Hi,
Here is my full file job.last
operating system is UNIX !
hostname is r18n36
data group $actual step is not empty
due to the abend of statpt
statpt (r18n36) : TURBOMOLE V6.4 21 Mar 2012 at 15:05:15
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2013-11-20 14:41:27.809
this is S T A T P T
hessian and coordinate update for
stationary point search
by barbara unterreiner, marek sierka,
and reinhart ahlrichs
quantum chemistry group
universitaet karlsruhe
germany
Keyword $statpt not found - using default options
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
operating system is UNIX !
hostname is r18n36
data group $actual step is not empty
due to the abend of statpt
statpt (r18n36) : TURBOMOLE V6.4 21 Mar 2012 at 15:05:15
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2013-11-20 14:41:27.874
this is S T A T P T
hessian and coordinate update for
stationary point search
by barbara unterreiner, marek sierka,
and reinhart ahlrichs
quantum chemistry group
universitaet karlsruhe
germany
Keyword $statpt not found - using default options
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
58,2 50%
operating system is UNIX !
hostname is r18n36
data group $actual step is not empty
due to the abend of statpt
statpt (r18n36) : TURBOMOLE V6.4 21 Mar 2012 at 15:05:15
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2013-11-20 14:41:27.943
this is S T A T P T
hessian and coordinate update for
stationary point search
by barbara unterreiner, marek sierka,
and reinhart ahlrichs
quantum chemistry group
universitaet karlsruhe
germany
Keyword $statpt not found - using default options
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
171,2 Bot