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This commit is contained in:
Pierre-Francois Loos 2019-04-01 22:35:49 +02:00
parent dacf1b8d7e
commit 0df01ae137
24 changed files with 154583 additions and 21811 deletions
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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.

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G09/Small_core/Atoms/v5z/Cl.out
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6923
G09/Small_core/Atoms/v5z/F.out
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469
G09/Small_core/Atoms/v5z/H.out
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@ -2,8 +2,8 @@
Input=H.inp Input=H.inp
Output=H.out Output=H.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44190.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" /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= 44191. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 67573.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved. Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,24 @@
****************************************** ******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
29-Mar-2019 1-Apr-2019
****************************************** ******************************************
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
------------------------------------------------------------- -------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
------------------------------------------------------------- -------------------------------------------------------------
1/38=1/1; 1/38=1/1;
2/12=2,17=6,18=5,40=1/2; 2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1; 4//1;
5/5=2,38=5/2; 5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4; 8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13; 9/5=7,14=2/13;
6/7=3/1; 6/7=3/1;
99/5=1,9=1/99; 99/5=1,9=1/99;
Leave Link 1 at Fri Mar 29 13:52:36 2019, MaxMem= 0 cpu: 0.0 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-- --
G2 G2
@ -113,7 +116,7 @@
NQMom= 0.0000000 NQMom= 0.0000000
NMagM= 2.7928460 NMagM= 2.7928460
AtZNuc= 1.0000000 AtZNuc= 1.0000000
Leave Link 101 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation: Input orientation:
--------------------------------------------------------------------- ---------------------------------------------------------------------
@ -135,50 +138,61 @@
--------------------------------------------------------------------- ---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000 1 1 0 0.000000 0.000000 0.000000
--------------------------------------------------------------------- ---------------------------------------------------------------------
Leave Link 202 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F) Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
AO basis set (Overlap normalization): AO basis set (Overlap normalization):
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 Atom H1 Shell 1 S 4 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.8264000000D+02 0.2295075779D-01 0.4020000000D+03 0.5088104278D-02
0.1241000000D+02 0.1755401181D+00 0.6024000000D+02 0.3948295972D-01
0.2824000000D+01 0.8647035510D+00 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 Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.7977000000D+00 0.1000000000D+01 0.1283000000D+01 0.1000000000D+01
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2581000000D+00 0.1000000000D+01 0.4655000000D+00 0.1000000000D+01
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.8989000000D-01 0.1000000000D+01 0.1811000000D+00 0.1000000000D+01
Atom H1 Shell 5 P 1 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.2292000000D+01 0.1000000000D+01 0.7279000000D-01 0.1000000000D+01
Atom H1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.8380000000D+00 0.1000000000D+01 0.4516000000D+01 0.1000000000D+01
Atom H1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.2920000000D+00 0.1000000000D+01 0.1712000000D+01 0.1000000000D+01
Atom H1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.2062000000D+01 0.1000000000D+01 0.6490000000D+00 0.1000000000D+01
Atom H1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.6620000000D+00 0.1000000000D+01 0.2460000000D+00 0.1000000000D+01
Atom H1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.1397000000D+01 0.1000000000D+01 0.2950000000D+01 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry. Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
There are 2 symmetry adapted cartesian basis functions of B1G symmetry. 0.1206000000D+01 0.1000000000D+01
There are 2 symmetry adapted cartesian basis functions of B2G symmetry. Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
There are 2 symmetry adapted cartesian basis functions of B3G symmetry. 0.4930000000D+00 0.1000000000D+01
There are 1 symmetry adapted cartesian basis functions of AU symmetry. Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
There are 6 symmetry adapted cartesian basis functions of B1U symmetry. 0.2506000000D+01 0.1000000000D+01
There are 6 symmetry adapted cartesian basis functions of B2U symmetry. Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
There are 6 symmetry adapted cartesian basis functions of B3U symmetry. 0.8750000000D+00 0.1000000000D+01
There are 8 symmetry adapted basis functions of AG symmetry. Atom H1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
There are 2 symmetry adapted basis functions of B1G symmetry. 0.2358000000D+01 0.1000000000D+01
There are 2 symmetry adapted basis functions of B2G symmetry. There are 20 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
30 basis functions, 37 primitive gaussians, 35 cartesian basis functions 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 1 alpha electrons 0 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees. nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
@ -188,19 +202,19 @@
Integral buffers will be 131072 words long. Integral buffers will be 131072 words long.
