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h2o.log
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Entering Gaussian System, Link 0=gdv
Input=h2o.com
Output=h2o.log
Initial command:
/home1/gaussian/g09/D01/g09/l1.exe /home4/jjgoings/Gau-1354.inp -scrdir=/home4/jjgoings/
Entering Link 1 = /home1/gaussian/g09/D01/g09/l1.exe PID= 1355.
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
24-Aug-2013
******************************************
----------------------------------------------------------------------
#P rhf/STO-3G scf(conventional) Iop(3/33=6) Extralinks=L316 Noraff Sym
m=Noint Iop(3/33=1) pop(full)
----------------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/6=3,16=1,25=20,28=1,33=1,116=1/1,2,3,20,16;
4//1;
5/5=1,29=1/2;
6/7=3,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Sat Aug 24 09:52:16 2013, MaxMem= 0 cpu: 0.9
(Enter /home1/gaussian/g09/D01/g09/l101.exe)
-----
title
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H
O 1 r1
H 2 r1 1 a1
Variables:
r1 1.1
a1 104.
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= 1 16 1
AtmWgt= 1.0078250 15.9949146 1.0078250
NucSpn= 1 0 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 0.0000000 2.7928460
AtZNuc= 1.0000000 8.0000000 1.0000000
Leave Link 101 at Sat Aug 24 09:52:18 2013, MaxMem= 33554432 cpu: 0.9
(Enter /home1/gaussian/g09/D01/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.100000
3 1 0 1.067325 0.000000 1.366114
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H 0.000000
2 O 1.100000 0.000000
3 H 1.733624 1.100000 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 1 0 0.000000 0.866812 -0.541782
2 8 0 0.000000 0.000000 0.135446
3 1 0 0.000000 -0.866812 -0.541782
---------------------------------------------------------------------
Rotational constants (GHZ): 615.5709733 333.6970740 216.3922332
Leave Link 202 at Sat Aug 24 09:52:18 2013, MaxMem= 33554432 cpu: 0.1
(Enter /home1/gaussian/g09/D01/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Coordinates in L301:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.866812 -0.541782
2 8 0 0.000000 0.000000 0.135446
3 1 0 0.000000 -0.866812 -0.541782
---------------------------------------------------------------------
FixB: optimizing general contractions.
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
IA= 1 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 2 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 2 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 3 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
LdAtmC: AtmChg= 1.000000 8.000000 1.000000
AtZEff= -1.0000000 -5.6000000 -1.0000000
NEqShl:
1 2 3 4
1 1 4 1 4
2 2 2 2 2
3 3 3 3 3
4 4 1 4 1
NEqBas:
1 2 3 4
1 1 7 1 7
2 2 2 2 2
3 3 3 3 3
4 4 -4 -4 4
5 5 -5 5 -5
6 6 6 6 6
7 7 1 7 1
There are 4 symmetry adapted cartesian basis functions of A1 symmetry.
1 1 7 7 1
2 2 2 2 2
3 3 3 3 3
4 6 6 6 6
There are 0 symmetry adapted cartesian basis functions of A2 symmetry.
There are 1 symmetry adapted cartesian basis functions of B1 symmetry.
5 4 4 4 4
There are 2 symmetry adapted cartesian basis functions of B2 symmetry.
6 1 -7 -7 1
7 5 5 5 5
Order= 1 2 4 3
Reordered character table:
1 2 3 4 5
1 1 1 1 1 1
2 2 1 1 -1 -1
3 4 1 -1 -1 1
4 3 1 -1 1 -1
NEqShl:
1 2 3 4
1 1 4 1 4
2 2 2 2 2
3 3 3 3 3
4 4 1 4 1
NEqBas:
1 2 3 4
1 1 7 1 7
2 2 2 2 2
3 3 3 3 3
4 4 -4 -4 4
5 5 -5 5 -5
6 6 6 6 6
7 7 1 7 1
There are 4 symmetry adapted basis functions of A1 symmetry.
1 1 7 7 1
2 2 2 2 2
3 3 3 3 3
4 6 6 6 6
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 1 symmetry adapted basis functions of B1 symmetry.
5 4 4 4 4
There are 2 symmetry adapted basis functions of B2 symmetry.
6 1 -7 -7 1
7 5 5 5 5
Order= 1 2 4 3
Reordered character table:
1 2 3 4 5
1 1 1 1 1 1
2 2 1 1 -1 -1
3 4 1 -1 -1 1
4 3 1 -1 1 -1
7 basis functions, 21 primitive gaussians, 7 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.0023664507 Hartrees.
IS= 1 IAt= 1 ISR= 1 T=0 IP= 1 IndIP= 1 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 1 IAt= 1 ISR= 1 T=0 IP= 2 IndIP= 2 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 1 IAt= 1 ISR= 1 T=0 IP= 3 IndIP= 3 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 2 IAt= 2 ISR= 1 T=0 IP= 1 IndIP= 4 IndIPD= 0 C= 4.251943D+00 0.000000D+00 NZ=T
IS= 2 IAt= 2 ISR= 1 T=0 IP= 2 IndIP= 5 IndIPD= 1 C= 4.112294D+00 0.000000D+00 NZ=T
IS= 2 IAt= 2 ISR= 1 T=0 IP= 3 IndIP= 6 IndIPD= 2 C= 1.281623D+00 0.000000D+00 NZ=T
IS= 3 IAt= 2 ISR= 2 T=1 IP= 1 IndIP= 7 IndIPD= 0 C= -2.394130D-01 1.675450D+00 NZ=T
IS= 3 IAt= 2 ISR= 2 T=1 IP= 2 IndIP= 8 IndIPD= 1 C= 3.202342D-01 1.053568D+00 NZ=T
IS= 3 IAt= 2 ISR= 2 T=1 IP= 3 IndIP= 9 IndIPD= 2 C= 2.416856D-01 1.669029D-01 NZ=T
IS= 4 IAt= 3 ISR= 1 T=0 IP= 1 IndIP= 10 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 4 IAt= 3 ISR= 1 T=0 IP= 2 IndIP= 11 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 4 IAt= 3 ISR= 1 T=0 IP= 3 IndIP= 12 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
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.
