Subject: Re: CCL:2 unrelated questions;correction

From: "Dr. Rudolf Herrmann" <[email-masked]>
Date: Thu, 29 May 1997 21:14:03 GMT

Dear Dr. Shapiro,
in the message I sent you some minutes before, I was too rapid in 
scanning your input matrix. Atom nr. 9 is not a mistake. But as atoms 
14 - 8 -7 -1 lie almost on a straight line, you should not use this 
set to define atom nr. 14. I rapidly designed a phenylacetylene from 
the scratch using HYPERCHEMs model builder and this is the z-matrix I 
got which MOPAC should also accept:

C     00000.0000 0  00000.0000 0  00000.0000 0 0 0 0
C     00001.4066 1  00000.0000 0  00000.0000 0 1 0 0
C     00001.4054 1  00120.0704 1  00000.0000 0 2 1 0
C     00001.4049 1  00120.0669 1  00000.0000 1 3 2 1
C     00001.4049 1  00119.9254 1  00000.0000 1 4 3 2
C     00001.4051 1  00120.0482 1  00000.0000 1 5 4 3
C     00001.4263 1  00120.3081 1  00179.9997 1 1 2 3
C     00001.2042 1  00179.7105 1  00000.0313 1 7 1 6
H     00001.0515 1  00120.3258 1  00179.9993 1 2 1 6
H     00001.0511 1  00119.9968 1  00180.0016 1 3 2 1
H     00001.0509 1  00120.0457 1  00180.0012 1 4 3 2
H     00001.0510 1  00119.9880 1  00180.0009 1 5 4 3
H     00001.0515 1  00119.6299 1  00180.0000 1 6 5 4
H     00001.0120 1  00179.9096 1  00359.8138 1 8 7 6

Sorry for my mistake. Hope this helps.
Yours sincerely,
R.Herrmann.

Dr. Rudolf Herrmann
Institut fuer Organische Chemie und Biochemie der 
Technischen Universitaet Muenchen
Lichtenbergstr. 4
D-85747 Garching
Tel. + 49 - 89 - 28913325
Fax  + 49 - 89 - 28912727