%chk=Al-ephx-ts3b-1_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p scrf=(solvent=1-Hexanol) b3lyp/gen pseudo=read nosymm

Al-ephx-ts3b-1_solv-hxnol

-1 1
 7                    1.608283   11.981447   -0.375322
 8                    3.647803   10.068515   -0.176474
 8                    0.654031    9.364438   -0.681840
 8                    1.578385   10.663437    2.073435
17                    6.097014    8.862579   -1.354978
17                    7.123604   14.007456   -2.913507
17                   -1.534083    7.498941   -1.446973
17                   -2.895705   11.505689   -4.915098
17                    1.906381   10.775092    5.026811
17                   -0.291405   15.755395    4.446856
 6                    2.823795   12.811653   -0.125071
 1                    2.991574   12.806699    0.954396
 1                    2.617046   13.851380   -0.414089
 6                    4.063512   12.329312   -0.834474
 6                    4.406045   10.957139   -0.770846
 6                    5.615235   10.577892   -1.392829
 6                    6.445569   11.483339   -2.035366
 1                    7.363437   11.148048   -2.496998
 6                    6.065019   12.816498   -2.074677
 6                    4.886553   13.246120   -1.489183
 1                    4.609106   14.292187   -1.534240
 6                    1.352762   11.896679   -1.841449
 1                    2.233704   11.429248   -2.288540
 1                    1.283935   12.912351   -2.255845
 6                    0.121199   11.116035   -2.222793
 6                   -0.108565    9.850321   -1.632359
 6                   -1.212825    9.120114   -2.120277
 6                   -2.058622    9.599982   -3.108072
 1                   -2.894617    9.005054   -3.447232
 6                   -1.804168   10.854730   -3.640652
 6                   -0.729678   11.613849   -3.209816
 1                   -0.544767   12.587617   -3.646672
 6                    0.427112   12.592675    0.303428
 1                   -0.416827   11.918767    0.132933
 1                    0.183128   13.544708   -0.188126
 6                    0.603673   12.824045    1.782597
 6                    1.147814   11.792228    2.582505
 6                    1.223018   12.037163    3.970000
 6                    0.788753   13.220537    4.546987
 1                    0.862599   13.365085    5.615477
 6                    0.267499   14.205578    3.720921
 6                    0.175630   14.023715    2.351689
 1                   -0.233256   14.808577    1.727152
13                    1.955731    9.923703    0.459678
 6                    0.057824    6.799825    3.484676
 6                    1.189264    5.899533    3.950972
 6                   -1.069296    6.048013    2.782766
 1                   -0.322469    7.373873    4.326276
 1                    1.960861    6.286425    4.592440
 1                    1.217037    4.856468    3.697606
53                    0.020915    5.028014    6.302569
 1                   -0.661537    5.564042    1.887216
 1                   -1.400096    5.256984    3.462130
 8                    0.604871    7.814298    2.580906
 6                    1.755879    7.436093    2.001697
 8                    2.269467    8.217963    1.154386
 8                    2.247260    6.339572    2.350069
 6                   -2.253575    6.942933    2.407283
 1                   -1.910915    7.736375    1.736655
 1                   -2.631122    7.434158    3.313512
 6                   -3.397716    6.170474    1.741851
 1                   -3.018216    5.668107    0.844264
 1                   -3.739760    5.376265    2.416932
 6                   -4.581629    7.062672    1.358054
 1                   -4.274418    7.830983    0.642747
 1                   -5.387967    6.482572    0.898735
 1                   -4.994946    7.569728    2.236040
   
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    