Regular integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Sat Aug 24 09:52:19 2013, MaxMem= 33554432 cpu: 0.7
(Enter /home1/gaussian/g09/D01/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.
Entering OneElI...
Calculate overlap and kinetic energy integrals
NBasis = 7 MinDer = 0 MaxDer = 0
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1.
PRISM was handed 33552060 working-precision words and 10 shell-pairs
IPart= 0 NShTot= 10 NBatch= 3 AvBLen= 3.3
PrSmSu: NxtVal= 2.
*** Overlap ***
1 2 3 4 5
1 0.100000D+01
2 0.384056D-01 0.100000D+01
3 0.386139D+00 0.236704D+00 0.100000D+01
4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
5 0.268438D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
6 -0.209727D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.181760D+00 0.384056D-01 0.386139D+00 0.000000D+00 -0.268438D+00
6 7
6 0.100000D+01
7 -0.209727D+00 0.100000D+01
*** Kinetic Energy ***
1 2 3 4 5
1 0.760032D+00
2 -0.841638D-02 0.290032D+02
3 0.705174D-01 -0.168011D+00 0.808128D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.252873D+01
5 0.147091D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.252873D+01
6 -0.114920D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 -0.397987D-02 -0.841638D-02 0.705174D-01 0.000000D+00 -0.147091D+00
6 7
6 0.252873D+01
7 -0.114920D+00 0.760032D+00
Entering OneElI...
Calculate potential energy integrals
NBasis = 7 MinDer = 0 MaxDer = 0
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1.
PRISM was handed 33551970 working-precision words and 10 shell-pairs
IPart= 0 NShTot= 30 NBatch= 10 AvBLen= 3.0
PrSmSu: NxtVal= 2.
***** Potential Energy *****
1 2 3 4 5
1 0.530020D+01
2 0.123169D+01 0.615806D+02
3 0.297723D+01 0.741082D+01 0.100091D+02
4 0.000000D+00 0.000000D+00 0.000000D+00 0.987588D+01
5 0.182224D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.998755D+01
6 -0.147179D+01 -0.144738D-01 -0.176890D+00 0.000000D+00 0.000000D+00
7 0.106717D+01 0.123169D+01 0.297723D+01 0.000000D+00 -0.182224D+01
6 7
6 0.994404D+01
7 -0.147179D+01 0.530020D+01
****** Core Hamiltonian ******
1 2 3 4 5
1 -0.454017D+01
2 -0.124010D+01 -0.325774D+02
3 -0.290671D+01 -0.757883D+01 -0.920094D+01
4 0.000000D+00 0.000000D+00 0.000000D+00 -0.734714D+01
5 -0.167515D+01 0.000000D+00 0.000000D+00 0.000000D+00 -0.745882D+01
6 0.135687D+01 0.144738D-01 0.176890D+00 0.000000D+00 0.000000D+00
7 -0.107115D+01 -0.124010D+01 -0.290671D+01 0.000000D+00 0.167515D+01
6 7
6 -0.741531D+01
7 0.135687D+01 -0.454017D+01
SVDSVc IOpt= 1 IR=1
SVDSVc V= 5.56D+00 4.23D+00 3.37D+00 1.20D+00
SVDSVc IOpt= 1 IR=3
SVDSVc V= 4.00D+00
SVDSVc IOpt= 1 IR=4
SVDSVc V= 4.41D+00 1.22D+00
TstOVc: Largest diagonal error= 4.44D-16 IB=1 I= 3.
TstOVc: Largest same sym error= 4.02D-16 IB=1 I= 4 J= 1.
TstOVc: Largest diff sym error= 2.77D-17 IB=4 JB=3 I= 7 J= 5.
Orthogonalized basis functions:
1 2 3 4 5
1 0.184280D+00 -0.115290D+00 -0.151484D+00 0.750338D+00 0.000000D+00
2 0.409298D+00 0.409453D+00 0.825858D+00 0.223874D+00 0.000000D+00
3 0.613921D+00 0.136969D+00 -0.499327D+00 -0.904688D+00 0.000000D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 -0.198389D+00 0.840237D+00 -0.404190D+00 0.450201D+00 0.000000D+00
7 0.184280D+00 -0.115290D+00 -0.151484D+00 0.750338D+00 0.000000D+00
6 7
1 0.171557D+00 0.843963D+00
2 0.000000D+00 0.000000D+00
3 0.000000D+00 0.000000D+00
4 0.000000D+00 0.000000D+00
5 0.887853D+00 -0.652306D+00
6 0.000000D+00 0.000000D+00
7 -0.171557D+00 -0.843963D+00
NBasis= 7 RedAO= T EigKep= 6.02D-01 NBF= 4 0 1 2
NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2
Leave Link 302 at Sat Aug 24 09:52:20 2013, MaxMem= 33554432 cpu: 0.5
(Enter /home1/gaussian/g09/D01/g09/l303.exe)
DipDrv: MaxL=1.
DipPsm: J= 1 NJ= 4 MaxL=1 MMat= 4 MaxMat= 4.
DipInt: DoE/N= T F RetVal/Mat= F T Init=T NMatP= 4 IDeriv=0 Min/MaxMlt= 0 1
Entering OneElI...
