%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       -4.562373000      1.235378000      1.117402000
1       -5.168251000      2.029969000      0.685279000
6       -4.664036000      0.877627000      2.429625000
1       -5.360174000      1.392078000      3.092081000
6       -3.657785000      0.552233000      0.219336000
6       -3.866088000     -0.169007000      2.930253000
1       -3.934632000     -0.465020000      3.972627000
6       -2.935151000     -0.735288000      2.080866000
6       -2.029983000     -1.793830000      2.573906000
6       -2.298792000     -2.534561000      3.728241000
1       -3.213371000     -2.353564000      4.285863000
6       -1.407726000     -3.507661000      4.148314000
1       -1.612055000     -4.084149000      5.048508000
6       -0.257649000     -3.738948000      3.401932000
1        0.471815000     -4.491030000      3.690954000
6       -0.055137000     -2.982950000      2.259407000
1        0.829295000     -3.124873000      1.639985000
7       -2.771622000     -0.360374000      0.783806000
7       -0.914776000     -2.040452000      1.852256000
8       -3.675766000      0.758754000     -1.008091000
46      -0.627175000     -0.717760000      0.187965000
6        3.913809000     -2.209145000     -0.068295000
6        3.554801000     -1.190922000      0.816402000
6        2.247490000     -0.714897000      0.854561000
6        1.276081000     -1.255917000     -0.001557000
6        1.650127000     -2.275389000     -0.885658000
6        2.957273000     -2.754963000     -0.919275000
1        4.303869000     -0.771480000      1.490904000
1        2.002121000      0.091191000      1.554474000
1        0.916173000     -2.700855000     -1.571695000
1        3.233280000     -3.546063000     -1.614549000
6        5.336366000     -2.649723000     -0.104499000
9        5.790467000     -2.995091000      1.110789000
9        6.149033000     -1.664216000     -0.534801000
9        5.535942000     -3.697090000     -0.913698000
53      -0.217872000      0.628502000     -2.153313000
55      -3.198658000     -1.839048000     -2.360639000
6        0.688337000      2.160598000      2.218869000
8        1.964216000      2.193858000      2.311963000
6       -0.138354000      1.142541000      2.646145000
1       -1.221415000      1.249112000      2.643916000
1        0.286923000      0.306849000      3.205719000
6        0.034559000      3.335704000      1.530903000
6        0.651634000      4.591052000      1.588494000
6       -1.132727000      3.211268000      0.768585000
6        0.107655000      5.690072000      0.929228000
6       -1.672620000      4.301422000      0.095695000
6       -1.056848000      5.549069000      0.175337000
1        1.566883000      4.682829000      2.174533000
1       -1.602364000      2.232173000      0.679232000
1        0.591880000      6.664557000      1.005378000
1       -2.570395000      4.161506000     -0.507525000
1       -1.477922000      6.405905000     -0.350205000
55       2.807323000      2.486632000     -0.524735000

B 21 40 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





















































