Subject: Problem with Gaussian Scan

From: "C.F. Matta" <[email-masked]>
Date: Tue, 30 Jun 1998 02:47:31 -0400 (EDT)

Hi everybody,

  I am trying to perform a potential energy surface scan using Gaussian94.
It is the first time I try this option and the manual is not very clear as
to how should one handle the following situation:

1. I optimized the z-matrix keeping three torsion angles as constants
   (froozen).

2. I want to use the optimized geometry from the check point file as an
   input to the potential energy scan BUT would like to keep ONE of the
   previously frozen torsions as it is, while perform the PES on the TWO
   others. Below, please find my input (com) file and the error message I 
   get in my (log) file.  

                      INPUT (COM) FILE

# rhf/3-21g scan  opt=(AddRedundant, readfc) scf=direct
scf=tight geom=modify geom=(noangle, nodistance)

Diacetyl glycoluril model (with demethylated Nitrogens), June 1998.

0 1

tor5      180.0  11 30.0
tor17    180.0  11 30.0

		ERROR MESSAGE IN THE LOG FILE

----------------------------------------------------------------------
 # rhf/3-21g* scan opt=(AddRedundant, readfc) scf=direct 6d scf=tight g
 eom=modify geom=(noangle, nodistance)
 ----------------------------------------------------------------------
 Unrecognized IType=10.
 Error termination via Lnk1e in /usr/people/gauss/g94/l1.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.6 seconds.
 File lengths (MBytes):  RWF=   44 Int=    0 D2E=    0 Chk=    5 Scr=    1

  I would much appreciate your help, and will summarize for future
reference. Thank you very much, and have a good day.

	Cherif Matta

	Graduate student
	Chemistry Dept.
	McMaster University
	Hamilton, Ontario
	Canada L8S 4M1