Multipole integrals L=0 to 1 MinM= 0 MaxM= 3.
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1.
PRISM was handed 33552059 working-precision words and 10 shell-pairs
IPart= 0 NShTot= 10 NBatch= 3 AvBLen= 3.3
PrSmSu: NxtVal= 2.
Multipole matrices IBuc= 518 IX= 1 IJ= 1:
1 2 3 4 5
1 0.000000D+00
2 0.000000D+00 0.000000D+00
3 0.000000D+00 0.000000D+00 0.000000D+00
4 0.248968D+00 0.507919D-01 0.641173D+00 0.000000D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 0.248968D+00 0.000000D+00
6 7
6 0.000000D+00
7 0.000000D+00 0.000000D+00
Multipole matrices IBuc= 518 IX= 2 IJ= 1:
1 2 3 4 5
1 0.163804D+01
2 0.222965D-02 0.000000D+00
3 0.262743D+00 0.000000D+00 0.000000D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.437631D+00 0.507919D-01 0.641173D+00 0.000000D+00 0.000000D+00
6 -0.147399D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 -0.222965D-02 -0.262743D+00 0.000000D+00 0.437631D+00
6 7
6 0.000000D+00
7 0.147399D+00 -0.163804D+01
Multipole matrices IBuc= 518 IX= 3 IJ= 1:
1 2 3 4 5
1 -0.102382D+01
2 0.808810D-02 0.255955D+00
3 -0.106443D+00 0.605855D-01 0.255955D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.255955D+00
5 -0.786914D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.255955D+00
6 0.310448D+00 0.507919D-01 0.641173D+00 0.000000D+00 0.000000D+00
7 -0.186089D+00 0.808810D-02 -0.106443D+00 0.000000D+00 0.786914D-01
6 7
6 0.255955D+00
7 0.310448D+00 -0.102382D+01
Fermi contact integrals:
1 2 3
1 0.628247D+00 0.583158D-01 0.139608D-01
2 0.000000D+00 0.964586D+01 0.000000D+00
3 0.487558D-01 0.322507D+00 0.487558D-01
4 0.000000D+00 0.000000D+00 0.000000D+00
5 0.638583D-01 0.000000D+00 -0.638583D-01
6 -0.498916D-01 0.000000D+00 -0.498916D-01
7 0.139608D-01 0.583158D-01 0.628247D+00
Leave Link 303 at Sat Aug 24 09:52:20 2013, MaxMem= 33554432 cpu: 0.1
(Enter /home1/gaussian/g09/D01/g09/l320.exe)
Enter DskPsm, NBasis= 7 NBas6D= 7 NShell= 4 IDoSP=4.
Out2e will use a cutoff of 1.00D-10
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= 9 I1Cent= 0 NGrid= 0
NMat0= 0 NMatS0= 0 NMatT0= 0 NMatD0= 0 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FoFCou: KetSym=F NOpSet= 2 NOpAb=2 NOp= 1.
FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-11 IAcrcy= 10.
PrismS was handed 33290053 working-precision words and 10 shell-pairs
FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=F PDBF=F HaveZ=F HaveW=F
NIJTC = 3 NIJTAt= 0 NIJTCD= 0 NIJTT = 3
IJTBeg= 1 IJTEnd= 3 KLTBeg= 1 KLTEnd= 3
IPTBeg= 1 IPTEnd= 3 IPTBCv= 1 IPTECv= 3
IZTBeg= 1 IZTEnd= 3 IZTBCv= 1 IZTECv= 3
IWTBeg= 4 IWTEnd= 3 IWTBCv= 4 IWTECv= 3
INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 3
NCel replicated for PrismC: 1
CoulSu: IncDef= 1024 NBBP= 55 NTPThr= 100 NPartT= 1 Incr= 1 LDynOK=F.
CoulSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F.
Enter PrismC: JobTyp=20 DoJE=F Cont=F.
PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 1 UseFst=F UseS4=T IGathr=1.
PrismC was handed 33290020 working-precision words and 10 shell-pairs
IPart= 0 NShTot= 55 NShNF= 55 NShFF= 0 NBatch= 6 AvBLen= 9.2
CoulSu: NxtVal= 2.
228 integrals produced for a total of 228.
