From owner-chemistry@ccl.net Mon Apr  9 23:12:01 2007
From: "Luis A. Agapito luis.agapito|,|gmail.com" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL: Orientation issue
Message-Id: <-34011-070409183708-2395-ff9BL2kuStsaNs+uyOfqNA[a]server.ccl.net>
X-Original-From: "Luis A. Agapito" <luis.agapito++gmail.com>
Date: Mon, 9 Apr 2007 18:37:04 -0400


Sent to CCL by: "Luis A. Agapito" [luis.agapito##gmail.com]
CCLers, 

I have a calculation with the following route section

p pbc hf gen pseudo=read

and got 4 molecular orientations in the output file, in this order

1. The usual echoing of the input file, at the beginning
2. "Before rotation"
3. "Input orientation"
4. The usual archive at the end

I didn't get the "Standard orientation". Does someone know for sure, in which of the previous orientations the Hamiltonian matrix (extracted from the rwf file) is written?

Thanks

Luis
QTP, Univ. of Florida