
|
||||||
|
LTotAB= 11423 MaxLAS= 136675 LenRXY= 136675
|
||||||
|
NonZer= 150535 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 868018
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 24
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.3718457139D-21 EUMP2 = -0.49999453515889D+00
|
||||||
|
Leave Link 804 at Mon Apr 1 14:05:38 2019, MaxMem= 13421772800 cpu: 7.7
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 13421772800.
|
||||||
|
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=5706150.
|
||||||
|
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139604965177248
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6356992 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4428740 4390912 5308416 4128768 4915200 4129208
|
||||||
|
End 4456448 4420639 6356992 4129208 4915461 4139215
|
||||||
|
End1 4456448 4420639 6356992 4129208 4915461 4139215
|
||||||
|
Wr Pntr 4428740 4390912 5308416 4128768 4915200 4139215
|
||||||
|
Rd Pntr 4429207 4390912 5308416 4129208 4915461 4139215
|
||||||
|
Length 27708 29727 1048576 440 261 10007
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4915461 3997696 4194304 4063232 4128768 4915200
|
||||||
|
End 4926623 3997750 4194358 4063286 4139215 5051875
|
||||||
|
End1 4926623 4063232 4259840 4128768 4194304 5111808
|
||||||
|
Wr Pntr 4915461 3997696 4194358 4063232 4128768 4915200
|
||||||
|
Rd Pntr 4926623 3997750 4194358 4063232 4128768 4915200
|
||||||
|
Length 11162 54 54 54 10447 136675
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725083 983044 1048598 2621470 2819588
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4187 4 22 30 1540
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2758672 2691596 3014711 2953740 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 6160 4620 55 4620 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145838 3080302 3345361 3410897 3474948 3540484
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 110 110 3025 3025 1540 1540
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3737092 3212804 3802628 3868164 3935185 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448
|
||||||
|
Length 1540 1540 1540 1540 3025 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587630 4659106 4721617 1376294 1245203 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587630 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 110 6050 3025 38 19 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
End 1441793 1185754 3604535 3670071 2163408 4325378
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Length 1 6106 55 55 720 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4427200 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4428740 2097204 1310728 1770472 1836080 2031781
|
||||||
|
End1 4428740 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4427200 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4427200 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 1540 52 8 1000 1072 165
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5242880 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5243950 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5308416 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4420639 1703936 1114112
|
||||||
|
End 3276910 4522094 2293957 4427200 1704229 1114153
|
||||||
|
End1 3342336 4587520 2359296 4427200 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4427200 1703936 1114112
|
||||||
|
Length 110 110 197 6561 293 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2886609 4784238 2359355 1572870 4849677 4265890
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849677 4259840
|
||||||
|
Length 3025 110 59 6 13 6050
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 5111808
|
||||||
|
End 327700 196808 262236 131272 954472 5111879
|
||||||
|
End1 393216 262144 327680 196608 983040 5177344
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 5111808
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 5111808
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5177344
|
||||||
|
End 5177398
|
||||||
|
End1 5242880
|
||||||
|
Wr Pntr 5177398
|
||||||
|
Rd Pntr 5177398
|
||||||
|
Length 54
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 75517 65536 65766 72437 73977 65876
|
||||||
|
End 131072 65566 65876 73977 75517 72437
|
||||||
|
End1 131072 65566 65876 73977 75517 72437
|
||||||
|
Wr Pntr 75517 65536 65766 72437 73977 65876
|
||||||
|
Rd Pntr 75517 65536 65766 72437 73977 65876
|
||||||
|
Length 55555 30 110 1540 1540 6561
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
||||||
611
G09/Large_core/Atoms/v5z/Li.out
Normal file
611
G09/Large_core/Atoms/v5z/Li.out
Normal file
@ -0,0 +1,611 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=Li.inp
|
||||||
|
Output=Li.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-63623.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 63624.
|
||||||
|
|
||||||
|
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
|
||||||
|
******************************************
|
||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
Will use up to 24 processors via shared memory.
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
|
4//1;
|
||||||
|
5/5=2,38=5/2;
|
||||||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.9
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
Li
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 7
|
||||||
|
AtmWgt= 7.0160045
|
||||||
|
NucSpn= 3
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= -4.0100000
|
||||||
|
NMagM= 3.2564240
|
||||||
|
AtZNuc= 3.0000000
|
||||||
|
Leave Link 101 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.4
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 3 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry Li(2)
|
||||||
|
Framework group OH[O(Li)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 3 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 0.8
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pV5Z (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 6 primitive shells out of 41 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Li1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2949300000D+05 0.3331501659D-04
|
||||||
|
0.4417101000D+04 0.2860859911D-03
|
||||||
|
0.1005223000D+04 0.1504522036D-02
|
||||||
|
0.2847009000D+03 0.6266863899D-02
|
||||||
|
0.9286543000D+02 0.2244826165D-01
|
||||||
|
0.3351179000D+02 0.6849436360D-01
|
||||||
|
0.1304180000D+02 0.1778580324D+00
|
||||||
|
0.5357536000D+01 0.3535854390D+00
|
||||||
|
0.2279338000D+01 0.4855577089D+00
|
||||||
|
Atom Li1 Shell 2 S 5 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3351179000D+02 -0.1600446209D-02
|
||||||
|
0.1304180000D+02 -0.8977274429D-02
|
||||||
|
0.5357536000D+01 -0.5458720329D-01
|
||||||
|
0.2279338000D+01 -0.1981251639D+00
|
||||||
|
0.9939900000D+00 -0.7780066696D+00
|
||||||
|
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4334710000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9556600000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4465700000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2063300000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1125000000D+02 0.2951723168D-01
|
||||||
|
0.2500000000D+01 0.2231340730D+00
|
||||||
|
0.6500000000D+00 0.8446157863D+00
|
||||||
|
Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2500000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1000000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3900000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1700000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.5500000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2900000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1400000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6100000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3500000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2200000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1100000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3200000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1600000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3200000000D+00 0.1000000000D+01
|
||||||
|
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 20 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 14 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 14 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 14 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
91 basis functions, 144 primitive gaussians, 126 cartesian basis functions
|
||||||
|
2 alpha electrons 1 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.5
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 91 RedAO= T EigKep= 2.98D-02 NBF= 20 8 8 8 5 14 14 14
|
||||||
|
NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
|
||||||
|
Leave Link 302 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 6.4
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -7.38868504068895
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
|
||||||
|
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G)
|
||||||
|
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
||||||
|
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (A1G) (EU) (EU) (T2U) (T2U)
|
||||||
|
(T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G)
|
||||||
|
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
||||||
|
(T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U)
|
||||||
|
(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Mon Apr 1 14:05:40 2019, MaxMem= 13421772800 cpu: 20.1
|
||||||
|
(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=25332183.
|
||||||
|
IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675
|
||||||
|
LenX= 13419461675 LenY= 13419445358
|
||||||
|
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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -7.42861650993027
|
||||||
|
DIIS: error= 2.86D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -7.42861650993027 IErMin= 1 ErrMin= 2.86D-02
|
||||||
|
ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 6.11D-03
|
||||||
|
IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.103 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=5.62D-04 MaxDP=1.98D-02 OVMax= 2.13D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -7.43053723955903 Delta-E= -0.001920729629 Rises=F Damp=T
|
||||||
|
DIIS: error= 1.57D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -7.43053723955903 IErMin= 2 ErrMin= 1.57D-02
|
||||||
|
ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 6.11D-03
|
||||||
|
IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01
|
||||||
|
Coeff-Com: -0.116D+01 0.216D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.982D+00 0.198D+01
|
||||||
|
Gap= 0.077 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.90D-04 MaxDP=5.42D-02 DE=-1.92D-03 OVMax= 1.77D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -7.43268603270307 Delta-E= -0.002148793144 Rises=F Damp=F
|
||||||
|
DIIS: error= 9.01D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -7.43268603270307 IErMin= 3 ErrMin= 9.01D-04
|
||||||
|
ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 1.79D-03
|
||||||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03
|
||||||
|
Coeff-Com: -0.198D+00 0.339D+00 0.859D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.196D+00 0.336D+00 0.861D+00
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.55D-04 MaxDP=4.61D-02 DE=-2.15D-03 OVMax= 1.46D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -7.43272145809341 Delta-E= -0.000035425390 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.42D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -7.43272145809341 IErMin= 4 ErrMin= 1.42D-04
|
||||||
|
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 7.67D-06
|
||||||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
|
||||||
|
Coeff-Com: -0.368D-02 0.594D-02-0.658D-01 0.106D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.368D-02 0.593D-02-0.657D-01 0.106D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.87D-05 MaxDP=7.07D-03 DE=-3.54D-05 OVMax= 1.38D-03
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -7.43272228024955 Delta-E= -0.000000822156 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.92D-05 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -7.43272228024955 IErMin= 5 ErrMin= 1.92D-05
|
||||||
|
ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 3.02D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01
|
||||||
|
Coeff: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.64D-06 MaxDP=4.28D-04 DE=-8.22D-07 OVMax= 3.76D-04
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -7.43272230661999 Delta-E= -0.000000026370 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.92D-06 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -7.43272230661999 IErMin= 6 ErrMin= 2.92D-06
|
||||||
|
ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 5.14D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01
|
||||||
|
Coeff: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.94D-07 MaxDP=5.22D-05 DE=-2.64D-08 OVMax= 4.51D-05
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -7.43272230704703 Delta-E= -0.000000000427 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.58D-07 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -7.43272230704703 IErMin= 7 ErrMin= 1.58D-07
|
||||||
|
ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 9.80D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01
|
||||||
|
Coeff-Com: 0.105D+01
|
||||||
|
Coeff: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01
|
||||||
|
Coeff: 0.105D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.02D-08 MaxDP=3.68D-06 DE=-4.27D-10 OVMax= 3.36D-06
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -7.43272230704890 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.06D-08 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -7.43272230704890 IErMin= 8 ErrMin= 1.06D-08
|
||||||
|
ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 3.16D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02
|
||||||
|
Coeff-Com: -0.118D+00 0.111D+01
|
||||||
|
Coeff: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02
|
||||||
|
Coeff: -0.118D+00 0.111D+01
|
||||||
|
Gap= 0.078 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.62D-09 MaxDP=2.31D-07 DE=-1.87D-12 OVMax= 1.96D-07
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -7.43272230705 A.U. after 8 cycles
|
||||||
|
NFock= 8 Conv=0.36D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 7.432732520142D+00 PE=-1.714637643117D+01 EE= 2.280921603977D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Mon Apr 1 14:05:52 2019, MaxMem= 13421772800 cpu: 274.9
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
ExpMin= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+01 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 8.03D-04
|
||||||
|
Largest core mixing into a valence orbital is 2.51D-04
|
||||||
|
Range of M.O.s used for correlation: 2 91
|
||||||
|
NBasis= 91 NAE= 2 NBE= 1 NFC= 1 NFV= 0
|
||||||
|
NROrb= 90 NOA= 1 NOB= 0 NVA= 89 NVB= 90
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.3362596595D-10
|
||||||
|
Leave Link 801 at Mon Apr 1 14:05:58 2019, MaxMem= 13421772800 cpu: 142.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 13421242341
|
||||||
|
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
|
||||||
|
LTotAB= 47915 MaxLAS= 720090 LenRXY= 720090
|
||||||
|
NonZer= 776790 LenScr= 1572864 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 2338621
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 24
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.3362596595D-10 EUMP2 = -0.74327223070825D+01
|
||||||
|
Leave Link 804 at Mon Apr 1 14:06:00 2019, MaxMem= 13421772800 cpu: 38.5
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 13421772800.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
|
Using original routines for 1st iteration, S=T.
