! 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   -2.5585469700   0.9155674255   1.0572287439
O   -2.6472339927  -0.9436136136  -2.2110639271
N   -2.1117199691  -0.2279715746  -0.1085658594
C    2.1417749690   1.0031903695  -0.7275049456
C    0.8557524480   0.5728291654  -0.0243172793
C    3.3222780504   0.0426141181  -0.6059819815
C    0.2917609420  -0.7457474997  -0.5360055723
C    3.7938830364  -0.2011811585   0.8227266505
C   -1.0187357998  -1.1596398585   0.1196532314
C    5.0636976571  -1.0421027448   0.8907860512
C    5.5502076834  -1.2748285403   2.3132500014
C   -2.8437067398  -0.1865951312  -1.2678857761
C   -3.8420416120   0.8658328528  -1.1493664281
C   -3.7892279761   1.5128398683   0.0251965421
H    2.4414849313   1.9805789330  -0.3362239778
H    1.9237258443   1.1600022897  -1.7887052908
H    0.1181019322   1.3669483135  -0.1688027172
H    1.0175146530   0.5087108377   1.0566982891
H    4.1547802913   0.4540107677  -1.1860162770
H    3.0817537009  -0.9147090873  -1.0795051790
H    0.9999397664  -1.5581754430  -0.3512177956
H    0.1551449443  -0.7003482293  -1.6199591976
H    3.0071691399  -0.6964355445   1.4018236193
H    3.9709019140   0.7616707738   1.3159893598
H   -0.8876801518  -1.2719784045   1.1972836318
H   -1.3357687598  -2.1334902140  -0.2551702955
H    4.8874219040  -2.0058510054   0.4025854104
H    5.8529662068  -0.5509057296   0.3128406360
H    6.4625971848  -1.8733453882   2.3323630852
H    5.7683588631  -0.3312521554   2.8180450226
H    4.8022539859  -1.8002551357   2.9107709354
H   -4.5444783676   1.0846883609  -1.9395775397
H   -4.4132643058   2.3282878518   0.3613468827
*