%nprocshared=32
%mem=96GB
#p opt=(TS,calcfc,noeigentest,modredundant,maxstep=3)  FREQ   genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6       -2.038493000     -4.233102000      0.433253000
1       -3.111161000     -4.302595000      0.596271000
6       -1.271752000     -5.326536000      0.116771000
1       -1.738233000     -6.305629000      0.017202000
6       -1.422903000     -2.954683000      0.561815000
6        0.111858000     -5.197367000     -0.083911000
1        0.711942000     -6.064330000     -0.344960000
6        0.667059000     -3.937355000      0.042938000
6        2.100833000     -3.648316000     -0.161348000
6        3.044002000     -4.638706000     -0.429819000
1        2.738439000     -5.679803000     -0.484387000
6        4.372124000     -4.291422000     -0.623778000
1        5.112234000     -5.061006000     -0.832928000
6        4.740273000     -2.954311000     -0.549216000
1        5.768361000     -2.634866000     -0.696782000
6        3.757894000     -2.014637000     -0.277509000
1        3.991371000     -0.953245000     -0.208878000
6        2.035695000      0.655800000      0.196913000
6        2.290953000      1.193990000     -1.073376000
6        3.206823000      2.225672000     -1.239419000
6        3.880071000      2.745116000     -0.132958000
6        3.629131000      2.234014000      1.136229000
6        2.709846000      1.198979000      1.295933000
7       -0.086777000     -2.861711000      0.357979000
7        2.476636000     -2.346511000     -0.084568000
8       -2.084872000     -1.907226000      0.870186000
46       0.901519000     -0.987965000      0.346139000
6        4.847901000      3.857050000     -0.353521000
9        5.473506000      4.231707000      0.769070000
9        5.799458000      3.520101000     -1.242158000
9        4.248155000      4.951013000     -0.853577000
1        2.527015000      0.807944000      2.297926000
1        4.151479000      2.642039000      1.999817000
1        3.405496000      2.633409000     -2.231389000
1        1.773896000      0.792967000     -1.946558000
6       -1.504600000      2.570042000      0.222843000
6       -0.817058000      2.220139000      2.512379000
6       -0.560684000      0.884567000      2.221421000
6       -0.708571000      0.375558000      0.922689000
1       -1.916270000      3.232999000     -0.536563000
1       -0.234599000      0.213415000      3.018028000
6       -1.283087000      3.063724000      1.506679000
6       -1.200583000      1.243816000     -0.079050000
1       -1.496810000      4.109049000      1.725699000
1       -0.666648000      2.602721000      3.521140000
1       -1.247444000     -0.822123000      0.884418000
6       -1.424637000      0.687019000     -1.447445000
8       -0.940409000     -0.385652000     -1.777037000
6       -2.339596000      1.434235000     -2.376979000
1       -2.489070000      0.838307000     -3.282679000
1       -3.305170000      1.590208000     -1.873858000
1       -1.929035000      2.414962000     -2.651681000
6       -4.894593000     -0.157544000     -0.732331000
6       -4.641403000      0.120771000      0.616860000
6       -5.527462000      0.813903000     -1.505574000
6       -5.004660000      1.339959000      1.181557000
6       -5.915725000      2.044523000     -0.963319000
6       -5.642422000      2.293558000      0.378240000
1       -4.114342000     -0.623153000      1.217879000
1       -5.699654000      0.619688000     -2.568121000
1       -5.931325000      3.253001000      0.815300000
6       -4.412724000     -1.442928000     -1.338790000
1       -4.666584000     -1.506421000     -2.404825000
1       -3.321817000     -1.539600000     -1.238931000
1       -4.848084000     -2.318876000     -0.836126000
6       -6.577146000      3.074438000     -1.830592000
1       -6.813846000      3.986777000     -1.269091000
1       -5.931485000      3.359912000     -2.674028000
1       -7.514408000      2.698817000     -2.264979000
6       -4.707969000      1.643973000      2.619415000
1       -4.150451000      0.827588000      3.095658000
1       -4.104495000      2.556901000      2.712089000
1       -5.626392000      1.808892000      3.201865000

B 39 46 B
B 43 53 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


















