|
||||||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=25232586.
|
||||||
|
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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140108416667144
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 7798784 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4603513 4521984 5898240 4128768 4980736 4129897
|
||||||
|
End 4653056 4582045 7798784 4129897 4981364 4174435
|
||||||
|
End1 4653056 4582045 7798784 4129897 4981364 4174435
|
||||||
|
Wr Pntr 4603513 4521984 5898240 4128768 4980736 4174435
|
||||||
|
Rd Pntr 4604642 4521984 5898240 4129897 4981364 4174435
|
||||||
|
Length 49543 60061 1900544 1129 628 44538
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4981364 3997696 4194304 4063232 4128768 4980736
|
||||||
|
End 5028651 3997785 4194393 4063321 4174435 5700826
|
||||||
|
End1 5028651 4063232 4259840 4128768 4194304 5701632
|
||||||
|
Wr Pntr 4981364 3997696 4194393 4063232 4128768 4980736
|
||||||
|
Rd Pntr 5028651 3997785 4194393 4063232 4128768 4980736
|
||||||
|
Length 47287 89 89 89 45667 720090
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725137 983044 1048598 2621470 2822234
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4241 4 22 30 4186
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2769256 2699534 3014747 2961678 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 16744 12558 91 12558 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145910 3080374 3350617 3416153 3477594 3543130
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145910 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 182 182 8281 8281 4186 4186
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4390912
|
||||||
|
End 3739738 3215450 3805274 3870810 3940441 4390940
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4456448
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912
|
||||||
|
Rd Pntr 3735552 3211264 3805274 3870810 3932160 4390912
|
||||||
|
Length 4186 4186 4186 4186 8281 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4653056 4718592 4784128 1376256 1245184 1900544
|
||||||
|
End 4653238 4734972 4792228 1376294 1245205 1900546
|
||||||
|
End1 4718592 4784128 4849664 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4653056 4718592 4784128 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4653236 4718592 4784128 1376256 1245184 1900544
|
||||||
|
Length 182 16380 8100 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
End 1441793 1185754 3604571 3670107 2163696 4325378
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Length 1 6106 91 91 1008 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4599327 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4603513 2097204 1310728 1771208 1836816 2031889
|
||||||
|
End1 4603513 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4599327 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4599327 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 4186 52 8 1736 1808 273
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5832704 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5833774 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5898240 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5832704 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5832704 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4456448 2293760 4582045 1703936 1114112
|
||||||
|
End 3276982 4456628 2293957 4599327 1704366 1114153
|
||||||
|
End1 3342336 4521984 2359296 4599327 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4456448 2293760 4582045 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4456448 2293760 4599327 1703936 1114112
|
||||||
|
Length 182 180 197 17282 430 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4849664 2359296 1572864 4915200 4259840
|
||||||
|
End 2891865 4849844 2359355 1572870 4915218 4276402
|
||||||
|
End1 2949120 4915200 2424832 1638400 4980736 4325376
|
||||||
|
Wr Pntr 2883584 4849664 2359296 1572864 4915200 4259840
|
||||||
|
Rd Pntr 2883584 4849664 2359296 1572864 4915218 4259840
|
||||||
|
Length 8281 180 59 6 18 16562
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 5701632
|
||||||
|
End 327700 196808 262236 131272 954472 5701703
|
||||||
|
End1 393216 262144 327680 196608 983040 5767168
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 5701632
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 5701632
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5767168
|
||||||
|
End 5767257
|
||||||
|
End1 5832704
|
||||||
|
Wr Pntr 5767257
|
||||||
|
Rd Pntr 5767257
|
||||||
|
Length 89
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 91602 65536 65766 83230 87416 65948
|
||||||
|
End 131072 65566 65948 87416 91602 83230
|
||||||
|
End1 131072 65566 65948 87416 91602 83230
|
||||||
|
Wr Pntr 91602 65536 65766 83230 87416 65948
|
||||||
|
Rd Pntr 91602 65536 65766 83230 87416 65948
|
||||||
|
Length 39470 30 182 4186 4186 17282
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
||||||
5737
G09/Large_core/Atoms/v5z/Mg.out
Normal file
5737
G09/Large_core/Atoms/v5z/Mg.out
Normal file
File diff suppressed because it is too large
Load Diff
5344
G09/Large_core/Atoms/v5z/N.out
Normal file
5344
G09/Large_core/Atoms/v5z/N.out
Normal file
File diff suppressed because it is too large
Load Diff
659
G09/Large_core/Atoms/v5z/Na.out
Normal file
659
G09/Large_core/Atoms/v5z/Na.out
Normal file
@ -0,0 +1,659 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=Na.inp
|
||||||
|
Output=Na.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-64498.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 64499.
|
||||||
|
|
||||||
|
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
|
||||||
|
******************************************
|
||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
Will use up to 24 processors via shared memory.
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
|
4//1;
|
||||||
|
5/5=2,38=5/2;
|
||||||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
Na
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 23
|
||||||
|
AtmWgt= 22.9897697
|
||||||
|
NucSpn= 3
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 10.4000000
|
||||||
|
NMagM= 2.2175200
|
||||||
|
AtZNuc= 11.0000000
|
||||||
|
Leave Link 101 at Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 11 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry Na(2)
|
||||||
|
Framework group OH[O(Na)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 11 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 0.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pV5Z (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 12 primitive shells out of 78 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Na1 Shell 1 S 13 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1224000000D+07 0.4989789834D-05
|
||||||
|
0.1832000000D+06 0.3698296838D-04
|
||||||
|
0.4170000000D+05 0.1960517922D-03
|
||||||
|
0.1181000000D+05 0.8272681826D-03
|
||||||
|
0.3853000000D+04 0.3004108820D-02
|
||||||
|
0.1391000000D+04 0.9706455617D-02
|
||||||
|
0.5425000000D+03 0.2824380914D-01
|
||||||
|
0.2249000000D+03 0.7322863677D-01
|
||||||
|
0.9793000000D+02 0.1629390572D+00
|
||||||
|
0.4431000000D+02 0.2887372035D+00
|
||||||
|
0.2065000000D+02 0.3467552732D+00
|
||||||
|
0.9729000000D+01 0.2066791854D+00
|
||||||
|
0.4228000000D+01 0.3315925677D-01
|
||||||
|
Atom Na1 Shell 2 S 13 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1224000000D+07 -0.5366118218D-05
|
||||||
|
0.1832000000D+06 -0.1439415208D-04
|
||||||
|
0.4170000000D+05 -0.9662829328D-05
|
||||||
|
0.1181000000D+05 -0.1655732924D-04
|
||||||
|
0.1391000000D+04 -0.7292551603D-04
|
||||||
|
0.5425000000D+03 -0.4795108238D-03
|
||||||
|
0.2249000000D+03 -0.3298048790D-02
|
||||||
|
0.9793000000D+02 -0.1534124023D-01
|
||||||
|
0.4431000000D+02 -0.6410777353D-01
|
||||||
|
0.2065000000D+02 -0.1792575452D+00
|
||||||
|
0.9729000000D+01 -0.2305065422D+00
|
||||||
|
0.4228000000D+01 0.3199912075D+00
|
||||||
|
0.1969000000D+01 0.9103920850D+00
|
||||||
|
Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1391000000D+04 -0.2204696900D-04
|
||||||
|
0.5425000000D+03 -0.2707075993D-04
|
||||||
|
0.2249000000D+03 -0.2706451909D-03
|
||||||
|
0.4431000000D+02 -0.9666130616D-03
|
||||||
|
0.2065000000D+02 0.5145686757D-02
|
||||||
|
0.9729000000D+01 0.5159235638D-02
|
||||||
|
0.4228000000D+01 -0.1673104574D-01
|
||||||
|
0.1969000000D+01 -0.2281380308D+00
|
||||||
|
0.8890000000D+00 -0.7829181042D+00
|
||||||
|
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3964000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6993000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3289000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1612000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4134000000D+03 0.9937104345D-03
|
||||||
|
0.9798000000D+02 0.8101356145D-02
|
||||||
|
0.3137000000D+02 0.3898528203D-01
|
||||||
|
0.1162000000D+02 0.1285049437D+00
|
||||||
|
0.4671000000D+01 0.2824304390D+00
|
||||||
|
0.1918000000D+01 0.4061281508D+00
|
||||||
|
0.7775000000D+00 0.3461775282D+00
|
||||||
|
Atom Na1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3137000000D+02 -0.3400604548D-03
|
||||||
|
0.1162000000D+02 -0.5911439489D-02
|
||||||
|
0.4671000000D+01 -0.1934014623D-01
|
||||||
|
0.1918000000D+01 -0.4513084456D-01
|
||||||
|
0.7775000000D+00 -0.1221284066D+00
|
||||||
|
0.3013000000D+00 -0.8774511764D+00
|
||||||
|
Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2275000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7527000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3126000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1342000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2734000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1538000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8650000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4870000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4000000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1912000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1036000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4250000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1722000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2000000000D+00 0.1000000000D+01
|
||||||
|
There are 31 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 21 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 21 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 21 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 21 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 15 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 15 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 15 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
95 basis functions, 195 primitive gaussians, 130 cartesian basis functions
|
||||||
|
6 alpha electrons 5 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.4
|
||||||
|
(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.
