Here is the output
**
***************************** *************
Gaussian 03: AM64L-G03RevD.01 13-Oct-2005
6-Nov-2017
***************************** *************
%chk=agua.nmr.chk
%nprocshared=2
Will use up to 2 processors via shared memory.
%mem=200mw
----------------------------- ------------------------------ -----------
#p nmr(spinspin,readatoms) maxdisk=1GB int=ultrafine pw91pw91/gen pop=
full gfprint gfinput iop(6/7=3,99/18=-1,99/10=512)
----------------------------- ------------------------------ -----------
QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
#p nmr(spinspin,readatoms) maxdisk=1GB i
'
Last state="NMR2"
TCursr=32789 LCursr= 16
Error termination via Lnk1e in /home/fuganti/softwares/ gaussian/g03/l1.exe at Mon Nov 6 20:20:05 2017.
Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds.
File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1
**
The error is in the 'readatoms' option
If I remove this option
Thanks
-------
Otávio Fuganti
Doutorando em Química
Universidade Federal do Paraná
Setor de Ciências Exatas
Departamento de Química
Laboratório de Química Inorgânica Aplicada
P. Box 19032, 81531-980 Curitiba PR / Brasil
Celular: +55(41)91956737
Comercial: +55(41)33613181
Email: zoxfuganti**yahoo.com.br
otavio.fuganti**ufpr.br
-------
Em quinta-feira, 2 de novembro de 2017 11:17:38 BRST, David A Case david.case],[rutgers.edu <owner-chemistry**ccl.net> escreveu:
Sent to CCL by: David A Case [david.case^rutgers.edu]
On Tue, Oct 31, 2017, Otavio Fuganti zoxfuganti/ayahoo.com.br wrote:
>
>
> I try to use the option 'readatoms' in nmr keyword, Gaussian03 RevD.01,
> and not work. This option is in manual. What is the problem?
readatoms only applies to the calculation of spin-spin coupling constants: is
that what you are trying to compute? (That is, have you also included
the "SpinSpin" option?)
If this is not the problem, more information would be needed about your
input and the associated error message. Or, you could contact Gaussian help.
....dave case
-= This is automatically added to each message by the mailing script =- Subscribe/Unsubscribe:
Job: http://www.ccl.net/jobs ------_Part_4129230_ 1713937885.1510007160317
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