%mem=40000MB
%nprocshared=20
#p opt=(ts,calcfc,noeigentest,maxstep=4) freq=noraman b3lyp/genecp scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 nosymm

ch3i-Ts-ts_6311+Gd_ch2lcl2

-1 1
 C	-2.868379000	 0.523360000	-1.136775000
 C	-1.521337000	 0.472958000	-1.480893000
 C	-0.592577000	 1.141402000	-0.683728000
 C	-0.994557000	 1.847117000	 0.448859000
 C	-2.346949000	 1.885362000	 0.778273000
 C	-3.302970000	 1.228525000	-0.006025000
 H	-3.593854000	 0.006269000	-1.756811000
 H	-1.201124000	-0.076331000	-2.358420000
 H	-0.266412000	 2.358205000	 1.066814000
 H	-2.661655000	 2.433740000	 1.660326000
 C	-4.766783000	 1.301445000	 0.336846000
 H	-4.920520000	 1.484618000	 1.402416000
 H	-5.248014000	 2.120296000	-0.209106000
 H	-5.287641000	 0.380773000	 0.063754000
 S	 1.154193000	 1.008246000	-1.067451000
 O	 1.824848000	 2.195534000	-0.485273000
 O	 1.290791000	 0.860964000	-2.535264000
 O	 1.628944000	-0.283050000	-0.383837000
 C	 1.364277000	-0.421949000	 1.587535000
 H	 1.749380000	 0.563451000	 1.784501000
 H	 0.305960000	-0.580468000	 1.479311000
 H	 2.032262000	-1.265521000	 1.598599000
 I	 1.012421000	-0.717239000	 4.307806000

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-311+g*
****
I     0
S   2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S   1   1.00
      0.1336000              1.0000000
P   2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P   1   1.00
      0.1053000              1.0000000
P   1   1.00
      0.0308                 1.0
D   1   1.00
      0.2940                 1.0
****

I     0
I-ECP     3     46
f potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-f potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-f potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-f potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657