|
||||||
|
NBasis= 95 RedAO= T EigKep= 2.32D-02 NBF= 21 8 8 8 5 15 15 15
|
||||||
|
NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 5 15 15 15
|
||||||
|
Leave Link 302 at Mon Apr 1 14:10:21 2019, MaxMem= 13421772800 cpu: 6.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Mon Apr 1 14:10:21 2019, MaxMem= 13421772800 cpu: 1.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -161.636532509554
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U)
|
||||||
|
(A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U)
|
||||||
|
(A2U) (T1U) (T1U) (T1U) (A1G) (EU) (EU) (T2U)
|
||||||
|
(T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U)
|
||||||
|
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G)
|
||||||
|
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
||||||
|
(A1G)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Mon Apr 1 14:10:22 2019, MaxMem= 13421772800 cpu: 18.6
|
||||||
|
(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=27016464.
|
||||||
|
IVT= 74379 IEndB= 74379 NGot= 13421772800 MDV= 13419037789
|
||||||
|
LenX= 13419037789 LenY= 13419020448
|
||||||
|
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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -161.844338628609
|
||||||
|
DIIS: error= 5.97D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -161.844338628609 IErMin= 1 ErrMin= 5.97D-02
|
||||||
|
ErrMax= 5.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 4.56D-02
|
||||||
|
IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.090 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||||||
|
Damping current iteration by 2.50D-01
|
||||||
|
RMSDP=1.20D-03 MaxDP=3.33D-02 OVMax= 2.71D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -161.848084894982 Delta-E= -0.003746266374 Rises=F Damp=T
|
||||||
|
DIIS: error= 4.40D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -161.848084894982 IErMin= 2 ErrMin= 4.40D-02
|
||||||
|
ErrMax= 4.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 4.56D-02
|
||||||
|
IDIUse=3 WtCom= 5.60D-01 WtEn= 4.40D-01
|
||||||
|
Coeff-Com: -0.247D+01 0.347D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.139D+01 0.239D+01
|
||||||
|
Gap= 0.071 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.49D-03 MaxDP=4.49D-02 DE=-3.75D-03 OVMax= 2.34D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -161.858498588661 Delta-E= -0.010413693678 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.05D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -161.858498588661 IErMin= 3 ErrMin= 2.05D-03
|
||||||
|
ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 2.38D-02
|
||||||
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02
|
||||||
|
Coeff-Com: 0.911D+00-0.125D+01 0.134D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.892D+00-0.123D+01 0.134D+01
|
||||||
|
Gap= 0.071 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.61D-03 MaxDP=1.62D-01 DE=-1.04D-02 OVMax= 3.05D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -161.858606506049 Delta-E= -0.000107917388 Rises=F Damp=F
|
||||||
|
DIIS: error= 6.33D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -161.858606506049 IErMin= 4 ErrMin= 6.33D-04
|
||||||
|
ErrMax= 6.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 1.68D-04
|
||||||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03
|
||||||
|
Coeff-Com: 0.195D+00-0.269D+00 0.243D+00 0.831D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.194D+00-0.267D+00 0.241D+00 0.832D+00
|
||||||
|
Gap= 0.071 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.38D-04 MaxDP=7.60D-02 DE=-1.08D-04 OVMax= 1.65D-02
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -161.858638630247 Delta-E= -0.000032124198 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.76D-05 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -161.858638630247 IErMin= 5 ErrMin= 8.76D-05
|
||||||
|
ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 4.84D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.300D-01-0.409D-01 0.357D-01 0.108D+00 0.867D+00
|
||||||
|
Coeff: 0.300D-01-0.409D-01 0.357D-01 0.108D+00 0.867D+00
|
||||||
|
Gap= 0.071 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.84D-05 MaxDP=5.94D-03 DE=-3.21D-05 OVMax= 1.18D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -161.858638836329 Delta-E= -0.000000206083 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.82D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -161.858638836329 IErMin= 6 ErrMin= 1.82D-05
|
||||||
|
ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 1.04D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.186D-02-0.250D-02 0.191D-02-0.232D-01-0.148D+00 0.117D+01
|
||||||
|
Coeff: 0.186D-02-0.250D-02 0.191D-02-0.232D-01-0.148D+00 0.117D+01
|
||||||
|
Gap= 0.071 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.08D-06 MaxDP=7.96D-04 DE=-2.06D-07 OVMax= 2.04D-04
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -161.858638846279 Delta-E= -0.000000009949 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.08D-06 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -161.858638846279 IErMin= 7 ErrMin= 1.08D-06
|
||||||
|
ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 3.92D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.110D-03-0.152D-03 0.265D-03 0.451D-03 0.560D-02-0.726D-01
|
||||||
|
Coeff-Com: 0.107D+01
|
||||||
|
Coeff: 0.110D-03-0.152D-03 0.265D-03 0.451D-03 0.560D-02-0.726D-01
|
||||||
|
Coeff: 0.107D+01
|
||||||
|
Gap= 0.071 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.19D-07 MaxDP=8.44D-05 DE=-9.95D-09 OVMax= 1.68D-05
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -161.858638846335 Delta-E= -0.000000000056 Rises=F Damp=F
|
||||||
|
DIIS: error= 6.51D-08 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -161.858638846335 IErMin= 8 ErrMin= 6.51D-08
|
||||||
|
ErrMax= 6.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-14 BMatP= 1.66D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.104D-04-0.140D-04 0.584D-05-0.364D-04-0.440D-03 0.374D-02
|
||||||
|
Coeff-Com: -0.783D-01 0.108D+01
|
||||||
|
Coeff: 0.104D-04-0.140D-04 0.584D-05-0.364D-04-0.440D-03 0.374D-02
|
||||||
|
Coeff: -0.783D-01 0.108D+01
|
||||||
|
Gap= 0.071 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.81D-08 MaxDP=4.01D-06 DE=-5.65D-11 OVMax= 6.78D-07
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E= -161.858638846335 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.39D-09 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin= -161.858638846335 IErMin= 9 ErrMin= 7.39D-09
|
||||||
|
ErrMax= 7.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-16 BMatP= 5.77D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.119D-05-0.168D-05 0.380D-05-0.246D-05 0.563D-04-0.717D-03
|
||||||
|
Coeff-Com: 0.219D-01-0.256D+00 0.124D+01
|
||||||
|
Coeff: 0.119D-05-0.168D-05 0.380D-05-0.246D-05 0.563D-04-0.717D-03
|
||||||
|
Coeff: 0.219D-01-0.256D+00 0.124D+01
|
||||||
|
Gap= 0.071 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.10D-09 MaxDP=5.36D-07 DE=-1.14D-13 OVMax= 8.95D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -161.858638846 A.U. after 9 cycles
|
||||||
|
NFock= 9 Conv=0.51D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 1.618590711756D+02 PE=-3.897341744004D+02 EE= 6.601646437853D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Mon Apr 1 14:10:34 2019, MaxMem= 13421772800 cpu: 303.7
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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
|
||||||
|
DSYEVD-2 returned Info= 143 IAlg= 4 N= 95 NDim= 95 NE2= 141281007 trying DSYEV.
