CCL:G: Gaussian optimization problem
- From: "Chin Hung Lai" <chlai125%csmu.edu.tw>
- Subject: CCL:G: Gaussian optimization problem
- Date: Mon, 30 Apr 2012 21:53:48 -0400
Sent to CCL by: "Chin Hung Lai" [chlai125]*[csmu.edu.tw]
Dears all:
I just brought Gaussian 09 for windows and installed in my computer. But there
was something wrong happened as I used CCSD/AUG-cc-pVTZ to calculate the
geometry of H2. My input file and output files could be seen below:
the input file:
%chk=H2.chk
%mem=1500MB
%nproc=1
#p ccsd(maxcycles=950)/AUG-cc-pVTZ scf=direct optcyc=5
opt=(grad,noeigen)
Geometry of H2
0,1
H
H 1 r1
r1=0.7070
the complete output file
Entering Link 1 = C:\G09W\l1.exe PID= 912.
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This is part of the Gaussian(R) 09 program. It is based on
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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,
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trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
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---------------------------------------------------------------
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.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, 2010.
******************************************
Gaussian 09: IA32W-G09RevC.01 23-Sep-2011
01-May-2012
******************************************
%chk=H2.chk
%mem=1500MB
%nproc=1
Will use up to 1 processors via shared memory.
----------------------------------------------------------------------
#p ccsd(maxcycles=950)/AUG-cc-pVTZ scf=direct optcyc=5 opt=(grad,noeig
en)
----------------------------------------------------------------------
1/6=5,10=7,11=1,18=40,38=1/1,3;
2/12=2,17=6,18=5,29=3,40=1/2;
3/5=16,6=1,7=10,11=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=7,6=950,15=1/13;
11/28=-8,29=200,42=3/11;
10/5=6/2;
6/7=2,8=2,9=2,10=2/1;
7/12=7,29=1/1,2,3,16;
1/6=5,10=7,11=1,18=40/3(2);
2/29=3/2;
99//99;
2/29=3/2;
3/5=16,6=1,7=10,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=7,6=950,15=1/13;
11/28=-8,29=200,42=3/11;
10/5=6/2;
7/12=7/1,2,3,16;
1/6=5,11=1,18=40/3(-9);
2/29=3/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
Leave Link 1 at Tue May 01 09:35:08 2012, MaxMem= 196608000 cpu: 0.0
(Enter C:\G09W\l101.exe)
--------------
Geometry of H2
--------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
H
H 1 r1
Variables:
r1 0.707
NAtoms= 2 NQM= 0 NQMF= 0 NMMI= 2 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
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
Leave Link 101 at Tue May 01 09:35:08 2012, MaxMem= 196608000 cpu: 0.0
The information for my computer is
11.2" iMac
CPU: Intel Core i3(3.2 GHz)
no. of Processes: 2
RAM: 8 GB
Operating Sytem: Mac OS X 10.6.8 + Windows XP SP3
Please give me your hands
Sincerely yours
Chin-Hung Lai 2012,05,01