%nprocshared=32
%mem=96GB
#p opt=(TS,calcfc,noeigentest,modredundant,maxstep=3)  FREQ    genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6        0.353387000     -5.004824000     -0.034423000
1        1.348750000     -5.435755000     -0.103682000
6       -0.774890000     -5.777143000      0.088098000
1       -0.688182000     -6.862137000      0.118179000
6        0.228042000     -3.589702000     -0.076688000
6       -2.043200000     -5.182284000      0.172216000
1       -2.933312000     -5.798327000      0.258207000
6       -2.116036000     -3.802337000      0.132702000
6       -3.383253000     -3.045679000      0.207512000
6       -4.623113000     -3.656935000      0.384699000
1       -4.691221000     -4.736874000      0.483202000
6       -5.770475000     -2.879980000      0.442767000
1       -6.741260000     -3.351121000      0.582085000
6       -5.662486000     -1.500469000      0.324022000
1       -6.534125000     -0.852861000      0.364754000
6       -4.400579000     -0.951286000      0.154046000
1       -4.255850000      0.124079000      0.058386000
6       -1.818260000      0.993991000     -0.207365000
6       -1.863083000      1.816483000      0.927048000
6       -2.379897000      3.104346000      0.853173000
6       -2.850573000      3.598998000     -0.363448000
6       -2.796191000      2.805383000     -1.504677000
6       -2.279512000      1.513946000     -1.422765000
7       -1.004480000     -3.041263000      0.014017000
7       -3.292560000     -1.697430000      0.096579000
8        1.249920000     -2.823068000     -0.200498000
46      -1.304485000     -0.938792000     -0.085571000
6       -3.400906000      4.984274000     -0.397079000
9       -3.841247000      5.338670000     -1.610473000
9       -4.432237000      5.129867000      0.453694000
9       -2.486500000      5.896460000     -0.027300000
1       -2.246667000      0.901845000     -2.326327000
1       -3.156567000      3.193669000     -2.455669000
1       -2.418957000      3.734128000      1.742715000
1       -1.493540000      1.449555000      1.885546000
6        2.628021000      1.889341000      2.312819000
8        2.207377000      1.430859000      3.361926000
6        2.115288000      1.396845000      1.002262000
6        1.221789000      0.324655000      0.995141000
6        2.513818000      1.950533000     -0.219449000
6        0.697532000     -0.200625000     -0.196540000
6        2.024447000      1.444802000     -1.419700000
6        1.125611000      0.386296000     -1.405232000
1        0.942053000     -0.109731000      1.956395000
1        3.224935000      2.775318000     -0.241690000
1        0.842008000     -1.556171000     -0.210728000
1        2.354606000      1.876067000     -2.363861000
1        0.749993000     -0.010740000     -2.350399000
6        3.689045000      2.957600000      2.305485000
1        3.994626000      3.166260000      3.335161000
1        4.562051000      2.636012000      1.719627000
1        3.315009000      3.884399000      1.849156000
6        5.073646000     -0.464827000      0.851513000
6        4.342682000     -1.158381000     -0.114585000
6        6.035037000      0.456324000      0.430694000
1        3.568818000     -1.864994000      0.195628000
1        6.611964000      1.007041000      1.179348000
6        4.563227000     -0.950065000     -1.476395000
6        6.279150000      0.686725000     -0.924972000
6        5.530412000     -0.020975000     -1.865436000
1        5.702160000      0.158227000     -2.930217000
6        7.339041000      1.655678000     -1.359170000
1        8.312890000      1.157811000     -1.476448000
1        7.096922000      2.116203000     -2.325876000
1        7.478402000      2.461040000     -0.626100000
6        4.837311000     -0.705893000      2.313399000
1        4.862297000      0.227905000      2.892949000
1        3.866216000     -1.184153000      2.494090000
1        5.609459000     -1.363178000      2.739966000
6        3.775963000     -1.707822000     -2.504516000
1        2.905094000     -2.204398000     -2.056549000
1        3.422950000     -1.046972000     -3.309110000
1        4.389589000     -2.486112000     -2.982333000

B 26 46 B
B 41 54 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
****
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


















































