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

opt freq

0 1
6        1.187182000     -3.893054000      2.872248000
1        0.777491000     -4.036668000      3.870946000
6        1.962389000     -4.843901000      2.264140000
1        2.189858000     -5.779884000      2.775557000
6        0.885961000     -2.649925000      2.215533000
6        2.475458000     -4.601851000      0.980663000
1        3.126868000     -5.317647000      0.484948000
6        2.174082000     -3.387829000      0.381903000
6        2.736147000     -3.095138000     -0.961583000
6        2.772483000     -4.083303000     -1.951012000
1        2.363589000     -5.070614000     -1.745066000
6        3.307859000     -3.777789000     -3.195003000
1        3.335549000     -4.529785000     -3.982011000
6        3.802646000     -2.497360000     -3.418125000
1        4.239473000     -2.214228000     -4.373285000
6        3.726174000     -1.579339000     -2.376738000
1        4.106380000     -0.562258000     -2.504201000
6       -3.523925000      0.466534000     -1.579131000
6       -4.173512000      1.373767000     -0.725215000
6       -5.527683000      1.254587000     -0.439020000
6       -6.266515000      0.217182000     -0.999882000
6       -5.645397000     -0.688308000     -1.860811000
6       -4.296554000     -0.560317000     -2.149553000
7        1.403386000     -2.437967000      0.954416000
7        3.199813000     -1.854582000     -1.182544000
8        0.159264000     -1.777239000      2.761628000
46       1.074062000     -0.488171000     -0.273827000
6       -7.708688000      0.014493000     -0.669990000
9       -8.455737000     -0.138927000     -1.771290000
9       -7.886464000     -1.099204000      0.063393000
9       -8.223908000      1.030870000      0.027851000
1       -3.837049000     -1.254023000     -2.851949000
1       -6.227930000     -1.488536000     -2.316564000
1       -6.007323000      1.967199000      0.228749000
1       -3.602292000      2.173496000     -0.254281000
6        0.589057000      3.231542000     -1.810817000
8       -0.041724000      4.200892000     -1.414165000
6       -0.019710000      1.875611000     -1.843297000
6       -1.393360000      1.783327000     -1.695074000
6        0.757244000      0.700309000     -2.078271000
6       -2.069538000      0.552710000     -1.804404000
6        0.081749000     -0.546528000     -2.242408000
6       -1.316657000     -0.593574000     -2.076550000
1       -1.942987000      2.708952000     -1.530914000
1        1.777424000      0.803947000     -2.452248000
1        0.586977000     -1.399645000     -2.699280000
1       -1.813588000     -1.559978000     -2.180860000
55      -2.324397000     -0.995725000      1.429411000
6        1.987986000      3.391475000     -2.348233000
1        2.308337000      4.429580000     -2.213961000
1        2.701598000      2.721767000     -1.849805000
1        2.010367000      3.147104000     -3.420214000
6        3.434551000      1.792323000      0.813700000
6        2.869787000      3.061404000      0.804484000
6        1.599141000      3.242707000      1.344146000
6        0.925971000      2.161890000      1.901132000
6        1.507264000      0.890043000      1.939392000
6        2.780375000      0.701999000      1.388526000
6       -0.474183000      2.338808000      2.379513000
9       -1.370226000      2.111639000      1.387209000
9       -0.795771000      1.478641000      3.358761000
9       -0.720603000      3.570278000      2.829846000
1        3.264618000     -0.270349000      1.452250000
1        1.003948000      0.046807000      2.424499000
1        1.138066000      4.227823000      1.320031000
1        3.402554000      3.905688000      0.371531000
53       5.331283000      1.493131000     -0.097769000

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
****
I     0
S    2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S    1   1.00
      0.1336000              1.0000000
P    2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P    1   1.00
      0.1053000              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
I     0
I-ECP     3     46
f potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-f potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-f potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-f potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657





















