Raffenetti 2 integral format. Raffenetti 2 integral format.
Two-electron integral symmetry is turned on. Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.1 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM. One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 1.32D-01 NBF= 8 2 2 2 1 5 5 5 NBasis= 55 RedAO= T EigKep= 4.25D-02 NBF= 14 5 5 5 2 8 8 8
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
Leave Link 302 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.1 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 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. 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 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 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
@ -209,23 +223,26 @@
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou. Petite list used in FoFCou.
Harris En=-0.462514463259709 Harris En=-0.462711119980148
JPrj=0 DoOrth=F DoCkMO=F. JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries: Initial guess orbital symmetries:
Occupied (A1G) Occupied (A1G)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
(T2G) (EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (A2U) (?A)
(?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG)
(T2G) (T2G) (T2G) (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. The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.2 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF: Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040. Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically. Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2079030. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5747604.
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 IVT= 36155 IEndB= 36155 NGot= 13421772800 MDV= 13421422049
LenX= 33498006 LenY= 33496340 LenX= 13421422049 LenY= 13421416708
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06. Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06. Requested convergence on energy=1.00D-06.
@ -233,87 +250,129 @@
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou. Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1: Cycle 1 Pass 1 IDiag 1:
E=-0.495455813292184 E=-0.495229241301332
DIIS: error= 1.98D-02 at cycle 1 NSaved= 1. DIIS: error= 1.96D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.495455813292184 IErMin= 1 ErrMin= 1.98D-02 NSaved= 1 IEnMin= 1 EnMin=-0.495229241301332 IErMin= 1 ErrMin= 1.96D-02
ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03 ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03
IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01
Coeff-Com: 0.100D+01 Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01 Coeff-En: 0.100D+01
Coeff: 0.100D+01 Coeff: 0.100D+01
Gap= 0.434 Goal= None Shift= 0.000 Gap= 0.342 Goal= None Shift= 0.000
GapD= 0.434 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. GapD= 0.342 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
RMSDP=4.17D-03 MaxDP=1.12D-01 OVMax= 9.90D-02 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: Cycle 2 Pass 1 IDiag 1:
E=-0.499867424817851 Delta-E= -0.004411611526 Rises=F Damp=F E=-0.496592521744181 Delta-E= -0.001363280443 Rises=F Damp=T
DIIS: error= 3.92D-03 at cycle 2 NSaved= 2. DIIS: error= 6.69D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.499867424817851 IErMin= 2 ErrMin= 3.92D-03 NSaved= 2 IEnMin= 2 EnMin=-0.496592521744181 IErMin= 2 ErrMin= 6.69D-03
ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.40D-03 ErrMax= 6.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.45D-03
