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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.6216326.nova/g09--23142-PcVgNbfmUkg23144/Gau-23146.inp" -scrdir="/lustre/scratch/tmp/pbs.6216326.nova/g09--23142-PcVgNbfmUkg23144/"
Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1.exe PID= 23147.
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 MP4(SDQ)/STO-3G Density Pop=(Full,NaturalOrbitals)
-----------------------------------------------------
1/30=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/6=3,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=4,15=1/13;
11/28=-12,32=3,42=3/11;
10/5=9,13=10/2;
6/7=3,22=-1,31=1/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Feb 19 07:08:26 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 07:08:26 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 07:08:26 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 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Feb 19 07:08:26 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 07:08:26 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 07:08:26 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:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Feb 19 07:08:26 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=823030.
IVT= 20173 IEndB= 20173 NGot= 235929600 MDV= 235909005
LenX= 235909005 LenY= 235908123
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= 3.91D-02 BMatP= 3.91D-02
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
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= 4.76D-04 BMatP= 3.91D-02
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
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= 7.94D-06 BMatP= 4.76D-04
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
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= 2.20D-07 BMatP= 7.94D-06
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
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= 9.42D-09 BMatP= 2.20D-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
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= 7.27D-13 BMatP= 9.42D-09
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
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= 4.69D-19 BMatP= 7.27D-13
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
RMSDP=2.79D-10 MaxDP=8.85D-10 DE=-1.88D-12 OVMax= 0.00D+00
SCF Done: E(RHF) = -74.9643287913 A.U. after 7 cycles
NFock= 7 Conv=0.28D-09 -V/T= 2.0060
KE= 7.451686028138D+01 PE=-1.963570297689D+02 EE= 3.798883447035D+01
Leave Link 502 at Wed Feb 19 07:08:26 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
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
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 07:08:26 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l804.exe)
Closed-shell transformation, MDV= 235929600 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 235822771
LASXX= 45 LTotXX= 45 LenRXX= 45
LTotAB= 99 MaxLAS= 672 LenRXY= 672
NonZer= 816 LenScr= 785920 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 786637
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=0 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.
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
Leave Link 804 at Wed Feb 19 07:08:26 2014, MaxMem= 235929600 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l913.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 DD3R+UMP44R for 1st iteration, S=T.
Using DD3R+UMP44R for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=801883.
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.
UMP4 with singles,doubles and quadruples
========================================
DD1Dir will call FoFMem 1 times, MxPair= 20
NAB= 10 NAA= 0 NBB= 0.
Largest amplitude= 5.85D-02
Performing MP4 gradient calculation.
DD1Dir will call FoFMem 1 times, MxPair= 20
NAB= 10 NAA= 0 NBB= 0.
MP4(R+Q)= 0.29245531D-03
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
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.75012100008D+02 E(CISD,4)= -0.75015749241D+02
Largest amplitude= 7.45D-02
Discarding MO integrals.
Leave Link 913 at Wed Feb 19 07:08:27 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1111.exe)
Selected functions:
Compute SDQ-MP4 2PDM.
IO1PDM= 0 IOW= 0 IO2PDM= 0.
MDV= 235929600.
Frozen-core window: NFC= 1 NFV= 0.
Leave Link 1111 at Wed Feb 19 07:08:52 2014, MaxMem= 235929600 cpu: 24.8
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1002.exe)
Minotr: Closed shell wavefunction.
Computing MP4 derivatives.
Using Z-Vector for PSCF gradient.
Skipping F1 and S1 gradient terms here.
Frozen-core window.
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
Using symmetry in CPHF.
Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 235929566 using IRadAn= 0.
Keep R1 ints in memory in symmetry-blocked form, NReq=804224.
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.
Solving linear equations separately, MaxMat= 0.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=1.25D-02 Max=3.69D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=2.76D-03 Max=7.25D-03 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.91D-04 Max=5.39D-04 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=9.14D-07 Max=2.89D-06 NDo= 1
LinEq1: Iter= 4 NonCon= 0 RMS=7.74D-21 Max=1.61D-20 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 4 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Leave Link 1002 at Wed Feb 19 07:08:52 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= 0 IROHF=0.
**********************************************************************
Population analysis using the MP4 density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state is 1-A1.
