%mem=40000MB
%nprocshared=20
#p opt freq b3lyp/genecp scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym)

ch3sch2ch3-br_6311+Gd_ch2cl2

-1 1
 C	 1.223659000	-0.504291000	 0.049702000
 H	 0.782616000	-1.475522000	 0.273893000
 H	 0.738930000	 0.248695000	 0.670924000
 H	 1.039380000	-0.272395000	-0.999376000
 S	 3.015236000	-0.601858000	 0.400048000
 Br	-2.461840000	 0.062395000	-0.667580000
 C	 3.488002000	 1.116870000	-0.056688000
 H	 3.199517000	 1.282921000	-1.097978000
 H	 2.910223000	 1.805043000	 0.565930000
 C	 4.982430000	 1.343021000	 0.132224000
 H	 5.574266000	 0.671153000	-0.495914000
 H	 5.240769000	 2.369831000	-0.142791000
 H	 5.284687000	 1.190820000	 1.172258000

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-311+g*
****
Br     0
S   2   1.00
      1.1590000             -3.0378769
      0.7107000              3.3703735
S   1   1.00
      0.1905000              1.0000000
P   2   1.00
      2.6910000             -0.1189800
      0.4446000              1.0424471
P   1   1.00
      0.1377000              1.0000000
P   1   1.00
      0.0376                 1.0
D   1   1.00
      0.4340                 1.0
****

BR     0
BR-ECP     3     28
f potential
  4
1    213.6143969            -28.0000000
2     41.0585380           -134.9268852
2      8.7086530            -41.9271913
2      2.6074661             -5.9336420
s-f potential
  4
0     54.1980682              3.0000000
1     32.9053558             27.3430642
2     13.6744890            118.8028847
2      3.0341152             43.4354876
p-f potential
  5
0     54.2563340              5.0000000
1     26.0095593             25.0504252
2     28.2012995             92.6157463
2      9.4341061             95.8249016
2      2.5321764             26.2684983
d-f potential
  5
0     87.6328721              3.0000000
1     61.7373377             22.5533557
2     32.4385104            178.1241988
2      8.7537199             76.9924162
2      1.6633189              9.4818270



