Hi, I am trying to do geometry optimization and frequency calculation of aniline and could not get rid of the imaginary frequency part. I have tried with higher grid but it’s still there. Could anyone help me with this?
$molecule
0 1
H -0.0000000 -2.1476227 1.7123822
C -0.0000000 -1.2107108 1.1704369
C -0.0000000 0.0000000 1.8693220
H -0.0000000 0.0000000 2.9516701
C 0.0000000 1.2107108 1.1704369
H 0.0000000 2.1476227 1.7123822
C 0.0000000 1.2125266 -0.2282863
H 0.0000000 2.1559776 -0.7596931
C 0.0000000 -0.0000000 -0.9354220
C -0.0000000 -1.2125266 -0.2282863
H -0.0000000 -2.1559776 -0.7596931
N 0.0000000 -0.0000000 -2.3519793
H 0.0000000 0.8862698 -2.8778829
H 0.0000000 -0.8862698 -2.8778829
$end
$rem
BASIS = 6-31G(d,p)
GUI = 2
JOB_TYPE = Optimization
METHOD = CAMB3LYP
SCF_CONVERGENCE = 8
XC_GRID = 2
SOLVENT_METHOD = PCM
SYMMETRY = FALSE
SYM_IGNORE = TRUE
MEM_TOTAL = 248000
MEM_STATIC = 4000
$end
$pcm
THEORY IEFPCM
$end
$solvent
DIELECTRIC 35.688
OPTICALDIELECTRIC 1.8068
$end
@@@
$molecule
read
$end
$rem
BASIS = 6-31G(d,p)
GUI = 2
JOB_TYPE = Frequency
METHOD = CAMB3LYP
SCF_CONVERGENCE = 8
SOLVENT_METHOD = PCM
IDERIV = 1
XC_GRID = 2
MEM_TOTAL = 248000
MEM_STATIC = 4000
SYMMETRY = FALSE
SYM_IGNORE = TRUE
$end