From owner-chemistry@ccl.net Tue Aug 6 07:15:01 2019 From: "Benoit Gearald ablux13=gmail.com" To: CCL Subject: CCL:G: Link 508 error Message-Id: <-53813-190806071413-17212-xwkqSwPHryeRmk1qOGC+EA a server.ccl.net> X-Original-From: "Benoit Gearald" Date: Tue, 6 Aug 2019 07:14:11 -0400 Sent to CCL by: "Benoit Gearald" [ablux13#gmail.com] Dear CCLers, I have encountered a new error termination when I launched the gaussian. The message is: Convergence failure. Error termination via Lnk1e in /usr/local/programs/g09root/g09/l508.exe at Tue Aug 6 11:15:41 2019. Job cpu time: 1 days 16 hours 26 minutes 9.3 seconds. File lengths (MBytes): RWF= 116 Int= 0 D2E= 0 Chk= 8 Scr= 1 I tried to overcome the problem but in vein. Could anyone explain and help Regards Benoit From owner-chemistry@ccl.net Tue Aug 6 12:56:00 2019 From: "David Shobe shobedavid(0)gmail.com" To: CCL Subject: CCL:G: Link 508 error Message-Id: <-53814-190806125450-2854-vVbHBel6tzNtxpHD/CYtqA\a/server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000826e6c058f75ae42" Date: Tue, 6 Aug 2019 11:54:33 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid*o*gmail.com] --000000000000826e6c058f75ae42 Content-Type: text/plain; charset="UTF-8" Benoit-- Try scf=(qc,maxcyc=999). The error is from the Hartree-Fock process not reaching a steady state. Regards, --David Shobe On Tue, Aug 6, 2019, 7:48 AM Benoit Gearald ablux13=gmail.com < owner-chemistry|a|ccl.net> wrote: > > Sent to CCL by: "Benoit Gearald" [ablux13#gmail.com] > Dear CCLers, > > I have encountered a new error termination when I launched the gaussian. > The message is: > > Convergence failure. > Error termination via Lnk1e in /usr/local/programs/g09root/g09/l508.exe > at > Tue Aug 6 11:15:41 2019. > Job cpu time: 1 days 16 hours 26 minutes 9.3 seconds. > File lengths (MBytes): RWF= 116 Int= 0 D2E= 0 Chk= 8 > Scr= 1 > > > I tried to overcome the problem but in vein. > > Could anyone explain and help > > Regards > > Benoit> > > --000000000000826e6c058f75ae42 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Benoit--

Try= scf=3D(qc,maxcyc=3D999). The error is from the Hartree-Fock process not re= aching a steady state.

Regards= ,
--David Shobe

On Tue, Aug 6, 2019, 7:48= AM Benoit Gearald ablux13=3Dgmail.com <= ;owner-chemistry|a|ccl.net>= wrote:

Sent to CCL by: "Benoit=C2=A0 Gearald" [ablux13#gmail.com]<= br> Dear CCLers,

I have encountered a new error termination when I launched the gaussian. The message is:

Convergence failure.
=C2=A0Error termination via Lnk1e in /usr/local/programs/g09root/g09/l508.e= xe at
Tue Aug=C2=A0 6 11:15:41 2019.
=C2=A0Job cpu time:=C2=A0 =C2=A0 =C2=A0 =C2=A01 days 16 hours 26 minutes=C2= =A0 9.3 seconds.
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 116 Int=3D=C2=A0 =C2= =A0 =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 =C2=A0 8
Scr=3D=C2=A0 =C2=A0 =C2=A0 1


I tried to overcome the problem but in vein.

Could anyone explain and help

Regards

Benoit



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--000000000000826e6c058f75ae42-- From owner-chemistry@ccl.net Tue Aug 6 14:40:00 2019 From: "Igors Mihailovs igorsm:cfi.lu.lv" To: CCL Subject: CCL:G: Link 508 error Message-Id: <-53815-190806131727-25681-NWn8yzd8lfEzU9sGZmGA3A|a|server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------3A3EBB85FB77D55D90975B40" Date: Tue, 6 Aug 2019 20:17:17 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm^_^cfi.lu.lv] This is a multi-part message in MIME format. --------------3A3EBB85FB77D55D90975B40 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit Dear Benoit, This message usually indicates that the steepest descent/scaled steepest descent method for SCF in Gaussian failed. To overcome this, You should not use YQC. Also, You can try adding IOp(5/6=2123) (which should try to avoid SD/SSD, but I am not sure anymore what the first "2" meant and why it appeared in my noets). Another possible solution is to rise the SCF=(MaxNR=X) option value to suppress calling the linear search (default is 2, You may try 1 or 0). With best regards, Igors Mihailovs ISSP UL On 8/6/19 2:14 PM, Benoit Gearald ablux13=gmail.com wrote: > Sent to CCL by: "Benoit Gearald" [ablux13#gmail.com] > Dear CCLers, > > I have encountered a new error termination when I launched the gaussian. > The message is: > > Convergence failure. > Error termination via Lnk1e in /usr/local/programs/g09root/g09/l508.exe at > Tue Aug 6 11:15:41 2019. > Job cpu time: 1 days 16 hours 26 minutes 9.3 seconds. > File lengths (MBytes): RWF= 116 Int= 0 D2E= 0 Chk= 8 > Scr= 1 > > > I tried to overcome the problem but in vein. > > Could anyone explain and help > > Regards > > Benoit> > -- Yours faithfully, Igors Mihailovs Research assistant Laboratory of Organic Materials Institute of Solid State Physics University of Latvia --------------3A3EBB85FB77D55D90975B40 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 7bit Dear Benoit,

This message usually indicates that the steepest descent/scaled steepest descent method for SCF in Gaussian failed. To overcome this, You should not use YQC. Also, You can try adding IOp(5/6=2123) (which should try to avoid SD/SSD, but I am not sure anymore what the first "2" meant and why it appeared in my noets). Another possible solution is to rise the SCF=(MaxNR=X) option value to suppress calling the linear search (default is 2, You may try 1 or 0).

With best regards,
Igors Mihailovs
ISSP UL

On 8/6/19 2:14 PM, Benoit Gearald ablux13=gmail.com wrote:
Sent to CCL by: "Benoit  Gearald" [ablux13#gmail.com]
Dear CCLers,

I have encountered a new error termination when I launched the gaussian. 
The message is:

Convergence failure.
 Error termination via Lnk1e in /usr/local/programs/g09root/g09/l508.exe at 
Tue Aug  6 11:15:41 2019.
 Job cpu time:       1 days 16 hours 26 minutes  9.3 seconds.
 File lengths (MBytes):  RWF=    116 Int=      0 D2E=      0 Chk=      8 
Scr=      1


I tried to overcome the problem but in vein.

Could anyone explain and help

Regards

BenoitE-mail to subscribers: CHEMISTRY[*]ccl.net or use:
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-- 
Yours faithfully,
Igors Mihailovs
Research assistant
Laboratory of Organic Materials
Institute of Solid State Physics
University of Latvia
--------------3A3EBB85FB77D55D90975B40--