%nprocshared=32
%mem=96GB
#p   opt=(calcf,modredundant,maxstep=10)  FREQ   genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6       -3.260051000      3.495910000     -0.376963000
1       -4.322137000      3.366739575     -0.585262000
6       -2.727078000      4.717988575     -0.078341000
1       -3.367182000      5.600358575     -0.044182000
6       -2.427827000      2.319816575     -0.440268425
6       -1.354531000      4.841647150      0.183024000
1       -0.922415575      5.814582150      0.411088425
6       -0.579516000      3.692297150      0.118754575
6        0.879151575      3.734772575      0.392232000
6        1.545655000      4.878575575      0.844056575
1        0.996568000      5.796387575      1.036470575
6        2.909437575      4.835749575      1.065816575
1        3.430909575      5.722647575      1.421816575
6        3.602356575      3.652813575      0.833609575
1        4.674949575      3.576813575      0.994129575
6        2.878661575      2.554683575      0.396746000
1        3.364416000      1.594032575      0.206725425
7       -1.084057575      2.478922726     -0.186928850
7        1.558966150      2.591275150      0.187184425
8       -2.895723425      1.186580000     -0.710649425
46       0.366705000      0.767256301     -0.400936425
6        4.290120425     -1.682395274     -0.268888425
6        3.414926699     -1.765264124      0.811498425
6        2.117483399     -1.292124601      0.677469699
6        1.706670771     -0.668404105     -0.508673902
6        2.553251974     -0.733003026     -1.626960301
6        3.850756699     -1.196605124     -1.497619425
1        3.758486124     -2.178509673      1.757887150
1        1.441804399     -1.328433353      1.534406124
1        2.209545549     -0.326751203     -2.583742026
1        4.536566274     -1.164849673     -2.344893850
6        5.715749850     -2.086325850     -0.143238000
9        6.065541850     -3.000740425     -1.063232000
9        6.010680850     -2.598560425      1.057578000
9        6.549858000     -1.041110000     -0.335773000
6       -0.521038549     -2.443517026     -0.326053699
8       -0.160724876     -3.562466601     -0.692109000
6       -0.323639267     -1.217179477     -1.122033974
1       -1.274077489     -0.654702222     -1.247943921
1        0.111875451     -1.499231928     -2.098380575
6       -1.326655425     -2.333896575      0.945983425
6       -1.863969000     -3.514547000      1.477259000
6       -1.630385425     -1.116040000      1.563481850
6       -2.707748000     -3.472690000      2.579546000
6       -2.469886425     -1.074543000      2.673924850
6       -3.017612425     -2.253236425      3.180365425
1       -1.604730000     -4.453439575      0.995086575
1       -1.217538425     -0.188476425      1.162763425
1       -3.121412000     -4.400185425      2.984027000
1       -2.690677425     -0.120842425      3.142240850
1       -3.671252425     -2.218019425      4.051189425
55      -4.243517000     -1.381173000     -0.841135000

B 25 38 B
B 21 38 B
B 20 52 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





















































