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

opt freq

0 1
6       -4.936807000     -1.884341000      1.230727000
1       -5.602107000     -1.753308000      2.082140000
6       -5.258750000     -2.688259000      0.174814000
1       -6.202367000     -3.233599000      0.162970000
6       -3.695187000     -1.149841000      1.261026000
6       -4.368646000     -2.808889000     -0.907710000
1       -4.608782000     -3.445891000     -1.753887000
6       -3.164455000     -2.133559000     -0.834157000
6       -2.191204000     -2.215232000     -1.940337000
6       -2.567199000     -2.583340000     -3.234381000
1       -3.608382000     -2.808497000     -3.447386000
6       -1.622625000     -2.623348000     -4.246497000
1       -1.914592000     -2.899312000     -5.257702000
6       -0.305339000     -2.293402000     -3.951280000
1        0.473521000     -2.304990000     -4.708939000
6        0.006736000     -1.924011000     -2.653059000
1        1.021657000     -1.646250000     -2.379390000
6        1.377980000     -1.281882000      0.102170000
6        2.049619000     -0.304164000     -0.638754000
6        3.416834000     -0.413424000     -0.861101000
6        4.123711000     -1.503653000     -0.349928000
6        3.452875000     -2.497739000      0.354520000
6        2.080044000     -2.389494000      0.572862000
7       -2.802105000     -1.362007000      0.222413000
7       -0.908248000     -1.872994000     -1.673310000
8       -3.436215000     -0.329856000      2.167822000
46      -0.584261000     -1.136851000      0.299876000
6        5.591990000     -1.567312000     -0.597357000
9        6.157896000     -2.671166000     -0.097812000
9        5.879310000     -1.534523000     -1.910466000
9        6.233290000     -0.515104000     -0.055599000
1        1.568141000     -3.167895000      1.139041000
1        3.999120000     -3.359020000      0.735251000
1        3.941580000      0.338759000     -1.454227000
1        1.479843000      0.500639000     -1.107038000
6        0.577615000      1.268882000      2.282475000
8       -0.114291000      1.407493000      1.204341000
6        1.203349000      2.266360000      2.991657000
1        1.029949000      3.315963000      2.743193000
1       -1.235287000      0.472755000     -2.822822000
1        1.678044000      2.068280000      3.950389000
6        0.660223000     -0.120906000      2.828524000
6       -0.487124000     -0.930363000      2.691757000
6        1.795255000     -0.659444000      3.437191000
6       -0.476702000     -2.259600000      3.146162000
6        1.797089000     -1.978811000      3.874693000
6        0.668055000     -2.790316000      3.723697000
1       -1.450289000     -0.460648000      2.458213000
1        2.693176000     -0.048800000      3.530580000
1       -1.390598000     -2.850241000      3.068984000
1        2.698823000     -2.391509000      4.327156000
1        0.685633000     -3.821638000      4.073189000
8       -0.913630000      3.260757000     -1.788048000
8        0.534133000      1.758289000     -2.659186000
6       -0.586238000      2.174307000     -2.297251000
8       -1.648267000      1.272515000     -2.460587000
55       1.827824000      3.317799000     -0.307604000
55      -2.865342000      2.095286000      0.324325000

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





















































