%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       -5.251779000     -1.272555000      0.031732000
1       -5.824151000     -2.192643000      0.055233000
6       -5.847277000     -0.043190000      0.072083000
1       -6.933602000      0.037376000      0.127857000
6       -3.813467000     -1.411219000     -0.035348000
6       -5.059376000      1.121759000      0.054016000
1       -5.530759000      2.096815000      0.103103000
6       -3.685708000      0.974820000     -0.012356000
6       -2.789361000      2.145559000     -0.005834000
6       -3.250190000      3.462976000     -0.018504000
1       -4.317871000      3.659091000     -0.043187000
6       -2.356975000      4.519461000     -0.005831000
1       -2.723812000      5.543778000     -0.017626000
6       -0.992816000      4.247396000      0.020519000
1       -0.251321000      5.041704000      0.031465000
6       -0.588565000      2.926299000      0.025644000
1        0.466969000      2.666364000      0.045023000
6        1.021446000      0.280136000     -0.061566000
6        1.695197000      0.361877000      1.165420000
6        3.047420000      0.685701000      1.207043000
6        3.740697000      0.942387000      0.022236000
6        3.077160000      0.891926000     -1.195427000
6        1.720892000      0.561527000     -1.233603000
7       -3.077532000     -0.240269000     -0.065185000
7       -1.453028000      1.900208000      0.009877000
8       -3.266670000     -2.527219000     -0.064008000
46      -0.931412000     -0.129308000     -0.095032000
6        5.194427000      1.268841000      0.112591000
9        5.732940000      1.548393000     -1.080383000
9        5.417680000      2.325771000      0.906619000
9        5.901771000      0.250772000      0.635291000
1        1.212474000      0.526508000     -2.199888000
1        3.614078000      1.105739000     -2.120839000
1        3.573737000      0.744562000      2.164557000
1        1.164493000      0.154958000      2.094394000
6        1.938643000     -2.979034000     -0.300207000
6        1.121744000     -2.579900000     -2.546105000
6       -0.148430000     -2.317481000     -2.041240000
6       -0.378240000     -2.352962000     -0.659950000
1        2.764808000     -3.227726000      0.361991000
1       -0.984873000     -2.108605000     -2.711027000
6        2.157450000     -2.912636000     -1.677924000
6        0.680660000     -2.680788000      0.210287000
1        3.153119000     -3.124263000     -2.070918000
1        1.305088000     -2.543217000     -3.619458000
1       -1.428843000     -2.385093000     -0.291763000
6        0.400063000     -2.654122000      1.678774000
8       -0.483133000     -1.934194000      2.122721000
6        1.250671000     -3.503288000      2.581986000
1        0.804205000     -3.536064000      3.584146000
1        1.385067000     -4.521394000      2.196590000
1        2.251231000     -3.048341000      2.664903000

B 27 48 B
B 27 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





















































