Subject: Re: CCL:Gaussian: standard disorientation

From: Daniel Kost <[email-masked]>
Date: Tue, 5 Apr 1994 09:55:18 +0300 (IDT)

On Mon, 4 Apr 1994, Dawn Friedman wrote:

>   
>   Does anyone remember offhand how to keep G90 et al from taking a
> nearly-flat molecule and rotating it into a "standard orientation" so
> that I can't see which are the pi coefficients in the aromatic ring?
> I know that true symmetry does not apply, but you can still look at those
> out-of-ring-plane orbitals and think about them as pi -- if you can
> figure out which ones they are!  If the molecule remained in the position
> it was z-matrixed in (which is reflected in the first set of cartesians)
> there'd be a nice set of .00000 coefficients in the px and py rows.
> As it is, it's one big jumble.
>   
>   Many thanks,
>   Dawn
>   [email-masked]
> 
> 

Dawn,
All you need to do to keep the original Z-matrix orientation is to 
include the word "NOSYM" in your #-card.  The payoff is that you loose 
whatever advantages the molecular symmetry gave you in terms of 
computation time. 
Daniel Kost