! 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 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S    1.8106297712  -0.8925941500   1.5629387626
O    1.8157178124   0.3318889940   2.3285458310
O    2.3189277164  -2.1081690445   2.1524444282
O    1.9157177156   2.5317720362  -1.6238749331
O    0.6181191559   1.6036439835  -0.0525455380
O    0.6572721091  -2.9043316468  -0.2268660600
O   -2.9292316240   1.8362301899   1.8016606896
O   -5.4218542699  -0.2204746612  -1.5291024690
N    3.6318296343  -1.4070285125  -0.4500976775
N    0.2388683880  -1.1077672161   1.0970671641
N    4.1441016384  -0.9074614850  -1.5646994353
N   -1.3904692383  -1.9572322786  -0.3194543721
N   -2.1430168449  -0.0490469405   0.7764291538
N   -3.4100826067  -1.1009947908  -0.9112079787
C    2.6648051037  -0.6125424964   0.0435735004
C    2.5508134025   0.4743600188  -0.8129144357
C    3.5113793886   0.2224280687  -1.7986570736
C    4.1550257135  -2.6723849347   0.0358398784
C    1.5918256199   1.5813853893  -0.7632076269
C   -0.1096823855  -2.0504189091   0.1639051489
C    1.0463869019   3.6729216842  -1.7352971630
C   -2.3521762663  -0.9853936212  -0.1316037089
C    1.2683855914   4.6760443212  -0.6278602263
C   -3.0849680818   0.8796367465   0.9072060048
C   -4.3417632879  -0.1689791020  -0.7717557086
C   -4.2374830962   0.8759407840   0.1388523447
C   -1.7554432626   1.8499569074   2.6118863901
C   -5.5461955720  -1.2751844085  -2.4791372806
H    3.7513132228   0.8138632143  -2.6677988911
H   -0.4332319164  -0.3465694229   1.2764922037
H    4.8624565445  -3.0196810586  -0.7094223129
H    3.3590951684  -3.4024288917   0.1423464199
H    4.6714001258  -2.5441661980   0.9829621206
H    0.0055351871   3.3471609076  -1.7749378233
H    1.2971538467   4.1076739682  -2.7014971522
H    2.3113115195   4.9904556719  -0.5783598110
H    0.6650116233   5.5618895992  -0.8307447270
H    0.9730702261   4.2911963814   0.3472022073
H   -5.0030200835   1.6306219071   0.2432437755
H   -1.8836039529   2.6827222924   3.2981588018
H   -1.6514914453   0.9313487776   3.1896363964
H   -0.8597658590   2.0176652733   2.0154855220
H   -6.4904546797  -1.1007399076  -2.9882175900
H   -4.7372831616  -1.2590911665  -3.2095906831
H   -5.5745510444  -2.2523418884  -1.9967793132
H   -1.6228554300  -2.6557415729  -1.0138361673
*