! 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   -1.4102475693  -0.0231947937  -1.7291842018
O   -1.2416303488  -1.4594517316  -1.8462140941
O   -1.9024402101   0.7363506964  -2.8572310947
O   -2.0135609320  -2.8001038467   1.1490310516
O   -0.4967973562   2.7295418369  -1.1336852626
O   -0.2491179360  -1.4332572721   1.0043504435
N    0.0893155522   0.5363597433  -1.2972676704
N    1.5631374206   2.1113088352  -0.4494941098
N    3.5968037322   1.8413913027   0.5419370781
N    2.4519868791  -0.0338817376  -0.3213546423
C   -2.4562025799   0.3031809242  -0.3350877961
C   -2.4445259659  -0.5447645017   0.7739232173
C   -3.3493418332   1.3587961474  -0.4210275503
C   -3.3558900825  -0.3147570978   1.7950506100
C   -4.2355758628   1.5894110214   0.6207156861
C   -4.2399057581   0.7529748364   1.7235012351
C    0.3210269714   1.8487913563  -0.9756268404
C   -1.4348898418  -1.6314323447   0.9641724616
C    2.5763923061   1.2538988839  -0.0675802193
C    4.5808731103   1.0513687291   0.9501920812
C    3.4286115124  -0.8441078651   0.0949199434
C    4.5303495203  -0.3273521685   0.7480442573
C    5.7437679744   1.6832191929   1.6367235100
C    3.2562871501  -2.2959569851  -0.1863347782
C   -1.1590271546  -3.9163349601   1.4154228682
H   -3.3688504132   1.9971500856  -1.2920665895
H   -3.3698552047  -0.9609535772   2.6625985151
H   -4.9276362206   2.4177341264   0.5583134154
H   -4.9362585857   0.9236807388   2.5332705569
H    1.7205018627   3.0849264842  -0.2252825275
H    5.3296470177  -0.9691998768   1.0909998419
H    5.5927618736   2.7527845245   1.7633910915
H    5.9045171840   1.2334099897   2.6173403339
H    6.6579822384   1.5270112546   1.0616837528
H    3.2481543946  -2.4743660865  -1.2626092096
H    4.0517965725  -2.8925911885   0.2541178903
H    2.2987585887  -2.6424634741   0.2032496893
H   -0.5896733170  -3.7703052296   2.3330342023
H   -0.4753145567  -4.0964617379   0.5863192967
H   -1.8170775238  -4.7724846987   1.5313236153
H    0.8158555559  -0.1497757195  -1.0252792016
*