Gaussian problem, standard orientation VS Z-matrix orientation
- From: angelo vargas <vargas.-at-.chem.ethz.ch>
- Organization: ETHZ
- Subject: Gaussian problem, standard orientation VS Z-matrix
orientation
- Date: Wed, 21 Jul 2004 12:24:04 +0200
Hallo
I am posting this question for the second time since I got no solution yet.
Using Gaussian it happens that two geometry optimiz. jobs with an
identical route section produce in the output in one case both the
Z-matrix and the Standard Orientation, at every optimiz. step, while in
the other case only the Standard Orientation (with loss of infos of the
original form of the Z-mat).
Explicit addition of IOP(2/11=0) that should force printout of both
Z-matrix and Standard Orientations (at every opt step) does not help. I
can patch the problem I guess but would like to know what is the
control
procedure for matrix output, how can I control what infos i get in the
output?
Both initial Z-matrixes contain dummies and geometrical constraints.
The route section for both jobs that produce different outputs are:
Gaussian 98: HP-PARisc-HPUX-G98RevA.7 11-Apr-1999
13-Jul-2004
**************************************************
------------------------------------------------------------
#P HF/STO-3g Opt=Z-Matrix gfinput gfprint IOP(6/7=3) pop=full
------------------------------------------------------------
1/10=7,18=40,38=1/1,3;
2/17=6,18=5/2;
3/11=9,24=11,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4/2;
6/7=3,28=1/1;
7/29=1/1,2,3,16;
1/10=7,18=40/3(1);
99//99;
2//2;
3/11=9,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,38=4/2;
7//1,2,3,16;
1/18=40/3(-5);
2//2;
6/7=3,19=2,28=1/1;
99/9=1/99;
Is it not possible to have a clear way to have Gaussian, without
ambiguity, always produce the desired information in the output?
Thanks
Angelo
_______________________________________________________________________
Angelo Vargas
Institute for Chemical and Bio Engineering
Swiss Federal Institute of Technology (ETHZ)
ETH Hvnggerberg, Telefon: 0041/1/633 42 32, Room HCl E 129
Z|rich - Switzerland Fax: 0041/1/632 11 63
E-mail: vargas.-at-.chem.ethz.ch
________________________________________________________________________