%chk=Al-ephx-ts1b_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p scrf=(solvent=1-Hexanol) wb97xd/gen pseudo=read nosymm

Al-ephx-ts1b_solv-hxnol

-1 1
 7                    1.556072   11.845477    0.114783
 8                    3.443346    9.825158    0.533782
 8                    0.364799    9.451408    0.911700
 8                    1.991354   11.364345    2.819213
17                    5.363421    7.921428   -0.656910
17                    6.116280   11.907766   -4.282777
17                   -2.136609    8.027792    1.540853
17                   -4.144640   11.048008   -2.519376
17                    3.296661   12.322381    5.288442
17                    1.765526   17.212957    3.453279
 6                    2.846418   12.488517   -0.229371
 1                    3.325456   12.779326    0.708956
 1                    2.650692   13.412047   -0.792468
 6                    3.777386   11.604437   -1.008508
 6                    4.041395   10.308827   -0.523904
 6                    4.982672    9.545937   -1.234315
 6                    5.619794   10.015059   -2.368599
 1                    6.333636    9.392233   -2.889818
 6                    5.315641   11.287659   -2.817203
 6                    4.402867   12.083442   -2.152637
 1                    4.183280   13.079114   -2.519452
 6                    0.901302   11.346904   -1.118236
 1                    1.554296   10.579603   -1.542785
 1                    0.840861   12.163537   -1.851487
 6                   -0.465316   10.769928   -0.883871
 6                   -0.621865    9.807454    0.131510
 6                   -1.898219    9.241007    0.282485
 6                   -2.969428    9.599682   -0.515109
 1                   -3.936783    9.139769   -0.367965
 6                   -2.772049   10.559061   -1.492571
 6                   -1.537322   11.148436   -1.682923
 1                   -1.406403   11.896882   -2.455449
 6                    0.672558   12.827105    0.791026
 1                   -0.229714   12.292855    1.100721
 1                    0.363396   13.593001    0.065912
 6                    1.309990   13.482123    1.983120
 6                    1.926048   12.660918    2.947952
 6                    2.489808   13.305890    4.061859
 6                    2.445185   14.677433    4.231535
 1                    2.891491   15.134290    5.103974
 6                    1.827153   15.442462    3.258447
 6                    1.267586   14.861995    2.136525
 1                    0.796751   15.481585    1.382378
13                    1.934243   10.136002    1.492663
 8                    2.242837    8.738847    2.673585
 6                    3.205559    7.676611    2.613674
 6                    1.896840    7.068735    2.756889
 6                    4.198104    7.722138    3.740199
 1                    3.662274    7.583229    1.630119
 1                    1.309182    6.827968    1.886151
 1                    1.468438    6.939235    3.736687
53                    2.478887    4.205855    2.939529
 1                    3.657847    7.716506    4.693150
 1                    4.796806    6.806878    3.700901
 6                    5.065888    8.974637    3.633996
 1                    5.583183    8.976345    2.666254
 1                    4.410484    9.853391    3.640646
 6                    6.084819    9.104648    4.761391
 1                    6.753686    8.235559    4.752729
 1                    5.559528    9.079108    5.723628
 6                    6.903466   10.389401    4.663507
 1                    7.636723   10.464836    5.471856
 1                    7.445533   10.433840    3.713265
 1                    6.250950   11.266298    4.714264

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    

