%chk=Al-catalyst_opt.chk
%nprocshared=8
%mem=18GB
#p opt freq=noraman wB97XD/gen pseudo=read nosymm

Al-catalyst_opt

0 1
13                    1.934899   10.812539    1.336542
 7                    1.483202   12.202933   -0.060865
 8                    3.653253   10.590620    0.991428
 8                    0.839539    9.520554    0.835844
 8                    1.513201   11.712464    2.797166
17                    5.921240    8.770244    0.389664
17                    6.436070   11.885219   -4.073826
17                   -1.286677    7.567813    1.527332
17                   -4.060163   10.116472   -2.436819
17                    2.270327   12.712133    5.489968
17                    1.105479   17.597161    3.328103
 6                    2.757086   12.901228   -0.466371
 1                    3.093876   13.449305    0.417960
 1                    2.516247   13.639232   -1.238559
 6                    3.855540   11.983353   -0.951718
 6                    4.274011   10.897278   -0.151269
 6                    5.372737   10.144324   -0.593030
 6                    6.038651   10.434806   -1.774469
 1                    6.879306    9.832291   -2.087821
 6                    5.595192   11.502188   -2.542413
 6                    4.515089   12.274334   -2.147755
 1                    4.195485   13.108101   -2.760385
 6                    0.862167   11.505421   -1.245177
 1                    1.651443   10.883716   -1.676942
 1                    0.595287   12.261816   -1.990563
 6                   -0.342828   10.653206   -0.917647
 6                   -0.256800    9.662724    0.085649
 6                   -1.364848    8.822112    0.272106
 6                   -2.519339    8.944279   -0.486869
 1                   -3.356318    8.282356   -0.315259
 6                   -2.575576    9.936141   -1.455887
 6                   -1.506904   10.789246   -1.676921
 1                   -1.572985   11.548190   -2.446488
 6                    0.510819   13.186185    0.541297
 1                   -0.409627   12.625229    0.725873
 1                    0.284012   13.951200   -0.208603
 6                    0.981050   13.838529    1.821071
 6                    1.410328   13.040330    2.904591
 6                    1.725891   13.687595    4.109026
 6                    1.632899   15.064033    4.253081
 1                    1.887169   15.531029    5.193993
 6                    1.219861   15.819769    3.165060
 6                    0.896575   15.225808    1.956253
 1                    0.566666   15.837947    1.126256
   
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        
****

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

