%mem=3000MB
%nprocshared=4
#p opt=(maxstep=4) freq=noraman b3lyp/genecp scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym)

ch3och2ch3-br_6311+Gd_ch2cl2

-1 1
 C	-1.590880000	-0.391790000	 0.000000000
 H	-1.277034000	 0.164857000	 0.889527000
 H	-1.099695000	-1.363500000	-0.000003000
 H	-1.277034000	 0.164863000	-0.889522000
 O	-3.001559000	-0.618707000	 0.000000000
 Br	 2.072855000	 0.020898000	-0.000001000
 C	-3.749548000	 0.601372000	 0.000005000
 H	-3.479561000	 1.192348000	-0.886329000
 H	-3.479561000	 1.192342000	 0.886342000
 C	-5.228173000	 0.274476000	 0.000004000
 H	-5.501754000	-0.303168000	 0.887478000
 H	-5.816161000	 1.196544000	 0.000007000
 H	-5.501755000	-0.303162000	-0.887474000

-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



