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

opt freq

0 1
6        5.073598871     -1.909320000      0.083721000
1        5.210080000     -2.974013000      0.258679000
6        6.068708000     -1.125633000     -0.449859000
1        7.026630871     -1.569124000     -0.710526000
6        3.824126386     -1.321830614      0.405560871
6        5.852358000      0.239159871     -0.680250000
1        6.622589000      0.849699000     -1.144891000
6        4.623925000      0.769681000     -0.328178000
6        4.244921000      2.177158000     -0.568470000
6        5.158620000      3.148170000     -0.974099000
1        6.206871000      2.891083000     -1.100391000
6        4.726522000      4.446406000     -1.201723000
1        5.434750000      5.209982000     -1.516529000
6        3.385077000      4.755177000     -1.018753000
1        3.001327000      5.758231000     -1.184570000
6        2.528136000      3.746774000     -0.604097000
1        1.468063000      3.934543000     -0.440779000
6       -0.003966000      1.877537000      0.507172000
6       -0.488757000      2.215094000     -0.769762000
6       -1.699290000      2.879891000     -0.931488000
6       -2.463105000      3.212885000      0.189041000
6       -2.008528000      2.878732000      1.462790000
6       -0.790431000      2.219218000      1.614577000
7        3.658370000      0.004871871      0.231501000
7        2.939028000      2.493475000     -0.385440000
8        2.829212357     -2.020017743      0.856313257
46       1.774162000      0.944814000      0.532757000
6       -3.793194000      3.848230000     -0.026096000
9       -4.374998000      4.244128000      1.108391000
9       -3.723695000      4.913083000     -0.837385000
9       -4.652211000      2.988024000     -0.623613000
1       -0.464166000      1.945128871      2.618818000
1       -2.607094000      3.128960000      2.337154000
1       -2.059416000      3.132577000     -1.930398000
1        0.085811000      1.946373000     -1.658214000
6       -2.605668000     -2.127302000      1.813448000
8       -2.442994000     -2.816209000      0.746157000
6       -3.786605000     -1.848784000      2.459178000
1       -4.711523000     -2.331299000      2.137724000
1       -1.244410000     -3.425715000     -3.966014000
1       -3.826269000     -1.220649000      3.348029000
6       -1.352071000     -1.468069129      2.340085000
6       -0.386288871     -1.075737000      1.409190000
6       -1.067965000     -1.254157000      3.693238000
6        0.848042871     -0.519922485      1.777172871
6        0.149857000     -0.706406129      4.101539000
6        1.108333000     -0.358298000      3.155863871
1       -0.605557257     -1.210643485      0.347938000
1       -1.804226129     -1.558606871      4.439388000
1        1.980435264     -1.293797235      1.151475912
1        0.355195000     -0.579806000      5.164824000
1        2.078067743      0.024202515      3.481695129
8       -0.486357000     -1.393945000     -1.911303000
8       -2.176722000     -1.534352000     -3.409478000
6       -1.143849000     -1.914927000     -2.831450000
8       -0.636843000     -3.157972000     -3.259716000
55      -3.325292000     -0.297160000     -0.833048000
55       0.274149000     -3.926145000     -0.328486000

B 45 50 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





















































