! 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   -1.4921261686   1.4892037038  -1.0287612598
O   -3.6247049794  -1.1729032779   0.5579056751
N   -2.0640860842  -0.0693305959  -0.6955240812
C    1.9424057998  -1.8560354779   0.4450610037
C    0.8589795416  -1.0996590266  -0.3164991401
C    3.2876737021  -1.1368676204   0.4968919926
C   -0.4073333351  -1.9257095937  -0.4994012346
C    3.2466616784   0.2207397184   1.1899463313
C   -1.4880551102  -1.2452021944  -1.3267468496
C    4.6208376493   0.8531206102   1.3956892983
C    5.3670182249   1.1540586740   0.1029784264
C   -3.1000633431  -0.1239650669   0.2028555223
C   -3.4311631347   1.2322897770   0.6130913014
C   -2.6552315470   2.1622658287   0.0349600154
H    2.0884675094  -2.8348938615  -0.0230335255
H    1.5951214247  -2.0577109634   1.4642204364
H    1.2456647540  -0.8054563354  -1.2994546506
H    0.6219111431  -0.1714078924   0.2102339282
H    3.6666132003  -1.0245672370  -0.5239102678
H    4.0078808083  -1.7782675322   1.0163571046
H   -0.8208146448  -2.2066229927   0.4732499689
H   -0.1600872522  -2.8618340694  -1.0089336641
H    2.7602288977   0.1075567934   2.1648856185
H    2.6203505965   0.9144298480   0.6195294305
H   -2.3071866687  -1.9388202517  -1.5183553847
H   -1.0960124431  -0.9537518847  -2.3031305728
H    4.4987906688   1.7820272217   1.9597774153
H    5.2318900894   0.1975279134   2.0243941625
H    5.6160837254   0.2475650384  -0.4507829328
H    4.7747558433   1.7902633076  -0.5589032771
H    6.3051561833   1.6749675512   0.3018713542
H   -4.2261637547   1.4437466932   1.3122702195
H   -2.6918203839   3.2334506478   0.1709768084
*