! 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   -2.1771296369   0.4568962288   1.7053561242
O    4.6077654593  -0.7051881418  -0.5058197096
O   -2.8121319296   1.7416367196   1.4907550150
O   -2.2323949082  -0.1713674161   3.0048439285
O    1.3281026823   2.3634307575   0.2695083773
O    0.0622991458  -1.4550023556   1.4741670314
O   -3.7840171993   1.6368905648  -1.9205017677
O   -1.6408189400   1.5330352140  -1.2995798285
N    3.2029546134   1.0913178850  -0.2458757547
N    1.5278202246   0.0595651999   0.6289213493
N   -0.5767692440   0.7187867951   1.3007519513
N    2.4856335458  -0.9031938842   0.4126115575
C   -2.7897901247  -0.6937849541   0.4994655518
C    3.4562396232  -0.2440380377  -0.1083317023
C   -3.1025591993  -0.2806112331  -0.7979279272
C    1.9416924708   1.3153023766   0.2222615373
C    0.3055726665  -0.3165541418   1.1694724469
C    4.8279759092  -2.1251031505  -0.3870091537
C   -3.0600459282  -1.9837040492   0.9263760511
C    6.2351819754  -2.4174804313  -0.8466928622
C    4.0885343696   2.0891842374  -0.8020459270
C   -3.6920081190  -1.1962673340  -1.6592987286
C   -3.6320545379  -2.8891942888   0.0454710578
C   -3.9463504640  -2.4955698948  -1.2433187056
C   -2.7491395135   1.0656139876  -1.3395551249
C    7.3105589237  -1.7640560759   0.0078538109
C   -3.5575761977   2.8917450095  -2.5689558597
H   -0.3434440002   1.6404779609   0.9265320450
H    4.0932019674  -2.6498292156  -1.0017006690
H    4.6818571763  -2.4257556494   0.6535808256
H   -2.8373859968  -2.2885772808   1.9384270522
H    6.3482245314  -3.5038608926  -0.8176477944
H    6.3476702330  -2.1272237501  -1.8945026096
H    3.6101998789   3.0604852159  -0.7171703359
H    5.0261817671   2.1149141706  -0.2517075468
H    4.2854279060   1.8866700995  -1.8525518370
H   -3.9408577534  -0.9028599484  -2.6700606911
H   -3.8367082049  -3.8982764114   0.3754263368
H   -4.3964220498  -3.1971744953  -1.9323943161
H    7.2680518992  -0.6755498010  -0.0398261711
H    7.2161122703  -2.0555463489   1.0556794065
H    8.3038564571  -2.0639799778  -0.3269556476
H   -3.2387801527   3.6528047827  -1.8570636852
H   -4.5121481545   3.1789202995  -2.9997870327
H   -2.8152644545   2.8006315834  -3.3616303044
*