! 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   -3.1126918970  -0.3685013587   0.7951566427
O   -1.2803755988   1.4102211215  -1.9725788005
N   -2.1598319773  -0.1975149169  -0.5945652345
C    1.7779025828  -1.6656291627   0.8585972241
C    0.6773373726  -1.0112256830   0.0312851380
C    2.8650540405  -0.6987264196   1.3188746601
C   -0.4481784749  -1.9759680977  -0.3142482640
C    3.6881282272  -0.0953194250   0.1863856180
C   -1.5305527790  -1.3626795409  -1.1908155419
C    4.8251570854   0.7912904364   0.6784401796
C    5.6434479754   1.3884841152  -0.4560290009
C   -1.9596530975   1.0989089305  -1.0023513745
C   -2.6837561573   1.9833445688  -0.1001901318
C   -3.3207355226   1.3297290286   0.8829661784
H    2.2345110546  -2.4792006780   0.2837625363
H    1.3270912549  -2.1353768247   1.7390193950
H    1.0911005332  -0.6011544390  -0.8947325357
H    0.2764705017  -0.1586461744   0.5900225673
H    3.5374249177  -1.2243538985   2.0047798965
H    2.4071204553   0.1058731187   1.9054215151
H   -0.8913610997  -2.3783339777   0.6031057297
H   -0.0489218510  -2.8388301500  -0.8551941431
H    3.0434727755   0.4908420424  -0.4763603016
H    4.0998885549  -0.9028516607  -0.4302353307
H   -2.2997581173  -2.1009559331  -1.4274179359
H   -1.1090806500  -1.0296763492  -2.1390352250
H    4.4165360642   1.5968199776   1.2970357447
H    5.4813499796   0.2104115292   1.3344336898
H    6.0947212552   0.6092084442  -1.0739392682
H    5.0260236002   2.0074045983  -1.1105314150
H    6.4530326158   2.0168125276  -0.0808729321
H   -2.6870002608   3.0553517586  -0.2263444651
H   -3.9227957322   1.7494942780   1.6757462437
*