! 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  -5.1476056390  -0.3891352139   1.0946095118
S   -1.6489636647  -0.6103848783   1.7911941378
O   -2.5595105520  -1.6326147683   2.2429237489
O   -0.9552954884   0.2291026079   2.7456680367
O   -1.7209278297  -2.2340084329  -0.7025409491
O    4.7734399920  -1.7965919246  -2.6274242422
O    3.7696235117  -0.2857774989   1.6454958622
N   -1.9330778303   1.2706408549  -0.1806315100
N   -0.6309945518   1.4893853706  -0.2903353816
N   -4.1189022702   1.3832345750  -0.5630645150
N   -0.4229486711  -1.2638388445   0.8915832270
N    0.5066333284  -2.0984324191  -1.0603825620
N    2.6365949250  -1.9503393643  -1.8432068357
N    2.1302567340  -1.1660344339   0.3209616799
C   -2.5276512801   0.3665801096   0.6600522432
C   -0.2711945907   2.3588089335  -1.1934822848
C    1.2002336053   2.5757470571  -1.3860902212
C   -2.9298891763   1.8588566961  -0.9083897580
C    2.0158739760   2.6039475506  -0.0988160215
C   -1.2145613765   3.0554742137  -1.9998164576
C   -2.5450747402   2.8136303325  -1.8623120559
C   -3.8772959317   0.4753662731   0.3765335287
C    3.5031585367   2.7516067205  -0.3745216634
C   -0.6276383923  -1.8952373719  -0.3090045307
C    1.8129913891  -1.7159747915  -0.8394259845
C    3.9014619798  -1.5995171886  -1.6569793433
C    3.4040121614  -0.8279640312   0.4995411750
C    4.3643712343  -1.0253021030  -0.4778183773
C    4.3212926809  -2.3622490352  -3.8550083930
C    2.8051322617  -0.1348357387   2.6842933827
H    1.5711888561   1.7760214425  -2.0387249114
H    1.3479246083   3.5044158875  -1.9420708075
H    1.8314307643   1.6884742831   0.4642263152
H    1.6712847623   3.4267140027   0.5328239325
H   -0.8575103915   3.7758293601  -2.7222348156
H   -3.2965131790   3.3163372061  -2.4541967352
H    4.0770775281   2.7575857120   0.5528200638
H    3.8803697998   1.9314200446  -0.9891685036
H    3.7218711317   3.6826815990  -0.9016232610
H    0.3401612287  -2.5487971034  -1.9510464022
H    5.3987020216  -0.7483888911  -0.3352409069
H    5.1967264299  -2.4044979539  -4.4978317145
H    3.5589682700  -1.7428714051  -4.3280117866
H    3.9298619520  -3.3701192497  -3.7152810788
H    2.0057695127   0.5520397591   2.4039583266
H    3.3446533529   0.2892599616   3.5271369174
H    2.3788814454  -1.0930093225   2.9830916647
H    0.5373605851  -0.9499004448   1.0959819551
*