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

opt freq

 0 1
6       -3.101155000     -3.615592000     -1.272145000
1       -2.806029000     -4.641795000     -1.486027000
6       -4.397564000     -3.194614000     -1.402474000
1       -5.171143000     -3.889763000     -1.730720000
6       -2.059907000     -2.707669000     -0.863116000
6       -4.728705000     -1.857491000     -1.128685000
1       -5.739030000     -1.485188000     -1.279194000
6       -3.704309000     -1.011569000     -0.732551000
6       -3.982900000      0.422350000     -0.483772000
6       -5.225906000      0.872068000     -0.028800000
1       -6.017664000      0.156807000      0.183398000
6       -5.424454000      2.229258000      0.176613000
1       -6.385091000      2.595005000      0.535583000
6       -4.376958000      3.111094000     -0.068838000
1       -4.486511000      4.182623000      0.080566000
6       -3.169558000      2.584593000     -0.506521000
1       -2.311877000      3.230607000     -0.700780000
6        1.285531000      0.248891000     -0.557002000
6        1.640149000      0.644042000      0.777888000
6        1.574819000      1.949250000      1.205362000
6        1.164068000      2.971415000      0.321448000
6        0.824715000      2.655883000     -0.977006000
6        0.871371000      1.315849000     -1.436071000
7       -2.421575000     -1.403005000     -0.580580000
7       -2.972950000      1.279864000     -0.711463000
8       -0.869443000     -3.082009000     -0.729827000
46      -0.869148000      0.312322000     -0.741590000
6        1.009938000      4.353639000      0.839350000
9        0.946366000      5.272381000     -0.134764000
9       -0.118145000      4.496178000      1.568696000
9        2.017590000      4.708952000      1.655244000
1        0.862201000      1.142598000     -2.516306000
1        0.541930000      3.441669000     -1.676264000
1        1.872394000      2.205922000      2.221469000
1        2.057224000     -0.099431000      1.459491000
6        2.959433000     -1.619883000     -0.348051000
8        2.769898000     -2.381859000      0.595823000
6        1.780073000     -1.087402000     -1.124453000
1        0.988068000     -1.850697000     -1.075755000
1        2.026221000     -0.953048000     -2.186420000
6        4.334910000     -1.170218000     -0.687488000
6        5.416588000     -1.789015000     -0.050272000
6        4.578148000     -0.139799000     -1.601991000
6        6.716486000     -1.395606000     -0.330150000
6        5.880429000      0.263642000     -1.871763000
6        6.949321000     -0.366454000     -1.241133000
1        5.210849000     -2.585836000      0.662005000
1        3.748323000      0.365774000     -2.093991000
1        7.553329000     -1.888296000      0.162249000
1        6.061613000      1.072456000     -2.577340000
1        7.969505000     -0.053673000     -1.458937000
55      -0.180639000     -2.237040000      2.004611000

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





















































