CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors

 Sent to CCL by: Sten Nilsson Lill [stenil _ chalmers.se]
 Dear Reza,
 did you try to converge your SCF with a smaller basis set. Try to remove the
 diffuse functions (the aug-part) and see if that makes it converge. Then use
 that information using guess=read to get the larger basis set converged.
 Remember to specify a checkpoint-file where to store things.
 Hope that helps,
 Sten
 Ph.D. Sten Nilsson Lill
 Dep. of Chemistry
 University of Gothenburg
 SE-412 96 Gothenburg, Sweden
 e-mail: stenil]=[chem.gu.se
 Phone: +46-31 786 9103
 Fax: +46-31-772 3840
 ________________________________________
 > From: owner-chemistry+stenil==chem.gu.se]=[ccl.net
 [owner-chemistry+stenil==chem.gu.se]=[ccl.net] on behalf of Reza Shojaei
 shojaei81#gmail.com [owner-chemistry]=[ccl.net]
 Sent: Sunday, February 26, 2012 7:52 PM
 To: Nilsson Lill, Sten
 Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe
 errors
 Sent to CCL by: " Reza  Shojaei" [shojaei81,+,gmail.com]
 Thanks for suggestions, but none of them are working.
 does anyone have new Idea?
 > "eurisco1::pochta.ru"  wrote:
 >
 > Sent to CCL by: [eurisco1(_)pochta.ru]
 > Dear Reza Shojaei,
 >
 >
 > I guess that keywords SCF(XQC,vshift=150,maxcycle=512) will be helpful.
 >
 > Sincerely,
 > Ol Ga
 >
 >
 >
 > ----- -----
 > > From: Reza Shojaei shojaei81[-]gmail.com
 > Sent: Friday, February 24, 2012 11:15 AM
 > To: Ga, Ol
 > Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe
 > errors
 >
 >
 > 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
 > > >
 > > >
 > > > Rezahttp://www.ccl.net/cgi-
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