CCL:G: gaussian calculation



Dear Martina Cizkova,

It's just there is no free disk space left. You should delete some unneeded files, e.g., old RWFs or checkpoints from Your Scratch directory.

Regards,
Igors Mihailovs
Engineer/PhD student
ISSP UL

On 23/05/17 14:46, Martina Cizkova martina.cizkova()ens.fr wrote:
Sent to CCL by: "Martina  Cizkova" [martina.cizkova^^^ens.fr]
 Hello, I calculated monocationic rhodamine-ferrocene derivative on Gaussian09
 with this:
 %nprocshared=4
 %mem=16000MB
 %chk=rh_fc_opt13.chk
 # opt b3lyp/6-31+g(d,p) nosymm scf=(xqc,maxcycle=3000) formcheck
 int(grid=ultrafine)
 rh_fc_opt13
 1 1
 It finished without any problem and I wanted to calculated monooxidized
 derivative with previously optimized geometry and this:
 %nprocshared=4
 %mem=16000MB
 %chk=rh_fc_rad_opt13.chk
 # opt b3lyp/6-31+g(d,p) nosymm formcheck int=grid=ultrafine
 scf=(xqc,maxcycle=3000)
 rh_fc_rad_opt13
 0 2
 Unfortunately it failed with this:
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000
 <S**2>= 0.7500 S= 0.5000
 Erroneous write. Write 3837952 instead of 6325224.
 fd = 4
 orig len = 6325224 left = 6325224
 g_write
  Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
  Requested convergence on MAX density matrix=1.00D-06.
  Requested convergence on             energy=1.00D-06.
  No special actions if energy rises.
 I do not know how to fix it? Can you help me with it?
 Martina Cizkova
 martina.cizkova|,|ens.fr