! 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   -1.8672032231  -1.1483480110   0.8036829177
O   -0.2398277478  -1.0281509029   0.5643679300
O   -2.3028753799  -0.1344246732   1.7271827935
O   -1.9476675716  -2.5419969635   1.1607472411
N    1.7653930318   2.3492401363  -0.3417028145
N   -0.2612307425   1.2218947977   0.1173259970
N   -2.5733736014  -0.9350014323  -0.6349173285
N   -0.2106713346   3.4879271745  -0.2997879645
C    2.5287499050  -1.3021769486   0.2740248351
C    2.5361517759  -2.1124817955  -1.0249911420
C    1.8053437253   0.0051953187   0.1349092198
C    3.2954124943  -3.4313282459  -0.9229484584
C    2.4308881722   1.2105270988  -0.1995686084
C    0.4259729385   0.1206948177   0.2662821569
C    2.6793852988  -4.4261469539   0.0506861885
C    0.4418156098   2.3209102471  -0.1673369162
C    3.9109745831   1.2750496301  -0.4063139331
C   -1.5983110267   3.7307330846   0.0200124911
C   -2.1734994931  -1.8190615758  -1.7220967884
C   -3.0905250226   0.3621704073  -1.0457901828
C   -1.7555789434   4.7608764795   1.1248490565
H    2.0773176559  -1.8887086003   1.0762402887
H    3.5596376053  -1.1202728723   0.5879761689
H    2.9788021418  -1.5052288141  -1.8202643733
H    1.5052728344  -2.3120428288  -1.3341490743
H    3.3376922077  -3.8848761667  -1.9169310270
H    4.3337653847  -3.2328845807  -0.6383814217
H    2.7249768022  -4.0778905605   1.0835648478
H    1.6294362678  -4.6128962910  -0.1858545974
H    3.1981809297  -5.3853671056   0.0139330576
H    4.2448410026   0.5571740607  -1.1569239878
H    4.4480070082   1.0450674050   0.5159897649
H    4.2057762976   2.2709810443  -0.7293218846
H    0.3704639644   4.2868299146  -0.4987955783
H   -2.1302197503   4.0621241048  -0.8761084819
H   -2.0463990395   2.7881557633   0.3240389959
H   -3.0199584157  -1.9279964879  -2.3978824267
H   -1.9166629154  -2.8096972261  -1.3572135981
H   -1.3296605223  -1.4142996537  -2.2851257111
H   -2.3522828576   0.9474465020  -1.5927539350
H   -3.9468099457   0.1781070870  -1.6936925532
H   -3.4400423512   0.9313882219  -0.1914253283
H   -1.3083873865   5.7179032972   0.8498461720
H   -1.2885516652   4.4213351416   2.0501308501
H   -2.8126108646   4.9387061133   1.3265415920
*