From owner-chemistry@ccl.net Fri Nov  1 16:13:00 2013
From: "Nico Green nicogreen6,,gmail.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL:G: Toluene Single Point error
Message-Id: <-49296-131101161126-25030-/AnAKzdO8VHpqf0Ptd8jIw###server.ccl.net>
X-Original-From: Nico Green <nicogreen6 .. gmail.com>
Content-Type: multipart/alternative; boundary=089e0115eef85e56ea04ea232b79
Date: Fri, 1 Nov 2013 18:11:19 -0200
MIME-Version: 1.0


Sent to CCL by: Nico Green [nicogreen6[-]gmail.com]
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Dear CCLers,

I've trying to perform some single points calculations with Gaussian 09
using the keyword G03Defaults to compare with some previous results of G03
and i found this error on some of the calculations:

 - cavitation energy not included in the total energy.
 - dispersion energy not included in the total energy.
 - repulsion  energy not included in the total energy.
 After PCM corrections, the energy is  -2017.81821093     a.u.
 --------------------------------------------------------------------
 Convergence failure -- run terminated.
 Error termination via Lnk1e in
/share/apps/Gaussian09/EM64T.SSE4.2-enabled/g09/l502.exe at Sun Oct 20
12:23:23 2013.

the input looks like this:
%nprocshared=4
%mem=8GB
# B3LYP/6-311+G** SCF=Tight SCRF=(PCM,G03Defaults,Solvent=Toluene)

It is an organic TS of about 60 heavy atoms.

Thank you all for your constant help

Nico

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Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><span style=3D"font-family:arial,sans-serif;font-size:13px=
">Dear CCLers,</span><br><div><span style=3D"font-family:arial,sans-serif;f=
ont-size:13px"><br>I&#39;ve trying to perform some single points calculatio=
ns with Gaussian 09 using the keyword G03Defaults to compare with some prev=
ious results of G03 and i found this error on some of the calculations:</sp=
an></div>
<div><span style=3D"font-family:arial,sans-serif;font-size:13px"><br></span=
></div><div><span style=3D"font-family:arial,sans-serif;font-size:13px"><di=
v>=A0- cavitation energy not included in the total energy.</div><div>=A0- d=
ispersion energy not included in the total energy.</div>
<div>=A0- repulsion =A0energy not included in the total energy.</div><div>=
=A0After PCM corrections, the energy is =A0-2017.81821093 =A0 =A0 a.u.</div=
><div>=A0------------------------------------------------------------------=
--</div><div>
=A0Convergence failure -- run terminated.</div><div>=A0Error termination vi=
a Lnk1e in /share/apps/Gaussian09/EM64T.SSE4.2-enabled/g09/l502.exe at Sun =
Oct 20 12:23:23 2013.</div><div><br></div><div>the input looks like this:</=
div>
<div><div>%nprocshared=3D4</div><div>%mem=3D8GB</div><div># B3LYP/6-311+G**=
 SCF=3DTight SCRF=3D(PCM,G03Defaults,Solvent=3DToluene)=A0</div></div><div>=
<br></div><div>It is an organic TS of about 60 heavy atoms.</div><div><br><=
/div><div>
Thank you all for your constant help</div><div><br></div><div>Nico</div></s=
pan></div></div>

--089e0115eef85e56ea04ea232b79--


From owner-chemistry@ccl.net Fri Nov  1 16:47:00 2013
From: "Dr. Vitaly Chaban vvchaban,,gmail.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Toluene Single Point error
Message-Id: <-49297-131101163805-2133-Z++kACqIuFv0PqdvZsMcig*server.ccl.net>
X-Original-From: "Dr. Vitaly Chaban" <vvchaban|*|gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Fri, 1 Nov 2013 21:37:19 +0100
MIME-Version: 1.0


Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban#gmail.com]
maybe it is worthwhile not to use "tight" for SCF if the structure is
not so small...

unlikely, toluene as a solvent model has anything to do with this problem.

Dr. Vitaly V. Chaban


On Fri, Nov 1, 2013 at 9:11 PM, Nico Green nicogreen6,,gmail.com
<owner-chemistry.*.ccl.net> wrote:
> Dear CCLers,
>
> I've trying to perform some single points calculations with Gaussian 09
> using the keyword G03Defaults to compare with some previous results of G03
> and i found this error on some of the calculations:
>
>  - cavitation energy not included in the total energy.
>  - dispersion energy not included in the total energy.
>  - repulsion  energy not included in the total energy.
>  After PCM corrections, the energy is  -2017.81821093     a.u.
>  --------------------------------------------------------------------
>  Convergence failure -- run terminated.
>  Error termination via Lnk1e in
> /share/apps/Gaussian09/EM64T.SSE4.2-enabled/g09/l502.exe at Sun Oct 20
> 12:23:23 2013.
>
> the input looks like this:
> %nprocshared=4
> %mem=8GB
> # B3LYP/6-311+G** SCF=Tight SCRF=(PCM,G03Defaults,Solvent=Toluene)
>
> It is an organic TS of about 60 heavy atoms.
>
> Thank you all for your constant help
>
> Nico