|
||||||
|
Largest valence mixing into a core orbital is 2.50D-04
|
||||||
|
Largest core mixing into a valence orbital is 6.78D-05
|
||||||
|
Range of M.O.s used for correlation: 6 95
|
||||||
|
NBasis= 95 NAE= 6 NBE= 5 NFC= 5 NFV= 0
|
||||||
|
NROrb= 90 NOA= 1 NOB= 0 NVA= 89 NVB= 90
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.2363409870D-11
|
||||||
|
Leave Link 801 at Mon Apr 1 14:10:41 2019, MaxMem= 13421772800 cpu: 149.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 13421195187
|
||||||
|
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
|
||||||
|
LTotAB= 47915 MaxLAS= 766350 LenRXY= 766350
|
||||||
|
NonZer= 823320 LenScr= 1769472 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 2581489
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 24
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.2363409870D-11 EUMP2 = -0.16185863884634D+03
|
||||||
|
Leave Link 804 at Mon Apr 1 14:10:42 2019, MaxMem= 13421772800 cpu: 42.8
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 13421772800.
|
||||||
|
Frozen-core window: NFC= 5 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=26869539.
|
||||||
|
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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140317080746200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 7995392 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4628316 4587520 5898240 4128768 4915200 4129897
|
||||||
|
End 4653056 4604859 7995392 4129897 4915828 4174435
|
||||||
|
End1 4653056 4604859 7995392 4129897 4915828 4174435
|
||||||
|
Wr Pntr 4628316 4587520 5898240 4128768 4915200 4174435
|
||||||
|
Rd Pntr 4629445 4587520 5898240 4129897 4915828 4174435
|
||||||
|
Length 24740 17339 2097152 1129 628 44538
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4915828 3997696 4194304 4063232 4128768 4915200
|
||||||
|
End 4963115 3997785 4194393 4063321 4174435 5681550
|
||||||
|
End1 4963115 4063232 4259840 4128768 4194304 5701632
|
||||||
|
Wr Pntr 4915828 3997696 4194393 4063232 4128768 4915200
|
||||||
|
Rd Pntr 4963115 3997785 4194393 4063232 4128768 4915200
|
||||||
|
Length 47287 89 89 89 45667 766350
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725143 983044 1048598 2621470 2822608
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4247 4 22 30 4560
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2770752 2700656 3014751 2962800 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 18240 13680 95 13680 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145918 3080382 3351361 3416897 3477968 3543504
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145918 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 190 190 9025 9025 4560 4560
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4390912
|
||||||
|
End 3740112 3215824 3805648 3871184 3941185 4390940
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4456448
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912
|
||||||
|
Rd Pntr 3735552 3211264 3805648 3871184 3932160 4390912
|
||||||
|
Length 4560 4560 4560 4560 9025 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4521984 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4522174 4670156 4726692 1376294 1245205 1900546
|
||||||
|
End1 4587520 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4521984 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4522164 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 190 17100 8100 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
End 1441793 1185754 3604575 3670111 2163792 4325378
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Length 1 6106 95 95 1104 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4623756 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4628316 2097204 1310728 1771272 1836880 2031901
|
||||||
|
End1 4628316 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4623756 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4623756 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 4560 52 8 1800 1872 285
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5832704 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5833774 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5898240 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5832704 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5832704 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4456448 2293760 4604859 1703936 1114112
|
||||||
|
End 3276990 4456628 2293957 4623756 1704485 1114153
|
||||||
|
End1 3342336 4521984 2359296 4623756 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4456448 2293760 4604859 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4456448 2293760 4623756 1703936 1114112
|
||||||
|
Length 190 180 197 18897 549 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2892609 4784308 2359355 1572870 4849682 4277890
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849682 4259840
|
||||||
|
Length 9025 180 59 6 18 18050
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 5701632
|
||||||
|
End 327700 196808 262236 131272 954472 5701703
|
||||||
|
End1 393216 262144 327680 196608 983040 5767168
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 5701632
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 5701632
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5767168
|
||||||
|
End 5767257
|
||||||
|
End1 5832704
|
||||||
|
Wr Pntr 5767257
|
||||||
|
Rd Pntr 5767257
|
||||||
|
Length 89
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 93973 65536 65766 84853 89413 65956
|
||||||
|
End 131072 65566 65956 89413 93973 84853
|
||||||
|
End1 131072 65566 65956 89413 93973 84853
|
||||||
|
Wr Pntr 93973 65536 65766 84853 89413 65956
|
||||||
|
Rd Pntr 93973 65536 65766 84853 89413 65956
|
||||||
|
Length 37099 30 190 4560 4560 18897
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
||||||
5362
G09/Large_core/Atoms/v5z/O.out
Normal file
5362
G09/Large_core/Atoms/v5z/O.out
Normal file
File diff suppressed because it is too large
Load Diff
5721
G09/Large_core/Atoms/v5z/P.out
Normal file
5721
G09/Large_core/Atoms/v5z/P.out
Normal file
File diff suppressed because it is too large
Load Diff
5726
G09/Large_core/Atoms/v5z/S.out
Normal file
5726
G09/Large_core/Atoms/v5z/S.out
Normal file
File diff suppressed because it is too large
Load Diff
5749
G09/Large_core/Atoms/v5z/Si.out
Normal file
5749
G09/Large_core/Atoms/v5z/Si.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -0,0 +1,24 @@
|
|||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 000000000000f789, rsp 00007fff6607cac8, rbp 00007fff6607caf0
|
||||||
|
rsi 000000000000000b, rdi 000000000000f789, r8 00007f1151055740
|
||||||
|
r9 0000000000000000, r10 00007fff6607c520, r11 0000000000000202
|
||||||
|
r12 00007fff6607cff0, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007ef8505bb7a0
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 000000000000f888, rsp 00007ffe81364328, rbp 00007ffe81364350
|
||||||
|
rsi 000000000000000b, rdi 000000000000f888, r8 00007f8688265740
|
||||||
|
r9 0000000000000000, r10 00007ffe81363da0, r11 0000000000000206
|
||||||
|
r12 00007ffe81364850, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f6d8867ce08
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 000000000000fbf3, rsp 00007ffe0897e008, rbp 00007ffe0897e030
|
||||||
|
rsi 000000000000000b, rdi 000000000000fbf3, r8 00007fb71d4c2740
|
||||||
|
r9 0000000000000000, r10 00007ffe0897da60, r11 0000000000000202
|
||||||
|
r12 00007ffe0897e530, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f9e1dc0f8d8
|
||||||
|
--- traceback not available
|
||||||
File diff suppressed because it is too large
Load Diff
84085
G09/Large_core/Molecules/v5z/C2H4.out
Normal file
84085
G09/Large_core/Molecules/v5z/C2H4.out
Normal file
File diff suppressed because it is too large
Load Diff
4789
G09/O2/O_v5z.out
4789
G09/O2/O_v5z.out
File diff suppressed because it is too large
Load Diff
794
G09/O2/O_vdz.out
Normal file
794
G09/O2/O_vdz.out
Normal file
@ -0,0 +1,794 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=O_vdz.inp
|
||||||
|
Output=O_vdz.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25414.inp" -scrdir="/mnt/beegfs/tmpdir/42439/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25415.
|
||||||
|
|
||||||
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
|
Gaussian, Inc. All Rights Reserved.
|
||||||
|
|
||||||
|
This is part of the Gaussian(R) 09 program. It is based on
|
||||||
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||||
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||||
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||||
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||||
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||||
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||||
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||||
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||||
|
Carnegie Mellon University). Gaussian is a federally registered
|
||||||
|
trademark of Gaussian, Inc.
|
||||||
|
|
||||||
|
This software contains proprietary and confidential information,
|
||||||
|
including trade secrets, belonging to Gaussian, Inc.
|
||||||
|
|
||||||
|
This software is provided under written license and may be
|
||||||
|
used, copied, transmitted, or stored only in accord with that
|
||||||
|
written license.
|
||||||
|
|
||||||
|
The following legend is applicable only to US Government
|
||||||
|
contracts under FAR:
|
||||||
|
|
||||||
|
RESTRICTED RIGHTS LEGEND
|
||||||
|
|
||||||
|
Use, reproduction and disclosure by the US Government is
|
||||||
|
subject to restrictions as set forth in subparagraphs (a)
|
||||||
|
and (c) of the Commercial Computer Software - Restricted
|
||||||
|
Rights clause in FAR 52.227-19.
|
||||||
|
|
||||||
|
Gaussian, Inc.
|
||||||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Warning -- This program may not be used in any manner that
|
||||||
|
competes with the business of Gaussian, Inc. or will provide
|
||||||
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||||||
|
of this program is prohibited from giving any competitor of
|
||||||
|
Gaussian, Inc. access to this program. By using this program,
|
||||||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||||
|
business of creating and licensing software in the field of
|
||||||
|
computational chemistry and represents and warrants to the
|
||||||
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||||
|
it will not use this program in any manner prohibited above.
