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

opt freq

 0 1
6       -2.903618000      3.464261000     -1.188234000
1       -3.976789000      3.318494000     -1.307012000
6       -2.314820000      4.685015000     -1.379419000
1       -2.916895000      5.551635000     -1.653178000
6       -2.124216000      2.301806000     -0.846190000
6       -0.923057000      4.821386000     -1.240655000
1       -0.438799000      5.772851000     -1.438522000
6       -0.196498000      3.696421000     -0.891640000
6        1.279417000      3.747086000     -0.802226000
6        1.997686000      4.946242000     -0.754654000
1        1.469845000      5.894880000     -0.700238000
6        3.382698000      4.920367000     -0.749313000
1        3.944663000      5.851311000     -0.704166000
6        4.038867000      3.694637000     -0.793432000
1        5.123644000      3.625649000     -0.799308000
6        3.271290000      2.541136000     -0.803301000
1        3.734955000      1.556102000     -0.809483000
7       -0.769203000      2.489421000     -0.681650000
7        1.934124000      2.563271000     -0.793382000
8       -2.651909000      1.173393000     -0.694787000
46       0.634659000      0.902495000     -0.234093000
6        4.368514000     -2.068886000     -0.094517000
6        3.648502000     -1.830748000     -1.263657000
6        2.555146000     -0.969321000     -1.237880000
6        2.155522000     -0.346844000     -0.046989000
6        2.911331000     -0.566060000      1.110695000
6        4.006094000     -1.423725000      1.086908000
1        3.939952000     -2.315355000     -2.193787000
1        2.000511000     -0.791183000     -2.160070000
1        2.634239000     -0.079478000      2.045122000
1        4.584090000     -1.592371000      1.996482000
6        5.548562000     -2.979449000     -0.085895000
9        6.707345000     -2.310534000      0.036882000
9        5.644198000     -3.714769000     -1.202176000
9        5.510329000     -3.834255000      0.950288000
53      -0.320049000      0.325756000      2.442828000
55      -3.829421000     -0.677800000      1.216303000
6       -0.936334000     -2.084257000     -1.001560000
8       -0.618632000     -0.948061000     -1.318897000
6       -0.102322000     -2.901117000     -0.060534000
1       -0.683411000     -3.652595000      0.484258000
1        0.394449000     -2.231107000      0.650601000
1        0.686461000     -3.422809000     -0.624342000
6       -2.210225000     -2.660925000     -1.531697000
6       -3.164527000     -1.761774000     -2.032322000
6       -2.489694000     -4.031371000     -1.520132000
6       -4.381390000     -2.236473000     -2.508361000
6       -3.698227000     -4.501535000     -2.024463000
6       -4.644920000     -3.605833000     -2.513217000
1       -2.928146000     -0.695380000     -2.005396000
1       -1.756688000     -4.741176000     -1.136918000
1       -5.122914000     -1.538008000     -2.894533000
1       -3.902048000     -5.570819000     -2.036042000
1       -5.590319000     -3.977208000     -2.905907000

B 21 39 B
B 21 36 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
****
I     0
S    2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S    1   1.00
      0.1336000              1.0000000
P    2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P    1   1.00
      0.1053000              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
I     0
I-ECP     3     46
f potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-f potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-f potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-f potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657





















































