%nprocshared=32
%mem=96GB
#p  FREQ     genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

 0 1
6        4.766523000      1.434708000      0.206364000
1        5.717462000      0.904299000      0.223612000
6        4.696127000      2.794362000      0.340743000
1        5.604894000      3.382176000      0.474788000
6        3.576863000      0.634977000      0.045711000
6        3.445902000      3.435574000      0.317238000
1        3.364076000      4.508619000      0.469872000
6        2.319475000      2.641920000      0.168517000
6        0.971054000      3.260110000      0.184350000
6        0.751989000      4.589829000     -0.189057000
1        1.581256000      5.201212000     -0.537443000
6       -0.532591000      5.109509000     -0.137561000
1       -0.717044000      6.142369000     -0.428235000
6       -1.579227000      4.292800000      0.278741000
1       -2.601497000      4.659016000      0.334665000
6       -1.285134000      2.979814000      0.618000000
1       -2.067630000      2.291654000      0.943296000
6       -2.248505000     -0.988530000      0.962554000
6       -2.438129000     -0.943181000     -0.432378000
6       -3.682446000     -0.713607000     -0.987627000
6       -4.793332000     -0.518844000     -0.163525000
6       -4.638101000     -0.574854000      1.214961000
6       -3.384692000     -0.818124000      1.765734000
7        2.360859000      1.298418000      0.032442000
7       -0.049341000      2.475493000      0.572623000
8        3.630869000     -0.606910000     -0.109483000
46       0.421600000      0.245544000      0.671763000
6       -6.112131000     -0.243388000     -0.800797000
9       -7.112465000     -0.183418000      0.084441000
9       -6.106172000      0.923328000     -1.469996000
9       -6.434521000     -1.184615000     -1.703376000
1       -3.300528000     -0.895198000      2.847563000
1       -5.499527000     -0.443627000      1.866376000
1       -3.801174000     -0.674697000     -2.070338000
1       -1.578353000     -1.060648000     -1.090336000
6        2.245697000     -3.200803000      0.720120000
8        2.019656000     -3.478373000     -0.456251000
6        1.255804000     -2.459211000      1.528845000
6        0.149228000     -1.870760000      0.831990000
6        1.378320000     -2.291230000      2.893767000
6       -0.901427000     -1.193914000      1.551347000
6        0.410585000     -1.551436000      3.602498000
6       -0.681788000     -1.016227000      2.958154000
1       -0.060132000     -2.296480000     -0.151207000
1        2.226800000     -2.709344000      3.432244000
1        0.533729000     -1.390188000      4.672281000
1       -1.405602000     -0.442760000      3.537379000
55       1.871568000     -1.135940000     -2.450331000
6        3.557342000     -3.580010000      1.346143000
1        4.123039000     -4.201820000      0.645406000
1        4.124705000     -2.661199000      1.546813000
1        3.434874000     -4.121389000      2.292179000

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
****
Cs     0
S   3   1.00
      0.8709000             -1.1604798
      0.5393000              1.4198515
      0.1724000              0.5872905
S   4   1.00
      0.8709000              0.8237727
      0.5393000             -1.0709181
      0.1724000             -0.9085122
      0.0393000              1.0774049
S   1   1.00
      0.0151000              1.0000000
P   3   1.00
      1.4680000             -0.1321033
      0.4134000              0.6572410
      0.1536000              0.4756456
P   2   1.00
      0.1458000             -0.1680556
      0.0279000              1.0665746
P   1   1.00
      0.0113000              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
CS     0
CS-ECP     3     46
f-ul potential
  6
0    636.7840130             -0.0805109
1    147.8912446            -33.4311448
2     42.5724911           -193.9270887
2     11.2427883            -56.8301433
2      3.5689707            -18.6504975
2      1.3107462             -2.5411399
s-ul potential
  3
0     40.8648070              3.0499934
1     10.9329329             37.9677514
2      2.2294903             45.2340673
p-ul potential
  4
0    118.8598171              4.6406951
1     30.6847958             62.0313533
2     10.1762999            129.5909481
2      1.8272850             31.5186825
d-ul potential
  4
0     16.0081704              7.3054473
1      2.6488291             33.2785760
2     14.5555672             53.1296948
2      0.6703604             16.2118878





















































