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2f9f38a7d5
srDFT_G2/G09/O2/O_v5z.out
Pierre-Francois Loos 2f9f38a7d5 atoms
2019-04-01 13:29:55 +02:00

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Entering Gaussian System, Link 0=g09
Input=O_v5z.inp
Output=O_v5z.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25340.inp" -scrdir="/mnt/beegfs/tmpdir/42439/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25341.
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-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 13:29:23 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 16
AtmWgt= 15.9949146
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 8.0000000
Leave Link 101 at Mon Apr 1 13:29:23 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry O(3)
Framework group OH[O(O)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 13:29:23 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 42 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1642000000D+06 0.4491125664D-04
0.2459000000D+05 0.3616241695D-03
0.5592000000D+04 0.1883394278D-02
0.1582000000D+04 0.7883170888D-02
0.5161000000D+03 0.2799225967D-01
0.1872000000D+03 0.8371422459D-01
0.7393000000D+02 0.2063506539D+00
0.3122000000D+02 0.3768974880D+00
0.1381000000D+02 0.4149014015D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1582000000D+04 -0.4284533954D-04
0.5161000000D+03 -0.2714396795D-03
0.1872000000D+03 -0.2950260819D-02
0.7393000000D+02 -0.1633497889D-01
0.3122000000D+02 -0.8525269497D-01
0.1381000000D+02 -0.2939748971D+00
0.6256000000D+01 -0.6542666235D+00
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2776000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1138000000D+01 0.1000000000D+01
Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.4600000000D+00 0.1000000000D+01
Atom O1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.1829000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.1955000000D+03 0.6274451512D-02
0.4616000000D+02 0.5049634833D-01
0.1458000000D+02 0.2389349411D+00
0.5296000000D+01 0.7889610158D+00
Atom O1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.2094000000D+01 0.1000000000D+01
Atom O1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.8471000000D+00 0.1000000000D+01
Atom O1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.3368000000D+00 0.1000000000D+01
Atom O1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom O1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.5879000000D+01 0.1000000000D+01
Atom O1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.2307000000D+01 0.1000000000D+01
Atom O1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.9050000000D+00 0.1000000000D+01
Atom O1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
0.3550000000D+00 0.1000000000D+01
Atom O1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
0.4016000000D+01 0.1000000000D+01
Atom O1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
0.1554000000D+01 0.1000000000D+01
Atom O1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
0.6010000000D+00 0.1000000000D+01
Atom O1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
0.3350000000D+01 0.1000000000D+01
Atom O1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
0.1189000000D+01 0.1000000000D+01
Atom O1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
0.2319000000D+01 0.1000000000D+01
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
There are 20 symmetry adapted basis functions of AG symmetry.
There are 8 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 14 symmetry adapted basis functions of B1U symmetry.
There are 14 symmetry adapted basis functions of B2U symmetry.
There are 14 symmetry adapted basis functions of B3U symmetry.
91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 13:29:23 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= 91 RedAO= T EigKep= 2.19D-02 NBF= 20 8 8 8 5 14 14 14
NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
Leave Link 302 at Mon Apr 1 13:29:23 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 13:29:24 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.29D-01 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -74.6274439972077
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G)
(EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A)
(?A) (?A) (A1G) (T2G) (EG) (T2G) (T2G) (EG) (T1U)
(T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
(T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A) (?A)
(?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U)
(T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EU)
(EU) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (T1G) (T1G) (T1G) (A2U) (?A) (?A) (?A) (?A)
(?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G)
Leave Link 401 at Mon Apr 1 13:29:24 2019, MaxMem= 33554432 cpu: 0.5
(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=25331683.
