! 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   -0.9177461837   1.4297407581  -0.9995136674
O   -3.3296517662  -0.9300151534   0.6736181067
N   -1.7312162882  -0.0258355573  -0.6993304533
C    1.7259937644  -2.4236575088   0.7171934515
C    0.2808788765  -2.0383346726   0.3747857880
C    2.5911097542  -1.2765406510   1.2372635251
C    0.0630833624  -1.6972246399  -1.0950607453
C    2.7677158935  -0.1013903023   0.2842323430
C   -1.3499747289  -1.2308732573  -1.4148716241
C    3.6703298579   0.9908737248   0.8445149599
C    3.8196955462   2.1734945002  -0.1002603195
C   -2.6607210368   0.0294186310   0.3107356654
C   -2.6948174732   1.3885901658   0.8331463216
C   -1.8227828297   2.2095282692   0.2293997611
H    2.2037961915  -2.8795548498  -0.1571299668
H    1.7148307030  -3.2028609863   1.4835709435
H   -0.0244553215  -1.1992313782   1.0090992841
H   -0.3906648808  -2.8619272010   0.6329030507
H    3.5779658721  -1.6746390288   1.4967649043
H    2.1605354226  -0.9101939277   2.1761666674
H    0.2524578973  -2.5843253961  -1.7061024655
H    0.7848365510  -0.9491595899  -1.4347865462
H    1.7932967568   0.3399222775   0.0511031006
H    3.1768516656  -0.4575049597  -0.6682384615
H   -2.0782310626  -1.9929694176  -1.1380448458
H   -1.4614698133  -1.0588919291  -2.4876476323
H    3.2663796021   1.3382483384   1.8008798670
H    4.6569855029   0.5725022071   1.0673309695
H    4.2576716981   1.8700115133  -1.0534640279
H    2.8527152550   2.6329932938  -0.3171228765
H    4.4616760418   2.9482824039   0.3221890657
H   -3.3603646747   1.6798972781   1.6315835730
H   -1.6503713142   3.2570448649   0.4301288652
*