Natural Orbital Coefficients:
1 2 3 4 5
Eigenvalues -- 2.00000 1.99841 1.99797 1.97688 1.97342
1 1 O 1S 1.00133 0.00000 0.22327 0.03595 0.00000
2 2S -0.00417 0.00000 -1.00052 0.01256 0.00000
3 2PX 0.00000 1.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.60184
5 2PZ -0.01351 0.00000 -0.29810 0.71340 0.00000
6 2 H 1S -0.00460 0.00000 0.02364 -0.33680 0.44759
7 3 H 1S -0.00460 0.00000 0.02364 -0.33680 -0.44759
6 7
Eigenvalues -- 0.02693 0.02639
1 1 O 1S 0.00000 0.12671
2 2S 0.00000 -0.82458
3 2PX 0.00000 0.00000
4 2PY -0.97739 0.00000
5 2PZ 0.00000 0.74295
6 2 H 1S 0.80824 0.77196
7 3 H 1S -0.80824 0.77196
Density Matrix:
1 2 3 4 5
1 1 O 1S 2.10791
2 2S -0.45653 2.01834
3 2PX 0.00000 0.00000 1.99841
4 2PY 0.00000 0.00000 0.00000 0.74052
5 2PZ -0.10686 0.59756 0.00000 0.00000 1.19858
6 2 H 1S -0.02003 -0.07237 0.00000 0.51032 -0.47380
7 3 H 1S -0.02003 -0.07237 0.00000 -0.51032 -0.47380
6 7
6 2 H 1S 0.65407
7 3 H 1S -0.17182 0.65407
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.10791
2 2S -0.10806 2.01834
3 2PX 0.00000 0.00000 1.99841
4 2PY 0.00000 0.00000 0.00000 0.74052
5 2PZ 0.00000 0.00000 0.00000 0.00000 1.19858
6 2 H 1S -0.00100 -0.03282 0.00000 0.15562 0.10888
7 3 H 1S -0.00100 -0.03282 0.00000 0.15562 0.10888
6 7
6 2 H 1S 0.65407
7 3 H 1S -0.03922 0.65407
Gross orbital populations:
1
1 1 O 1S 1.99785
2 2S 1.84463
3 2PX 1.99841
4 2PY 1.05175
5 2PZ 1.41633
6 2 H 1S 0.84552
7 3 H 1S 0.84552
Condensed to atoms (all electrons):
1 2 3
1 O 7.847621 0.230669 0.230669
2 H 0.230669 0.654072 -0.039220
3 H 0.230669 -0.039220 0.654072
Mulliken charges:
1
1 O -0.308959
2 H 0.154480
3 H 0.154480
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
Electronic spatial extent (au): <R**2>= 18.4270
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.5600 Tot= 1.5600
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1350 YY= -4.4439 ZZ= -5.4728
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7845 YY= 0.9067 ZZ= -0.1222
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0300 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0368 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.4740 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.2862 YYYY= -7.1398 ZZZZ= -5.1054 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.8948 XXZZ= -1.4317 YYZZ= -1.8456
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 8.887006225878D+00 E-N=-1.962739424944D+02 KE= 7.455745139612D+01
Symmetry A1 KE= 6.658344177303D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 5.053429191312D+00
Symmetry B2 KE= 2.920580431782D+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
Total kinetic energy from orbitals= 7.451686028138D+01
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Feb 19 07:08:52 2014, MaxMem= 235929600 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l9999.exe)
1\1\ WCSS.WROC.PL-SUPERNOVA-WN448\SP\RMP4SDQ-FC\STO-3G\H2O1\LANGNER\19
-Feb-2014\0\\#P MP4(SDQ)/STO-3G Density Pop=(Full,NaturalOrbitals)\\Wa
ter\\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\MP4
DQ=-75.0159011\MP4SDQ=-75.0160137\RMSD=2.789e-10\Dipole=0.4901773,0.,0
.3693751\Quadrupole=0.1861884,-0.5832328,0.3970443,0.,-0.3676709,0.\PG
=C02V [C2(O1),SGV(H2)]\\@
ERWIN WITH HIS PSI CAN DO
CALCULATIONS QUITE A FEW.
BUT ONE THING HAS NOT BEEN SEEN
JUST WHAT DOES PSI REALLY MEAN.
-- WALTER HUCKEL, TRANS. BY FELIX BLOCH
Job cpu time: 0 days 0 hours 0 minutes 25.8 seconds.
File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Feb 19 07:08:52 2014.
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