Subject: Gaussian 98: ERROR using Stable=(Symm, Opt)

From: "Kiniu WONG \(Kin-Yiu\)" <[email-masked]>
Date: Mon, 22 Jan 2001 02:28:51 +0800

Dear all,

    From the manual of Gaussian, we can retain orbital symmetry constraints
during calculations of SCF by SCF=Symm.  However, when I stabilize the
wavefunction with symmetry restrictions (Stable=(opt, Symm)), I get an
error.  The input and output file are given below.  What's wrong with it?
Thanks for any kind of help in advance!

Best wishes,
Kiniu

----
Kiniu WONG (Kin-Yiu)
Undergraduate student
Department of Physics
The Chinese University of Hong Kong
Email: [email-masked]  or  [email-masked]

Input:
%rwf=/usr/tmp/temp
%int=/usr/tmp/temp
%d2e=/usr/tmp/temp
%scr=/usr/tmp/temp
%chk=/usr/tmp/temp
%Mem=400MB

#P UHF/6-31G(d) SCF=(Tight, Direct, Symm, MaxCycle=128) MaxDisk=3GB
Stable=(Opt, Symm)

Alq3 stablising wavefunction with scf and stable symmetry : test

0 1
Be

Output:
 Projected INDO Guess.
 <S**2> of initial guess= 0.0000
 Leave Link  401 at Mon Jan 22 01:54:55 2001, MaxMem=   52428800 cpu:
3.1
 (Enter /usr/local/g98/l503.exe)
 TCache will use  52165852 words for buffer space.
 REAL UHF PROCEDURE
 ******************
 STEEPEST DESCENT
                          METHOD B
 TAU(0)= 0.3000      MAX. DEGREE OF SEARCH POLYNOMIAL= 9
 ************************************************************************
 CYC PT     ELECTRONIC ENERGY   CONVERGENCE PTS/DEG  LAMBDA     (DE/DL)
 ************************************************************************
 Illegal range for read:  IUnit= 10 Address=         0 Length=
131072 File length=               0.
 Error termination in NtrErr:
 NtrErr called from NtrIO.