! 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  -4.7985647842  -0.3709923547   1.6629903561
S   -1.9541365080  -1.4890049202  -0.2169557907
O   -1.7343831990  -1.7600548574  -1.6218379345
O   -2.7274481235  -2.3998626485   0.5900115581
O   -1.0449936039  -0.7363843153   2.4983910458
O    3.1754019547  -1.7622076692  -2.0200607830
O    5.7080102162  -0.7176608415   1.7290532684
N   -2.1239197579   1.2050768553  -0.5892715999
N   -1.0464015337   1.2477921027  -1.3617531207
N   -3.8872782258   1.8586714396   0.5930428120
N   -0.4241386814  -1.3120066871   0.3913514268
N    1.1606721717  -0.8165071487   2.0114074908
N    2.1550170985  -1.3030195773  -0.0313317316
N    3.4320489546  -0.7720483255   1.8770236601
C   -2.6532893024   0.0794049503  -0.0142430234
C   -0.7091639346   2.4293299293  -1.7977559976
C    0.5121741054   2.5221833309  -2.6552357394
C   -2.8996696922   2.2590973081  -0.1967949081
C    1.6750801343   3.2287970380  -1.9532970361
C   -1.4428149472   3.6059156903  -1.4713936805
C   -2.5385431320   3.5302726776  -0.6721214026
C   -3.7342363770   0.5436581251   0.7122330479
C    2.1770073712   2.4879468208  -0.7251809958
C   -0.1714372168  -0.9460649447   1.6875348582
C    2.2927633760  -0.9790667586   1.2434148551
C    3.2689788678  -1.4418256368  -0.7430055510
C    4.5354890332  -0.9131528480   1.1562247852
C    4.5251244872  -1.2577653473  -0.1915744489
C    1.8827948037  -1.9401370051  -2.5934158983
C    5.7505175068  -0.3468822119   3.1036894438
H    0.8143190628   1.5165828618  -2.9536281736
H    0.2567082259   3.0656303667  -3.5685973125
H    1.3837679021   4.2476535384  -1.6827558407
H    2.4876930296   3.3308518486  -2.6758016060
H   -1.1184545257   4.5570060067  -1.8704135219
H   -3.1259357164   4.3951825589  -0.3988638229
H    2.4756705677   1.4693233657  -0.9787393596
H    3.0458057813   2.9877499013  -0.2946929289
H    1.4198933489   2.4217501474   0.0585722360
H    1.3304705555  -0.5541237221   2.9737148192
H    5.4319749114  -1.3687047367  -0.7677838086
H    2.0554296278  -2.1892411348  -3.6371774046
H    1.2883382401  -1.0258440942  -2.5448122371
H    1.3397074087  -2.7599150735  -2.1215296027
H    6.8048761599  -0.2434778283   3.3467232299
H    5.3089387930  -1.1111573249   3.7435487242
H    5.2472793277   0.6039873032   3.2810470479
H    0.3781656253  -1.4113685272  -0.2466921725
*