Subject: Z-matrix orientation and standard orientation

From: angelo vargas <vargas)at(chem.ethz.ch>
Date: Wed, 14 Jul 2004 14:33:23 +0200

Hallo
I have a small problem with G98.
it happens that two jobs with an identical route sections produce in one 
case both Z-matrix and standard orientations, 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.....
Both initial Z-matrixes contain dummies and geometrical constraints.

The route sections (identical) are

JOB 1

Gaussian 98:  HP-PARisc-HPUX-G98RevA.7 11-Apr-1999
                     13-Jul-2004
  **************************************************
  ------------------------------------------------------------
  # 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;

JOB 2

**************************************************
  Gaussian 98:  HP-PARisc-HPUX-G98RevA.7 11-Apr-1999
                     13-Jul-2004
  **************************************************
  ------------------------------------------------------------
  # 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;

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
________________________________________________________________________