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02
Coeff-Com: 0.322D-02 0.997D+00 Coeff-Com: -0.330D-01 0.103D+01
Coeff-En: 0.000D+00 0.100D+01 Coeff-En: 0.232D+00 0.768D+00
Coeff: 0.309D-02 0.997D+00 Coeff: -0.153D-01 0.102D+01
Gap= 0.412 Goal= None Shift= 0.000 Gap= 0.319 Goal= None Shift= 0.000
RMSDP=7.59D-04 MaxDP=2.68D-02 DE=-4.41D-03 OVMax= 9.35D-03 RMSDP=1.12D-03 MaxDP=6.66D-02 DE=-1.36D-03 OVMax= 6.91D-02
Cycle 3 Pass 1 IDiag 1: Cycle 3 Pass 1 IDiag 1:
E=-0.499943349053807 Delta-E= -0.000075924236 Rises=F Damp=F E=-0.498766841237650 Delta-E= -0.002174319493 Rises=F Damp=F
DIIS: error= 5.47D-04 at cycle 3 NSaved= 3. DIIS: error= 7.18D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.499943349053807 IErMin= 3 ErrMin= 5.47D-04 NSaved= 3 IEnMin= 3 EnMin=-0.498766841237650 IErMin= 2 ErrMin= 6.69D-03
ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.08D-04 ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 3.21D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01
Coeff-Com: -0.202D-01 0.164D-01 0.100D+01 Coeff-Com: -0.428D+00 0.590D+00 0.838D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.201D-01 0.163D-01 0.100D+01 Coeff: -0.452D-01 0.623D-01 0.983D+00
Gap= 0.412 Goal= None Shift= 0.000 Gap= 0.328 Goal= None Shift= 0.000
RMSDP=9.72D-05 MaxDP=2.69D-03 DE=-7.59D-05 OVMax= 2.25D-03 RMSDP=1.85D-03 MaxDP=9.35D-02 DE=-2.17D-03 OVMax= 6.40D-02
Cycle 4 Pass 1 IDiag 1: Cycle 4 Pass 1 IDiag 1:
E=-0.499945557866533 Delta-E= -0.000002208813 Rises=F Damp=F E=-0.499919076427818 Delta-E= -0.001152235190 Rises=F Damp=F
DIIS: error= 4.20D-05 at cycle 4 NSaved= 4. DIIS: error= 2.55D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.499945557866533 IErMin= 4 ErrMin= 4.20D-05 NSaved= 4 IEnMin= 4 EnMin=-0.499919076427818 IErMin= 4 ErrMin= 2.55D-03
ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.49D-06 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 3.21D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
Coeff-Com: 0.235D-02-0.743D-02-0.510D-01 0.106D+01 Coeff-Com: -0.203D+00 0.861D-01 0.500D+00 0.617D+00
Coeff: 0.235D-02-0.743D-02-0.510D-01 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Gap= 0.412 Goal= None Shift= 0.000 Coeff: -0.198D+00 0.839D-01 0.487D+00 0.627D+00
RMSDP=8.63D-06 MaxDP=2.73D-04 DE=-2.21D-06 OVMax= 1.57D-04 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: Cycle 5 Pass 1 IDiag 1:
E=-0.499945568478928 Delta-E= -0.000000010612 Rises=F Damp=F E=-0.499989416733971 Delta-E= -0.000070340306 Rises=F Damp=F
DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. DIIS: error= 4.68D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499945568478928 IErMin= 5 ErrMin= 2.62D-06 NSaved= 5 IEnMin= 5 EnMin=-0.499989416733971 IErMin= 5 ErrMin= 4.68D-04
ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.99D-09 ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.06D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03
Coeff-Com: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00 Coeff-Com: 0.506D-02 0.790D-02-0.907D-01-0.488D-01 0.113D+01
Coeff: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Gap= 0.412 Goal= None Shift= 0.000 Coeff: 0.503D-02 0.786D-02-0.903D-01-0.486D-01 0.113D+01
RMSDP=7.35D-07 MaxDP=2.23D-05 DE=-1.06D-08 OVMax= 1.47D-05 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: Cycle 6 Pass 1 IDiag 1:
E=-0.499945568582988 Delta-E= -0.000000000104 Rises=F Damp=F E=-0.499994516125718 Delta-E= -0.000005099392 Rises=F Damp=F
