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

opt freq

0 1
6       -4.949052089     -1.888422696      1.222563607
1       -5.618433785     -1.757389696      2.069894911
6       -5.270995089     -2.688259000      0.162568911
1       -6.214612089     -3.225435607      0.142561519
6       -3.703350393     -1.162086089      1.261026000
6       -4.376809393     -2.804807304     -0.919955089
1       -4.621027089     -3.433645911     -1.770213785
6       -3.168536696     -2.137640696     -0.838238696
6       -2.191204000     -2.211150304     -1.940337000
6       -2.563117304     -2.583340000     -3.238462696
1       -3.600218607     -2.820742089     -3.451467696
6       -1.614461607     -2.611102911     -4.246497000
1       -1.902346911     -2.891148607     -5.257702000
6       -0.301257304     -2.268911822     -3.951280000
1        0.477602696     -2.272336430     -4.708939000
6        0.002654304     -1.895439126     -2.653059000
1        1.013493607     -1.609514734     -2.375308304
6        1.377980000     -1.322698963      0.122578481
6        2.037373911     -0.320490785     -0.597937037
6        3.404588911     -0.417505696     -0.832529126
6        4.123711000     -1.511816393     -0.341764607
6        3.465120089     -2.526310874      0.342274911
6        2.092289089     -2.434392659      0.568780304
7       -2.806186696     -1.378333785      0.230576393
7       -0.912329696     -1.856667215     -1.673310000
8       -3.444378393     -0.346182785      2.171903696
46      -0.592424393     -1.193994748      0.324366178
6        5.591990000     -1.563230304     -0.597357000
9        6.166059393     -2.663003607     -0.105975393
9        5.871146607     -1.522277911     -1.914547696
9        6.225126607     -0.506941607     -0.055599000
1        1.588549481     -3.229120444      1.118632519
1        4.019528481     -3.391673570      0.702597430
1        3.921171519      0.351004089     -1.409328341
1        1.459434519      0.488393911     -1.045812556
6        0.614350266      1.334189140      2.290638393
8       -0.110209304      1.534025584      1.245157963
6        1.297228014      2.286768481      3.016147178
1        1.140154799      3.348616570      2.808500140
1       -1.239368696      0.472755000     -2.822822000
1        1.804576584      2.043789822      3.950389000
6        0.672468089     -0.076007341      2.791788734
6       -0.483042304     -0.869137556      2.626449860
6        1.795255000     -0.643117215      3.404537430
6       -0.501192178     -2.206537949      3.076773164
6        1.768517126     -1.966565911      3.829794341
6        0.627238037     -2.757662430      3.662471556
1       -1.442125607     -0.374932379      2.421477734
1        2.701339393     -0.048800000      3.518334911
1       -1.423251570     -2.780852164      2.991431771
1        2.658006037     -2.395590696      4.290420734
1        0.624407556     -3.793066126      4.003800164
8       -0.913630000      3.260757000     -1.792129696
8        0.538214696      1.746043911     -2.638777519
6       -0.586238000      2.170225304     -2.289087607
8       -1.652348696      1.272515000     -2.460587000
55       1.831905696      3.330044089     -0.307604000
55      -2.865342000      2.091204304      0.324325000

B 27 37 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





















































