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srDFT_G2/G09/O2/O_vdz.out

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N2 and O2
2019-04-01 14:47:40 +02:00
Entering Gaussian System, Link 0=g09
Input=O_vdz.inp
Output=O_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25414.inp" -scrdir="/mnt/beegfs/tmpdir/42439/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25415.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 13:41:00 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 16
AtmWgt= 15.9949146
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 8.0000000
Leave Link 101 at Mon Apr 1 13:41:00 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry O(3)
Framework group OH[O(O)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 13:41:00 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.1185000000D+01 0.1000000000D+01
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -74.5907787606431
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G)
Leave Link 401 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -74.7829191244388
DIIS: error= 6.44D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02
ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.302 Goal= None Shift= 0.000
GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F
DIIS: error= 9.24D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03
ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02
IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02
Coeff-Com: 0.831D-01 0.917D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.755D-01 0.925D+00
Gap= 1.294 Goal= None Shift= 0.000
RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F
DIIS: error= 2.94D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
Coeff-Com: -0.191D-01 0.219D+00 0.801D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.186D-01 0.212D+00 0.806D+00
Gap= 1.296 Goal= None Shift= 0.000
RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F
DIIS: error= 4.66D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04
ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F
DIIS: error= 2.57D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F
DIIS: error= 1.85D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.39D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
Coeff-Com: 0.105D+01
Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
Coeff: 0.105D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles
NFock= 7 Conv=0.26D-08 -V/T= 1.9999
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.69D-05
Largest core mixing into a valence orbital is 1.27D-05
Largest valence mixing into a core orbital is 8.95D-05
Largest core mixing into a valence orbital is 5.53D-05
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11
Singles contribution to E2= -0.3350905517D-02
Leave Link 801 at Mon Apr 1 13:41:02 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33387710
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
NonZer= 7332 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 727541
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 2 LenV= 33387710
LASXX= 233 LTotXX= 233 LenRXX= 3120
LTotAB= 165 MaxLAS= 3120 LenRXY= 165
NonZer= 3666 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 724181
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4936090541D-02 E2= -0.2302590206D-01
alpha-beta T2 = 0.1653934462D-01 E2= -0.7698836350D-01
beta-beta T2 = 0.7087546152D-03 E2= -0.3227851291D-02
ANorm= 0.1011527158D+01
E2 = -0.1065930224D+00 EUMP2 = -0.74894106097005D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74894106097D+02
Leave Link 804 at Mon Apr 1 13:41:02 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.14467316D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.6921483D-03 conv= 1.00D-05.
RLE energy= -0.1055707621
E3= -0.13421150D-01 EROMP3= -0.74907527247D+02
E4(SDQ)= -0.13699581D-02 ROMP4(SDQ)= -0.74908897205D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.10555993 E(Corr)= -74.893073010
NORM(A)= 0.10112883D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.4944961D-02 conv= 1.00D-05.
RLE energy= -0.1064737714
DE(Corr)= -0.11881993 E(CORR)= -74.906333008 Delta=-1.33D-02
NORM(A)= 0.10114857D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.0956872D-02 conv= 1.00D-05.
RLE energy= -0.1148352287
DE(Corr)= -0.11896264 E(CORR)= -74.906475719 Delta=-1.43D-04
NORM(A)= 0.10135000D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.2272677D-02 conv= 1.00D-05.
RLE energy= -0.1219776253
DE(Corr)= -0.12041341 E(CORR)= -74.907926481 Delta=-1.45D-03
NORM(A)= 0.10154811D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.9941881D-03 conv= 1.00D-05.
RLE energy= -0.1220010065
DE(Corr)= -0.12166467 E(CORR)= -74.909177741 Delta=-1.25D-03
NORM(A)= 0.10154960D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.8301123D-03 conv= 1.00D-05.
RLE energy= -0.1216067080
DE(Corr)= -0.12167310 E(CORR)= -74.909186170 Delta=-8.43D-06
NORM(A)= 0.10153816D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.0664200D-05 conv= 1.00D-05.
RLE energy= -0.1216054968
DE(Corr)= -0.12160578 E(CORR)= -74.909118852 Delta= 6.73D-05
NORM(A)= 0.10153811D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.9745401D-06 conv= 1.00D-05.
RLE energy= -0.1216055297
DE(Corr)= -0.12160553 E(CORR)= -74.909118608 Delta= 2.44D-07
NORM(A)= 0.10153811D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.8888348D-07 conv= 1.00D-05.