Leave Link 320 at Sat Aug 24 09:52:20 2013, MaxMem= 33554432 cpu: 0.1
(Enter /home1/gaussian/g09/D01/g09/l316.exe)
*** Dumping Two-Electron integrals ***
ISMode= 0 Mode= 1 IBase= 1 IBasD= 1 131073
DBase= 0 DBasD= 0 0 IReset= 2 131070
IntCnt= 228 ITotal= 228 NWIIB= 131072 ISym2E=0
I= 6 J= 5 K= 3 L= 1 Int= -0.646935486892D-02
I= 7 J= 3 K= 6 L= 5 Int= 0.646935486892D-02
I= 6 J= 3 K= 5 L= 1 Int= -0.157097552823D-01
I= 7 J= 5 K= 6 L= 3 Int= 0.157097552823D-01
I= 6 J= 1 K= 5 L= 3 Int= -0.157097552823D-01
I= 7 J= 6 K= 5 L= 3 Int= 0.157097552823D-01
I= 5 J= 2 K= 3 L= 1 Int= 0.431716264739D-02
I= 7 J= 5 K= 3 L= 1 Int= -0.442416823463D-01
I= 7 J= 5 K= 3 L= 2 Int= -0.431977301570D-01
I= 6 J= 2 K= 3 L= 1 Int= -0.337293712370D-02
I= 7 J= 6 K= 3 L= 1 Int= -0.483607475515D-01
I= 7 J= 6 K= 3 L= 2 Int= -0.337497656694D-01
I= 5 J= 1 K= 3 L= 2 Int= 0.431977301570D-01
I= 7 J= 3 K= 5 L= 1 Int= 0.442416823463D-01
I= 7 J= 3 K= 5 L= 2 Int= -0.431716264739D-02
I= 6 J= 2 K= 5 L= 1 Int= -0.174492061791D-02
I= 7 J= 6 K= 5 L= 1 Int= -0.253201467582D-01
I= 7 J= 6 K= 5 L= 2 Int= 0.174492061791D-02
I= 6 J= 1 K= 3 L= 2 Int= -0.337497656694D-01
I= 7 J= 3 K= 6 L= 1 Int= -0.483607475515D-01
I= 7 J= 3 K= 6 L= 2 Int= -0.337293712370D-02
I= 6 J= 1 K= 5 L= 2 Int= -0.174492061791D-02
I= 7 J= 5 K= 6 L= 1 Int= 0.253201467582D-01
I= 7 J= 5 K= 6 L= 2 Int= 0.174492061791D-02
I= 5 J= 3 K= 2 L= 1 Int= 0.151911264825D-02
I= 7 J= 2 K= 5 L= 3 Int= -0.151911264825D-02
I= 6 J= 3 K= 2 L= 1 Int= -0.118686087712D-02
I= 7 J= 1 K= 6 L= 3 Int= -0.167383698509D-01
I= 7 J= 2 K= 6 L= 3 Int= -0.118686087712D-02
I= 6 J= 5 K= 2 L= 1 Int= -0.121848685394D-03
I= 7 J= 2 K= 6 L= 5 Int= 0.121848685394D-03
I= 7 J= 2 K= 3 L= 1 Int= 0.117380816382D-01
I= 7 J= 1 K= 3 L= 2 Int= 0.248476056858D-01
I= 7 J= 3 K= 2 L= 1 Int= 0.117380816382D-01
I= 7 J= 2 K= 5 L= 1 Int= 0.666160967826D-02
I= 7 J= 5 K= 2 L= 1 Int= -0.666160967826D-02
I= 7 J= 2 K= 6 L= 1 Int= -0.567057018213D-02
I= 7 J= 1 K= 6 L= 2 Int= -0.178048459516D-02
I= 7 J= 6 K= 2 L= 1 Int= -0.567057018213D-02
I= 7 J= 7 K= 7 L= 7 Int= 0.774605944194D+00
I= 7 J= 7 K= 7 L= 2 Int= 0.186410796921D-01
I= 7 J= 7 K= 7 L= 1 Int= 0.913536836381D-01
I= 7 J= 7 K= 2 L= 2 Int= 0.470723294252D+00
I= 7 J= 7 K= 2 L= 1 Int= 0.178909249709D-01
I= 7 J= 7 K= 1 L= 1 Int= 0.302537888965D+00
I= 7 J= 2 K= 7 L= 2 Int= 0.368310623374D-02
I= 7 J= 2 K= 7 L= 1 Int= 0.409176540855D-02
I= 7 J= 2 K= 2 L= 2 Int= 0.121785323937D+00
I= 7 J= 2 K= 2 L= 1 Int= 0.362634534062D-02
I= 7 J= 2 K= 1 L= 1 Int= 0.178909249709D-01
I= 7 J= 1 K= 7 L= 1 Int= 0.178613187395D-01
I= 7 J= 1 K= 2 L= 2 Int= 0.105864416182D+00
I= 7 J= 1 K= 2 L= 1 Int= 0.409176540855D-02
I= 7 J= 1 K= 1 L= 1 Int= 0.913536836381D-01
I= 2 J= 2 K= 2 L= 2 Int= 0.478506575203D+01
I= 2 J= 2 K= 2 L= 1 Int= 0.121785323937D+00
I= 2 J= 2 K= 1 L= 1 Int= 0.470723294252D+00
I= 2 J= 1 K= 2 L= 1 Int= 0.368310623374D-02
I= 2 J= 1 K= 1 L= 1 Int= 0.186410796921D-01
I= 1 J= 1 K= 1 L= 1 Int= 0.774605944194D+00
I= 7 J= 7 K= 7 L= 6 Int= -0.161483942702D+00
I= 7 J= 6 K= 7 L= 2 Int= -0.584998477875D-02
I= 7 J= 6 K= 7 L= 1 Int= -0.259744428458D-01
I= 7 J= 6 K= 2 L= 2 Int= -0.143396035355D+00
I= 7 J= 6 K= 1 L= 1 Int= -0.967521617537D-01
I= 7 J= 7 K= 6 L= 2 Int= -0.634046769614D-02
I= 7 J= 2 K= 6 L= 2 Int= -0.630798235354D-03
I= 6 J= 2 K= 2 L= 1 Int= -0.630798235354D-03
I= 6 J= 2 K= 1 L= 1 Int= -0.634046769614D-02
I= 7 J= 7 K= 6 L= 1 Int= -0.967521617537D-01
I= 7 J= 1 K= 6 L= 1 Int= -0.259744428458D-01
I= 6 J= 1 K= 2 L= 2 Int= -0.143396035355D+00
I= 6 J= 1 K= 2 L= 1 Int= -0.584998477875D-02
I= 6 J= 1 K= 1 L= 1 Int= -0.161483942702D+00
I= 7 J= 7 K= 7 L= 5 Int= -0.206690021195D+00
I= 7 J= 5 K= 7 L= 2 Int= -0.748763906602D-02
I= 7 J= 5 K= 7 L= 1 Int= -0.256851893880D-01
I= 7 J= 5 K= 2 L= 2 Int= -0.183538555542D+00
