%mem=3000MB
%nprocshared=4 
#p opt=maxstep=4 freq=noraman b3lyp/genecp scrf=(smd,solvent=water)
empiricaldispersion=gd3

ch3i-Ts_6311+Gd

-1 1
 C                 -1.16169700   -0.02924000    0.00158700
 H                 -1.49877200    0.73472900   -0.69181800
 H                 -1.47236700   -1.01926100   -0.31724900
 H                 -1.48924300    0.18225300    1.01458900
 I                  1.00716000    0.00304700   -0.00019700
 C                 -8.82857100   -1.57697300    1.40728000
 C                 -7.43301700   -1.58754800    1.41435900
 C                 -6.74114700   -0.38051500    1.43655300
 C                 -7.43208200    0.83348300    1.44470000
 C                 -8.82209700    0.82764700    1.43635200
 C                 -9.54370000   -0.37559400    1.41601400
 H                 -9.36521700   -2.52043100    1.39717200
 H                 -6.89397800   -2.52705800    1.41176400
 H                 -6.89311900    1.77392900    1.46607300
 H                 -9.35811400    1.77184800    1.44890700
 C                -11.04943900   -0.35899800    1.39589500
 H                -11.44817100    0.28661700    2.18355900
 H                -11.42152300    0.03245700    0.44340400
 H                -11.46457100   -1.35967600    1.53108100
 S                 -4.93844000   -0.36187500    1.39644500
 O                 -4.51132700    0.66570000    2.39521100
 O                 -4.55380700    0.01901000    0.00039000
 O                 -4.49047300   -1.74017800    1.75589700

-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