|
||||||
|
---------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
Cite this work as:
|
||||||
|
Gaussian 09, Revision D.01,
|
||||||
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||||
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||||
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||||
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||||
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||||
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||||
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||||
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||||
|
|
||||||
|
******************************************
|
||||||
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
|
1-Apr-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------
|
||||||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||||||
|
-------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
|
4//1;
|
||||||
|
5/5=2,38=5/2;
|
||||||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Mon Apr 1 13:41:00 2019, MaxMem= 0 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 3
|
||||||
|
O
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 16
|
||||||
|
AtmWgt= 15.9949146
|
||||||
|
NucSpn= 0
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 0.0000000
|
||||||
|
AtZNuc= 8.0000000
|
||||||
|
Leave Link 101 at Mon Apr 1 13:41:00 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 8 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry O(3)
|
||||||
|
Framework group OH[O(O)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 8 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Mon Apr 1 13:41:00 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 2 primitive shells out of 22 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1172000000D+05 0.7118644339D-03
|
||||||
|
0.1759000000D+04 0.5485201992D-02
|
||||||
|
0.4008000000D+03 0.2790992963D-01
|
||||||
|
0.1137000000D+03 0.1051332075D+00
|
||||||
|
0.3703000000D+02 0.2840024898D+00
|
||||||
|
0.1327000000D+02 0.4516739459D+00
|
||||||
|
0.5025000000D+01 0.2732081255D+00
|
||||||
|
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1172000000D+05 0.7690300460D-05
|
||||||
|
0.4008000000D+03 0.3134845790D-03
|
||||||
|
0.1137000000D+03 -0.2966148530D-02
|
||||||
|
0.3703000000D+02 -0.1087535430D-01
|
||||||
|
0.1327000000D+02 -0.1207538168D+00
|
||||||
|
0.5025000000D+01 -0.1062752639D+00
|
||||||
|
0.1013000000D+01 0.1095975478D+01
|
||||||
|
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3023000000D+00 0.1000000000D+01
|
||||||
|
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1770000000D+02 0.6267916628D-01
|
||||||
|
0.3854000000D+01 0.3335365659D+00
|
||||||
|
0.1046000000D+01 0.7412396416D+00
|
||||||
|
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2753000000D+00 0.1000000000D+01
|
||||||
|
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1185000000D+01 0.1000000000D+01
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||||
|
5 alpha electrons 3 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -74.5907787606431
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||||
|
(T2G)
|
||||||
|
Leave Link 401 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||||||
|
Requested convergence on energy=1.00D-06.
|
||||||
|
No special actions if energy rises.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7829191244388
|
||||||
|
DIIS: error= 6.44D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02
|
||||||
|
ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
|
||||||
|
IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 1.302 Goal= None Shift= 0.000
|
||||||
|
GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F
|
||||||
|
DIIS: error= 9.24D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03
|
||||||
|
ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02
|
||||||
|
IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02
|
||||||
|
Coeff-Com: 0.831D-01 0.917D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.755D-01 0.925D+00
|
||||||
|
Gap= 1.294 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.94D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03
|
||||||
|
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04
|
||||||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
|
||||||
|
Coeff-Com: -0.191D-01 0.219D+00 0.801D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.186D-01 0.212D+00 0.806D+00
|
||||||
|
Gap= 1.296 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.66D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04
|
||||||
|
ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
|
||||||
|
Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.57D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06
|
||||||
|
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
|
||||||
|
Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.85D-07 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07
|
||||||
|
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
|
||||||
|
Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.39D-08 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08
|
||||||
|
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
|
||||||
|
Coeff-Com: 0.105D+01
|
||||||
|
Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
|
||||||
|
Coeff: 0.105D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles
|
||||||
|
NFock= 7 Conv=0.26D-08 -V/T= 1.9999
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 2.0000, after 2.0000
|
||||||
|
Leave Link 502 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 4.69D-05
|
||||||
|
Largest core mixing into a valence orbital is 1.27D-05
|
||||||
|
Largest valence mixing into a core orbital is 8.95D-05
|
||||||
|
Largest core mixing into a valence orbital is 5.53D-05
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11
|
||||||
|
Singles contribution to E2= -0.3350905517D-02
|
||||||
|
Leave Link 801 at Mon Apr 1 13:41:02 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 4 LenV= 33387710
|
||||||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||||
|
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
|
||||||
|
NonZer= 7332 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 727541
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 2 LenV= 33387710
|
||||||
|
LASXX= 233 LTotXX= 233 LenRXX= 3120
|
||||||
|
LTotAB= 165 MaxLAS= 3120 LenRXY= 165
|
||||||
|
NonZer= 3666 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 724181
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||||||
|
(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 = 0.4936090541D-02 E2= -0.2302590206D-01
|
||||||
|
alpha-beta T2 = 0.1653934462D-01 E2= -0.7698836350D-01
|
||||||
|
beta-beta T2 = 0.7087546152D-03 E2= -0.3227851291D-02
|
||||||
|
ANorm= 0.1011527158D+01
|
||||||
|
E2 = -0.1065930224D+00 EUMP2 = -0.74894106097005D+02
|
||||||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||||
|
E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74894106097D+02
|
||||||
|
Leave Link 804 at Mon Apr 1 13:41:02 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
|
Using original routines for 1st iteration, S=T.
|
||||||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
MP4(R+Q)= 0.14467316D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 5.6921483D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1055707621
|
||||||
|
E3= -0.13421150D-01 EROMP3= -0.74907527247D+02
|
||||||
|
E4(SDQ)= -0.13699581D-02 ROMP4(SDQ)= -0.74908897205D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.10555993 E(Corr)= -74.893073010
|
||||||
|
NORM(A)= 0.10112883D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 7.4944961D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1064737714
|
||||||
|
DE(Corr)= -0.11881993 E(CORR)= -74.906333008 Delta=-1.33D-02
|
||||||
|
NORM(A)= 0.10114857D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 7.0956872D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1148352287
|
||||||
|
DE(Corr)= -0.11896264 E(CORR)= -74.906475719 Delta=-1.43D-04
|
||||||
|
NORM(A)= 0.10135000D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 3.2272677D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1219776253
|
||||||
|
DE(Corr)= -0.12041341 E(CORR)= -74.907926481 Delta=-1.45D-03
|
||||||
|
NORM(A)= 0.10154811D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.9941881D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1220010065
|
||||||
|
DE(Corr)= -0.12166467 E(CORR)= -74.909177741 Delta=-1.25D-03
|
||||||
|
NORM(A)= 0.10154960D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.8301123D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216067080
|
||||||
|
DE(Corr)= -0.12167310 E(CORR)= -74.909186170 Delta=-8.43D-06
|
||||||
|
NORM(A)= 0.10153816D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 2.0664200D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216054968
|
||||||
|
DE(Corr)= -0.12160578 E(CORR)= -74.909118852 Delta= 6.73D-05
|
||||||
|
NORM(A)= 0.10153811D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 3.9745401D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216055297
|
||||||
|
DE(Corr)= -0.12160553 E(CORR)= -74.909118608 Delta= 2.44D-07
|
||||||
|
NORM(A)= 0.10153811D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 6.8888348D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216055466
|
||||||
|
DE(Corr)= -0.12160554 E(CORR)= -74.909118619 Delta=-1.02D-08
|
||||||
|
NORM(A)= 0.10153811D+01
|
||||||
|
CI/CC converged in 9 iterations to DelEn=-1.02D-08 Conv= 1.00D-07 ErrA1= 6.89D-07 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 5.43D-02
|
||||||
|
Time for triples= 1.91 seconds.
