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|
Entering Gaussian System, Link 0=/usr/local/gaussian-2009-D.01_intel_sse4.2/g09/g09
Initial command:
/usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1.exe "/lustre/scratch/tmp/pbs.6216323.nova/g09--14151-rBzPBJIeHZQ14153/Gau-14155.inp" -scrdir="/lustre/scratch/tmp/pbs.6216323.nova/g09--14151-rBzPBJIeHZQ14153/"
Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1.exe PID= 14156.
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
19-Feb-2014
******************************************
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1800MB
----------------------
#P MP5/STO-3G Pop=Full
----------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/6=3,11=2,16=1,25=1,30=1,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=5,10=1/1,4;
9/5=5/16,15;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Feb 19 07:07:14 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l101.exe)
-----
Water
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 R1
H 1 R1 2 A1
Variables:
R1 0.99
A1 106.
NAtoms= 3 NQM= 3 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 2 3
IAtWgt= 16 1 1
AtmWgt= 15.9949146 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Feb 19 07:07:14 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/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
2 1 0 0.000000 0.000000 0.990000
3 1 0 0.951649 0.000000 -0.272881
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.990000 0.000000
3 H 0.990000 1.581298 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.119159
2 1 0 0.000000 0.790649 -0.476637
3 1 0 0.000000 -0.790649 -0.476637
---------------------------------------------------------------------
Rotational constants (GHZ): 795.3366977 401.0831665 266.6255975
Leave Link 202 at Wed Feb 19 07:07:14 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 4 symmetry adapted cartesian basis functions of A1 symmetry.
There are 0 symmetry adapted cartesian basis functions of A2 symmetry.
There are 1 symmetry adapted cartesian basis functions of B1 symmetry.
There are 2 symmetry adapted cartesian basis functions of B2 symmetry.
There are 4 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 1 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
7 basis functions, 21 primitive gaussians, 7 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.8870062259 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Feb 19 07:07:15 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/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.
One-electron integral symmetry used in STVInt
NBasis= 7 RedAO= T EigKep= 5.09D-01 NBF= 4 0 1 2
NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2
Leave Link 302 at Wed Feb 19 07:07:15 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Feb 19 07:07:15 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+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= -75.0379981686237
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
Beta Orbitals:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state of the initial guess is 1-A1.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Leave Link 401 at Wed Feb 19 07:07:15 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l502.exe)
UHF 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=823030.
IVT= 20173 IEndB= 20173 NGot= 235929600 MDV= 235908851
LenX= 235908851 LenY= 235907969
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= 28 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -74.9100249815580
DIIS: error= 7.64D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.9100249815580 IErMin= 1 ErrMin= 7.64D-02
ErrMax= 7.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-01 BMatP= 1.57D-01
IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.854 Goal= None Shift= 0.000
Gap= 0.854 Goal= None Shift= 0.000
GapD= 0.854 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.14D-02 MaxDP=1.46D-01 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
E= -74.9638052655729 Delta-E= -0.053780284015 Rises=F Damp=F
DIIS: error= 6.21D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.9638052655729 IErMin= 2 ErrMin= 6.21D-03
ErrMax= 6.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 1.57D-01
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.21D-02
Coeff-Com: 0.720D-01 0.928D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.675D-01 0.932D+00
Gap= 0.959 Goal= None Shift= 0.000
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=3.23D-03 MaxDP=9.48D-03 DE=-5.38D-02 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
E= -74.9643149169881 Delta-E= -0.000509651415 Rises=F Damp=F
DIIS: error= 1.11D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.9643149169881 IErMin= 3 ErrMin= 1.11D-03
ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 1.90D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02
