%nprocshared=32
%mem=96GB
#p   opt=(TS,noeigentest,calcfc,modredundant,maxstep=1) FREQ   genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6        3.037511000     -4.610620000     -1.616684000
1        2.452574000     -5.462157000     -1.959268000
6        4.392046000     -4.558034000     -1.768446000
1        4.923771000     -5.378341000     -2.250687000
6        2.304099000     -3.543270000     -0.967628000
6        5.115633000     -3.446180000     -1.291067000
1        6.195759000     -3.405546000     -1.395976000
6        4.399514000     -2.415660000     -0.715660000
6        5.061138000     -1.226288000     -0.150630000
6        6.443324000     -1.125122000      0.021182000
1        7.086718000     -1.942658000     -0.290246000
6        6.990066000      0.001916000      0.609801000
1        8.066823000      0.078083000      0.746645000
6        6.146556000      1.022525000      1.035314000
1        6.528147000      1.919554000      1.515226000
6        4.785565000      0.873756000      0.838871000
1        4.081752000      1.641727000      1.149212000
6        1.701995000      1.383739000      0.244980000
6        2.112438000      2.415537000     -0.612011000
6        1.659389000      3.721801000     -0.438809000
6        0.794850000      4.017912000      0.614115000
6        0.397925000      3.011119000      1.495533000
6        0.850268000      1.708093000      1.310584000
7        3.048195000     -2.431484000     -0.594994000
7        4.253946000     -0.211875000      0.255526000
8        1.087323000     -3.611653000     -0.740038000
46       2.251637000     -0.501806000     -0.124914000
6        0.181713000      5.372862000      0.726616000
9       -0.024409000      5.738442000      1.996596000
9        0.923282000      6.323443000      0.146655000
9       -1.025202000      5.405877000      0.120741000
1        0.518361000      0.930090000      2.000219000
1       -0.273934000      3.246613000      2.320704000
1        1.974568000      4.509094000     -1.122654000
1        2.792729000      2.198026000     -1.437789000
6       -0.609449000     -1.439949000     -0.217817000
8        0.309899000     -0.820362000     -0.817733000
6       -0.590065000     -1.569265000      1.268052000
6        0.464769000     -2.172201000      1.957620000
6       -1.645483000     -0.984695000      1.980677000
6        0.466309000     -2.181725000      3.348715000
6       -1.624622000     -0.982221000      3.373492000
6       -0.570512000     -1.580585000      4.059012000
1        1.248496000     -2.665817000      1.385982000
1       -2.453158000     -0.492025000      1.430340000
1        1.283027000     -2.665996000      3.882165000
1       -2.429979000     -0.498709000      3.926219000
1       -0.557481000     -1.581090000      5.148239000
8       -3.546777000      0.098079000     -0.390822000
8       -4.950301000     -0.780771000     -1.906957000
6       -4.322985000      0.242594000     -1.507238000
8       -4.335667000      1.377171000     -2.056532000
55      -5.314814000     -2.172300000      0.611896000
55      -1.481047000      1.968978000     -1.574511000
6       -1.805385000     -1.831544000     -0.910316000
1       -2.224391000     -2.764506000     -0.515357000
1       -2.664693000     -0.949737000     -0.680666000
1       -1.665562000     -1.883873000     -1.995003000

B 57 49 B

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





















