|
||||||
|
T4(CCSD)= -0.78028988D-03
|
||||||
|
T5(CCSD)= 0.87887713D-05
|
||||||
|
CCSD(T)= -0.74909890120D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 4.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
||||||
|
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
|
||||||
|
Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
|
||||||
|
Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O O O O
|
||||||
|
Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
|
||||||
|
1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.01378 0.50848 0.00000 0.00000 0.00000
|
||||||
|
3 3S -0.00296 0.57285 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289
|
||||||
|
5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145
|
||||||
|
8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000
|
||||||
|
10 6D 0 -0.00016 -0.00074 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 -0.00029 -0.00129 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
V V V (A1G)--V (EG)--V
|
||||||
|
Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
|
||||||
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 1.57311 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000
|
||||||
|
4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000
|
||||||
|
6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000
|
||||||
|
9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00334 -0.50000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 2.76919 2.83316 2.83316 2.85441
|
||||||
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00029
|
||||||
|
2 2S 0.00000 0.00000 0.00000 -0.00530
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00677
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.50000
|
||||||
|
11 6D+1 1.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 1.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.86602
|
||||||
|
14 6D-2 0.00000 0.00000 1.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 O 1S 1.04748
|
||||||
|
2 2S -0.10301 0.25874
|
||||||
|
3 3S -0.13448 0.29124 0.32816
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.49405
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.49405
|
||||||
|
7 5PX 0.00000 0.19487
|
||||||
|
8 5PY 0.00000 0.00000 0.22929
|
||||||
|
9 5PZ 0.31029 0.00000 0.00000 0.19487
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 O 1S 1.04748
|
||||||
|
2 2S -0.10301 0.25874
|
||||||
|
3 3S -0.13448 0.29124 0.32816
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.22929
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 O 1S 2.09496
|
||||||
|
2 2S -0.04639 0.51747
|
||||||
|
3 3S -0.04944 0.46145 0.65632
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.49405
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.49405
|
||||||
|
7 5PX 0.00000 0.19487
|
||||||
|
8 5PY 0.00000 0.00000 0.45858
|
||||||
|
9 5PZ 0.15554 0.00000 0.00000 0.19487
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 O 1S 1.99913 0.99957 0.99957 0.00000
|
||||||
|
2 2S 0.93253 0.46627 0.46627 0.00000
|
||||||
|
3 3S 1.06833 0.53416 0.53416 0.00000
|
||||||
|
4 4PX 0.64959 0.64959 0.00000 0.64959
|
||||||
|
5 4PY 1.21973 0.60987 0.60987 0.00000
|
||||||
|
6 4PZ 0.64959 0.64959 0.00000 0.64959
|
||||||
|
7 5PX 0.35041 0.35041 0.00000 0.35041
|
||||||
|
8 5PY 0.78027 0.39013 0.39013 0.00000
|
||||||
|
9 5PZ 0.35041 0.35041 0.00000 0.35041
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Condensed to atoms (all electrons):
|
||||||
|
1
|
||||||
|
1 O 8.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 O 2.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 O 0.000000 2.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 O 0.000000 2.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 10.8967
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -4.5041 YY= -5.6483 ZZ= -4.5041
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= 0.3814 YY= -0.7628 ZZ= 0.3814
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||||
|
YYZ= 0.0000 XYZ= 0.0000
|
||||||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||||
|
XXXX= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01
|
||||||
|
Symmetry AG KE= 6.464131927986D+01
|
||||||
|
Symmetry B1G KE= 1.081951124988D-37
|
||||||
|
Symmetry B2G KE=-9.950995787064D-54
|
||||||
|
Symmetry B3G KE= 1.081951124988D-37
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 2.617188198384D+00
|
||||||
|
Symmetry B2U KE= 4.915907530271D+00
|
||||||
|
Symmetry B3U KE= 2.617188198384D+00
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -20.701163 29.225175
|
||||||
|
2 (A1G)--O -1.397942 3.095484
|
||||||
|
3 O -0.690871 2.457954
|
||||||
|
4 O -0.690871 2.617188
|
||||||
|
5 O -0.597451 2.617188
|
||||||
|
6 V 1.067888 3.330893
|
||||||
|
7 V 1.067888 3.330893
|
||||||
|
8 V 1.130644 3.490127
|
||||||
|
9 (A1G)--V 1.328560 3.953355
|
||||||
|
10 (EG)--V 2.769190 4.147500
|
||||||
|
11 (T2G)--V 2.769190 4.147500
|
||||||
|
12 (T2G)--V 2.833163 4.147500
|
||||||
|
13 (T2G)--V 2.833163 4.147500
|
||||||
|
14 (EG)--V 2.854412 4.147474
|
||||||
|
Total kinetic energy from orbitals= 8.002597960367D+01
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 1.956213 -3.912426 1.956213
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000
|
||||||
|
1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000
|
||||||
|
Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVDZ\O1(3)\LOOS\01-Apr-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R
|
||||||
|
evD.01\HF=-74.7875131\MP2=-74.8941061\MP3=-74.9075272\PUHF=-74.7875131
|
||||||
|
\PMP2-0=-74.8941061\MP4SDQ=-74.9088972\CCSD=-74.9091186\CCSD(T)=-74.90
|
||||||
|
98901\RMSD=2.567e-09\PG=OH [O(O1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
When I told the people of Northern Ireland that I was
|
||||||
|
an atheist, a woman in the audience stood up and said,
|
||||||
|
"Yes, but is it the God of the Catholics or the God
|
||||||
|
of the Protestants in whom you don't believe?"
|
||||||
|
-- Quentin Crisp
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
|
||||||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Mon Apr 1 13:41:42 2019.
|
||||||
2453
G09/O2/O_vqz.out
Normal file
2453
G09/O2/O_vqz.out
Normal file
File diff suppressed because it is too large
Load Diff
1249
G09/O2/O_vtz.out
Normal file
1249
G09/O2/O_vtz.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/Be.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Be.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Be
|
||||||
10
G09/Small_core/Atoms/v5z/Be.inp
Normal file
10
G09/Small_core/Atoms/v5z/Be.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Be
|
||||||
|
|
||||||
|
|
||||||
5382
G09/Small_core/Atoms/v5z/Be.out
Normal file
5382
G09/Small_core/Atoms/v5z/Be.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/C.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/C.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
C
|
||||||
10
G09/Small_core/Atoms/v5z/C.inp
Normal file
10
G09/Small_core/Atoms/v5z/C.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
C
|
||||||
|
|
||||||
|
|
||||||
5404
G09/Small_core/Atoms/v5z/C.out
Normal file
5404
G09/Small_core/Atoms/v5z/C.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/Cl.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Cl.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Cl
|
||||||
10
G09/Small_core/Atoms/v5z/Cl.inp
Normal file
10
G09/Small_core/Atoms/v5z/Cl.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Cl
|
||||||
|
|
||||||
|
|
||||||
5714
G09/Small_core/Atoms/v5z/Cl.out
Normal file
5714
G09/Small_core/Atoms/v5z/Cl.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/F.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/F.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
F
|
||||||
10
G09/Small_core/Atoms/v5z/F.inp
Normal file
10
G09/Small_core/Atoms/v5z/F.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
F
|
||||||
|
|
||||||
|
|
||||||
5354
G09/Small_core/Atoms/v5z/F.out
Normal file
5354
G09/Small_core/Atoms/v5z/F.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/H.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/H.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
H
|
||||||
10
G09/Small_core/Atoms/v5z/H.inp
Normal file
10
G09/Small_core/Atoms/v5z/H.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
H
|
||||||
|
|
||||||
|
|
||||||
591
G09/Small_core/Atoms/v5z/H.out
Normal file
591
G09/Small_core/Atoms/v5z/H.out
Normal file
@ -0,0 +1,591 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=H.inp
|
||||||
|
Output=H.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-67572.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 67573.
|
||||||
|
|
||||||
|
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
|
||||||
|
******************************************
|
||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
Will use up to 24 processors via shared memory.
|
||||||
|
-------------------------------------------------------------
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
-------------------------------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=3,11=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=3/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.5
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
H
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 1
|
||||||
|
AtmWgt= 1.0078250
|
||||||
|
NucSpn= 1
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 2.7928460
|
||||||
|
AtZNuc= 1.0000000
|
||||||
|
Leave Link 101 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry H(2)
|
||||||
|
Framework group OH[O(H)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 0.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pV5Z (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom H1 Shell 1 S 4 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4020000000D+03 0.5088104278D-02
|
||||||
|
0.6024000000D+02 0.3948295972D-01
|
||||||
|
0.1373000000D+02 0.2042718854D+00
|
||||||
|
0.3905000000D+01 0.8184370745D+00
|
||||||
|
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1283000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4655000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1811000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7279000000D-01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4516000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1712000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6490000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2460000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2950000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1206000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4930000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2506000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8750000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2358000000D+01 0.1000000000D+01
|
||||||
|
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 14 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
55 basis functions, 73 primitive gaussians, 70 cartesian basis functions
|
||||||
|
1 alpha electrons 0 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 55 RedAO= T EigKep= 4.25D-02 NBF= 14 5 5 5 2 8 8 8
|
||||||
|
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
|
||||||
|
Leave Link 302 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 5.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 0.9
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 7.28D-02 ExpMax= 4.02D+02 ExpMxC= 6.02D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=-0.462711119980148
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G)
|
||||||
|
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
|
||||||
|
(EG) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (A2U) (?A)
|
||||||
|
(?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG)
|
||||||
|
(T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (?A) (?A)
|
||||||
|
(?A) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G)
|
||||||
|
(T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
|
||||||
|
(T1U) (T1U)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 7.4
|
||||||
|
(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=5747604.
