%chk=cat2Al-cho-int0_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p SCRF=(Solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

cat2Al-cho-int0_solv-hxnol

-1 1
13                   -4.911002    7.339890   -3.576113
 7                   -6.286141    8.773151   -2.514999
 8                   -3.594157    8.035516   -2.494427
 8                   -5.943848    5.997300   -2.886742
 8                   -3.693589    6.143660   -4.346825
 8                   -5.548330    8.056962   -5.132466
 6                   -3.470444    8.911356   -1.528470
 6                   -2.354643    8.886124   -0.659264
 6                   -2.208307    9.748652    0.421223
 6                   -3.204997   10.698405    0.636632
 6                   -4.307517   10.801113   -0.206428
 6                   -4.432077    9.928530   -1.291528
 1                   -1.352818    9.672647    1.082180
 1                   -5.064249   11.559587   -0.024203
 6                   -6.182332    9.153659   -5.477107
 6                   -7.170834    9.739310   -4.641601
 6                   -7.831908   10.916290   -5.005715
 6                   -7.528690   11.518072   -6.222317
 6                   -6.573693   10.983099   -7.083708
 6                   -5.916878    9.815307   -6.701630
 6                   -6.705538    8.183866   -1.207988
 1                   -8.578119   11.353974   -4.347879
 1                   -6.333929   11.462022   -8.026371
 6                   -7.064931    5.901920   -2.204728
 6                   -7.533759    6.938888   -1.354487
 6                   -8.728560    6.806751   -0.639066
 6                   -9.467060    5.634017   -0.745785
 6                   -9.056343    4.588153   -1.568019
 6                   -7.872807    4.740493   -2.285436
 6                   -5.572852   10.062613   -2.261238
 1                   -9.074118    7.614373    0.000703
 1                   -9.640947    3.679915   -1.660854
 6                   -7.496219    9.035288   -3.355633
 1                   -7.951849    8.060262   -3.562680
 1                   -8.220624    9.624356   -2.769898
 1                   -6.294862   10.809263   -1.891980
 1                   -5.790072    7.965457   -0.650210
 1                   -7.267430    8.939835   -0.635147
 1                   -5.205519   10.416745   -3.232064
 6                   -2.595799    6.522333   -4.931263
 8                   -1.651978    5.805322   -5.229707
13                   -0.198425    4.104543   -0.118512
 7                    1.087371    4.946558    1.432386
 8                   -1.658341    4.746223    0.750773
 8                    0.822311    4.971254   -1.340943
 8                   -1.351470    3.480040   -1.538701
 8                    0.324137    2.427153    0.324917
 6                   -1.833725    5.659628    1.686951
 6                   -3.010805    6.439402    1.735914
 6                   -3.202130    7.457054    2.665203
 6                   -2.196048    7.689607    3.601254
 6                   -1.032520    6.927185    3.626500
 6                   -0.857852    5.907495    2.684755
 1                   -4.102187    8.060424    2.646676
 1                   -0.270634    7.118371    4.377483
 6                    0.994969    1.925897    1.343473
 6                    1.968316    2.676365    2.054799
 6                    2.650995    2.126051    3.145729
 6                    2.388278    0.814949    3.526604
 6                    1.450612    0.033485    2.854804
 6                    0.768801    0.598613    1.780336
 6                    1.523178    6.334052    1.061908
 1                    3.386351    2.715779    3.686406
 1                    1.244510   -0.986247    3.159978
 6                    1.934883    5.680457   -1.331231
 6                    2.364294    6.392126   -0.184117
 6                    3.534995    7.158045   -0.211775
 6                    4.281826    7.225252   -1.383354
 6                    3.915884    6.518317   -2.527095
 6                    2.759962    5.745407   -2.476731
 6                    0.345483    5.008093    2.733564
 1                    3.856835    7.701260    0.672651
 1                    4.514593    6.556861   -3.429957
 6                    2.293039    4.067576    1.583235
 1                    2.777340    4.030459    0.600510
 1                    2.997553    4.548123    2.279607
 1                    1.038116    5.336889    3.524215
 1                    0.610650    6.925317    0.933512
 1                    2.080565    6.764199    1.908908
 1                    0.039190    3.981942    2.968610
 6                   -2.488915    4.245385   -2.167238
 6                   -1.332407    3.864146   -2.986735
 6                   -3.784452    3.478044   -2.209532
 1                   -0.585703    4.619949   -3.191573
 6                   -1.397546    2.693682   -3.922910
 1                   -0.415230    2.202703   -3.954729
 1                   -1.580381    3.133055   -4.913116
 6                   -2.517703    1.709479   -3.552743
 1                   -3.910926    2.989378   -1.233901
 6                   -3.843560    2.460031   -3.361779
 1                   -4.593880    4.203763   -2.319732
 1                   -2.247072    1.178373   -2.629547
 1                   -4.667104    1.758111   -3.183315
 1                   -4.081932    3.005552   -4.284778
 8                   -2.656083    7.874087   -5.208517
 6                   -1.545247    8.732767   -5.589471
 6                   -0.876644    8.294909   -6.906268
 6                   -0.556843    8.987814   -4.442061
 1                   -2.093274    9.656340   -5.785807
 6                    0.359912    7.418378   -6.797418
 6                    0.601817    7.987089   -4.350681
 1                   -1.130911    9.015298   -3.511499
 1                   -0.143934    9.994927   -4.601401
 6                    1.328653    7.870267   -5.697662
 1                    0.858964    7.348948   -7.770831
 1                   -0.022169    6.422792   -6.539385
 1                    0.222541    7.003714   -4.058039
 1                    1.771743    8.840552   -5.969105
 1                    2.149734    7.147316   -5.623648
53                   -0.298256   10.222008   -8.007466
 1                   -1.626469    7.901911   -7.592907
 1                    1.298760    8.310531   -3.566256
 1                   -2.616105    0.955479   -4.345462
 1                   -2.525588    5.266293   -1.801316
17                   -3.063221   11.810095    2.043834
17                   -1.075253    7.675023   -0.978172
17                   -7.369359    3.416279   -3.373879
17                   -4.679869    9.142949   -7.799241
17                   -2.406667    9.010393    4.801088
17                    5.774888    8.228893   -1.420352
17                    3.273123    0.107310    4.926369
17                   -0.448714   -0.385869    0.925633
17                    2.311941    4.772415   -3.905158
17                  -11.001905    5.465910    0.184250
17                   -8.382487   13.034622   -6.695477
17                   -4.297348    6.099540    0.547573

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    