I= 7 J= 5 K= 1 L= 1 Int= -0.736154154462D-01
I= 7 J= 7 K= 5 L= 2 Int= -0.811542857186D-02
I= 7 J= 2 K= 5 L= 2 Int= -0.807384922944D-03
I= 5 J= 2 K= 2 L= 1 Int= 0.807384922944D-03
I= 5 J= 2 K= 1 L= 1 Int= 0.811542857186D-02
I= 7 J= 7 K= 5 L= 1 Int= 0.736154154462D-01
I= 7 J= 1 K= 5 L= 1 Int= 0.256851893880D-01
I= 5 J= 1 K= 2 L= 2 Int= 0.183538555542D+00
I= 5 J= 1 K= 2 L= 1 Int= 0.748763906602D-02
I= 5 J= 1 K= 1 L= 1 Int= 0.206690021195D+00
I= 7 J= 7 K= 7 L= 3 Int= 0.235420924324D+00
I= 7 J= 3 K= 7 L= 2 Int= 0.121216129056D-01
I= 7 J= 3 K= 7 L= 1 Int= 0.384154735778D-01
I= 7 J= 3 K= 2 L= 2 Int= 0.313334090226D+00
I= 7 J= 3 K= 1 L= 1 Int= 0.151924563134D+00
I= 7 J= 7 K= 3 L= 2 Int= 0.111191791889D+00
I= 7 J= 2 K= 3 L= 2 Int= 0.223092293692D-01
I= 3 J= 2 K= 2 L= 2 Int= 0.741380320794D+00
I= 3 J= 2 K= 2 L= 1 Int= 0.223092293692D-01
I= 3 J= 2 K= 1 L= 1 Int= 0.111191791889D+00
I= 7 J= 7 K= 3 L= 1 Int= 0.151924563134D+00
I= 7 J= 1 K= 3 L= 1 Int= 0.384154735778D-01
I= 3 J= 1 K= 2 L= 2 Int= 0.313334090226D+00
I= 3 J= 1 K= 2 L= 1 Int= 0.121216129056D-01
I= 3 J= 1 K= 1 L= 1 Int= 0.235420924324D+00
I= 7 J= 7 K= 6 L= 6 Int= 0.456900881346D+00
I= 7 J= 2 K= 6 L= 6 Int= 0.416251747429D-01
I= 7 J= 1 K= 6 L= 6 Int= 0.987623260237D-01
I= 6 J= 6 K= 2 L= 2 Int= 0.111581381856D+01
I= 6 J= 6 K= 2 L= 1 Int= 0.416251747429D-01
I= 6 J= 6 K= 1 L= 1 Int= 0.456900881346D+00
I= 7 J= 7 K= 6 L= 5 Int= 0.257917144297D-01
I= 6 J= 5 K= 1 L= 1 Int= -0.257917144297D-01
I= 7 J= 7 K= 5 L= 5 Int= 0.469762074643D+00
I= 7 J= 2 K= 5 L= 5 Int= 0.416859353217D-01
I= 7 J= 1 K= 5 L= 5 Int= 0.958067976607D-01
I= 5 J= 5 K= 2 L= 2 Int= 0.111581381856D+01
I= 5 J= 5 K= 2 L= 1 Int= 0.416859353217D-01
I= 5 J= 5 K= 1 L= 1 Int= 0.469762074643D+00
I= 7 J= 7 K= 4 L= 4 Int= 0.436750185579D+00
I= 7 J= 2 K= 4 L= 4 Int= 0.415299761164D-01
I= 7 J= 1 K= 4 L= 4 Int= 0.939037685850D-01
I= 4 J= 4 K= 2 L= 2 Int= 0.111581381856D+01
I= 4 J= 4 K= 2 L= 1 Int= 0.415299761164D-01
I= 4 J= 4 K= 1 L= 1 Int= 0.436750185579D+00
I= 7 J= 7 K= 6 L= 3 Int= -0.694174103301D-01
I= 6 J= 3 K= 1 L= 1 Int= -0.694174103301D-01
I= 7 J= 7 K= 5 L= 3 Int= -0.888502334805D-01
I= 5 J= 3 K= 1 L= 1 Int= 0.888502334805D-01
I= 7 J= 7 K= 3 L= 3 Int= 0.454660633876D+00
I= 7 J= 2 K= 3 L= 3 Int= 0.416116114745D-01
I= 7 J= 1 K= 3 L= 3 Int= 0.961930623360D-01
I= 3 J= 3 K= 2 L= 2 Int= 0.111894684044D+01
I= 3 J= 3 K= 2 L= 1 Int= 0.416116114745D-01
I= 3 J= 3 K= 1 L= 1 Int= 0.454660633876D+00
I= 7 J= 6 K= 7 L= 6 Int= 0.514367940583D-01
I= 7 J= 6 K= 6 L= 2 Int= 0.877461249619D-02
I= 7 J= 6 K= 6 L= 1 Int= 0.388578624160D-01
I= 6 J= 2 K= 6 L= 2 Int= 0.244774107734D-01
I= 6 J= 2 K= 6 L= 1 Int= 0.877461249619D-02
I= 6 J= 1 K= 6 L= 1 Int= 0.514367940583D-01
I= 7 J= 6 K= 7 L= 5 Int= 0.474603911822D-01
I= 6 J= 1 K= 5 L= 1 Int= -0.474603911822D-01
I= 7 J= 5 K= 7 L= 5 Int= 0.751032031535D-01
I= 7 J= 5 K= 5 L= 2 Int= 0.964472764176D-02
I= 7 J= 5 K= 5 L= 1 Int= -0.130997385123D-01
I= 5 J= 2 K= 5 L= 2 Int= 0.244774107734D-01
I= 5 J= 2 K= 5 L= 1 Int= 0.964472764176D-02
I= 5 J= 1 K= 5 L= 1 Int= 0.751032031535D-01
I= 7 J= 4 K= 7 L= 4 Int= 0.143566725992D-01
I= 7 J= 4 K= 4 L= 2 Int= 0.741133109803D-02
I= 7 J= 4 K= 4 L= 1 Int= 0.110338886148D-01
I= 4 J= 2 K= 4 L= 2 Int= 0.244774107734D-01
I= 4 J= 2 K= 4 L= 1 Int= 0.741133109803D-02
I= 4 J= 1 K= 4 L= 1 Int= 0.143566725992D-01
I= 7 J= 6 K= 7 L= 3 Int= -0.624061326124D-01
I= 6 J= 1 K= 3 L= 1 Int= -0.624061326124D-01
I= 7 J= 5 K= 7 L= 3 Int= -0.798762072347D-01
I= 5 J= 1 K= 3 L= 1 Int= 0.798762072347D-01
I= 7 J= 3 K= 7 L= 3 Int= 0.103816539543D+00
I= 7 J= 3 K= 3 L= 2 Int= 0.728400946537D-01
I= 7 J= 3 K= 3 L= 1 Int= 0.828052926896D-01
I= 3 J= 2 K= 3 L= 2 Int= 0.136873367327D+00
I= 3 J= 2 K= 3 L= 1 Int= 0.728400946537D-01
I= 3 J= 1 K= 3 L= 1 Int= 0.103816539543D+00
I= 7 J= 6 K= 6 L= 6 Int= -0.135497723524D+00