|
||||||
|
IVT= 36155 IEndB= 36155 NGot= 13421772800 MDV= 13421422049
|
||||||
|
LenX= 13421422049 LenY= 13421416708
|
||||||
|
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E=-0.495229241301332
|
||||||
|
DIIS: error= 1.96D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin=-0.495229241301332 IErMin= 1 ErrMin= 1.96D-02
|
||||||
|
ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03
|
||||||
|
IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.342 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.342 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=2.41D-03 MaxDP=1.02D-01 OVMax= 1.14D-01
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E=-0.496592521744181 Delta-E= -0.001363280443 Rises=F Damp=T
|
||||||
|
DIIS: error= 6.69D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin=-0.496592521744181 IErMin= 2 ErrMin= 6.69D-03
|
||||||
|
ErrMax= 6.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.45D-03
|
||||||
|
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02
|
||||||
|
Coeff-Com: -0.330D-01 0.103D+01
|
||||||
|
Coeff-En: 0.232D+00 0.768D+00
|
||||||
|
Coeff: -0.153D-01 0.102D+01
|
||||||
|
Gap= 0.319 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.12D-03 MaxDP=6.66D-02 DE=-1.36D-03 OVMax= 6.91D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E=-0.498766841237650 Delta-E= -0.002174319493 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.18D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin=-0.498766841237650 IErMin= 2 ErrMin= 6.69D-03
|
||||||
|
ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 3.21D-04
|
||||||
|
IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01
|
||||||
|
Coeff-Com: -0.428D+00 0.590D+00 0.838D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.452D-01 0.623D-01 0.983D+00
|
||||||
|
Gap= 0.328 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.85D-03 MaxDP=9.35D-02 DE=-2.17D-03 OVMax= 6.40D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E=-0.499919076427818 Delta-E= -0.001152235190 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.55D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin=-0.499919076427818 IErMin= 4 ErrMin= 2.55D-03
|
||||||
|
ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 3.21D-04
|
||||||
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
|
||||||
|
Coeff-Com: -0.203D+00 0.861D-01 0.500D+00 0.617D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.198D+00 0.839D-01 0.487D+00 0.627D+00
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.19D-04 MaxDP=3.63D-02 DE=-1.15D-03 OVMax= 1.48D-02
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E=-0.499989416733971 Delta-E= -0.000070340306 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.68D-04 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499989416733971 IErMin= 5 ErrMin= 4.68D-04
|
||||||
|
ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.06D-05
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03
|
||||||
|
Coeff-Com: 0.506D-02 0.790D-02-0.907D-01-0.488D-01 0.113D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.503D-02 0.786D-02-0.903D-01-0.486D-01 0.113D+01
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.43D-05 MaxDP=4.03D-03 DE=-7.03D-05 OVMax= 3.25D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E=-0.499994516125718 Delta-E= -0.000005099392 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin=-0.499994516125718 IErMin= 6 ErrMin= 3.17D-05
|
||||||
|
ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 2.19D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
|
||||||
|
Coeff: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.60D-07 MaxDP=5.50D-05 DE=-5.10D-06 OVMax= 2.96D-05
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E=-0.499994520029665 Delta-E= -0.000000003904 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.66D-05 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin=-0.499994520029665 IErMin= 7 ErrMin= 2.66D-05
|
||||||
|
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 8.61D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
|
||||||
|
Coeff-Com: 0.174D+01
|
||||||
|
Coeff: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
|
||||||
|
Coeff: 0.174D+01
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.56D-06 MaxDP=2.16D-04 DE=-3.90D-09 OVMax= 1.79D-04
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E=-0.499994535119205 Delta-E= -0.000000015090 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.37D-06 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin=-0.499994535119205 IErMin= 8 ErrMin= 1.37D-06
|
||||||
|
ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 6.48D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
|
||||||
|
Coeff-Com: -0.655D-01 0.107D+01
|
||||||
|
Coeff: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
|
||||||
|
Coeff: -0.655D-01 0.107D+01
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.34D-07 MaxDP=1.05D-05 DE=-1.51D-08 OVMax= 9.80D-06
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E=-0.499994535158892 Delta-E= -0.000000000040 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.56D-08 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin=-0.499994535158892 IErMin= 9 ErrMin= 2.56D-08
|
||||||
|
ErrMax= 2.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.72D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.702D-09 0.469D-10 0.104D-07-0.831D-08-0.423D-06 0.344D-04
|
||||||
|
Coeff-Com: 0.721D-03 0.394D-02 0.995D+00
|
||||||
|
Coeff: -0.702D-09 0.469D-10 0.104D-07-0.831D-08-0.423D-06 0.344D-04
|
||||||
|
Coeff: 0.721D-03 0.394D-02 0.995D+00
|
||||||
|
Gap= 0.318 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.51D-09 MaxDP=2.10D-07 DE=-3.97D-11 OVMax= 1.81D-07
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -0.499994535159 A.U. after 9 cycles
|
||||||
|
NFock= 9 Conv=0.45D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 4.999963207042D-01 PE=-9.999908558631D-01 EE= 0.000000000000D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Mon Apr 1 15:29:10 2019, MaxMem= 13421772800 cpu: 48.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
Range of M.O.s used for correlation: 1 55
|
||||||
|
NBasis= 55 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||||
|
NROrb= 55 NOA= 1 NOB= 0 NVA= 54 NVB= 55
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.3736970409D-21
|
||||||
|
Leave Link 801 at Mon Apr 1 15:29:11 2019, MaxMem= 13421772800 cpu: 23.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 1 LenV= 13421447400
|
||||||
|
LASXX= 10447 LTotXX= 10447 LenRXX= 10447
|
||||||
|
LTotAB= 11423 MaxLAS= 136675 LenRXY= 136675
|
||||||
|
NonZer= 150535 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 868018
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 24
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.3736970409D-21 EUMP2 = -0.49999453515889D+00
|
||||||
|
Leave Link 804 at Mon Apr 1 15:29:11 2019, MaxMem= 13421772800 cpu: 7.7
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 13421772800.
|
||||||
|
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=5706150.
|
||||||
|
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139831079286688
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6356992 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4428740 4390912 5308416 4128768 4915200 4129208
|
||||||
|
End 4456448 4420639 6356992 4129208 4915461 4139215
|
||||||
|
End1 4456448 4420639 6356992 4129208 4915461 4139215
|
||||||
|
Wr Pntr 4428740 4390912 5308416 4128768 4915200 4139215
|
||||||
|
Rd Pntr 4429207 4390912 5308416 4129208 4915461 4139215
|
||||||
|
Length 27708 29727 1048576 440 261 10007
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4915461 3997696 4194304 4063232 4128768 4915200
|
||||||
|
End 4926623 3997750 4194358 4063286 4139215 5051875
|
||||||
|
End1 4926623 4063232 4259840 4128768 4194304 5111808
|
||||||
|
Wr Pntr 4915461 3997696 4194358 4063232 4128768 4915200
|
||||||
|
Rd Pntr 4926623 3997750 4194358 4063232 4128768 4915200
|
||||||
|
Length 11162 54 54 54 10447 136675
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725083 983044 1048598 2621470 2819588
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4187 4 22 30 1540
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2758672 2691596 3014711 2953740 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 6160 4620 55 4620 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145838 3080302 3345361 3410897 3474948 3540484
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 110 110 3025 3025 1540 1540
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3737092 3212804 3802628 3868164 3935185 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448
|
||||||
|
Length 1540 1540 1540 1540 3025 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587630 4659106 4721617 1376294 1245203 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587630 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 110 6050 3025 38 19 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
End 1441793 1185754 3604535 3670071 2163408 4325378
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Length 1 6106 55 55 720 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4427200 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4428740 2097204 1310728 1770472 1836080 2031781
|
||||||
|
End1 4428740 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4427200 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4427200 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 1540 52 8 1000 1072 165
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5242880 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5243950 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5308416 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4420639 1703936 1114112
|
||||||
|
End 3276910 4522094 2293957 4427200 1704229 1114153
|
||||||
|
End1 3342336 4587520 2359296 4427200 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4427200 1703936 1114112
|
||||||
|
Length 110 110 197 6561 293 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2886609 4784238 2359355 1572870 4849677 4265890
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849677 4259840
|
||||||
|
Length 3025 110 59 6 13 6050
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 5111808
|
||||||
|
End 327700 196808 262236 131272 954472 5111879
|
||||||
|
End1 393216 262144 327680 196608 983040 5177344
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 5111808
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 5111808
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5177344
|
||||||
|
End 5177398
|
||||||
|
End1 5242880
|
||||||
|
Wr Pntr 5177398
|
||||||
|
Rd Pntr 5177398
|
||||||
|
Length 54
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 75517 65536 65766 72437 73977 65876
|
||||||
|
End 131072 65566 65876 73977 75517 72437
|
||||||
|
End1 131072 65566 65876 73977 75517 72437
|
||||||
|
Wr Pntr 75517 65536 65766 72437 73977 65876
|
||||||
|