Coeff-Com: -0.130D-01-0.148D+00 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.129D-01-0.147D+00 0.116D+01
Gap= 0.959 Goal= None Shift= 0.000
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=7.87D-04 MaxDP=3.31D-03 DE=-5.10D-04 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
E= -74.9643282751510 Delta-E= -0.000013358163 Rises=F Damp=F
DIIS: error= 1.68D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.9643282751510 IErMin= 4 ErrMin= 1.68D-04
ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-07 BMatP= 3.18D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
Coeff-Com: 0.159D-02 0.957D-02-0.223D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.159D-02 0.955D-02-0.223D+00 0.121D+01
Gap= 0.959 Goal= None Shift= 0.000
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=1.73D-04 MaxDP=7.00D-04 DE=-1.34D-05 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
E= -74.9643287606834 Delta-E= -0.000000485532 Rises=F Damp=F
DIIS: error= 3.34D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.9643287606834 IErMin= 5 ErrMin= 3.34D-05
ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 8.81D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.872D-03-0.480D-02 0.145D+00-0.888D+00 0.175D+01
Coeff: -0.872D-03-0.480D-02 0.145D+00-0.888D+00 0.175D+01
Gap= 0.959 Goal= None Shift= 0.000
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=5.11D-05 MaxDP=1.59D-04 DE=-4.86D-07 OVMax= 0.00D+00
Cycle 6 Pass 1 IDiag 1:
E= -74.9643287913036 Delta-E= -0.000000030620 Rises=F Damp=F
DIIS: error= 3.10D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.9643287913036 IErMin= 6 ErrMin= 3.10D-07
ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 3.77D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.334D-07-0.141D-04 0.478D-03-0.330D-02 0.139D-01 0.989D+00
Coeff: -0.334D-07-0.141D-04 0.478D-03-0.330D-02 0.139D-01 0.989D+00
Gap= 0.959 Goal= None Shift= 0.000
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=3.82D-07 MaxDP=1.36D-06 DE=-3.06D-08 OVMax= 0.00D+00
Cycle 7 Pass 1 IDiag 1:
E= -74.9643287913054 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.63D-10 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.9643287913054 IErMin= 7 ErrMin= 2.63D-10
ErrMax= 2.63D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-18 BMatP= 2.91D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.857D-10 0.134D-07 0.494D-06-0.535D-05 0.191D-04 0.134D-02
Coeff-Com: 0.999D+00
Coeff: 0.857D-10 0.134D-07 0.494D-06-0.535D-05 0.191D-04 0.134D-02
Coeff: 0.999D+00
Gap= 0.959 Goal= None Shift= 0.000
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=2.79D-10 MaxDP=8.85D-10 DE=-1.88D-12 OVMax= 0.00D+00
SCF Done: E(UHF) = -74.9643287913 A.U. after 7 cycles
NFock= 7 Conv=0.28D-09 -V/T= 2.0060
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.451686028138D+01 PE=-1.963570297689D+02 EE= 3.798883447035D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Feb 19 07:07:15 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l801.exe)
ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+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 8.38D-05
Largest core mixing into a valence orbital is 4.70D-05
Largest valence mixing into a core orbital is 8.38D-05
Largest core mixing into a valence orbital is 4.70D-05
Range of M.O.s used for correlation: 2 7
NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2
Leave Link 801 at Wed Feb 19 07:07:16 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l804.exe)
Open-shell transformation, MDV= 235929600 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 2 MOrb= 6 LenV= 235822583
LASXX= 148 LTotXX= 148 LenRXX= 148
LTotAB= 441 MaxLAS= 588 LenRXY= 588
NonZer= 714 LenScr= 785920 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 786656
MaxDsk= -1 SrtSym= F ITran= 5
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 6.
(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= 6 LenV= 235822583
LASXX= 148 LTotXX= 148 LenRXX= 588
LTotAB= 0 MaxLAS= 588 LenRXY= 0
NonZer= 714 LenScr= 785920 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 786508
MaxDsk= -1 SrtSym= F ITran= 5
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 6.
(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 = 0.4074384588D-03 E2= -0.1088543323D-02
alpha-beta T2 = 0.1385761979D-01 E2= -0.3577624983D-01
beta-beta T2 = 0.4074384588D-03 E2= -0.1088543323D-02
ANorm= 0.1007309534D+01
E2 = -0.3795333648D-01 EUMP2 = -0.75002282127785D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.74964328791D+02 E(PMP2)= -0.75002282128D+02
Leave Link 804 at Wed Feb 19 07:07:16 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l916.exe)
CIDS: MDV= 235929600.
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=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.75012800931D+02
MP4(D)= -0.33926718D-02
MP4(S)= -0.11250849D-03
MP4(R+Q)= 0.29245531D-03
Time for triples= 0.01 seconds.