RLE energy= -0.1216055466
DE(Corr)= -0.12160554 E(CORR)= -74.909118619 Delta=-1.02D-08
NORM(A)= 0.10153811D+01
CI/CC converged in 9 iterations to DelEn=-1.02D-08 Conv= 1.00D-07 ErrA1= 6.89D-07 Conv= 1.00D-05
Largest amplitude= 5.43D-02
Time for triples= 1.91 seconds.
T4(CCSD)= -0.78028988D-03
T5(CCSD)= 0.87887713D-05
CCSD(T)= -0.74909890120D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (?A) (?A) (?A)
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000
2 2S 0.01378 0.50848 0.00000 0.00000 0.00000
3 3S -0.00296 0.57285 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289
5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145
8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000
10 6D 0 -0.00016 -0.00074 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 -0.00029 -0.00129 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000
2 2S 0.00000 0.00000 0.00000 1.57311 0.00000
3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000
4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000
6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000
9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00334 -0.50000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 2.76919 2.83316 2.83316 2.85441
1 1 O 1S 0.00000 0.00000 0.00000 0.00029
2 2S 0.00000 0.00000 0.00000 -0.00530
3 3S 0.00000 0.00000 0.00000 0.00677
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.50000
11 6D+1 1.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 1.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.86602
14 6D-2 0.00000 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04748
2 2S -0.10301 0.25874
3 3S -0.13448 0.29124 0.32816
4 4PX 0.00000 0.00000 0.00000 0.49405
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.49405
7 5PX 0.00000 0.19487
8 5PY 0.00000 0.00000 0.22929
9 5PZ 0.31029 0.00000 0.00000 0.19487
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04748
2 2S -0.10301 0.25874
3 3S -0.13448 0.29124 0.32816
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.22929
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.09496
2 2S -0.04639 0.51747
3 3S -0.04944 0.46145 0.65632
4 4PX 0.00000 0.00000 0.00000 0.49405
5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.49405
7 5PX 0.00000 0.19487
8 5PY 0.00000 0.00000 0.45858
9 5PZ 0.15554 0.00000 0.00000 0.19487
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99913 0.99957 0.99957 0.00000
2 2S 0.93253 0.46627 0.46627 0.00000
3 3S 1.06833 0.53416 0.53416 0.00000
4 4PX 0.64959 0.64959 0.00000 0.64959
5 4PY 1.21973 0.60987 0.60987 0.00000
6 4PZ 0.64959 0.64959 0.00000 0.64959
7 5PX 0.35041 0.35041 0.00000 0.35041
8 5PY 0.78027 0.39013 0.39013 0.00000
9 5PZ 0.35041 0.35041 0.00000 0.35041
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 O 8.000000
Atomic-Atomic Spin Densities.
1
1 O 2.000000
Mulliken charges and spin densities:
1 2
1 O 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 10.8967
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.5041 YY= -5.6483 ZZ= -4.5041
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3814 YY= -0.7628 ZZ= 0.3814
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01
Symmetry AG KE= 6.464131927986D+01
Symmetry B1G KE= 1.081951124988D-37
Symmetry B2G KE=-9.950995787064D-54
Symmetry B3G KE= 1.081951124988D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 2.617188198384D+00
Symmetry B2U KE= 4.915907530271D+00
Symmetry B3U KE= 2.617188198384D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -20.701163 29.225175
2 (A1G)--O -1.397942 3.095484
3 O -0.690871 2.457954
4 O -0.690871 2.617188
5 O -0.597451 2.617188
6 V 1.067888 3.330893
7 V 1.067888 3.330893
8 V 1.130644 3.490127
9 (A1G)--V 1.328560 3.953355
10 (EG)--V 2.769190 4.147500
11 (T2G)--V 2.769190 4.147500
12 (T2G)--V 2.833163 4.147500
13 (T2G)--V 2.833163 4.147500
14 (EG)--V 2.854412 4.147474
Total kinetic energy from orbitals= 8.002597960367D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.956213 -3.912426 1.956213
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000
1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000
Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVDZ\O1(3)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R
evD.01\HF=-74.7875131\MP2=-74.8941061\MP3=-74.9075272\PUHF=-74.7875131
\PMP2-0=-74.8941061\MP4SDQ=-74.9088972\CCSD=-74.9091186\CCSD(T)=-74.90
98901\RMSD=2.567e-09\PG=OH [O(O1)]\\@
When I told the people of Northern Ireland that I was
an atheist, a woman in the audience stood up and said,
"Yes, but is it the God of the Catholics or the God
of the Protestants in whom you don't believe?"
-- Quentin Crisp
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 13:41:42 2019.
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