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

["Reza Shojaei" <shojaei81]_[gmail.com>]

 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>
 >
 >