%nprocshared=32
%mem=96GB
#p opt=(TS,calcfc,noeigentest,modredundant,maxstep=1) FREQ    genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6        4.982940336     -0.562739890      0.135372866
1        5.398056336     -1.557218890      0.281382866
6        5.656341336      0.414640110     -0.547387134
1        6.640606336      0.208172110     -0.967936134
6        3.680420336     -0.301734890      0.652423866
6        5.078881336      1.682660110     -0.719790134
1        5.591547336      2.452472110     -1.288799134
6        3.830158336      1.903789110     -0.172548134
6        3.123791336      3.192581110     -0.289840134
6        3.765904336      4.375220110     -0.655803134
1        4.832830336      4.369208110     -0.864593134
6        3.044973336      5.558006110     -0.719086134
1        3.541546336      6.486174110     -0.994862134
6        1.690092336      5.542380110     -0.410875134
1        1.087335336      6.446656110     -0.436035134
6        1.110799336      4.335492110     -0.051374134
1        0.054421336      4.267748110      0.200136866
6       -0.892160664      1.755238110      0.726576866
6       -1.347636664      2.219947110     -0.522019134
6       -2.696882664      2.444217110     -0.773581134
6       -3.638083664      2.201214110      0.226380866
6       -3.214378664      1.764014110      1.478271866
6       -1.858417664      1.556661110      1.721795866
7        3.160274336      0.943025110      0.506414866
7        1.799749336      3.188938110      0.003968866
8        3.009334336     -1.201673890      1.261929866
46       1.088341336      1.347208110      0.827394866
6       -5.083922664      2.308519110     -0.113848134
9       -5.874656664      2.327326110      0.961684866
9       -5.357972664      3.404629110     -0.836031134
9       -5.481877664      1.259503110     -0.871195134
1       -1.561304664      1.197750110      2.705011866
1       -3.941744664      1.577565110      2.262483866
1       -3.021880664      2.799426110     -1.754340134
1       -0.639712664      2.390143110     -1.335908134
6       -2.098041664     -3.047248890      1.177785866
8       -1.500523664     -3.562739890      0.171047866
6       -1.263134664     -2.072380890      1.979174866
6       -0.288473664     -1.342687890      1.299720866
6       -1.366000664     -1.870890890      3.360565866
6        0.570713336     -0.430141890      1.931201866
6       -0.514859664     -0.989992890      4.032784866
6        0.447791336     -0.277120890      3.329466866
1       -0.182470664     -1.506730890      0.224407866
1       -2.105036664     -2.444651890      3.921345866
1        1.778881336     -0.666501890      1.560691866
1       -0.598356664     -0.881560890      5.114300866
1        1.131461336      0.387304110      3.859627866
6       -3.520194730     -3.384015460      1.537082307
1       -4.145331883     -3.481983381      0.642255911
1       -3.579548422     -4.330492061      2.086415291
1       -3.966868586     -2.607430289      2.168356107

B 26 46 B

Pd     0
S   1   1.00
      2.7870000              1.0000000
S   1   1.00
      1.9650000              1.0000000
S   1   1.00
      0.6243000              1.0000000
S   1   1.00
      0.1496000              1.0000000
S   1   1.00
      0.0436000              1.0000000
P   1   1.00
      5.9990000              1.0000000
P   1   1.00
      1.4430000              1.0000000
P   1   1.00
      0.5264000              1.0000000
P   1   1.00
      0.0899000              1.0000000
P   1   1.00
      0.0262000              1.0000000
D   2   1.00
      6.0910000              0.0376146
      1.7190000              0.5200479
D   1   1.00
      0.6056000              1.0000000
D   1   1.00
      0.1883000              1.0000000
F   1   1.00
      1.4720000              1.0000000
****
C F H O N 0
6-31G*
****

PD     0
PD-ECP     3     28
f-ul potential
  5
0    598.3336444             -0.0563177
1    162.4298290            -20.1288036
2     51.5714771           -105.8197923
2     16.4888260            -42.5733345
2      5.8287656             -3.6165086
s-ul potential
  5
0     73.3806304              3.0003651
1     14.7550438             32.4350093
2     17.8350204            459.0830383
2     12.7111477           -868.0629029
2      9.3292063            514.4726098
p-ul potential
  5
0     55.6689877              4.9593099
1     64.2337771             21.1711029
2     17.6254952            605.0560092
2     11.9058155           -726.9641846
2      8.5100832            396.3274883
d-ul potential
  5
0     49.9994728              3.0508745
1     39.7477547             22.2506580
2     11.4321366            674.8357698
2      9.1790080          -1040.8554048
2      7.5624429            505.9375147


















































