594 lines
33 KiB
Plaintext
594 lines
33 KiB
Plaintext
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/42960/Gau-10115.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10116.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
3-Apr-2019
|
|
******************************************
|
|
-----------------------------------------
|
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
|
-----------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,7=10,11=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 Wed Apr 3 23:28:26 2019, MaxMem= 0 cpu: 0.1
|
|
(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 Wed Apr 3 23:28:26 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 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 Wed Apr 3 23:28:26 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 3 primitive shells out of 25 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
|
0.1469000000D+04 0.7665304626D-03
|
|
0.2205000000D+03 0.5896079782D-02
|
|
0.5026000000D+02 0.2969223791D-01
|
|
0.1424000000D+02 0.1092653906D+00
|
|
0.4581000000D+01 0.2830626900D+00
|
|
0.1580000000D+01 0.4538602439D+00
|
|
0.5640000000D+00 0.2765436939D+00
|
|
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
|
0.5026000000D+02 -0.7695385461D-04
|
|
0.1424000000D+02 -0.1087444359D-02
|
|
0.4581000000D+01 -0.8649382003D-02
|
|
0.1580000000D+01 -0.4703338032D-01
|
|
0.5640000000D+00 -0.1754143293D+00
|
|
0.7345000000D-01 0.1083711467D+01
|
|
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
|
0.2805000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
|
0.8634540000D-02 0.1000000000D+01
|
|
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
|
0.1534000000D+01 0.3800398103D-01
|
|
0.2749000000D+00 0.2320321186D+00
|
|
0.7362000000D-01 0.8346314085D+00
|
|
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
|
0.2403000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
|
0.5627360000D-02 0.1000000000D+01
|
|
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
|
0.1239000000D+00 0.1000000000D+01
|
|
Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
|
|
0.7236143000D-01 0.1000000000D+01
|
|
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 8 symmetry adapted basis functions of AG symmetry.
|
|
There are 2 symmetry adapted basis functions of B1G symmetry.
|
|
There are 2 symmetry adapted basis functions of B2G symmetry.
|
|
There are 2 symmetry adapted basis functions of B3G symmetry.
|
|
There are 0 symmetry adapted basis functions of AU symmetry.
|
|
There are 3 symmetry adapted basis functions of B1U symmetry.
|
|
There are 3 symmetry adapted basis functions of B2U symmetry.
|
|
There are 3 symmetry adapted basis functions of B3U symmetry.
|
|
23 basis functions, 42 primitive gaussians, 25 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 Wed Apr 3 23:28:26 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= 23 RedAO= T EigKep= 1.56D-01 NBF= 8 2 2 2 0 3 3 3
|
|
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3
|
|
Leave Link 302 at Wed Apr 3 23:28:27 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Wed Apr 3 23:28:27 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+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= -7.38585292400504
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1G) (A1G)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U)
|
|
(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
|
(T2G) (T2G) (T2G) (EG) (EG)
|
|
The electronic state of the initial guess is 2-A1G.
|
|
Leave Link 401 at Wed Apr 3 23:28:27 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=890683.
|
|
IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322
|
|
LenX= 33519322 LenY= 33518256
|
|
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= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -7.43130171150197
|
|
DIIS: error= 9.92D-03 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -7.43130171150197 IErMin= 1 ErrMin= 9.92D-03
|
|
ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-04 BMatP= 7.36D-04
|
|
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.083 Goal= None Shift= 0.000
|
|
GapD= 0.083 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=2.70D-03 MaxDP=3.51D-02 OVMax= 1.92D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -7.43181537431269 Delta-E= -0.000513662811 Rises=F Damp=T
|
|
DIIS: error= 5.29D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -7.43181537431269 IErMin= 2 ErrMin= 5.29D-03
|
|
ErrMax= 5.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 7.36D-04
|
|
IDIUse=3 WtCom= 9.47D-01 WtEn= 5.29D-02
|
|
Coeff-Com: -0.110D+01 0.210D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.104D+01 0.204D+01
|
|
Gap= 0.064 Goal= None Shift= 0.000
|
|
RMSDP=1.97D-03 MaxDP=2.91D-02 DE=-5.14D-04 OVMax= 2.66D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -7.43234497542430 Delta-E= -0.000529601112 Rises=F Damp=F
|
|
DIIS: error= 1.47D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -7.43234497542430 IErMin= 3 ErrMin= 1.47D-03
|
|
ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.08D-04
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
|
|
Coeff-Com: -0.602D+00 0.111D+01 0.495D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.593D+00 0.109D+01 0.503D+00
