%chk=catAl-cho-int1b_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p SCRF=(Solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

catAl-cho-int1b_solv-hxnol

-1 1
 8                   -2.709273    6.510676   -1.101483
 6                   -1.713266    7.393428   -1.187239
 8                   -0.687419    7.405777   -0.536100
13                    0.580118    3.579211    0.078206
 7                    2.709011    4.032995    0.796359
 8                    0.095987    4.334549    1.700734
 8                    1.109380    4.634393   -1.350045
 8                   -1.083624    3.280129   -0.548230
 8                    1.132489    1.828727    0.115379
 6                    0.648312    4.837504    2.776743
 6                   -0.086777    5.666099    3.664375
 6                    0.462816    6.233046    4.810751
 6                    1.801619    5.978060    5.094808
 6                    2.580298    5.180473    4.264624
 6                    2.009175    4.607240    3.123845
17                   -1.804003    6.010843    3.300274
 1                   -0.141098    6.861330    5.455622
17                    2.539471    6.713733    6.569837
 1                    3.625988    5.001100    4.500932
17                    0.776539    5.520094   -4.181424
 6                    2.226076    1.136038    0.302286
 6                    3.524314    1.721022    0.294227
 6                    4.671157    0.953052    0.522897
 6                    4.549610   -0.413677    0.744795
 6                    3.306480   -1.041114    0.759444
 6                    2.173007   -0.262320    0.544380
 6                    3.021117    5.477554    0.593577
 1                    5.651486    1.422636    0.524537
17                    6.033317   -1.402943    1.034945
 1                    3.214016   -2.106118    0.940381
17                    0.575730   -1.062367    0.584947
 6                    2.039746    5.469844   -1.722378
 6                    3.072320    5.905479   -0.847579
 6                    4.077921    6.772484   -1.286007
 6                    4.060514    7.239667   -2.595576
 6                    3.064056    6.861937   -3.492357
 6                    2.078719    5.989621   -3.041888
 6                    2.830570    3.705117    2.245272
 1                    4.859795    7.093354   -0.602370
17                    5.330388    8.399964   -3.139213
 1                    3.037964    7.249300   -4.504648
 6                    3.653688    3.192677    0.006280
 1                    3.442023    3.389704   -1.050785
 1                    4.688781    3.520086    0.202045
 1                    3.891004    3.755524    2.545823
 1                    2.241045    6.045863    1.113680
 1                    3.980227    5.714418    1.085151
 1                    2.506840    2.665115    2.365301
 6                   -2.380364    5.289808   -0.315826
 6                   -1.769000    4.255329   -1.289828
 1                   -1.628897    5.576670    0.417898
 6                   -3.639068    4.814966    0.393218
 1                   -1.075803    4.807932   -1.941032
 6                   -2.839579    3.609459   -2.182330
 1                   -2.351150    2.818677   -2.765588
 1                   -3.205924    4.370275   -2.889956
 6                   -4.018805    3.055033   -1.374443
 1                   -3.295429    4.070151    1.123037
 6                   -4.669272    4.174204   -0.546683
 1                   -4.072759    5.648502    0.961821
 1                   -3.646334    2.270116   -0.701412
 1                   -4.759882    2.591259   -2.042653
 1                   -5.513430    3.783951    0.041071
 1                   -5.078061    4.940831   -1.223243
 8                   -2.055694    8.290594   -2.146228
 6                   -1.232373    9.474286   -2.416720
 6                    0.223412    9.128097   -2.802758
 6                   -1.352472   10.559624   -1.334455
 1                   -1.743590    9.833267   -3.310743
 6                    1.297356    9.257891   -1.733366
 1                    0.261375    8.172359   -3.322952
53                    0.777112   10.528553   -4.527626
 6                   -0.298873   10.505498   -0.218774
 1                   -2.372188   10.519251   -0.931565
 1                   -1.254724   11.522550   -1.857903
 6                    1.113068   10.473971   -0.820574
 1                    2.285955    9.260034   -2.198195
 1                    1.226265    8.343535   -1.135162
 1                   -0.418132   11.387545    0.426449
 1                   -0.453783    9.616943    0.401509
 1                    1.290389   11.396586   -1.395052
 1                    1.869591   10.441400   -0.025578

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    

