From owner-chemistry@ccl.net Fri Feb 24 02:16:00 2012
From: "Reza Shojaei shojaei81[-]gmail.com" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors
Message-Id: <-46364-120224021512-8745-ewLo7Rm734N7K6f3yEZRcA*_*server.ccl.net>
X-Original-From: "Reza  Shojaei" <shojaei81]_[gmail.com>
Date: Fri, 24 Feb 2012 02:15:11 -0500


Sent to CCL by: "Reza  Shojaei" [shojaei81],[gmail.com]
Yes, there is more explanations on the errors.

for g09/l502 I got this message:
 
 Convergence failure -- run terminated.
 Error termination via Lnk1e in .../g09/l502.exe

and for g09/l508.exe the message was:

 Search did not lower the energy significantly.
 No lower point found -- try reversing direction.
 Search did not lower the energy significantly.
 No lower point found -- switch to scaled steepest descent.
 Search did not lower the energy significantly.
 Scaled steepest descent with Shift=0.000 failed.
 Search did not lower the energy significantly.
 Scaled steepest descent with Shift=0.025 failed.
 Search did not lower the energy significantly.
 Scaled steepest descent with Shift=0.050 failed.
 Search did not lower the energy significantly.
 Scaled steepest descent with Shift=0.075 failed.
 Search did not lower the energy significantly.
 No lower point found -- switch to steepest descent.
 Search did not lower the energy significantly.
 Search did not lower the energy significantly.
 Search did not lower the energy significantly.
 No lower point found -- run aborted.
 Error termination via Lnk1e in ...../g09/l508.exe 

Reza

> "Dr. Vitaly V. Chaban vvchaban**gmail.com"  wrote:
> 
> Sent to CCL by: "Dr. Vitaly V. Chaban" [vvchaban]^[gmail.com]
> I suppose there should be more specific descriprion of your problem(s)
> than just "g09/l508.exe and g09/l502.exe".
> 
> -- 
> Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
> Univ. Rochester, Rochester, New York 14627-0216
> THE UNITED STATES OF AMERICA
> 
> 
> 
> 
> On Thu, Feb 23, 2012 at 4:20 PM, Reza Shojaei shojaei81.:.gmail.com
> <owner-chemistry~!~ccl.net> wrote:
> >
> > Sent to CCL by: " Reza Shojaei" [shojaei81*gmail.com]
> > Dear all,
> >
> > I do single point calculations on Biphenyl by Gaussian 09 using HPC but I
> > have encountered with serious problems and all my attempts failed and I get
> > g09/l508.exe and g09/l502.exe error messages. I have tried different
> > keywords like scf=tight, scf(maxcycle=300), L508, scf=fermi, scf=xqc and
> > scf=qc, but none of them succeed. does someone have any Idea to overcome this
> > problem. your suggestions are highly appreciated.the input file is :
> >
> > %nproc=8
> > %mem=8gb
> > # b3lyp/aug-cc-pvdz 6d 10f POP=FULL GFINPUT scf=qc
> >
> > Biphenyl twisted b3lyp mometum distribution
> >
> > 0 1
> > C  0.000000  0.000000  0.723101
> > C  0.000000  0.000000  -0.723101
> > C -0.158093  1.217136  1.466542
> > C -0.158093  -1.217136  -1.466542
> > C  0.158093  -1.217136  1.466542
> > C  0.158093  1.217136  -1.466542
> > C -0.166057  1.211550  2.847549
> > C  0.166057  -1.211550  2.847549
> > C -0.166057  -1.211550  -2.847549
> > C  0.166057  1.211550  -2.847549
> > C  0.000000  0.000000  3.549464
> > C  0.000000  0.000000  -3.549464
> > H -0.309412  2.160499  0.944666
> > H  0.309412  -2.160499  0.944666
> > H -0.309412  -2.160499  -0.944666
> > H  0.309412  2.160499  -0.944666
> > H -0.304449  2.143962  3.396690
> > H -0.304449  -2.143962  -3.396690
> > H  0.304449  2.143962  -3.396690
> > H  0.304449  -2.143962  3.396690
> > H  0.000000  0.000000  4.641585
> > H  0.000000  0.000000  -4.641585
> >
> >
> > Reza>
> 
>