|
|
Gap= 0.065 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-03 MaxDP=1.40D-02 DE=-5.30D-04 OVMax= 1.76D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -7.43241373399447 Delta-E= -0.000068758570 Rises=F Damp=F
|
|
DIIS: error= 5.00D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -7.43241373399447 IErMin= 4 ErrMin= 5.00D-04
|
|
ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.04D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03
|
|
Coeff-Com: -0.433D+00 0.793D+00 0.173D+00 0.467D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.431D+00 0.789D+00 0.173D+00 0.469D+00
|
|
Gap= 0.065 Goal= None Shift= 0.000
|
|
RMSDP=1.94D-04 MaxDP=4.58D-03 DE=-6.88D-05 OVMax= 1.68D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -7.43241777681040 Delta-E= -0.000004042816 Rises=F Damp=F
|
|
DIIS: error= 4.29D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -7.43241777681040 IErMin= 5 ErrMin= 4.29D-04
|
|
ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.95D-06
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03
|
|
Coeff-Com: 0.875D-01-0.153D+00-0.374D+00-0.220D+01 0.364D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.871D-01-0.153D+00-0.373D+00-0.219D+01 0.363D+01
|
|
Gap= 0.064 Goal= None Shift= 0.000
|
|
RMSDP=4.65D-04 MaxDP=1.11D-02 DE=-4.04D-06 OVMax= 8.60D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -7.43242474949775 Delta-E= -0.000006972687 Rises=F Damp=F
|
|
DIIS: error= 9.24D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -7.43242474949775 IErMin= 6 ErrMin= 9.24D-05
|
|
ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 1.13D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.416D-03-0.170D-03-0.329D-01-0.256D+00 0.568D+00 0.721D+00
|
|
Coeff: 0.416D-03-0.170D-03-0.329D-01-0.256D+00 0.568D+00 0.721D+00
|
|
Gap= 0.064 Goal= None Shift= 0.000
|
|
RMSDP=7.83D-05 MaxDP=1.83D-03 DE=-6.97D-06 OVMax= 1.51D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -7.43242507234264 Delta-E= -0.000000322845 Rises=F Damp=F
|
|
DIIS: error= 4.64D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -7.43242507234264 IErMin= 7 ErrMin= 4.64D-07
|
|
ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-13 BMatP= 4.78D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.374D-03 0.659D-03 0.158D-02 0.911D-02-0.224D-01-0.389D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: -0.374D-03 0.659D-03 0.158D-02 0.911D-02-0.224D-01-0.389D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.064 Goal= None Shift= 0.000
|
|
RMSDP=6.72D-07 MaxDP=1.10D-05 DE=-3.23D-07 OVMax= 1.38D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -7.43242507234508 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.72D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.43242507234508 IErMin= 8 ErrMin= 3.72D-07
|
|
ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 9.63D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-4.56D-26
|
|
Inversion failed. Reducing to 7 matrices.
|
|
Coeff-Com: -0.475D-06 0.165D-04 0.122D-03-0.420D-03 0.345D-02-0.495D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: -0.475D-06 0.165D-04 0.122D-03-0.420D-03 0.345D-02-0.495D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.064 Goal= None Shift= 0.000
|
|
RMSDP=3.27D-07 MaxDP=7.81D-06 DE=-2.44D-12 OVMax= 6.13D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -7.43242507235048 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 2.49D-10 at cycle 9 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.43242507235048 IErMin= 8 ErrMin= 2.49D-10
|
|
ErrMax= 2.49D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-19 BMatP= 8.18D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 2.58D-29
|
|
Inversion failed. Reducing to 7 matrices.
|
|
Coeff-Com: -0.244D-07-0.186D-06 0.439D-05-0.965D-04 0.208D-02-0.260D-01
|
|
Coeff-Com: 0.102D+01
|
|
Coeff: -0.244D-07-0.186D-06 0.439D-05-0.965D-04 0.208D-02-0.260D-01
|
|
Coeff: 0.102D+01
|
|
Gap= 0.064 Goal= None Shift= 0.000
|
|
RMSDP=3.14D-10 MaxDP=7.44D-09 DE=-5.39D-12 OVMax= 2.23D-09
|
|
|
|
SCF Done: E(ROHF) = -7.43242507235 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.31D-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= 7.432261886774D+00 PE=-1.714545796158D+01 EE= 2.280771002458D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Wed Apr 3 23:28:27 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+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 3.60D-04
|
|
Largest core mixing into a valence orbital is 2.47D-04
|
|
Range of M.O.s used for correlation: 2 23
|
|
NBasis= 23 NAE= 2 NBE= 1 NFC= 1 NFV= 0
|
|
NROrb= 22 NOA= 1 NOB= 0 NVA= 21 NVB= 22
|
|
*** There is no correlation energy for this system ***
|
|
Singles contribution to E2= -0.3754846316D-11
|
|
Leave Link 801 at Wed Apr 3 23:28:28 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 1 LenV= 33380341
|
|
LASXX= 657 LTotXX= 657 LenRXX= 657
|
|
LTotAB= 844 MaxLAS= 7150 LenRXY= 7150
|
|
NonZer= 8008 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 728703
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
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 = -0.3754846316D-11 EUMP2 = -0.74324250723542D+01
|
|
Leave Link 804 at Wed Apr 3 23:28:28 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=862803.
