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

opt freq

0 1
6       -1.479456000      2.828636000     -3.092111000
1       -0.857060000      3.448836000     -3.736518000
6       -2.809535000      3.093733000     -2.906477000
1       -3.278250000      3.942577000     -3.405685000
6       -0.848739000      1.700061000     -2.453006000
6       -3.579707000      2.262625000     -2.076488000
1       -4.641650000      2.451064000     -1.949829000
6       -2.943900000      1.197111000     -1.454585000
6       -3.704693000      0.280340000     -0.564001000
6       -5.030279000      0.520984000     -0.183278000
1       -5.552737000      1.413503000     -0.517328000
6       -5.684425000     -0.387247000      0.635543000
1       -6.715854000     -0.207170000      0.933083000
6       -5.007500000     -1.521775000      1.072467000
1       -5.482004000     -2.259782000      1.714467000
6       -3.691644000     -1.686356000      0.665430000
1       -3.111195000     -2.556272000      0.979266000
7       -1.631205000      0.921759000     -1.622112000
7       -3.059712000     -0.817396000     -0.129015000
8        0.362552000      1.436191000     -2.627476000
46      -0.813755000     -0.888037000     -0.564218000
6        1.946067000     -1.015357000      1.865323000
6        2.105898000     -1.067092000      0.498935000
6        1.185578000     -1.778781000     -0.317309000
6        0.093347000     -2.464288000      0.324881000
6       -0.016050000     -2.433779000      1.754129000
6        0.873150000     -1.701822000      2.495461000
1        2.963862000     -0.587449000      0.022805000
1        1.497716000     -2.049265000     -1.327319000
1       -0.818739000     -2.985002000      2.243282000
1        0.761146000     -1.644457000      3.578536000
6        2.855002000     -0.227797000      2.735773000
9        2.209555000      0.804498000      3.325495000
9        3.896756000      0.301188000      2.080021000
9        3.357767000     -0.960297000      3.745479000
53      -0.695857000     -4.283817000     -0.641300000
55       1.614126000      2.557625000     -0.039814000

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





















































