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

opt freq

0 1
6       -5.082530000      0.911425000     -0.430433000
1       -5.633613000      1.847122000     -0.478003000
6       -5.654189000     -0.295251000     -0.728707000
1       -6.696100000     -0.351721000     -1.039300000
6       -3.715587000      0.976463000     -0.038230000
6       -4.892623000     -1.465891000     -0.613727000
1       -5.337300000     -2.429584000     -0.840903000
6       -3.567802000     -1.353898000     -0.236161000
6       -2.719085000     -2.550657000     -0.067907000
6       -3.247069000     -3.842040000     -0.018154000
1       -4.320147000     -3.993751000     -0.085602000
6       -2.405346000     -4.930336000      0.142190000
1       -2.815994000     -5.936958000      0.182330000
6       -1.038379000     -4.714235000      0.257987000
1       -0.336263000     -5.533771000      0.384071000
6       -0.572797000     -3.411475000      0.217187000
1        0.487298000     -3.188926000      0.311049000
6        1.188022000     -0.776194000     -0.015701000
6        1.947433000     -0.571936000     -1.172699000
6        3.311355000     -0.832448000     -1.170983000
6        3.935548000     -1.280789000     -0.005685000
6        3.195092000     -1.467015000      1.156031000
6        1.823538000     -1.215394000      1.147886000
7       -2.970654000     -0.155263000      0.004786000
7       -1.385195000     -2.355610000      0.064524000
8       -3.228802000      2.128434000      0.262481000
46      -0.757838000     -0.379009000     -0.014713000
6        5.402397000     -1.548312000     -0.052021000
9        5.897133000     -1.934392000      1.129860000
9        5.702726000     -2.512897000     -0.939238000
9        6.094139000     -0.463664000     -0.436443000
1        1.249679000     -1.367227000      2.063932000
1        3.685305000     -1.803498000      2.067601000
1        3.902523000     -0.681975000     -2.074786000
1        1.472359000     -0.195446000     -2.078737000
6       -0.284506000      2.447349000      0.575065000
8       -0.081594000      1.548478000     -0.304668000
6       -1.059867000      2.222421000      1.725871000
1       -2.266881000      2.168166000      0.978812000
1       -1.063446000      2.979192000      2.509858000
1       -1.062081000      1.190988000      2.093941000
6        0.235008000      3.796256000      0.229338000
6        1.304710000      3.897772000     -0.665871000
6       -0.311769000      4.963091000      0.772528000
6        1.830483000      5.140250000     -0.995442000
6        0.204328000      6.206077000      0.428055000
6        1.280268000      6.297477000     -0.451027000
1        1.723669000      2.985816000     -1.087240000
1       -1.163634000      4.901337000      1.447880000
1        2.672487000      5.206555000     -1.682768000
1       -0.237360000      7.108898000      0.846977000
1        1.688368000      7.272348000     -0.713952000

B 26 39 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





















































