%chk=Al-ephx-ts1b_solv-hxnol.chk
%nprocshared=12
%mem=20GB
#p scrf=(solvent=1-Hexanol) b3lyp/gen pseudo=read nosymm

Al-ephx-ts1b_solv-hxnol

-1 1
 7                    1.498940   11.928357    0.011790
 8                    3.448293    9.931156    0.348890
 8                    0.387169    9.527087    0.940378
 8                    2.104759   11.486492    2.713328
17                    5.387247    8.050228   -0.912252
17                    5.968561   12.080569   -4.563817
17                   -2.067077    8.033407    1.714114
17                   -4.317116   10.845907   -2.406471
17                    3.334607   12.495718    5.232524
17                    1.527250   17.337135    3.435835
 6                    2.759842   12.596724   -0.428603
 1                    3.264276   12.946494    0.475616
 1                    2.506135   13.487850   -1.018911
 6                    3.691536   11.717449   -1.221964
 6                    4.005074   10.427350   -0.736159
 6                    4.949072    9.683540   -1.473223
 6                    5.551720   10.167941   -2.624413
 1                    6.268517    9.561793   -3.159836
 6                    5.206103   11.435500   -3.067823
 6                    4.283661   12.209914   -2.385275
 1                    4.030157   13.197812   -2.749841
 6                    0.772645   11.392799   -1.180318
 1                    1.428903   10.650688   -1.641884
 1                    0.636799   12.201913   -1.910791
 6                   -0.562172   10.769542   -0.865162
 6                   -0.646938    9.828056    0.185461
 6                   -1.901497    9.220771    0.398255
 6                   -3.013244    9.512180   -0.377684
 1                   -3.956457    9.021889   -0.183158
 6                   -2.883583   10.445652   -1.395453
 6                   -1.677712   11.078597   -1.644078
 1                   -1.600963   11.803728   -2.444961
 6                    0.633242   12.917367    0.723046
 1                   -0.259809   12.378232    1.048729
 1                    0.302893   13.683506    0.008435
 6                    1.286896   13.582482    1.906868
 6                    1.960193   12.782758    2.860223
 6                    2.480315   13.448687    3.989833
 6                    2.354806   14.816194    4.179885
 1                    2.770348   15.284701    5.060604
 6                    1.692795   15.559251    3.213866
 6                    1.163817   14.960835    2.082912
 1                    0.649184   15.561074    1.342542
13                    1.990649   10.245241    1.392827
 8                    2.378704    8.837309    2.586541
 6                    3.390687    7.778955    2.580318
 6                    2.053552    7.218911    2.515666
 6                    4.219617    7.705855    3.833348
 1                    3.958372    7.767406    1.653983
 1                    1.599532    6.981384    1.568917
 1                    1.527026    6.961809    3.418615
53                    2.585079    4.174152    2.580396
 1                    3.551875    7.757636    4.699876
 1                    4.681446    6.712648    3.846251
 6                    5.276323    8.813221    3.910505
 1                    5.927836    8.755754    3.029031
 1                    4.777426    9.787800    3.867263
 6                    6.131369    8.740432    5.179950
 1                    6.629131    7.764230    5.226905
 1                    5.474898    8.789473    6.057203
 6                    7.177227    9.856178    5.265513
 1                    7.769509    9.782792    6.182898
 1                    7.869642    9.813335    4.418330
 1                    6.700957   10.841452    5.252416

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    

