%chk=TS-isom.chk
%nprocshared=8
%mem=62GB
#p opt=(TS,CalcFC,noeigentest) iop(1/8=10) freq=noraman b3lyp/gen pseudo=read nosymm scrf=(smd,solvent=1-Hexanol)

TS-isom

-1 1
 N                  1.64565500   12.38260800   -0.05546200
 O                  3.64931300   10.54871400    0.21336800
 O                  1.07710400    9.58132800    0.67796200
 O                  1.03784200   11.65198800    2.57858800
 Cl                 6.00619200    9.03965900   -0.83848600
 Cl                 6.80388600   13.60007000   -3.76272400
 Cl                -1.00332700    7.48561300    1.05059600
 Cl                -3.50893600   10.12444300   -3.03842700
 Cl                 1.13919300   12.35933600    5.52934200
 Cl                 0.51198000   17.45735300    3.62957200
 C                  2.83739400   13.24768300   -0.32910600
 H                  3.15018000   13.65403100    0.63913000
 H                  2.51894000   14.10222400   -0.94202300
 C                  3.99808600   12.56260800   -1.00898700
 C                  4.35148600   11.24008300   -0.63253200
 C                  5.49692900   10.69971900   -1.26478700
 C                  6.24655000   11.39514100   -2.19859000
 H                  7.11456500   10.93757300   -2.65175500
 C                  5.85177600   12.68171300   -2.53685700
 C                  4.73863000   13.26655800   -1.95846800
 H                  4.44786900   14.27143800   -2.24092500
 C                  1.20966500   11.67521100   -1.30418500
 H                  2.06458000   11.09848100   -1.65502800
 H                  0.97862700   12.42503900   -2.07237500
 C                  0.02533100   10.75399600   -1.12709800
 C                  0.07793200    9.72061900   -0.15268800
 C                 -1.01258300    8.82243200   -0.13568500
 C                 -2.09461900    8.92533900   -0.99503900
 H                 -2.90747200    8.21538300   -0.93704800
 C                 -2.10696000    9.96133300   -1.91672600
 C                 -1.06516100   10.86984400   -1.99042800
 H                 -1.09224300   11.66349000   -2.72730100
 C                  0.52262600   13.25063000    0.41840100
 H                 -0.36133700   12.61052800    0.45346100
 H                  0.34180100   14.03460800   -0.32950500
 C                  0.72827600   13.85157200    1.77917700
 C                  0.92593900   12.92909200    2.83676000
 C                  0.94839700   13.46474000    4.14094500
 C                  0.82526400   14.82434800    4.39090000
 H                  0.86134100   15.19596500    5.40519300
 C                  0.66314300   15.68744700    3.31681800
 C                  0.60884900   15.21907000    2.01326100
 H                  0.45489100   15.90864400    1.19183100
 Al                 2.22298900   10.80703300    1.39546900
 C                  2.35215900    7.56351600    3.84711800
 C                  2.05632700    7.82087100    5.32381600
 C                  3.52391700    6.61847000    3.57435100
 H                  1.44971100    7.17847500    3.36900100
 H                  1.32884200    8.61876900    5.43754900
 H                  2.94463900    8.01682100    5.91111300
 I                  1.08880800    6.07668900    6.29850500
 H                  4.43428300    7.06976700    3.97806400
 H                  3.34647000    5.69152700    4.13051300
 O                  2.52784700    8.83617000    3.18221600
 C                  3.52932300    9.72503000    3.57614700
 O                  3.50119700   10.73161500    2.77357800
 O                  4.26109800    9.51614700    4.51633200
 C                  3.69777000    6.29807300    2.08534800
 H                  2.77291500    5.84827900    1.70130900
 H                  3.83929400    7.22641600    1.52379900
 C                  4.87374500    5.35532400    1.80816000
 H                  5.79926100    5.82298200    2.16494700
 H                  4.75114700    4.43462100    2.39365400
 C                  5.02098900    5.00153900    0.32509300
 H                  5.16181400    5.90152400   -0.28018800
 H                  5.87770500    4.34247400    0.15234000
 H                  4.12710000    4.49088500   -0.04805500

C,H,O,N 0
6-311G**
****
Al     0 
S   2   1.00
      0.9615000             -0.5021546        
      0.1819000              1.2342547        
S   1   1.00
      0.0657000              1.0000000        
P   2   1.00
      1.9280000             -0.0712584        
      0.2013000              1.0162966        
P   1   1.00
      0.0580000              1.0000000        
****
Cl     0 
S   2   1.00
      2.2310000             -0.4900589        
      0.4720000              1.2542684        
S   1   1.00
      0.1631000              1.0000000        
P   2   1.00
      6.2960000             -0.0635641        
      0.6333000              1.0141355        
P   1   1.00
      0.1819000              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        
****

AL     0
AL-ECP     2     10
d   potential
  5
1    304.7291926            -10.0000000        
2     61.5299768            -63.8079837        
2     13.9259006            -22.8972174        
2      4.1463626             -8.0063232        
2      1.3715443             -0.8829345        
s-d potential
  5
0    467.8437756              3.0000000        
1     79.3992216             50.9705682        
2     25.4035967            143.8716460        
2      6.9954696             48.0055753        
2      1.7860129             14.0114180        
p-d potential
  6
0    776.2717190              5.0000000        
1    118.4992254             93.0595424        
2     34.4107276            266.7686329        
2      8.7859563             70.0725805        
2      2.3406228             17.2290839        
2      0.7398386              0.7105331        
CL     0
CL-ECP     2     10
d   potential
  5
1     94.8130000            -10.0000000        
2    165.6440000             66.2729170        
2     30.8317000            -28.9685950        
2     10.5841000            -12.8663370        
2      3.7704000             -1.7102170        
s-d potential
  5
0    128.8391000              3.0000000        
1    120.3786000             12.8528510        
2     63.5622000            275.6723980        
2     18.0695000            115.6777120        
2      3.8142000             35.0606090        
p-d potential
  6
0    216.5263000              5.0000000        
1     46.5723000              7.4794860        
2    147.4685000            613.0320000        
2     48.9869000            280.8006850        
2     13.2096000            107.8788240        
2      3.1831000             15.3439560        
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    

