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

opt freq

0 1
6        5.747063000      0.104300000      0.823794000
1        6.341000000     -0.773205000      1.073700000
6        6.279701000      1.359991000      0.810653000
1        7.328362000      1.521963000      1.061251000
6        4.364215000     -0.128909000      0.479134000
6        5.469095000      2.450763000      0.455069000
1        5.888753000      3.450736000      0.418982000
6        4.133624000      2.210843000      0.179827000
6        3.248442000      3.321383000     -0.236581000
6        3.724886000      4.609987000     -0.502272000
1        4.781890000      4.836804000     -0.403142000
6        2.849477000      5.601645000     -0.909623000
1        3.219145000      6.604163000     -1.117124000
6        1.501331000      5.295932000     -1.052905000
1        0.774573000      6.038830000     -1.371321000
6        1.095917000      4.001020000     -0.776432000
1        0.049737000      3.711949000     -0.866410000
6       -0.610964000      1.483507000      0.332926000
6       -1.329859000      1.685254000     -0.862079000
6       -2.606975000      2.236033000     -0.865541000
6       -3.219538000      2.584372000      0.341661000
6       -2.551798000      2.352049000      1.543846000
6       -1.269708000      1.806904000      1.531404000
7        3.566879000      0.979125000      0.243245000
7        1.937499000      3.037642000     -0.384389000
8        3.907237000     -1.284687000      0.399758000
46       1.338044000      1.030754000      0.279413000
6       -4.608119000      3.117965000      0.311567000
9       -5.017286000      3.583271000      1.494550000
9       -4.762617000      4.100063000     -0.585455000
9       -5.499076000      2.155404000     -0.047599000
1       -0.764773000      1.639129000      2.483349000
1       -3.026626000      2.613642000      2.488699000
1       -3.132430000      2.401862000     -1.808359000
1       -0.878011000      1.416125000     -1.817528000
6       -1.892500000     -3.425773000      1.258383000
8       -2.315787000     -3.531280000     -0.019148000
6       -0.642240000     -2.679419000      1.548008000
6       -0.302655000     -1.519380000      0.828207000
6        0.171314000     -3.070670000      2.616497000
6        0.798893000     -0.716133000      1.161953000
6        1.268905000     -2.290798000      2.968637000
6        1.569576000     -1.128385000      2.262041000
1       -0.936661000     -1.223521000     -0.008590000
1       -0.066318000     -3.980153000      3.168398000
1        0.233352000     -0.522922000     -3.108917000
1        1.899283000     -2.592655000      3.805975000
1        2.439887000     -0.544916000      2.559859000
8        0.433113000     -1.444917000     -2.884001000
8       -1.732452000     -1.225124000     -2.339518000
6       -0.737562000     -1.966807000     -2.365006000
8       -0.609485000     -3.150448000     -1.961763000
55      -3.950820000     -0.946413000     -0.257141000
55       2.219325000     -3.276410000     -0.852760000
6       -2.696906981     -4.071883657      2.401654809
1       -3.737950471     -4.247378607      2.107480663
1       -2.269306648     -5.037634805      2.694212870
1       -2.708739012     -3.432866017      3.291949777

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





















































