! 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   -2.0819427017   0.5014492277   1.0876866625
O   -1.3020155221   0.1567722229  -2.5803329922
N   -1.8011567936  -0.2843543883  -0.3863938939
C    1.2502615503  -0.9202697681  -0.0047051434
C    0.6559704944  -2.3260058973   0.0299762008
C    2.7730918552  -0.9371390959  -0.0725639496
C   -0.8100982918  -2.4313180969   0.4410519745
C    3.3965917663   0.4347100154  -0.3210828165
C   -1.8279540603  -1.7350784528  -0.4543741500
C    3.0386282898   1.5115727030   0.7011042190
C    3.4479431895   1.1709754408   2.1269960171
C   -1.5314514474   0.5511948568  -1.4429840009
C   -1.5604221701   1.9259559703  -0.9658483315
C   -1.8357346937   2.0252448125   0.3430302587
H    0.9250113859  -0.3625128379   0.8793556191
H    0.8723167153  -0.3743666186  -0.8719822537
H    1.2312854579  -2.9313316722   0.7383003487
H    0.7939056346  -2.8010735401  -0.9466428400
H    3.0872410873  -1.6084740861  -0.8787338416
H    3.1729136460  -1.3751096141   0.8477992587
H   -0.9292670379  -2.0909980187   1.4752843693
H   -1.0896038925  -3.4878020483   0.4522348958
H    3.0980444661   0.7820554144  -1.3156205017
H    4.4858421076   0.3270498598  -0.3553243832
H   -2.8328480033  -2.0784583617  -0.1991833053
H   -1.6632265006  -1.9973648196  -1.4988725022
H    3.5243787662   2.4453207984   0.4037225776
H    1.9642395391   1.7170837542   0.6687571790
H    4.5182882307   0.9626021600   2.1943476555
H    3.2335066983   1.9970489884   2.8070973059
H    2.9195672317   0.2956145263   2.5095614128
H   -1.3706954329   2.7639005036  -1.6196717467
H   -1.9136716518   2.9235574330   0.9384656037
*