%chk=Al-ephx-pdto-1_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p scrf=(solvent=1-Hexanol) wb97xd/gen pseudo=read nosymm

Al-ephx-pdto-1_solv-hxnol

0 1
 7           0        1.508462   11.713361   -0.098847
 8           0        3.827308   10.076349    0.048076
 8           0        0.985742    8.947569   -0.217991
 8           0        1.863961   10.503239    2.387477
17           0        6.113087    8.948577   -1.436177
17           0        6.072828   13.774747   -3.944638
17           0       -1.061190    6.809049   -0.295815
17           0       -3.942851   10.541761   -3.004835
17           0        2.317942   10.607522    5.282869
17           0        0.096799   15.560896    4.803713
 6           0        2.657229   12.658207   -0.138232
 1           0        3.011822   12.770715    0.890618
 1           0        2.297066   13.641044   -0.468312
 6           0        3.786288   12.204498   -1.020691
 6           0        4.323912   10.918264   -0.834063
 6           0        5.416540   10.555617   -1.634316
 6           0        5.959504   11.411324   -2.575478
 1           0        6.802114   11.097019   -3.175786
 6           0        5.396025   12.665360   -2.734582
 6           0        4.316228   13.067807   -1.972741
 1           0        3.891470   14.054461   -2.113712
 6           0        0.993775   11.468041   -1.473660
 1           0        1.808083   11.021303   -2.050222
 1           0        0.749676   12.429868   -1.942487
 6           0       -0.203748   10.558449   -1.498424
 6           0       -0.092331    9.299957   -0.877785
 6           0       -1.188583    8.434448   -0.989200
 6           0       -2.357764    8.790934   -1.635256
 1           0       -3.184831    8.096759   -1.693794
 6           0       -2.439805   10.052038   -2.198888
 6           0       -1.375157   10.933490   -2.143760
 1           0       -1.457391   11.909502   -2.606949
 6           0        0.416303   12.293401    0.724930
 1           0       -0.401122   11.566706    0.726349
 1           0        0.041073   13.197967    0.228213
 6           0        0.786606   12.609166    2.146784
 6           0        1.435689   11.625089    2.911445
 6           0        1.595207   11.877185    4.280234
 6           0        1.196185   13.060569    4.872047
 1           0        1.347417   13.224787    5.929981
 6           0        0.603927   14.024405    4.073921
 6           0        0.390257   13.808760    2.725047
 1           0       -0.100027   14.568680    2.128335
13           0        2.204490    9.858340    0.742457
 6           0        0.036295    7.437967    3.711003
 6           0        0.997840    6.270159    3.954660
 6           0       -1.394793    7.089202    3.365786
 1           0        0.090089    8.176288    4.516275
 1           0        1.252065    6.120463    5.000939
 1           0        0.643960    5.338145    3.509343
 1           0       -1.389499    6.314490    2.592489
 1           0       -1.871721    6.664210    4.256383
 8           0        0.648512    8.059769    2.561237
 6           0        1.888928    7.661442    2.445826
 8           0        2.682784    8.156338    1.665088
 8           0        2.194186    6.672137    3.256913
 6           0       -2.173947    8.304144    2.860409
 1           0       -2.230525    9.064447    3.649184
 1           0       -1.617749    8.752849    2.031581
 6           0       -3.576901    7.957328    2.370775
 1           0       -4.174533    7.562218    3.200358
 1           0       -3.501864    7.156274    1.627114
 6           0       -4.279409    9.160862    1.748093
 1           0       -4.377173    9.977435    2.469919
 1           0       -3.713993    9.538052    0.890187
 1           0       -5.281741    8.902699    1.398696

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

