Gaussian will assign them when you give it the 'new' starting geometry.
Assuming you have the checkpoint in your scratch/working directory, just put "geom=check guess=read" in the route and delete the coordinates below. Make sure to keep a copy of the original checkpoint, as the new run will overwrite it. You can find more info here:
http://gaussian.com/geom/
http://gaussian.com/guess/
If you have a penchant for tedium you could specify redundant coordinates yourself using "opt=AddRed", but there's no reason to...
Kent
________________________________________
From: Rana Rehan Khalid <rrkhalid.umich.edu>
Sent: Monday, July 17, 2017 3:51 PM
To: AMBER Mailing List
Subject: Re: [AMBER] G09 Error
Dear Kent
I am new in gaussian can you guide me how I can assign new redundant
coordinates. Which tool i should be use for this purpose. Thanks
On Mon, Jul 17, 2017 at 2:57 PM, Gorday, Kent M. <gordaykm.ornl.gov> wrote:
> One of your redundant angles went linear. If you restart from the
> checkpoint file, it should assign new redundant coordinates and work fine.
>
> If you were not expecting the geometry optimization to move things around
> very much (started from a good structure) it is always a good idea to
> visualize the structures and make sure they're reasonable too.
>
> Hope this helps,
> Kent Gorday
> ________________________________________
> From: Rana Rehan Khalid <rrkhalid.umich.edu>
> Sent: Monday, July 17, 2017 2:38 PM
> To: AMBER Mailing List
> Subject: [AMBER] G09 Error
>
> Can anyone guide me how i can sort out this error (I know this is the
> gaussian error it should be asked on there mailing list but I am asking
> here may be someone pass through this stage)
>
> Using GEDIIS/GDIIS optimizer.
> Bend failed for angle 20 - 88 - 57
> Tors failed for dihedral 37 - 20 - 88 - 57
> Tors failed for dihedral 53 - 20 - 88 - 57
> Tors failed for dihedral 39 - 57 - 88 - 20
> Tors failed for dihedral 55 - 57 - 88 - 20
> FormBX had a problem.
> Error termination via Lnk1e in /nfs/amino-projects/rrkhalid/g09/l103.exe
> at Mon Jul 17 06:00:12 2017.
> Job cpu time: 2 days 1 hours 48 minutes 59.2 seconds.
> File lengths (MBytes): RWF= 596 Int= 0 D2E= 0 Chk= 52
> Scr= 1
>
> Kind Regards
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 17 2017 - 13:30:03 PDT