DIIS: error= 1.06D-09 at cycle 6 NSaved= 6. DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.499945568582988 IErMin= 6 ErrMin= 1.06D-09 NSaved= 6 IEnMin= 6 EnMin=-0.499994516125718 IErMin= 6 ErrMin= 3.17D-05
ErrMax= 1.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-18 BMatP= 5.12D-11 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 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01 Coeff-Com: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
Coeff: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01 Coeff: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
Gap= 0.412 Goal= None Shift= 0.000 Gap= 0.318 Goal= None Shift= 0.000
RMSDP=2.96D-10 MaxDP=8.99D-09 DE=-1.04D-10 OVMax= 5.86D-09 RMSDP=9.60D-07 MaxDP=5.50D-05 DE=-5.10D-06 OVMax= 2.96D-05
SCF Done: E(ROHF) = -0.499945568583 A.U. after 6 cycles Cycle 7 Pass 1 IDiag 1:
NFock= 6 Conv=0.30D-09 -V/T= 2.0000 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 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00 <L.S>= 0.000000000000E+00
KE= 4.999447883225D-01 PE=-9.998903569055D-01 EE= 0.000000000000D+00 KE= 4.999963207042D-01 PE=-9.999908558631D-01 EE= 0.000000000000D+00
Annihilation of the first spin contaminant: Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500 S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.3 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type. Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
@ -325,22 +384,22 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou. Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000 <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 30 Range of M.O.s used for correlation: 1 55
NBasis= 30 NAE= 1 NBE= 0 NFC= 0 NFV= 0 NBasis= 55 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 30 NOA= 1 NOB= 0 NVA= 29 NVB= 30 NROrb= 55 NOA= 1 NOB= 0 NVA= 54 NVB= 55
*** There is no correlation energy for this system *** *** There is no correlation energy for this system ***
Singles contribution to E2= -0.2923426524D-24 Singles contribution to E2= -0.3736970409D-21
Leave Link 801 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.2 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation. Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 33326122 ModeAB= 2 MOrb= 1 LenV= 13421447400
LASXX= 1695 LTotXX= 1695 LenRXX= 1695 LASXX= 10447 LTotXX= 10447 LenRXX= 10447
LTotAB= 1996 MaxLAS= 18900 LenRXY= 18900 LTotAB= 11423 MaxLAS= 136675 LenRXY= 136675
NonZer= 21420 LenScr= 720896 LnRSAI= 0 NonZer= 150535 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 741491 LnScr1= 0 LExtra= 0 Total= 868018
MaxDsk= -1 SrtSym= F ITran= 4 MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1 DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 1. JobTyp=1 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core. (rs|ai) integrals will be sorted in core.
Complete sort for first half transformation. Complete sort for first half transformation.
@ -352,18 +411,18 @@
alpha-beta 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 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01 ANorm= 0.1000000000D+01
E2 = -0.2923426524D-24 EUMP2 = -0.49994556858299D+00 E2 = -0.3736970409D-21 EUMP2 = -0.49999453515889D+00
Leave Link 804 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.1 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432. CIDS: MDV= 13421772800.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T. Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations. Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou. Petite list used in FoFCou.
