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

ch3nch33-br-ts_6311+Gd_ch2cl2

0 1
 C	 1.034005000	-0.016691000	 0.610701000
 H	 1.268608000	-0.024253000	-0.438788000
 H	 0.813658000	 0.916800000	 1.097100000
 H	 0.799010000	-0.941202000	 1.107320000
 N	-1.082728000	-0.003599000	-0.019473000
 C	-1.298994000	-1.217115000	-0.805626000
 H	-0.636052000	-1.216920000	-1.673164000
 H	-1.074792000	-2.095144000	-0.196678000
 H	-2.337681000	-1.292059000	-1.158772000
 C	-1.281603000	 1.207328000	-0.814194000
 H	-1.045290000	 2.086320000	-0.211235000
 H	-0.618437000	 1.191816000	-1.681422000
 H	-2.319030000	 1.294416000	-1.168255000
 C	-1.882070000	 0.006483000	 1.204788000
 H	-1.653711000	-0.879506000	 1.800602000
 H	-1.641370000	 0.893591000	 1.794038000
 H	-2.959697000	 0.013181000	 0.986088000
 Br	 3.299186000	-0.030764000	 1.292083000

-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