|
|
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= 276 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= 140020485261016
|
|
|
|
|
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
|
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
|
|
|
Number 0 0 0 5 7 15
|
|
Base 4345242 4325376 5177344 4194304 4128768 4194379
|
|
End 4390912 4343535 6160384 4194379 4128823 4194961
|
|
End1 4390912 4343535 6160384 4194379 4128823 4194961
|
|
Wr Pntr 4345242 4325376 5177344 4194304 4128768 4194961
|
|
Rd Pntr 4345330 4325376 5177344 4194379 4128823 4194961
|
|
Length 45670 18159 983040 75 55 582
|
|
|
|
Number 16 25 30 110 201 203
|
|
Base 4128823 3997696 4915200 4063232 4194304 4128768
|
|
End 4129612 3997717 4915221 4063253 4194961 4135918
|
|
End1 4129612 4063232 4980736 4128768 4259840 4194304
|
|
Wr Pntr 4128823 3997696 4915221 4063232 4194304 4128768
|
|
Rd Pntr 4129612 3997717 4915221 4063232 4194304 4128768
|
|
Length 789 21 21 21 657 7150
|
|
|
|
Number 501 502 503 507 508 514
|
|
Base 458752 720896 983040 1048576 2621440 2818048
|
|
End 459752 725035 983044 1048598 2621470 2818324
|
|
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 4139 4 22 30 276
|
|
|
|
Number 515 516 517 518 520 521
|
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
|
End 2753616 2687804 3014679 2949948 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 1104 828 23 828 10 35
|
|
|
|
Number 522 523 524 526 528 530
|
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
|
End 3145774 3080238 3342865 3408401 3473684 3539220
|
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
|
Rd Pntr 3145774 3080192 3342336 3407872 3473408 3538944
|
|
Length 46 46 529 529 276 276
|
|
|
|
Number 532 534 536 538 540 545
|
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
|
End 3735828 3211540 3801364 3866900 3932689 4456476
|
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
|
Rd Pntr 3735552 3211264 3801364 3866900 3932160 4456448
|
|
Length 276 276 276 276 529 28
|
|
|
|
Number 547 548 549 551 552 559
|
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
|
End 4587566 4654068 4719076 1376294 1245205 1900546
|
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
|
Rd Pntr 4587564 4653056 4718592 1376256 1245184 1900544
|
|
Length 46 1012 484 38 21 2
|
|
|
|
Number 561 562 563 564 565 569
|
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
|
End 1441793 1185754 3604503 3670039 2163120 4390914
|
|
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
|
Length 1 6106 23 23 432 2
|
|
|
|
Number 571 577 579 580 581 582
|
|
Base 4344966 2097152 1310720 1769472 1835008 2031616
|
|
End 4345242 2097204 1310728 1769856 1835464 2031685
|
|
End1 4345242 2162688 1376256 1835008 1900544 2097152
|
|
Wr Pntr 4344966 2097152 1310720 1769472 1835008 2031616
|
|
Rd Pntr 4344966 2097152 1310720 1769472 1835008 2031616
|
|
Length 276 52 8 384 456 69
|
|
|
|
Number 583 584 598 600 603 605
|
|
Base 1966080 2228224 786432 5111808 2490368 2555904
|
|
End 1966082 2228230 786434 5112878 2490369 2555905
|
|
End1 2031616 2293760 851968 5177344 2555904 2621440
|
|
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
|
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
|
Length 2 6 2 1070 1 1
|
|
|
|
Number 606 607 619 634 670 674
|
|
Base 3276800 4521984 2293760 4343535 1703936 1114112
|
|
End 3276846 4522028 2293957 4344966 1704155 1114153
|
|
End1 3342336 4587520 2359296 4344966 1769472 1179648
|
|
Wr Pntr 3276800 4521984 2293760 4343535 1703936 1114112
|
|
Rd Pntr 3276800 4521984 2293760 4344966 1703936 1114112
|
|
Length 46 44 197 1431 219 41
|
|
|
|
Number 685 694 695 698 752 760
|
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
|
End 2884113 4784172 2359355 1572870 4849670 4260898
|
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
|
Rd Pntr 2883584 4784128 2359296 1572864 4849670 4259840
|
|
Length 529 44 59 6 6 1058
|
|
|
|
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 4980736
|
|
End 327700 196808 262236 131272 954472 4980807
|
|
End1 393216 262144 327680 196608 983040 5046272
|
|
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
|
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
|
Length 20 200 92 200 102504 71
|
|
|
|
Number 2999
|
|
Base 5046272
|
|
End 5046293
|
|
End1 5111808
|
|
Wr Pntr 5046293
|
|
Rd Pntr 5046293
|
|
Length 21
|
|
|
|
|
|
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 67795 65536 65766 67243 67519 65812
|
|
End 131072 65566 65812 67519 67795 67243
|
|
End1 131072 65566 65812 67519 67795 67243
|
|
Wr Pntr 67795 65536 65766 67243 67519 65812
|
|
Rd Pntr 67795 65536 65766 67243 67519 65812
|
|
Length 63277 30 46 276 276 1431
|
|
|
|
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.
|