IVT= 68819 IEndB= 68819 NGot= 33554432 MDV= 31245575
LenX= 31245575 LenY= 31229258
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -74.7932268642570
DIIS: error= 8.21D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.7932268642570 IErMin= 1 ErrMin= 8.21D-02
ErrMax= 8.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01
IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.563 Goal= None Shift= 0.000
GapD= 0.563 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.34D-03 MaxDP=4.02D-02 OVMax= 9.93D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8092728322061 Delta-E= -0.016045967949 Rises=F Damp=F
DIIS: error= 1.75D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.8092728322061 IErMin= 2 ErrMin= 1.75D-02
ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-03 BMatP= 1.17D-01
IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01
Coeff-Com: 0.317D-01 0.968D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.261D-01 0.974D+00
Gap= 0.508 Goal= None Shift= 0.000
RMSDP=8.12D-04 MaxDP=2.81D-02 DE=-1.60D-02 OVMax= 5.37D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8110916159133 Delta-E= -0.001818783707 Rises=F Damp=F
DIIS: error= 1.07D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.8110916159133 IErMin= 3 ErrMin= 1.07D-02
ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 4.37D-03
IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
Coeff-Com: -0.233D-01 0.374D+00 0.649D+00
Coeff-En: 0.000D+00 0.323D+00 0.677D+00
Coeff: -0.208D-01 0.369D+00 0.652D+00
Gap= 0.528 Goal= None Shift= 0.000
RMSDP=3.19D-04 MaxDP=1.12D-02 DE=-1.82D-03 OVMax= 2.19D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8122278009437 Delta-E= -0.001136185030 Rises=F Damp=F
DIIS: error= 6.22D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.8122278009437 IErMin= 4 ErrMin= 6.22D-04
ErrMax= 6.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 1.60D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03
Coeff-Com: 0.540D-02-0.971D-01-0.154D+00 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.537D-02-0.965D-01-0.153D+00 0.124D+01
Gap= 0.528 Goal= None Shift= 0.000
RMSDP=1.01D-05 MaxDP=3.39D-04 DE=-1.14D-03 OVMax= 8.61D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8122303248030 Delta-E= -0.000002523859 Rises=F Damp=F
DIIS: error= 6.87D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.8122303248030 IErMin= 5 ErrMin= 6.87D-05
ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 2.15D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.510D-03 0.118D-01 0.135D-01-0.274D+00 0.125D+01
Coeff: -0.510D-03 0.118D-01 0.135D-01-0.274D+00 0.125D+01
Gap= 0.528 Goal= None Shift= 0.000
RMSDP=2.31D-06 MaxDP=6.72D-05 DE=-2.52D-06 OVMax= 1.71D-04
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8122304055085 Delta-E= -0.000000080705 Rises=F Damp=F
DIIS: error= 6.44D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.8122304055085 IErMin= 6 ErrMin= 6.44D-06
ErrMax= 6.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 7.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.195D-04 0.424D-03-0.426D-05-0.773D-02 0.277D-01 0.980D+00
Coeff: -0.195D-04 0.424D-03-0.426D-05-0.773D-02 0.277D-01 0.980D+00
Gap= 0.528 Goal= None Shift= 0.000
RMSDP=5.56D-07 MaxDP=1.93D-05 DE=-8.07D-08 OVMax= 2.81D-05
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8122304069605 Delta-E= -0.000000001452 Rises=F Damp=F
DIIS: error= 1.39D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.8122304069605 IErMin= 7 ErrMin= 1.39D-06
ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 1.04D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.617D-06-0.826D-04 0.462D-04 0.559D-02-0.547D-01 0.698D-01
Coeff-Com: 0.979D+00
Coeff: -0.617D-06-0.826D-04 0.462D-04 0.559D-02-0.547D-01 0.698D-01
Coeff: 0.979D+00
Gap= 0.528 Goal= None Shift= 0.000
RMSDP=1.21D-07 MaxDP=4.33D-06 DE=-1.45D-09 OVMax= 6.28D-06
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8122304070450 Delta-E= -0.000000000084 Rises=F Damp=F
DIIS: error= 1.07D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -74.8122304070450 IErMin= 8 ErrMin= 1.07D-07
ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 5.76D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.618D-06-0.878D-05-0.209D-04 0.231D-04 0.128D-02-0.108D-01
Coeff-Com: -0.699D-01 0.108D+01
Coeff: 0.618D-06-0.878D-05-0.209D-04 0.231D-04 0.128D-02-0.108D-01
Coeff: -0.699D-01 0.108D+01
Gap= 0.528 Goal= None Shift= 0.000
RMSDP=8.36D-09 MaxDP=3.38D-07 DE=-8.45D-11 OVMax= 4.37D-07
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -74.8122304070 A.U. after 8 cycles
NFock= 8 Conv=0.84D-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= 7.481253978049D+01 PE=-1.780706318499D+02 EE= 2.844586166236D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Mon Apr 1 13:29:31 2019, MaxMem= 33554432 cpu: 6.4
(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= 1.29D-01 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
DSYEVD-2 returned Info= 4323 IAlg= 4 N= 91 NDim= 91 NE2= 367947 trying DSYEV.
Largest valence mixing into a core orbital is 1.04D-04
Largest core mixing into a valence orbital is 1.25D-05
Largest valence mixing into a core orbital is 1.47D-04
Largest core mixing into a valence orbital is 5.50D-05
Range of M.O.s used for correlation: 2 91
NBasis= 91 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 90 NOA= 4 NOB= 2 NVA= 86 NVB= 88
Singles contribution to E2= -0.4410541637D-02
Leave Link 801 at Mon Apr 1 13:29:35 2019, MaxMem= 33554432 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33024702
LASXX= 177067 LTotXX= 177067 LenRXX= 177067
LTotAB= 184967 MaxLAS= 2880360 LenRXY= 2880360
NonZer= 3107160 LenScr= 5242880 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 8300307
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 2 LenV= 33024702
LASXX= 90004 LTotXX= 90004 LenRXX= 1440180
LTotAB= 85763 MaxLAS= 1440180 LenRXY= 85763
NonZer= 1553580 LenScr= 2883584 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 4409527
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6357685583D-02 E2= -0.3407079830D-01
alpha-beta T2 = 0.2328053074D-01 E2= -0.1272749250D+00
beta-beta T2 = 0.1016146745D-02 E2= -0.4807849648D-02
ANorm= 0.1016057088D+01
E2 = -0.1705641145D+00 EUMP2 = -0.74982794521585D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.74812230407D+02 E(PMP2)= -0.74982794522D+02
Leave Link 804 at Mon Apr 1 13:29:52 2019, MaxMem= 33554432 cpu: 17.0
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