From owner-chemistry@ccl.net Sat Dec 31 18:46:00 2011
From: "quartarolo_._unical.it" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL:G: TDDFT IRIDIUM COMPLEXES
Message-Id: <-46102-111231164446-7699-FqCPfZB23ZySwGnzasRVgg[a]server.ccl.net>
X-Original-From: quartarolo~~unical.it
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Date: Sat, 31 Dec 2011 22:44:35 +0100
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Sent to CCL by: quartarolo*|*unical.it
Ciao Enrico,
in your input file (opt freq td rhf/gen ..) you are trying to do the  
optimization of the first excited singlet state and a frequency  
calculation. Is this you really want?
For this job, G03 doens't have analytical gradients. In my experience,  
firstly you should give the coordinates in a z-matrix form. But since  
the number of your internal coordinates is 177, above the limit of 50,  
your calculation is not possible.
You should try with Gaussian09.
If you don't need to optimize the excited state (as I suppose), but  
only the ground state, remove the keyword td. After that, you have the  
optimized geometry and eventually real positive frequencies. Now you  
can run the TD calculation with the optimized new coordinates.
Other two notes:
1) the latest geometry, you posted, it is almost planar! The first was  
reasonable.
2) in your input file you didn't specify any basis set for C, N, and  
H. I'm not sure if the default is the 3-21G.

best regards

Happy New Year to all CCLers

Quartarolo Domenico
University of Calabria, Italy

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