%chk=cat2Al-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
13                   -5.694069    8.135793   -2.610498
 7                   -7.489161    9.315186   -2.832703
 8                   -4.879990    9.566129   -1.837355
 8                   -6.594185    6.971658   -1.557531
 8                   -4.129400    7.023238   -2.514638
 8                   -5.690150    7.868978   -4.415571
 6                   -5.229402   10.801023   -1.535147
 6                   -4.493715   11.556268   -0.589881
 6                   -4.837457   12.856679   -0.230648
 6                   -5.955961   13.433369   -0.827810
 6                   -6.716445   12.742958   -1.764578
 6                   -6.350127   11.441836   -2.126494
 1                   -4.247465   13.396984    0.501064
 1                   -7.583701   13.214532   -2.218895
 6                   -6.399060    8.310463   -5.433526
 6                   -7.722706    8.798227   -5.277296
 6                   -8.445622    9.290451   -6.369120
 6                   -7.866452    9.280131   -7.633607
 6                   -6.576241    8.796718   -7.842487
 6                   -5.865125    8.322485   -6.743705
 6                   -8.237719    9.311214   -1.532934
 1                   -9.454253    9.671225   -6.233209
 1                   -6.128870    8.792465   -8.830056
 6                   -7.847076    6.852338   -1.164583
 6                   -8.747795    7.949471   -1.147006
 6                  -10.079320    7.785818   -0.747798
 6                  -10.522601    6.531804   -0.343215
 6                   -9.676602    5.424627   -0.337865
 6                   -8.358251    5.598450   -0.750956
 6                   -7.116968   10.719434   -3.199375
 1                  -10.760288    8.632728   -0.747630
 1                  -10.029781    4.446868   -0.029906
 6                   -8.351789    8.732882   -3.912301
 1                   -8.543579    7.690548   -3.631862
 1                   -9.320240    9.256589   -3.915163
 1                   -8.032984   11.277161   -3.448735
 1                   -7.544833    9.689291   -0.772029
 1                   -9.073704   10.024127   -1.600605
 1                   -6.517100   10.653530   -4.115048
 6                   -3.036633    7.176931   -3.103995
 8                   -2.187142    6.222890   -3.302855
13                    0.512933    3.551229   -0.652622
 7                    2.121680    3.977022    0.878660
 8                   -0.446423    4.859326    0.250635
 8                    1.787979    4.150843   -1.857412
 8                   -0.724548    3.212939   -1.930422
 8                    0.560022    1.844248    0.006160
 6                   -0.342259    5.583802    1.343158
 6                   -1.183239    6.704012    1.564940
 6                   -1.085072    7.525847    2.683910
 6                   -0.113308    7.225949    3.634678
 6                    0.734313    6.134047    3.485582
 6                    0.614764    5.312231    2.359843
 1                   -1.749704    8.374687    2.800072
 1                    1.484051    5.917032    4.242003
 6                    1.255071    1.129489    0.856271
 6                    2.513242    1.551377    1.368230
 6                    3.219608    0.776619    2.294667
 6                    2.694606   -0.440932    2.711930
 6                    1.469103   -0.905657    2.240504
 6                    0.770895   -0.117482    1.329844
 6                    2.833680    5.248504    0.557974
 1                    4.174059    1.122488    2.683019
 1                    1.057763   -1.851675    2.574540
 6                    2.984500    4.679861   -1.884101
 6                    3.615293    5.206361   -0.725380
 6                    4.905434    5.742904   -0.781224
 6                    5.576779    5.792089   -1.998420
 6                    4.996497    5.313909   -3.171059
 6                    3.718361    4.768814   -3.094162
 6                    1.490801    4.096815    2.225870
 1                    5.376484    6.130679    0.118273
 1                    5.519233    5.360086   -4.119759
 6                    3.096625    2.845907    0.872233
 1                    3.443011    2.735658   -0.162208
 1                    3.972783    3.118026    1.484081
 1                    2.277180    4.116228    2.998278
 1                    2.069652    6.032185    0.497694
 1                    3.503054    5.509974    1.394527
 1                    0.902037    3.186436    2.385329
 6                   -2.275859    4.897812   -2.529485
 6                   -0.961357    4.190464   -2.903304
 6                   -3.523183    4.096587   -2.855137
 1                   -0.170216    4.956453   -2.905974
 6                   -1.008681    3.582949   -4.316454
 1                   -0.086434    3.006374   -4.448800
 1                   -0.993750    4.398498   -5.057658
 6                   -2.255054    2.721319   -4.545627
 1                   -3.483095    3.258041   -2.144595
 6                   -3.527882    3.541177   -4.285234
 1                   -4.424206    4.669471   -2.625687
 1                   -2.224962    1.866043   -3.856414
 1                   -4.426627    2.926558   -4.432474
 1                   -3.593559    4.371872   -5.005975
 8                   -2.755028    8.367328   -3.602560
 6                   -1.412832    9.010232   -3.724310
 6                   -0.634504    8.474508   -4.935094
 6                   -0.628738    9.024636   -2.407776
 1                   -1.755698   10.021880   -3.940925
 6                    0.350458    7.350998   -4.663961
 6                    0.318769    7.837480   -2.174485
 1                   -1.340440    9.145099   -1.585191
 1                   -0.032677    9.947716   -2.443419
 6                    1.196785    7.566066   -3.403591
 1                    0.983527    7.184612   -5.541602
 1                   -0.252904    6.445222   -4.537581
 1                   -0.245973    6.940052   -1.910276
 1                    1.882888    8.410069   -3.564897
 1                    1.813980    6.679682   -3.237346
53                    0.488123   10.263637   -5.781357
 1                   -1.317765    8.262498   -5.757960
 1                    0.950466    8.064881   -1.305429
 1                   -2.256884    2.318544   -5.568742
 1                   -2.243407    5.198335   -1.483081
17                   -6.427591   15.107850   -0.367528
17                   -3.069751   10.810115    0.183166
17                   -7.273071    4.185539   -0.773618
17                   -4.207895    7.701959   -7.000279
17                    0.047874    8.282336    5.086277
17                    7.239222    6.487060   -2.065229
17                    3.611468   -1.440394    3.902240
17                   -0.810562   -0.699519    0.739677
17                    2.950778    4.174835   -4.598507
17                  -12.234403    6.326916    0.175376
17                   -8.800275    9.911506   -9.036491
17                   -2.452002    7.083649    0.364380

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    