MP4(T)= -0.54396765D-04
E3= -0.10518804D-01 EUMP3= -0.75012800931D+02
E4(DQ)= -0.31002165D-02 UMP4(DQ)= -0.75015901148D+02
E4(SDQ)= -0.32127250D-02 UMP4(SDQ)= -0.75016013656D+02
E4(SDTQ)= -0.32671217D-02 UMP4(SDTQ)= -0.75016068053D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.75012100008D+02 E(CISD,4)= -0.75015749241D+02
Largest amplitude= 5.85D-02
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
s+1 0.00000 0.00000 -74.964329 -75.002282 -75.012801 -75.016068
s+1,s+2 0.00000 0.00000 -74.964329 -75.002282 -75.012801 -75.016068
Leave Link 916 at Wed Feb 19 07:07:16 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l915.exe)
UMP5: MDV= 235929600.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 96 words of disk space.
Time for triples= 0.00 seconds.
Disk space used for TT scratch files : 512 words
E5TTaaa = 0.00000000D+00
E5TTaab = -0.78022462D-05
E5TTabb = -0.78022462D-05
E5TTbbb = 0.00000000D+00
E5TT = -0.15604492D-04
E5TQ2 = 0.24222284D-05
EQQ2 = -0.15475494D-04
EMP5QQ(I) = 0.81450551116D-04
Time for triples= 0.00 seconds.
EMP5DT = -0.23132085132D-04
EMP5(ST+TQ(I)) = 0.15255827788D-04
EMP5DQ = 0.16609388325D-03
EMP5DD = -0.12245548992D-02
EMP5SS = -0.30897110081D-04
EMP5SD = -0.60440000681D-04
DEMP5 = -0.11048815907D-02 MP5 = -0.75017172935D+02
Pade Approximates from MP energies
[1,0] = -0.75016833995D+02
[1,1] = -0.75017539999D+02
[2,1] = -0.75017799240D+02
Leave Link 915 at Wed Feb 19 07:07:16 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
Beta Orbitals:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821
Alpha virt. eigenvalues -- 0.57075 0.70859
Beta occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821
Beta virt. eigenvalues -- 0.57075 0.70859
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821
1 1 O 1S 0.99420 -0.23422 0.00000 -0.10046 0.00000
2 2S 0.02592 0.84588 0.00000 0.52140 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000
4 2PY 0.00000 0.00000 0.60331 0.00000 0.00000
5 2PZ -0.00399 -0.11705 0.00000 0.77427 0.00000
6 2 H 1S -0.00563 0.15645 0.44638 -0.28906 0.00000
7 3 H 1S -0.00563 0.15645 -0.44638 -0.28906 0.00000
6 7
(A1)--V (B2)--V
Eigenvalues -- 0.57075 0.70859
1 1 O 1S -0.12835 0.00000
2 2S 0.83253 0.00000
3 2PX 0.00000 0.00000
4 2PY 0.00000 0.97648
5 2PZ -0.73263 0.00000
6 2 H 1S -0.77580 -0.80892
7 3 H 1S -0.77580 0.80892
Beta Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821
1 1 O 1S 0.99420 -0.23422 0.00000 -0.10046 0.00000
2 2S 0.02592 0.84588 0.00000 0.52140 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000
4 2PY 0.00000 0.00000 0.60331 0.00000 0.00000
5 2PZ -0.00399 -0.11705 0.00000 0.77427 0.00000
6 2 H 1S -0.00563 0.15645 0.44638 -0.28906 0.00000
7 3 H 1S -0.00563 0.15645 -0.44638 -0.28906 0.00000
6 7
(A1)--V (B2)--V
Eigenvalues -- 0.57075 0.70859
1 1 O 1S -0.12835 0.00000
2 2S 0.83253 0.00000
3 2PX 0.00000 0.00000
4 2PY 0.00000 0.97648
5 2PZ -0.73263 0.00000
6 2 H 1S -0.77580 -0.80892
7 3 H 1S -0.77580 0.80892
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.05339
2 2S -0.22473 0.98804
3 2PX 0.00000 0.00000 1.00000
4 2PY 0.00000 0.00000 0.00000 0.36398
5 2PZ -0.05434 0.30459 0.00000 0.00000 0.61321
6 2 H 1S -0.01320 -0.01852 0.00000 0.26930 -0.24210
7 3 H 1S -0.01320 -0.01852 0.00000 -0.26930 -0.24210
