CCL: Gaussian QST2
- From: Satyan Sharma <satyan-,-sun3.oulu.fi>
- Subject: CCL: Gaussian QST2
- Date: Tue, 16 Jan 2007 20:57:15 +0200 (EET)
Sent to CCL by: Satyan Sharma [satyan:_:sun3.oulu.fi]
Hello everybody,
I am trying to do TS search using following route:
#N B3LYP/GEN OPT=QST2 Nosymm TEST
Optimization went fine for 8 steps. In the 8th step I see this:
Step number 8 out of a maximum of 510
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 6 7 8
Eigenvalues --- -0.00335 0.00229 0.00230 0.00232 0.00233
Eigenvalues --- 0.00250 0.00293 0.00330 0.00377 0.00486
Eigenvalues --- 0.00555 0.00584 0.00706 0.00930 0.00989
But in the 9th step :
Step number 9 out of a maximum of 510
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9
Eigenvalues --- ********** 0.04188 0.04803 0.06493 0.06961
Eigenvalues --- 0.08716 0.09281 0.11078 0.11260 0.13017
And the run stopped with following message:
544 D251 0.00079 0.00079 -49.92858**********
545 D252 0.00000 0.00000 -45.00426**********
546 D253 0.00103 0.00103 -0.00008 0.00816
RFO step: Lambda0=3.127208390D+13 Lambda=-8.54305189D-03.
Arithmetic Exception
Please let me know if you have an idea.
Cheers,
Satyan Sharma