%nprocshared=32
%mem=16GB
#p opt=(ts,calcfc,noeigentest,maxstep=2) freq wb97xd/genecp scrf=(smd,solvent=acetonitrile)

fig2_ts_III-IV_2.xyz

0 1
N     0.619885     0.055587    -0.336764
S    -0.541059     0.656909     0.806778
C    -2.188973     0.253216     0.277289
O    -0.346155     2.102552     0.721756
O    -0.291957    -0.011418     2.076646
C    -2.837899     1.071533    -0.647235
C    -2.823708    -0.839550     0.864867
C    -4.147047     0.768688    -1.000964
H    -2.326992     1.922065    -1.078289
C    -4.133302    -1.131479     0.495949
H    -2.318767    -1.441550     1.611297
C    -4.790132    -0.332958    -0.437142
H    -4.666044     1.395595    -1.718391
H    -4.639211    -1.979128     0.945660
H    -5.812127    -0.563942    -0.720532
C     0.905728    -1.278960    -0.490886
C     1.410401    -1.565480    -1.901039
H     1.830902    -2.569785    -1.934382
H     0.559939    -1.500383    -2.585612
H     2.168030    -0.848975    -2.221549
N     0.066613    -2.310790     0.004728
B     2.507564    -1.219830     0.466066
F     3.112484    -2.416710     0.150243
F     2.230532    -1.115609     1.804529
F     3.222342    -0.130176    -0.030350
K     1.775338     2.278205    -1.251382
H    -0.712971    -2.540126    -0.604118
H    -0.245958    -2.150479     0.953758
F    -0.288634     0.760611    -1.714536

-B -F -K -C -H -O -F -S -N
6-311G++(d,p)
*****




