! 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   -2.6773587160   0.1780269823  -1.2253665603
O   -0.7657271666   0.5977107083   1.9948413851
N   -1.8901359564  -0.2905882790   0.2023418126
C    1.4613979133  -1.8224705692   0.5297602120
C    0.5708353702  -1.7685091422  -0.7067364982
C    2.8261579445  -1.1648560609   0.3400692214
C   -0.8008654997  -2.4064034224  -0.5174310527
C    2.7695135827   0.3444681459   0.1258198851
C   -1.7014226893  -1.7012147226   0.4915514443
C    4.1490901071   0.9903414404   0.0817237670
C    4.0944845295   2.4936978570  -0.1441938747
C   -1.3683729899   0.7446557068   0.9387989943
C   -1.6684289016   1.9957532857   0.2560764973
C   -2.3494166719   1.8253705808  -0.8866781215
H    1.6074023848  -2.8709278137   0.8102620019
H    0.9618801816  -1.3469657129   1.3780315377
H    1.0762902828  -2.2838533348  -1.5293648551
H    0.4444924653  -0.7347705761  -1.0415153504
H    3.3488583949  -1.6345512749  -0.5007334942
H    3.4361471561  -1.3706267075   1.2256605222
H   -0.6916086096  -3.4415737401  -0.1811228740
H   -1.3117461136  -2.4605726750  -1.4834989579
H    2.1770788005   0.8002172282   0.9273559083
H    2.2426552957   0.5747215529  -0.8056060550
H   -1.2871283110  -1.7537287368   1.4969094889
H   -2.6766242232  -2.1913178527   0.5279979325
H    4.6783600613   0.7822012401   1.0169843460
H    4.7425450310   0.5245684434  -0.7115504370
H    5.0934278736   2.9324179555  -0.1661199956
H    3.6100027271   2.7371397856  -1.0920236969
H    3.5343436128   2.9948101435   0.6478543951
H   -1.3627881752   2.9524472554   0.6511578551
H   -2.6944301581   2.5871640012  -1.5702480110
*