CCSD(T) CCSD(T)
======= =======
@ -371,107 +430,107 @@
Iteration Nr. 1 Iteration Nr. 1
********************** **********************
Illegal file or unit passed to FileIO. Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139889894135152 FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139831079286688
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6160384 FType=2 FMxFil=10000 defal = F LstWrd = 6356992 FType=2 FMxFil=10000
Number 0 0 0 5 7 15 Number 0 0 0 5 7 15
Base 4357701 4325376 5177344 4194304 4128768 4194441 Base 4428740 4390912 5308416 4128768 4915200 4129208
End 4390912 4355064 6160384 4194441 4128859 4195999 End 4456448 4420639 6356992 4129208 4915461 4139215
End1 4390912 4355064 6160384 4194441 4128859 4195999 End1 4456448 4420639 6356992 4129208 4915461 4139215
Wr Pntr 4357701 4325376 5177344 4194304 4128768 4195999 Wr Pntr 4428740 4390912 5308416 4128768 4915200 4139215
Rd Pntr 4357853 4325376 5177344 4194441 4128859 4195999 Rd Pntr 4429207 4390912 5308416 4129208 4915461 4139215
Length 33211 29688 983040 137 91 1558 Length 27708 29727 1048576 440 261 10007
Number 16 25 30 110 201 203 Number 16 25 30 110 201 203
Base 4128859 3997696 4915200 4063232 4194304 4128768 Base 4915461 3997696 4194304 4063232 4128768 4915200
End 4130764 3997725 4915229 4063261 4195999 4147668 End 4926623 3997750 4194358 4063286 4139215 5051875
End1 4130764 4063232 4980736 4128768 4259840 4194304 End1 4926623 4063232 4259840 4128768 4194304 5111808
Wr Pntr 4128859 3997696 4915229 4063232 4194304 4128768 Wr Pntr 4915461 3997696 4194358 4063232 4128768 4915200
Rd Pntr 4130764 3997725 4915229 4063232 4194304 4128768 Rd Pntr 4926623 3997750 4194358 4063232 4128768 4915200
Length 1905 29 29 29 1695 18900 Length 11162 54 54 54 10447 136675
Number 501 502 503 507 508 514 Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048 Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725046 983044 1048598 2621470 2818513 End 459752 725083 983044 1048598 2621470 2819588
End1 524288 786432 1048576 1114112 2686976 2883584 End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048 Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048 Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4150 4 22 30 465 Length 1000 4187 4 22 30 1540
Number 515 516 517 518 520 521 Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400 Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2754372 2688371 3014686 2950515 2424842 1638435 End 2758672 2691596 3014711 2953740 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936 End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 1860 1395 30 1395 10 35 Length 6160 4620 55 4620 10 35
Number 522 523 524 526 528 530 Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944 Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145788 3080252 3343236 3408772 3473873 3539409 End 3145838 3080302 3345361 3410897 3474948 3540484
End1 3211264 3145728 3407872 3473408 3538944 3604480 End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145788 3080192 3342336 3407872 3473408 3538944 Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944
Length 60 60 900 900 465 465 Length 110 110 3025 3025 1540 1540
Number 532 534 536 538 540 545 Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448 Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3736017 3211729 3801553 3867089 3933060 4456476 End 3737092 3212804 3802628 3868164 3935185 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984 End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3801553 3867089 3932160 4456448 Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448
Length 465 465 465 465 900 28 Length 1540 1540 1540 1540 3025 28
Number 547 548 549 551 552 559 Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544 Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587580 4654856 4719492 1376294 1245203 1900546 End 4587630 4659106 4721617 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080 End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587580 4653056 4718592 1376256 1245184 1900544 Rd Pntr 4587630 4653056 4718592 1376256 1245184 1900544
Length 60 1800 900 38 19 2 Length 110 6050 3025 38 19 2
Number 561 562 563 564 565 569 Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4390912 Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604510 3670046 2163168 4390914 End 1441793 1185754 3604535 3670071 2163408 4325378
End1 1507328 1245184 3670016 3735552 2228224 4456448 End1 1507328 1245184 3670016 3735552 2228224 4390912
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Length 1 6106 30 30 480 2 Length 1 6106 55 55 720 2
Number 571 577 579 580 581 582 Number 571 577 579 580 581 582
Base 4357236 2097152 1310720 1769472 1835008 2031616 Base 4427200 2097152 1310720 1769472 1835008 2031616