I= 6 J= 6 K= 6 L= 1 Int= -0.135497723524D+00
I= 7 J= 6 K= 6 L= 5 Int= -0.994515176534D-02
I= 6 J= 5 K= 6 L= 1 Int= 0.994515176534D-02
I= 7 J= 6 K= 5 L= 5 Int= -0.126210768118D+00
I= 6 J= 1 K= 5 L= 5 Int= -0.126210768118D+00
I= 7 J= 6 K= 4 L= 4 Int= -0.122327866494D+00
I= 6 J= 1 K= 4 L= 4 Int= -0.122327866494D+00
I= 7 J= 6 K= 6 L= 3 Int= 0.561783453655D-01
I= 6 J= 3 K= 6 L= 2 Int= 0.378086058444D-01
I= 6 J= 3 K= 6 L= 1 Int= 0.561783453655D-01
I= 7 J= 6 K= 3 L= 3 Int= -0.128060868207D+00
I= 6 J= 1 K= 3 L= 3 Int= -0.128060868207D+00
I= 7 J= 5 K= 6 L= 6 Int= -0.159606184331D+00
I= 6 J= 6 K= 5 L= 1 Int= 0.159606184331D+00
I= 7 J= 5 K= 6 L= 5 Int= -0.928275452613D-02
I= 6 J= 5 K= 5 L= 1 Int= -0.928275452613D-02
I= 7 J= 5 K= 5 L= 5 Int= -0.175365409620D+00
I= 5 J= 5 K= 5 L= 1 Int= 0.175365409620D+00
I= 7 J= 5 K= 4 L= 4 Int= -0.156572529103D+00
I= 5 J= 1 K= 4 L= 4 Int= 0.156572529103D+00
I= 7 J= 5 K= 5 L= 3 Int= 0.640121091849D-01
I= 5 J= 3 K= 5 L= 2 Int= 0.378086058444D-01
I= 5 J= 3 K= 5 L= 1 Int= 0.640121091849D-01
I= 7 J= 5 K= 3 L= 3 Int= -0.163910436673D+00
I= 5 J= 1 K= 3 L= 3 Int= 0.163910436673D+00
I= 7 J= 4 K= 6 L= 4 Int= -0.539985290255D-02
I= 6 J= 4 K= 4 L= 1 Int= -0.539985290255D-02
I= 7 J= 4 K= 5 L= 4 Int= -0.691149653770D-02
I= 5 J= 4 K= 4 L= 1 Int= 0.691149653770D-02
I= 7 J= 4 K= 4 L= 3 Int= 0.439045393675D-01
I= 4 J= 3 K= 4 L= 2 Int= 0.378086058444D-01
I= 4 J= 3 K= 4 L= 1 Int= 0.439045393675D-01
I= 7 J= 3 K= 6 L= 6 Int= 0.259409406824D+00
I= 6 J= 6 K= 3 L= 2 Int= 0.256683969293D+00
I= 6 J= 6 K= 3 L= 1 Int= 0.259409406824D+00
I= 7 J= 3 K= 5 L= 5 Int= 0.262635389483D+00
I= 5 J= 5 K= 3 L= 2 Int= 0.256683969293D+00
I= 5 J= 5 K= 3 L= 1 Int= 0.262635389483D+00
I= 7 J= 3 K= 4 L= 4 Int= 0.254354992853D+00
I= 4 J= 4 K= 3 L= 2 Int= 0.256683969293D+00
I= 4 J= 4 K= 3 L= 1 Int= 0.254354992853D+00
I= 7 J= 3 K= 6 L= 3 Int= -0.263875996753D-01
I= 6 J= 3 K= 3 L= 1 Int= -0.263875996753D-01
I= 7 J= 3 K= 5 L= 3 Int= -0.337745873980D-01
I= 5 J= 3 K= 3 L= 1 Int= 0.337745873980D-01
I= 7 J= 3 K= 3 L= 3 Int= 0.258884456252D+00
I= 3 J= 3 K= 3 L= 2 Int= 0.256633371318D+00
I= 3 J= 3 K= 3 L= 1 Int= 0.258884456252D+00
I= 6 J= 6 K= 6 L= 6 Int= 0.880159089598D+00
I= 6 J= 5 K= 6 L= 5 Int= 0.474444443605D-01
I= 6 J= 6 K= 5 L= 5 Int= 0.785270200877D+00
I= 5 J= 5 K= 5 L= 5 Int= 0.880159089598D+00
I= 6 J= 4 K= 6 L= 4 Int= 0.474444443605D-01
I= 5 J= 4 K= 5 L= 4 Int= 0.474444443605D-01
I= 6 J= 6 K= 4 L= 4 Int= 0.785270200877D+00
I= 5 J= 5 K= 4 L= 4 Int= 0.785270200877D+00
I= 4 J= 4 K= 4 L= 4 Int= 0.880159089598D+00
I= 6 J= 3 K= 6 L= 3 Int= 0.180518387625D+00
I= 5 J= 3 K= 5 L= 3 Int= 0.180518387625D+00
I= 4 J= 3 K= 4 L= 3 Int= 0.180518387625D+00
I= 6 J= 6 K= 3 L= 3 Int= 0.817022591066D+00
I= 5 J= 5 K= 3 L= 3 Int= 0.817022591066D+00
I= 4 J= 4 K= 3 L= 3 Int= 0.817022591066D+00
I= 3 J= 3 K= 3 L= 3 Int= 0.817206295815D+00
Leave Link 316 at Sat Aug 24 09:52:21 2013, MaxMem= 33554432 cpu: 0.0
(Enter /home1/gaussian/g09/D01/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= -75.0195275091533
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 Sat Aug 24 09:52:21 2013, MaxMem= 33554432 cpu: 0.2
(Enter /home1/gaussian/g09/D01/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Unsorted integral processing.
Two-electron integral symmetry not used.
IVT= 265184 IEndB= 151215 NGot= 33554432 MDV= 33551392
LenX= 33289248 LenY= 33550510
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.
Cycle 1 Pass 1 IDiag 1:
E= -74.8825011371372
DIIS: error= 7.55D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.8825011371372 IErMin= 1 ErrMin= 7.55D-02
ErrMax= 7.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-02 BMatP= 3.90D-02
IDIUse=3 WtCom= 2.45D-01 WtEn= 7.55D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.742 Goal= None Shift= 0.000
