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

opt freq

0 1
6       -4.429291000     -2.327242000      0.036247000
1       -5.439922000     -1.941852000      0.137631000
6       -4.161347000     -3.605111000     -0.396919000
1       -4.978073000     -4.272743000     -0.664205000
6       -3.343863000     -1.492248000      0.351212000
6       -2.843082000     -4.052913000     -0.492388000
1       -2.639572000     -5.062667000     -0.836139000
6       -1.820762000     -3.179190000     -0.162873000
6       -0.400848000     -3.551459000     -0.212549000
6        0.021291000     -4.867130000     -0.395061000
1       -0.702500000     -5.666724000     -0.528570000
6        1.375619000     -5.160382000     -0.389108000
1        1.714086000     -6.184495000     -0.530794000
6        2.283456000     -4.130250000     -0.188914000
1        3.354982000     -4.310514000     -0.167110000
6        1.797313000     -2.843013000     -0.012674000
1        2.473146000     -2.004554000      0.146233000
6        1.395418000      0.328168000      0.245037000
6        2.008173000      0.463714000     -1.007446000
6        3.315028000      0.916100000     -1.103423000
6        4.027398000      1.251231000      0.051573000
6        3.429308000      1.130491000      1.298583000
6        2.111552000      0.675419000      1.394048000
7       -2.079263000     -1.911749000      0.235944000
7        0.491174000     -2.551213000     -0.025945000
8       -3.578509000     -0.273483000      0.784183000
46      -0.361012000     -0.595156000      0.280866000
6        5.441839000      1.697779000     -0.094174000
9        5.976597000      2.108548000      1.062078000
9        6.225889000      0.705176000     -0.553421000
9        5.567134000      2.702735000     -0.974875000
1        1.663652000      0.561616000      2.381481000
1        3.985710000      1.390501000      2.197615000
1        3.792312000      1.017646000     -2.078504000
1        1.454342000      0.211021000     -1.911078000
6       -1.517479000      2.020316000      0.035237000
8       -0.911948000      1.624578000     -0.957868000
6       -1.306242000      1.304718000      1.290579000
1       -2.689516000      0.155155000      1.031104000
1       -1.929576000      1.526838000      2.161386000
1       -0.251428000      1.418531000      1.566366000
6       -2.482630000      3.140743000     -0.121420000
6       -2.746325000      3.623764000     -1.407882000
6       -3.128794000      3.728414000      0.971621000
6       -3.638599000      4.667693000     -1.599742000
6       -4.031663000      4.767379000      0.779714000
6       -4.285540000      5.238791000     -0.505499000
1       -2.237463000      3.153396000     -2.248082000
1       -2.912107000      3.384285000      1.980860000
1       -3.835831000      5.037985000     -2.604597000
1       -4.533247000      5.215824000      1.635825000
1       -4.988316000      6.057078000     -0.656497000

B 27 38 B
B 27 37 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





















































