! 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   -1.6891859222  -1.7505313126   0.0828096114
S   -3.6343225130   2.0532583296  -0.1565300389
O   -2.2789451812  -2.6703654882   1.0299770616
O   -1.4784296678  -2.1691815940  -1.2844679610
O   -1.3613810947   2.5500218765  -1.7217568361
O   -0.8813809851  -0.5666316290   2.6631032745
O   -0.3743100784   0.5419044186  -1.6539951359
O    3.4755134408  -1.0921297684  -1.8550206686
N   -0.1880728682  -1.2890428728   0.6250382733
N    1.2568990514  -0.1675014042   2.0614037634
N    3.3781114891   0.5879403520   1.7225787154
N    2.3115344851  -0.6761992772   0.0540394861
N    4.4910106826   0.1266376040  -0.2967751519
C   -2.6613797431  -0.2744608821   0.1497952570
C   -2.4044643803   0.9121236224  -0.4956360979
C   -3.8516968571  -0.2534133840   0.9103409456
C   -4.4800823443   0.9521925219   0.8236051379
C   -0.0061164902  -0.6797830332   1.8366334479
C   -1.2681844323   1.2874281819  -1.3485507525
C    2.3500790755  -0.0906859284   1.2424822960
C    4.4269495151   0.6724942747   0.9088547698
C    3.4098793264  -0.5399042075  -0.6699936456
C    5.6165591898   1.4145866495   1.4031654576
C   -0.3224486420   3.0684950980  -2.5561666368
C    2.3541092134  -1.8324116889  -2.3411719663
H   -4.2244495633  -1.0810182332   1.4931866617
H    0.5816814200  -1.2576370311  -0.0546331005
H   -5.4045754376   1.2405915592   1.3006057587
H    6.2187340377   0.7567939863   2.0342511220
H    6.2414269118   1.7511897764   0.5795686641
H    5.3200133952   2.2656964433   2.0131244542
H    0.6507644260   2.9872930558  -2.0729845136
H   -0.2975788892   2.5561843757  -3.5175893782
H   -0.5622707642   4.1161255211  -2.7111176489
H    2.1102538991  -2.6682031011  -1.6852542918
H    2.6582394636  -2.2192978347  -3.3096793500
H    1.4824563069  -1.1922893898  -2.4711717264
H    1.3633483870   0.2897778790   2.9583605059
*