%mem=4000MB
%nprocshared=4
#p opt freq b3lyp/genecp scrf=(smd,solvent=water) nosymm 
empiricaldispersion=gd3 

ch3i-nch33_6311+Gd

0 1
 C                 -1.42785000    0.31211800    0.73247400
 H                 -1.23247900   -0.62545900    1.25131500
 H                 -1.26584800    0.20549400   -0.33932800
 H                 -0.82120400    1.11912200    1.14134700
 N                  1.61896500   -1.88564700   -0.51407700
 C                  1.78795300   -0.60070600    0.16762200
 H                  2.85163200   -0.33316100    0.29391400
 H                  1.30709400    0.19548900   -0.40367100
 H                  1.33133300   -0.63659100    1.15843900
 C                  2.22772700   -1.81994600   -1.84421200
 H                  3.30884400   -1.60118500   -1.79926100
 H                  2.09720200   -2.77098000   -2.36504900
 H                  1.74962300   -1.03795500   -2.43811900
 C                  2.25821700   -2.94516200    0.26881500
 H                  3.34024400   -2.77190600    0.40271000
 H                  1.80168900   -3.00874700    1.25893800
 H                  2.12977300   -3.90939200   -0.22771000
 I                 -3.44657805    0.80641748    1.03314835

-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

