Subject: Oniom Method in G98

From: 이진혁 <[email-masked]>
Date: Thu, 26 Apr 2001 15:41:13 +0900

Hello CCLers,

I would like to calculate the energy of Alanine dipeptide 
by using Oniom method in G98. But I had a error.
My input file is as follows.

# ONIOM(b3lyp/6-31g:/rHF/3-21g:rhf/sto-3g) Opt Test scf=direct opt=addredundant

aladi0_0

0 1
  C
  H    1 r2
  H    1 r3    2 a3
  H    1 r4    2 a4    3 d4
  C    1 r5    2 a5    3 d5 0 Me H
  O    5 r6    1 a6    2 d6 0 Me
  N    5 r7    1 a7    2 d7 0 Lo H
  H    7 r8    5 a8    1 d8 0 Lo
  C    7 r9    5 a9    1 d9 0 Lo
  H    9 r10    7 a10    5 d10 0 Lo
  C    9 r11    7 a11    5 d11 0 Lo
.
.
.

The error message of output is 

 ONIOM: saving gridpoint 1
 ONIOM: restoring gridpoint 6
 ONIOM: calculating energy.
 E23456=    -39.975185597776   -150.938892654677    -40.509698000197
           -152.051306592457   -486.521626565230
 EInt=      -.861910533745
 ONIOM: extrapolated energy =    -488.168552905431
 Recover reactant geometry.  Energy =  -.48816855D+03

 Symbolic Z-matrix:
 End of file in GetChg.
 Error termination via Lnk1e in /usr/local/g98/l101.exe.

What meaning is "End of file in GetChg"? or Do i have a error of
input file using Oniom method? Somebody help me!!!

Thx in advance.

============================================================
Jinhyuk Lee                 Email: [email-masked]
School of Chemistry    Tel:   82-2-879-2721
Seoul National University
Seoul, Korea
============================================================