End 4357701 2097204 1310728 1769992 1835600 2031706 End 4428740 2097204 1310728 1770472 1836080 2031781
End1 4357701 2162688 1376256 1835008 1900544 2097152 End1 4428740 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4357236 2097152 1310720 1769472 1835008 2031616 Wr Pntr 4427200 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4357236 2097152 1310720 1769472 1835008 2031616 Rd Pntr 4427200 2097152 1310720 1769472 1835008 2031616
Length 465 52 8 520 592 90 Length 1540 52 8 1000 1072 165
Number 583 584 598 600 603 605 Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5111808 2490368 2555904 Base 1966080 2228224 786432 5242880 2490368 2555904
End 1966082 2228230 786434 5112878 2490369 2555905 End 1966082 2228230 786434 5243950 2490369 2555905
End1 2031616 2293760 851968 5177344 2555904 2621440 End1 2031616 2293760 851968 5308416 2555904 2621440
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
Length 2 6 2 1070 1 1 Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674 Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4355064 1703936 1114112 Base 3276800 4521984 2293760 4420639 1703936 1114112
End 3276860 4522044 2293957 4357236 1704140 1114153 End 3276910 4522094 2293957 4427200 1704229 1114153
End1 3342336 4587520 2359296 4357236 1769472 1179648 End1 3342336 4587520 2359296 4427200 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112 Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4357236 1703936 1114112 Rd Pntr 3276800 4521984 2293760 4427200 1703936 1114112
Length 60 60 197 2172 204 41 Length 110 110 197 6561 293 41
Number 685 694 695 698 752 760 Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840 Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2884484 4784188 2359355 1572870 4849671 4261640 End 2886609 4784238 2359355 1572870 4849677 4265890
End1 2949120 4849664 2424832 1638400 4915200 4325376 End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849671 4259840 Rd Pntr 2883584 4784128 2359296 1572864 4849677 4259840
Length 900 60 59 6 7 1800 Length 3025 110 59 6 13 6050
Number 761 989 991 992 993 994 Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536 Base 1507328 524288 655360 589824 393216 65536
@ -482,32 +541,32 @@
Length 1 20000 6562 9 200 30 Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001 Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 4980736 Base 327680 196608 262144 131072 851968 5111808
End 327700 196808 262236 131272 954472 4980807 End 327700 196808 262236 131272 954472 5111879
End1 393216 262144 327680 196608 983040 5046272 End1 393216 262144 327680 196608 983040 5177344
Wr Pntr 327680 196608 262144 131272 851968 4980736 Wr Pntr 327680 196608 262144 131272 851968 5111808
Rd Pntr 327680 196608 262144 131272 851968 4980736 Rd Pntr 327680 196608 262144 131272 851968 5111808
Length 20 200 92 200 102504 71 Length 20 200 92 200 102504 71
Number 2999 Number 2999
Base 5046272 Base 5177344
End 5046301 End 5177398
End1 5111808 End1 5242880
Wr Pntr 5046301 Wr Pntr 5177398
Rd Pntr 5046301 Rd Pntr 5177398
Length 29 Length 54
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000 defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634 Number 0 508 522 536 538 634
Base 68928 65536 65766 67998 68463 65826 Base 75517 65536 65766 72437 73977 65876
End 131072 65566 65826 68463 68928 67998 End 131072 65566 65876 73977 75517 72437
End1 131072 65566 65826 68463 68928 67998 End1 131072 65566 65876 73977 75517 72437
Wr Pntr 68928 65536 65766 67998 68463 65826 Wr Pntr 75517 65536 65766 72437 73977 65876
Rd Pntr 68928 65536 65766 67998 68463 65826 Rd Pntr 75517 65536 65766 72437 73977 65876
Length 62144 30 60 465 465 2172 Length 55555 30 110 1540 1540 6561
Number 998 Number 998
Base 65566 Base 65566

6836
G09/Small_core/Atoms/v5z/Li.out
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7484
G09/Small_core/Atoms/v5z/Mg.out
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6856
G09/Small_core/Atoms/v5z/N.out
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7447
G09/Small_core/Atoms/v5z/Na.out
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6901
G09/Small_core/Atoms/v5z/O.out
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7509
G09/Small_core/Atoms/v5z/P.out
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7547
G09/Small_core/Atoms/v5z/S.out
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7558
G09/Small_core/Atoms/v5z/Si.out
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8
G09/Small_core/Atoms/v5z/slurm-42474.out
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@ -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

7730
G09/Small_core/Molecules/vqz/P2.out
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