%mem=3000MB
%nprocshared=12
#p opt=(ts,calcfc,noeigentest,maxstep=4) freq b3lyp/genecp scrf=(smd,solvent=water) empiricaldispersion=gd3 nosymm

ch3cooh-br-ts_6311+Gd_aq_new

-1 1
 O	 0.864453000	 2.032777000	-0.042811000
 O	 1.325637000	-0.159243000	-0.344699000
 C	 1.373807000	-0.397319000	 1.664301000
 H	 2.204154000	 0.278052000	 1.754953000
 H	 0.370370000	-0.028557000	 1.767524000
 H	 1.547687000	-1.442972000	 1.488406000
 Br	 1.459209000	-0.808546000	 4.147012000
 C	 1.076050000	 1.028290000	-0.745364000
 H	 1.053090000	 1.136217000	-1.847741000




-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 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