6 7
6 2 H 1S 0.30732
7 3 H 1S -0.09119 0.30732
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.05339
2 2S -0.22473 0.98804
3 2PX 0.00000 0.00000 1.00000
4 2PY 0.00000 0.00000 0.00000 0.36398
5 2PZ -0.05434 0.30459 0.00000 0.00000 0.61321
6 2 H 1S -0.01320 -0.01852 0.00000 0.26930 -0.24210
7 3 H 1S -0.01320 -0.01852 0.00000 -0.26930 -0.24210
6 7
6 2 H 1S 0.30732
7 3 H 1S -0.09119 0.30732
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.10678
2 2S -0.10639 1.97608
3 2PX 0.00000 0.00000 2.00000
4 2PY 0.00000 0.00000 0.00000 0.72795
5 2PZ 0.00000 0.00000 0.00000 0.00000 1.22641
6 2 H 1S -0.00132 -0.01680 0.00000 0.16424 0.11126
7 3 H 1S -0.00132 -0.01680 0.00000 0.16424 0.11126
6 7
6 2 H 1S 0.61464
7 3 H 1S -0.04163 0.61464
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99775 0.99888 0.99888 0.00000
2 2S 1.83608 0.91804 0.91804 0.00000
3 2PX 2.00000 1.00000 1.00000 0.00000
4 2PY 1.05644 0.52822 0.52822 0.00000
5 2PZ 1.44894 0.72447 0.72447 0.00000
6 2 H 1S 0.83039 0.41520 0.41520 0.00000
7 3 H 1S 0.83039 0.41520 0.41520 0.00000
Condensed to atoms (all electrons):
1 2 3
1 O 7.824444 0.257385 0.257385
2 H 0.257385 0.614637 -0.041629
3 H 0.257385 -0.041629 0.614637
Atomic-Atomic Spin Densities.
1 2 3
1 O 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.339215 0.000000
2 H 0.169607 0.000000
3 H 0.169607 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 18.2650
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1213 YY= -4.2950 ZZ= -5.4175
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.8434 YY= 0.9829 ZZ= -0.1396
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1457 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.5848 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 8.887006225878D+00 E-N=-1.963570297650D+02 KE= 7.451686028138D+01
Symmetry A1 KE= 6.656897033536D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 5.057462452019D+00
Symmetry B2 KE= 2.890427494004D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.243755 28.659911
2 (A1)--O -1.250645 2.380045
3 (B2)--O -0.603166 1.445214
4 (A1)--O -0.445470 2.244529
5 (B1)--O -0.388215 2.528731
6 (A1)--V 0.570748 2.700187
7 (B2)--V 0.708592 2.745955
Orbital energies and kinetic energies (beta):
1 2
1 (A1)--O -20.243755 28.659911
2 (A1)--O -1.250645 2.380045
3 (B2)--O -0.603166 1.445214
4 (A1)--O -0.445470 2.244529
5 (B1)--O -0.388215 2.528731
6 (A1)--V 0.570748 2.700187
7 (B2)--V 0.708592 2.745955
Total kinetic energy from orbitals= 7.451686028138D+01
Leave Link 601 at Wed Feb 19 07:07:17 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l9999.exe)
1\1\ WCSS.WROC.PL-SUPERNOVA-WN720\SP\UMP5-FC\STO-3G\H2O1\LANGNER\19-Fe
b-2014\0\\#P MP5/STO-3G Pop=Full\\Water\\0,1\O\H,1,0.99\H,1,0.99,2,106
.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-74.9643288\MP2=-75.0022821\
MP3=-75.0128009\MP4D=-75.0161936\MP4DQ=-75.0159011\MP4SDTQ=-75.0160681
\MP5=-75.0171729\PUHF=-74.9643288\PMP2-0=-75.0022821\PMP3-0=-75.012800
9\S2=0.\S2-1=0.\S2A=0.\RMSD=2.789e-10\PG=C02V [C2(O1),SGV(H2)]\\@
The cat could very well be man's best friend
but would never stoop to admitting it.
-- Doug Larson
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Feb 19 07:07:17 2014.
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