! 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   -3.4213634880  -0.6682384772   0.5627322050
O   -2.3249176425   1.8531224222  -2.0106979706
N   -2.4059513798   0.0679307318  -0.5774416834
C    2.2369829176  -0.2960884223   1.2798687482
C    1.2982487425  -0.5810194162   0.1125831644
C    3.6588766615  -0.8215027597   1.0938210105
C   -0.1191622414  -0.0870098651   0.3748453591
C    4.4391389414  -0.1345796512  -0.0220731278
C   -1.0551694831  -0.4229066789  -0.7775043709
C    5.8639457317  -0.6550033042  -0.2003268766
C    6.7816462247  -0.3923909037   0.9859284536
C   -2.9305731387   1.1825948951  -1.1839410176
C   -4.2788795657   1.3934989504  -0.6758291429
C   -4.6437993303   0.4905725854   0.2466262933
H    1.8136899119  -0.7434357799   2.1847391934
H    2.2712218025   0.7829778709   1.4652951072
H    1.2796375411  -1.6593739998  -0.0797817508
H    1.6748579925  -0.1132769955  -0.8017498583
H    3.6257504863  -1.9002405862   0.9033362656
H    4.1924979416  -0.6994372083   2.0403334812
H   -0.1144081366   0.9955503877   0.5302223460
H   -0.4962580679  -0.5358697124   1.2995633104
H    4.4695835904   0.9440079878   0.1699246622
H    3.9087636708  -0.2568638465  -0.9704198799
H   -1.0923142042  -1.5021336953  -0.9424689384
H   -0.6973307400   0.0252434280  -1.7043851323
H    5.8336917385  -1.7293186060  -0.4083284893
H    6.2969264519  -0.1896353291  -1.0901606170
H    6.8278040142   0.6729738286   1.2225422509
H    6.4562795161  -0.9151437198   1.8864438955
H    7.7997581168  -0.7236232598   0.7745812608
H   -4.9013213213   2.2061937161  -1.0182056045
H   -5.5833735401   0.4282910497   0.7759518589
*