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

ch3cooh-i-ts_6311+Gd_aq_new

-1 1
 O	 0.827563000	 2.017932000	-0.089730000
 O	 1.349423000	-0.160706000	-0.388082000
 C	 1.364865000	-0.382554000	 1.711542000
 H	 2.172377000	 0.324372000	 1.772780000
 H	 0.347950000	-0.036740000	 1.751901000
 H	 1.572489000	-1.419250000	 1.515222000
 I	 1.414087000	-0.782067000	 4.326557000
 C	 1.075628000	 1.017294000	-0.790011000
 H	 1.064411000	 1.132369000	-1.892917000




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

