Hello guys. I run the optimization job but it was failed to return the proper results.
The error message looks like below.(Hessian Eigenvalues are represented before the error message.)
**WARNING** Magnitude of eigenvalue 2 too small. Replaced by 0.000100
**WARNING** Magnitude of eigenvalue 1 too large. Replaced by -25.000000
**WARNING** Magnitude of eigenvalue 360 too large. Replaced by 25.000000
**WARNING** Hessian does not have the desired local structure
Minimum search - taking simple RFO step
Searching for Lamda that Minimizes Along All modes
****************************************
** UNABLE TO DETERMINE Lamda IN FormD **
****************************************
Q-Chem fatal error occurred in module 0, line 9:
OPTIMIZE fatal error
What can I do to solve this problem? Is there something to edit or add to my input file?
The input file is below.
$rem
JOBTYPE = OPTIMIZATION
EXCHANGE = CAMB3LYP
BASIS = 6-31G*
GEOM_OPT_MAX_CYCLES = 999
GEOM_OPT_DMAX = 15
SCF_CONVERGENCE = 8
SCF_MAX_CYCLES = 1024
SCF_ALGORITHM = RCA_DIIS
DFT_D = EMPIRICAL_GRIMME
SOLVENT_METHOD = PCM
MEM_TOTAL = 96000
MEM_STATIC = 16000
THRESH = 14
$END
$empirical_dispersion
s6 1.00
$end
$pcm
THEORY = CPCM
$end
$solvent
DIELECTRIC 7.5
$end