! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -1.5484067189  -1.4089272763   1.4759762000
S   -0.6176729895  -0.2655393267  -1.6421404662
O   -0.3528777597   0.6371593913  -2.7315396621
O   -1.1626577362  -1.5828623454  -1.8878615190
O    1.2277324896   1.5898008232  -0.2882017358
O    1.9507052569  -4.5969853122   0.4197474501
O    5.0251745597  -2.7115418470   3.3428144393
N   -2.1444082491   1.7984236601  -0.5340138517
N   -2.0878957838   2.6261977378  -1.5676375203
N   -2.6795398438   0.9869922747   1.4732094553
N    0.7714945590  -0.5761704492  -0.7874257928
N    2.4645514439  -0.0260221247   0.6983206237
N    2.1881362905  -2.3289679027   0.5345977881
N    3.7509888676  -1.3644317279   2.0124490056
C   -1.6064041255   0.5391570866  -0.4569833280
C   -2.6899512528   3.7720203557  -1.4187331969
C   -2.6822629326   4.6973687942  -2.5940682861
C   -2.7859629486   2.0268960032   0.6552558959
C   -4.0657214887   4.8175182169  -3.2433852925
C   -3.3733183555   4.1360124761  -0.2236711405
C   -3.4279129321   3.2654224787   0.8166966502
C   -1.9709669389   0.0920279976   0.7984580765
C   -4.6027772184   3.4965627840  -3.7717956230
C    1.4708445393   0.4116379577  -0.1453748152
C    2.8093203073  -1.3023158489   1.0905805879
C    2.5449598653  -3.5422465985   0.9447609410
C    4.0960832217  -2.5795794198   2.4146583681
C    3.5208219405  -3.7393115431   1.9067162227
C    0.9356236585  -4.4024483063  -0.5619011728
C    5.6118918544  -1.5400032308   3.9034764328
H   -2.3479188633   5.6852520556  -2.2668392804
H   -1.9592139055   4.3341964647  -3.3262409129
H   -3.9878571238   5.5368684954  -4.0617101904
H   -4.7739795314   5.2476586024  -2.5297988871
H   -3.8431312369   5.1074523925  -0.1581848120
H   -3.9351060625   3.4872571929   1.7449108329
H   -5.5467819196   3.6442461715  -4.2985114319
H   -3.9044435018   3.0331967244  -4.4712791730
H   -4.7912189806   2.7777517781  -2.9719043849
H    2.9751057463   0.7148212220   1.1613972957
H    3.8090362865  -4.7241436009   2.2441921511
H    0.6111349681  -5.3983666170  -0.8516651932
H    1.3181075655  -3.8872520010  -1.4437603681
H    0.0800751041  -3.8605567674  -0.1563568188
H    6.3235145245  -1.8954019763   4.6443476617
H    4.8683420436  -0.9114869222   4.3940476545
H    6.1400494830  -0.9524926045   3.1522231665
H    1.0077026365  -1.5527850313  -0.5573268233
*