From owner-chemistry-: at :-ccl.net Tue Mar 13 14:14:01 2012
From: "Vera Cathrine vera.cathrine#%#yahoo.com" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL:G: G09: ONIOM error: Maximum number of microiterations cycles exceeded!
Message-Id: <-46479-120313130031-11043-/7FbA/XPK+YXQN80/Q18LA(-)server.ccl.net>
X-Original-From: "Vera  Cathrine" <vera.cathrine|*|yahoo.com>
Date: Tue, 13 Mar 2012 13:00:30 -0400


Sent to CCL by: "Vera  Cathrine" [vera.cathrine ~ yahoo.com]
Hello All,

I would like to perform a geometry optimization using ONIOM (QM/MM) method and electronic embedding (EE). To achieve convergence I have first optimized my system using mechanical embedding (ME). The ME optimization terminated normally. Then I tried to optimize the geometry with the same method but with electronic embedding (EE). I am encountering the following error:

ONIOM: Microiterations cycle   26 out of a maximum of  25
 Maximum number of microiterations cycles exceeded!
 Terminating job.
 Error termination via Lnk1e in /usr/local/gaussian/g09/l120.exe at Tue Mar 13 17:17:49 2012.


my route section reads as 
 #p oniom(pm3:amber)=embed geom=connectivity opt=(quadmac,maxstep=10,ma
 xcycle=512) iop(2/15=3) nosymm


I also tried to change some default optimization criteria but all failed. 
I would thank you for any suggestion to fix this error.
Best wishes,
Vera