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

opt freq

0 1
6       -5.078083152      0.937512424     -0.426867000
1       -5.626867576      1.875695424     -0.473137576
6       -5.659126576     -0.268938000     -0.718097000
1       -6.703000576     -0.319455576     -1.022921000
6       -3.713764424      0.987498879     -0.043367424
6       -4.904475000     -1.441224576     -0.603682000
1       -5.355032000     -2.403412576     -0.825454000
6       -3.577237000     -1.336224000     -0.233544000
6       -2.733616000     -2.536620000     -0.067145000
6       -3.266746000     -3.825981000     -0.016727000
1       -4.340530000     -3.973403000     -0.082192000
6       -2.429356000     -4.917824000      0.141400000
1       -2.844185000     -5.922718000      0.181984000
6       -1.061174000     -4.707624000      0.254307000
1       -0.362225000     -5.530151000      0.378479000
6       -0.590216000     -3.406909000      0.213016000
1        0.470985000     -3.188975000      0.304770000
6        1.181000000     -0.781821000     -0.015240000
6        1.941832000     -0.584422000     -1.172514000
6        3.304290000     -0.852539000     -1.169993000
6        3.925734000     -1.301831000     -0.003601000
6        3.183966000     -1.481432000      1.158349000
6        1.813857000     -1.222148000      1.149370000
7       -2.974635424     -0.138206576      0.001209000
7       -1.398521000     -2.347434000      0.062528000
8       -3.213222152      2.148773848      0.258501272
46      -0.763043000     -0.373879000     -0.016374000
6        5.390871000     -1.578767000     -0.049370000
9        5.883691000     -1.962667000      1.134023000
9        5.684638000     -2.549244000     -0.932333000
9        6.089291000     -0.500322000     -0.439071000
1        1.238902000     -1.367328576      2.065513000
1        3.672041000     -1.818854000      2.070715000
1        3.896387000     -0.707491000     -2.074064000
1        1.469035000     -0.205637576     -2.079622000
6       -0.278618696      2.453202000      0.579193696
8       -0.072668000      1.547550152     -0.307641848
6       -1.044063031      2.236250424      1.721408424
1       -2.372504567      2.161126487      0.849463889
1       -1.064440121      2.994970848      2.503624000
1       -1.092495482      1.202328576      2.080390455
6        0.260205576      3.796840000      0.227618000
6        1.327506000      3.889300000     -0.673861000
6       -0.267684000      4.967860000      0.778732000
6        1.865080000      5.126823000     -1.002616000
6        0.259939000      6.206096000      0.434811000
6        1.331123000      6.288250000     -0.450933000
1        1.731875576      2.974151000     -1.100617000
1       -1.115379000      4.913839000      1.457949576
1        2.703529000      5.186077000     -1.694881000
1       -0.168627000      7.112379000      0.859767000
1        1.748531000      7.259349000     -0.713168000

B 26 39 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





















