GapD= 0.742 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.52D-02 MaxDP=1.56D-01 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
E= -74.9403161949980 Delta-E= -0.057815057861 Rises=F Damp=F
DIIS: error= 1.15D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.9403161949980 IErMin= 2 ErrMin= 1.15D-02
ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 3.90D-02
IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01
Coeff-Com: 0.142D+00 0.858D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.126D+00 0.874D+00
Gap= 0.866 Goal= None Shift= 0.000
RMSDP=6.25D-03 MaxDP=2.12D-02 DE=-5.78D-02 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
E= -74.9420697160438 Delta-E= -0.001753521046 Rises=F Damp=F
DIIS: error= 8.81D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.9420697160438 IErMin= 3 ErrMin= 8.81D-04
ErrMax= 8.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-06 BMatP= 1.32D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.81D-03
Coeff-Com: -0.188D-01-0.843D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.186D-01-0.835D-01 0.110D+01
Gap= 0.865 Goal= None Shift= 0.000
RMSDP=5.97D-04 MaxDP=2.06D-03 DE=-1.75D-03 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
E= -74.9420796616166 Delta-E= -0.000009945573 Rises=F Damp=F
DIIS: error= 1.37D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.9420796616166 IErMin= 4 ErrMin= 1.37D-04
ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 5.73D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
Coeff-Com: 0.205D-02 0.273D-02-0.230D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.204D-02 0.272D-02-0.230D+00 0.122D+01
Gap= 0.865 Goal= None Shift= 0.000
RMSDP=1.07D-04 MaxDP=4.39D-04 DE=-9.95D-06 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
E= -74.9420799185373 Delta-E= -0.000000256921 Rises=F Damp=F
DIIS: error= 1.10D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.9420799185373 IErMin= 5 ErrMin= 1.10D-05
ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.54D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.183D-02-0.241D-02 0.211D+00-0.114D+01 0.193D+01
Coeff: -0.183D-02-0.241D-02 0.211D+00-0.114D+01 0.193D+01
Gap= 0.865 Goal= None Shift= 0.000
RMSDP=1.84D-05 MaxDP=6.01D-05 DE=-2.57D-07 OVMax= 0.00D+00
Cycle 6 Pass 1 IDiag 1:
E= -74.9420799227312 Delta-E= -0.000000004194 Rises=F Damp=F
DIIS: error= 2.47D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.9420799227312 IErMin= 6 ErrMin= 2.47D-07
ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-13 BMatP= 1.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.114D-08 0.216D-05 0.575D-03-0.332D-02 0.775D-02 0.995D+00
Coeff: -0.114D-08 0.216D-05 0.575D-03-0.332D-02 0.775D-02 0.995D+00
Gap= 0.865 Goal= None Shift= 0.000
RMSDP=1.51D-07 MaxDP=5.02D-07 DE=-4.19D-09 OVMax= 0.00D+00
Cycle 7 Pass 1 IDiag 1:
E= -74.9420799227320 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.88D-10 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.9420799227320 IErMin= 7 ErrMin= 2.88D-10
ErrMax= 2.88D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-19 BMatP= 5.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.685D-11 0.134D-07-0.719D-06 0.324D-05-0.190D-04-0.107D-02
Coeff-Com: 0.100D+01
Coeff: 0.685D-11 0.134D-07-0.719D-06 0.324D-05-0.190D-04-0.107D-02
Coeff: 0.100D+01
Gap= 0.865 Goal= None Shift= 0.000
RMSDP=2.94D-10 MaxDP=1.07D-09 DE=-7.67D-13 OVMax= 0.00D+00
SCF Done: E(RHF) = -74.9420799227 A.U. after 7 cycles
NFock= 7 Conv=0.29D-09 -V/T= 2.0082
KE= 7.433493334844D+01 PE=-1.945344913975D+02 EE= 3.725511167563D+01
Leave Link 502 at Sat Aug 24 09:52:22 2013, MaxMem= 33554432 cpu: 0.2
(Enter /home1/gaussian/g09/D01/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.26289 -1.20970 -0.54796 -0.43653 -0.38759
