! 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   -1.8878952985   0.6038719833   1.2032186771
O   -2.3212542773   0.3143843979  -2.5230998843
N   -1.9718032122  -0.1483638545  -0.3118259283
C    2.1471270359  -1.9326907533  -0.3375841367
C    0.7419879420  -1.5797247045   0.1351891010
C    3.2270842296  -1.7485772751   0.7268857829
C   -0.3230493450  -1.9215783993  -0.8975165029
C    3.2996433748  -0.3582967500   1.3547425683
C   -1.7418605422  -1.5762662248  -0.4697298866
C    3.5292464868   0.7754962142   0.3628866729
C    3.6574451169   2.1288666313   1.0459278781
C   -2.2331483851   0.6953984247  -1.3613305323
C   -2.3833345699   2.0472703479  -0.8438428727
C   -2.2232004846   2.1231463095   0.4871938178
H    2.3868200366  -1.3379920052  -1.2249643837
H    2.1637113864  -2.9758623634  -0.6694596868
H    0.6972790168  -0.5124311433   0.3704204886
H    0.5245381602  -2.1072997460   1.0712182740
H    4.1990437095  -1.9934553936   0.2865763735
H    3.0667766046  -2.4821274992   1.5236510576
H   -0.3018949589  -2.9959924013  -1.1035852706
H   -0.1028570222  -1.4242084237  -1.8462195044
H    4.1101973278  -0.3542454443   2.0909075891
H    2.3863614075  -0.1583443136   1.9252697245
H   -1.9904843776  -2.0686417974   0.4723207436
H   -2.4582692152  -1.9397065217  -1.2070692803
H    4.4329145303   0.5721633144  -0.2209428218
H    2.7075506414   0.8169371828  -0.3580310104
H    2.7563335673   2.3743061808   1.6122905150
H    4.4966830573   2.1458399627   1.7444830232
H    3.8164441980   2.9309775076   0.3233759020
H   -2.6019895027   2.8884332601  -1.4844153527
H   -2.2835624719   3.0024947773   1.1124505841
*