Subject: CCL: G94 FOpt crash.

From: "James A.Lumley" <[email-masked]>
Date: Wed, 13 May 1998 16:51:02 +0100

Hi.

I am running a series of single point G94 calculations using the 6-31G*
basis set. One compound only requires extra ECP and radii to be defined
in the input file (contains iodine) and this calculation runs fine.

However, when i run a Geometry optimisation calculation to check my ECP
are working fine, just adding FOpt into the input file, it will no
longer run. The error given is that the radii is not specified.

Below is a simple script for diatomic iodine which will run if you
remove the FOpt keyword, but crashes if it is included.

Any ideas what causes this?
Input file attached below.

Thanks
-- 
James

**************************************************************

   mailto:[email-masked]
   Chem Dept, Uni of Reading, Whiteknights
   RG6 6AD UK Ph: (0118) 9875123 ext.7415

**************************************************************
$ RunGauss
%Chk=molec_iodine.chk
# HF/6-31G* FOpt ExtraBasis
# Pop=(Reg,ChelpG,ReadRadii)
# SCF=Direct Geom=(NoDistance,NoAngle)

Gaussian generated by Cerius2

0 1   
  I                                                    
  I    1      r2                                       

  r2        2.764000

I 0
S   4   1.0
42297.957     0.0165457
6375.1354     0.1164656
1447.6218     0.4309597
390.94964     0.5667813
S   3   1.0
582.20124    -0.1144000
67.838092     0.6457644
29.640666     0.4265016
S   3   1.0
54.589064    -0.2773274
10.070202     0.8671635
4.5676679     0.2890370
S   3   1.0
8.8441340     0.3569170
2.0968138    -0.8254301
0.98611692   -0.3901444
S   2   1.0
1.5207770     0.2698431
0.27302449   -0.7625119
S   1   1.0
0.10795603    1.0000000 
P   4   1.0
1997.5692     0.0239358
470.17426     0.1641003
147.12001     0.4915455
51.632190     0.4795349
P   3   1.0
158.66544    -0.0253934
21.085556     0.4791351
8.3903226     0.5879478
P   3   1.0
3.5785818     0.4341764
1.6034530     0.5290721
0.70343694    0.1113815
P   2   1.0
0.41515416   -0.3908686
0.17098833   -0.5190582
P   1   1.0
0.06856211    1.0000000 
D   4   1.0
238.44881     0.0382347
69.545921     0.2205252
24.677895     0.5210939
9.0881485     0.4279063
D   3   1.0
5.9337495     0.2777183
2.2186322     0.5733560
0.80937642    0.3207317
D   1  1.0
0.266   1.000
****

53  2.00