From owner-chemistry@ccl.net Fri Dec 14 19:25:00 2007
From: "Roman D. Gorbunov rgorbuno/a\aecom.yu.edu"
To: CCL
Subject: CCL:G: Overtone Frequency Calculations in Gaussian
Message-Id: <-35858-071214192320-31940-Su6PSnpgL+44fomx1Q5LfQ!A!server.ccl.net>
X-Original-From: "Roman D. Gorbunov"
Date: Fri, 14 Dec 2007 19:23:16 -0500
Sent to CCL by: "Roman D. Gorbunov" [rgorbuno]=[aecom.yu.edu]
Dear CCL Subscribers,
I need to calculate overtone anharmonicities with the Gaussian. Trying to do that I have included the following keywords into my input file:
#B3LYP/6-31+G(d) GFINPUT IOP(7/33=1) Freq=(HPModes,Anharmonic)
And i cannot get the "Normal Termination". The calculations stop with the following message:
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**** Warning!!: The largest alpha MO coefficient is 0.71988579D+02
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 148451441.
There are 51 degrees of freedom in the 1st order CPHF.
48 vectors were produced by pass 0.
AX will form 48 AO Fock derivatives at one time.
48 vectors were produced by pass 1.
--------------------------------------------------------------
It should be mentioned that the problem is related with the "Anharmonic" keyword (since without it I get the "Normal Termination").
Could you pleas help with this problem?
Roman