Alpha virt. eigenvalues -- 0.47762 0.58814
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -20.26289 -1.20970 -0.54796 -0.43653 -0.38759
1 1 H 1S -0.00459 0.14404 0.45300 -0.32947 0.00000
2 2 O 1S 0.99443 -0.23916 0.00000 -0.09368 0.00000
3 2S 0.02410 0.88574 0.00000 0.47959 0.00000
4 2PX 0.00000 0.00000 0.00000 0.00000 1.00000
5 2PY 0.00000 0.00000 0.60728 0.00000 0.00000
6 2PZ -0.00316 -0.08590 0.00000 0.74743 0.00000
7 3 H 1S -0.00459 0.14404 -0.45300 -0.32947 0.00000
6 7
(A1)--V (B2)--V
Eigenvalues -- 0.47762 0.58814
1 1 H 1S 0.70985 -0.73246
2 2 O 1S 0.11164 0.00000
3 2S -0.66958 0.00000
4 2PX 0.00000 0.00000
5 2PY 0.00000 0.91923
6 2PZ 0.73849 0.00000
7 3 H 1S 0.70985 0.73246
Density Matrix:
1 2 3 4 5
1 1 H 1S 0.66905
2 2 O 1S -0.01630 2.10975
3 2S -0.06108 -0.46560 2.03022
4 2PX 0.00000 0.00000 0.00000 2.00000
5 2PY 0.55020 0.00000 0.00000 0.00000 0.73759
6 2PZ -0.51723 -0.10525 0.56460 0.00000 0.00000
7 3 H 1S -0.15177 -0.01630 -0.06108 0.00000 -0.55020
6 7
6 2PZ 1.13208
7 3 H 1S -0.51723 0.66905
Full Mulliken population analysis:
1 2 3 4 5
1 1 H 1S 0.66905
2 2 O 1S -0.00063 2.10975
3 2S -0.02358 -0.11021 2.03022
4 2PX 0.00000 0.00000 0.00000 2.00000
5 2PY 0.14769 0.00000 0.00000 0.00000 0.73759
6 2PZ 0.10848 0.00000 0.00000 0.00000 0.00000
7 3 H 1S -0.02759 -0.00063 -0.02358 0.00000 0.14769
6 7
6 2PZ 1.13208
7 3 H 1S 0.10848 0.66905
Gross orbital populations:
1
1 1 H 1S 0.87343
2 2 O 1S 1.99829
3 2S 1.87284
4 2PX 2.00000
5 2PY 1.03298
6 2PZ 1.34904
7 3 H 1S 0.87343
Condensed to atoms (all electrons):
1 2 3
1 H 0.669053 0.231960 -0.027586
2 O 0.231960 7.789226 0.231960
3 H -0.027586 0.231960 0.669053
Mulliken charges:
1
1 H 0.126573
2 O -0.253146
3 H 0.126573
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
2 O 0.000000
Electronic spatial extent (au): <R**2>= 19.8176
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.5340 Tot= 1.5340
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.2076 YY= -4.3168 ZZ= -5.3884
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.9033 YY= 0.9875 ZZ= -0.0842
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0092 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0773 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.6491 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.3591 YYYY= -7.9263 ZZZZ= -5.7191 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.1047 XXZZ= -1.5644 YYZZ= -1.9659
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 8.002366450719D+00 E-N=-1.945344913927D+02 KE= 7.433493334844D+01
Symmetry A1 KE= 6.646146650894D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 5.057462452019D+00
Symmetry B2 KE= 2.816004387484D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.262891 28.673863
2 (A1)--O -1.209697 2.456937
3 (B2)--O -0.547965 1.408002
4 (A1)--O -0.436527 2.099933
5 (B1)--O -0.387587 2.528731
6 (A1)--V 0.477619 2.512216
7 (B2)--V 0.588139 2.560392
Total kinetic energy from orbitals= 7.433493334844D+01
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sat Aug 24 09:52:23 2013, MaxMem= 33554432 cpu: 0.4
(Enter /home1/gaussian/g09/D01/g09/l9999.exe)
Test job not archived.
1\1\GINC-BONANZA\SP\RHF\STO-3G\H2O1\JJGOINGS\24-Aug-2013\0\\#P rhf/STO
-3G scf(conventional) Iop(3/33=6) Extralinks=L316 Noraff Symm=Noint Io
p(3/33=1) pop(full)\\title\\0,1\H\O,1,1.1\H,2,1.1,1,104.\\Version=ES64
L-G09RevD.01\State=1-A1\HF=-74.9420799\RMSD=2.935e-10\Dipole=0.4755813
,0.,-0.3715648\Quadrupole=0.2394177,-0.6715827,0.432165,0.,0.3865337,0
.\PG=C02V [C2(O1),SGV(H2)]\\@
I am not a vegetarian because I love animals;
I am a vegetarian because I hate plants.
-- A. Whitney Brown
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
File lengths (MBytes): RWF= 5 Int= 1 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Sat Aug 24 09:52:23 2013.