Rd Pntr 75517 65536 65766 72437 73977 65876
|
||||||
|
Length 55555 30 110 1540 1540 6561
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
||||||
2
G09/Small_core/Atoms/v5z/Li.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Li.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Li
|
||||||
10
G09/Small_core/Atoms/v5z/Li.inp
Normal file
10
G09/Small_core/Atoms/v5z/Li.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Li
|
||||||
|
|
||||||
|
|
||||||
5322
G09/Small_core/Atoms/v5z/Li.out
Normal file
5322
G09/Small_core/Atoms/v5z/Li.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/Mg.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Mg.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Mg
|
||||||
10
G09/Small_core/Atoms/v5z/Mg.inp
Normal file
10
G09/Small_core/Atoms/v5z/Mg.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Mg
|
||||||
|
|
||||||
|
|
||||||
5691
G09/Small_core/Atoms/v5z/Mg.out
Normal file
5691
G09/Small_core/Atoms/v5z/Mg.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/N.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/N.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
N
|
||||||
10
G09/Small_core/Atoms/v5z/N.inp
Normal file
10
G09/Small_core/Atoms/v5z/N.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
N
|
||||||
|
|
||||||
|
|
||||||
5336
G09/Small_core/Atoms/v5z/N.out
Normal file
5336
G09/Small_core/Atoms/v5z/N.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/Na.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Na.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Na
|
||||||
10
G09/Small_core/Atoms/v5z/Na.inp
Normal file
10
G09/Small_core/Atoms/v5z/Na.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Na
|
||||||
|
|
||||||
|
|
||||||
5702
G09/Small_core/Atoms/v5z/Na.out
Normal file
5702
G09/Small_core/Atoms/v5z/Na.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/O.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/O.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
O
|
||||||
10
G09/Small_core/Atoms/v5z/O.inp
Normal file
10
G09/Small_core/Atoms/v5z/O.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
O
|
||||||
|
|
||||||
|
|
||||||
5354
G09/Small_core/Atoms/v5z/O.out
Normal file
5354
G09/Small_core/Atoms/v5z/O.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/P.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/P.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
P
|
||||||
10
G09/Small_core/Atoms/v5z/P.inp
Normal file
10
G09/Small_core/Atoms/v5z/P.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
P
|
||||||
|
|
||||||
|
|
||||||
5727
G09/Small_core/Atoms/v5z/P.out
Normal file
5727
G09/Small_core/Atoms/v5z/P.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/S.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/S.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
S
|
||||||
10
G09/Small_core/Atoms/v5z/S.inp
Normal file
10
G09/Small_core/Atoms/v5z/S.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
S
|
||||||
|
|
||||||
|
|
||||||
5727
G09/Small_core/Atoms/v5z/S.out
Normal file
5727
G09/Small_core/Atoms/v5z/S.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/Si.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Si.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
Si
|
||||||
10
G09/Small_core/Atoms/v5z/Si.inp
Normal file
10
G09/Small_core/Atoms/v5z/Si.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
Si
|
||||||
|
|
||||||
|
|
||||||
5741
G09/Small_core/Atoms/v5z/Si.out
Normal file
5741
G09/Small_core/Atoms/v5z/Si.out
Normal file
File diff suppressed because it is too large
Load Diff
6
G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template
Normal file
6
G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template
Normal file
@ -0,0 +1,6 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
8
G09/Small_core/Atoms/v5z/create_ezfio.sh
Executable file
8
G09/Small_core/Atoms/v5z/create_ezfio.sh
Executable file
@ -0,0 +1,8 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
for OUT in $( ls *.out ); do
|
||||||
|
MOL=${OUT%.*}
|
||||||
|
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
|
||||||
|
done
|
||||||
|
|
||||||
|
|
||||||
19
G09/Small_core/Atoms/v5z/create_input.sh
Executable file
19
G09/Small_core/Atoms/v5z/create_input.sh
Executable file
@ -0,0 +1,19 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
if [ $# != 1 ]
|
||||||
|
then
|
||||||
|
echo "Please provide template file"
|
||||||
|
fi
|
||||||
|
|
||||||
|
if [ $# = 1 ]
|
||||||
|
then
|
||||||
|
|
||||||
|
for XYZ in $( ls *.g09_zmat ); do
|
||||||
|
MOL=${XYZ%.*}
|
||||||
|
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
|
||||||
|
echo >> ${MOL}.inp
|
||||||
|
echo >> ${MOL}.inp
|
||||||
|
done
|
||||||
|
|
||||||
|
fi
|
||||||
|
|
||||||
15
G09/Small_core/Atoms/v5z/list_atoms
Normal file
15
G09/Small_core/Atoms/v5z/list_atoms
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
list_atom="
|
||||||
|
Be
|
||||||
|
Cl
|
||||||
|
C
|
||||||
|
F
|
||||||
|
H
|
||||||
|
Li
|
||||||
|
Mg
|
||||||
|
Na
|
||||||
|
N
|
||||||
|
O
|
||||||
|
P
|
||||||
|
Si
|
||||||
|
S
|
||||||
|
"
|
||||||
10
G09/Small_core/Atoms/v5z/run_g09.sh
Executable file
10
G09/Small_core/Atoms/v5z/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
#SBATCH -p xeonv3 -c 24 -n 1 -N 1
|
||||||
|
|
||||||
|
module load g09/d01
|
||||||
|
|
||||||
|
for INP in $( ls *.inp ); do
|
||||||
|
MOL=${INP%.*}
|
||||||
|
g09 ${MOL}.inp ${MOL}.out
|
||||||
|
done
|
||||||
|
|
||||||
8
G09/Small_core/Atoms/v5z/slurm-42184.out
Normal file
8
G09/Small_core/Atoms/v5z/slurm-42184.out
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 000000000000ac9f, rsp 00007ffd7d23cd68, rbp 00007ffd7d23cd90
|
||||||
|
rsi 000000000000000b, rdi 000000000000ac9f, r8 00007f3ab83e9740
|
||||||
|
r9 0000000000000000, r10 00007ffd7d23c7e0, r11 0000000000000202
|
||||||
|
r12 00007ffd7d23d290, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f3aa7729570
|
||||||
|
--- traceback not available
|
||||||
8
G09/Small_core/Atoms/v5z/slurm-42474.out
Normal file
8
G09/Small_core/Atoms/v5z/slurm-42474.out
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 00000000000107f5, rsp 00007ffd608eb188, rbp 00007ffd608eb1b0
|
||||||
|
rsi 000000000000000b, rdi 00000000000107f5, r8 00007f45f678d740
|
||||||
|
r9 0000000000000000, r10 00007ffd608eabe0, r11 0000000000000206
|
||||||
|
r12 00007ffd608eb6b0, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f2cf5cf37a0
|
||||||
|
--- traceback not available
|
||||||
11
G09/Small_core/Molecules/v5z/BeH.inp
Normal file
11
G09/Small_core/Molecules/v5z/BeH.inp
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Be
|
||||||
|
H,1,RBEH
|
||||||
|
|
||||||
|
RBEH=1.34380733
|
||||||
12295
G09/Small_core/Molecules/v5z/BeH.out
Normal file
12295
G09/Small_core/Molecules/v5z/BeH.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Small_core/Molecules/v5z/BeH.xyz
Normal file
5
G09/Small_core/Molecules/v5z/BeH.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,2
|
||||||
|
Be
|
||||||
|
H,1,RBEH
|
||||||
|
|
||||||
|
RBEH=1.34380733
|
||||||
11
G09/Small_core/Molecules/v5z/Li2.inp
Normal file
11
G09/Small_core/Molecules/v5z/Li2.inp
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Li
|
||||||
|
Li,1,R
|
||||||
|
|
||||||
|
R=2.72127987
|
||||||
18390
G09/Small_core/Molecules/v5z/Li2.out
Normal file
18390
G09/Small_core/Molecules/v5z/Li2.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Small_core/Molecules/v5z/Li2.xyz
Normal file
5
G09/Small_core/Molecules/v5z/Li2.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
Li
|
||||||
|
Li,1,R
|
||||||
|
|
||||||
|
R=2.72127987
|
||||||
11
G09/Small_core/Molecules/v5z/LiH.inp
Normal file
11
G09/Small_core/Molecules/v5z/LiH.inp
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Li
|
||||||
|
H,1,R
|
||||||
|
|
||||||
|
R=1.61452972
|
||||||
12251
G09/Small_core/Molecules/v5z/LiH.out
Normal file
12251
G09/Small_core/Molecules/v5z/LiH.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Small_core/Molecules/v5z/LiH.xyz
Normal file
5
G09/Small_core/Molecules/v5z/LiH.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
Li
|
||||||
|
H,1,R
|
||||||
|
|
||||||
|
R=1.61452972
|
||||||
11
G09/Small_core/Molecules/v5z/Na2.inp
Normal file
11
G09/Small_core/Molecules/v5z/Na2.inp
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Na
|
||||||
|
Na,1,R
|
||||||
|
|
||||||
|
R=3.0149584
|
||||||
19875
G09/Small_core/Molecules/v5z/Na2.out
Normal file
19875
G09/Small_core/Molecules/v5z/Na2.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Small_core/Molecules/v5z/Na2.xyz
Normal file
5
G09/Small_core/Molecules/v5z/Na2.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,1
|
||||||
|
Na
|
||||||
|
Na,1,R
|
||||||
|
|
||||||
|
R=3.0149584
|
||||||
6
G09/Small_core/Molecules/v5z/ccsdt_sc_v5z.template
Normal file
6
G09/Small_core/Molecules/v5z/ccsdt_sc_v5z.template
Normal file
@ -0,0 +1,6 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
8
G09/Small_core/Molecules/v5z/create_ezfio.sh
Executable file
8
G09/Small_core/Molecules/v5z/create_ezfio.sh
Executable file
@ -0,0 +1,8 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
for OUT in $( ls *.out ); do
|
||||||
|
MOL=${OUT%.*}
|
||||||
|
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
|
||||||
|
done
|
||||||
|
|
||||||
|
|
||||||
17
G09/Small_core/Molecules/v5z/create_input.sh
Executable file
17
G09/Small_core/Molecules/v5z/create_input.sh
Executable file
@ -0,0 +1,17 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
if [ $# != 1 ]
|
||||||
|
then
|
||||||
|
echo "Please provide template file"
|
||||||
|
fi
|
||||||
|
|
||||||
|
if [ $# = 1 ]
|
||||||
|
then
|
||||||
|
|
||||||
|
for XYZ in $( ls *.xyz ); do
|
||||||
|
MOL=${XYZ%.*}
|
||||||
|
cat $1 ${MOL}.xyz > ${MOL}.inp
|
||||||
|
done
|
||||||
|
|
||||||
|
fi
|
||||||
|
|
||||||
10
G09/Small_core/Molecules/v5z/run_g09.sh
Executable file
10
G09/Small_core/Molecules/v5z/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
#SBATCH -p xeonv3 -c 24 -n 1 -N 1
|
||||||
|
|
||||||
|
module load g09/d01
|
||||||
|
|
||||||
|
for INP in $( ls *.inp ); do
|
||||||
|
MOL=${INP%.*}
|
||||||
|
g09 ${MOL}.inp ${MOL}.out
|
||||||
|
done
|
||||||
|
|
||||||
0
G09/Small_core/Molecules/v5z/slurm-42503.out
Normal file
0
G09/Small_core/Molecules/v5z/slurm-42503.out
Normal file
9
G09/Small_core/Molecules/vqz/BeH.inp
Normal file
9
G09/Small_core/Molecules/vqz/BeH.inp
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Be
|
||||||
|
H,1,RBEH
|
||||||
|
|
||||||
|
RBEH=1.34380733
|
||||||
4787
G09/Small_core/Molecules/vqz/BeH.out
Normal file
4787
G09/Small_core/Molecules/vqz/BeH.out
Normal file
File diff suppressed because it is too large
Load Diff
5
G09/Small_core/Molecules/vqz/BeH.xyz
Normal file
5
G09/Small_core/Molecules/vqz/BeH.xyz
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
0,2
|
||||||
|
Be
|
||||||
|
H,1,RBEH
|
||||||
|
|
||||||
|
RBEH=1.34380733
|
||||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user