%chk=Al-ephx-TS_int2b-int2a_solv-hxnol.chk
%nprocshared=12
%mem=20GB
#p scrf=(solvent=1-Hexanol) wb97xd/gen pseudo=read nosymm

Al-ephx-int2b-2_solv-hxnol

-1 1
 7                    1.593425   12.422423   -0.037140
 8                    3.717460   10.739575    0.596737
 8                    1.020675    9.674094    0.751082
 8                    1.043335   11.802794    2.626764
17                    5.811329    8.950577   -0.503439
17                    6.276816   12.859349   -4.263599
17                   -1.211985    7.866498    1.492790
17                   -3.846206   10.510869   -2.464261
17                    1.417323   12.618694    5.499037
17                    1.038863   17.638632    3.422896
 6                    2.792859   13.225157   -0.358466
 1                    3.162256   13.644133    0.583589
 1                    2.503316   14.074385   -0.996999
 6                    3.879495   12.445354   -1.039200
 6                    4.270450   11.212122   -0.476446
 6                    5.297767   10.517964   -1.142629
 6                    5.916198   11.003365   -2.280181
 1                    6.703463   10.436240   -2.757456
 6                    5.498329   12.219101   -2.790282
 6                    4.484006   12.938043   -2.187613
 1                    4.161566   13.881681   -2.611913
 6                    1.120390   11.686067   -1.230469
 1                    1.925905   11.023265   -1.551925
 1                    0.930110   12.395273   -2.050607
 6                   -0.112017   10.867861   -0.965114
 6                   -0.054646    9.883857    0.045772
 6                   -1.215042    9.113684    0.236068
 6                   -2.365412    9.287442   -0.511476
 1                   -3.236195    8.673963   -0.325654
 6                   -2.372026   10.265482   -1.488674
 6                   -1.262799   11.056578   -1.719572
 1                   -1.290596   11.820573   -2.487609
 6                    0.526819   13.328287    0.434146
 1                   -0.375599   12.725994    0.555071
 1                    0.323863   14.089555   -0.335427
 6                    0.835077   13.974392    1.750292
 6                    1.043136   13.092228    2.830362
 6                    1.207526   13.672006    4.098560
 6                    1.207217   15.044080    4.288761
 1                    1.348719   15.456388    5.278354
 6                    1.029439   15.867687    3.191658
 6                    0.839109   15.350225    1.923311
 1                    0.681154   16.012834    1.080314
13                    2.187153   10.783284    1.596558
 6                    2.055989    7.221429    3.130191
 6                    1.151973    7.247380    4.356375
 6                    3.282174    6.323181    3.249897
 1                    1.465971    6.928274    2.259094
 1                    0.353124    7.970529    4.215350
 1                    1.707534    7.446686    5.268019
53                    0.120702    5.350629    4.684795
 1                    3.804112    6.552230    4.182017
 1                    2.928590    5.288230    3.312003
 8                    2.392666    8.576484    2.830251
 6                    3.188161    9.351884    3.664493
 8                    3.264032   10.508127    3.125129
 8                    3.670005    8.932685    4.686588
 6                    4.243406    6.465802    2.073871
 1                    3.702519    6.330170    1.128808
 1                    4.645495    7.483014    2.045432
 6                    5.395539    5.466199    2.150220
 1                    5.887982    5.563962    3.125146
 1                    4.992271    4.446388    2.110567
 6                    6.425642    5.656063    1.040509
 1                    6.896230    6.640456    1.113106
 1                    7.214779    4.899989    1.091175
 1                    5.956029    5.588867    0.054234

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    

