! 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   -1.6970547380  -1.7506367308   0.0074510263
S   -3.5980137844   2.0672825408   0.3583446138
O   -1.4142341474  -2.1660329686   1.3625699248
O   -2.3482971122  -2.6693453310  -0.8986700873
O   -1.2531608777   2.5359334932   1.8225534204
O   -1.0218771702  -0.5663337047  -2.6119275881
O   -0.2491750640   0.5446457726   1.6322134348
O    3.5479672164  -1.1352034022   1.6779644224
N   -0.2239149893  -1.3043348764  -0.6180701028
N    1.1447343504  -0.1711539898  -2.1171464825
N    3.2739338738   0.5986977181  -1.8648153842
N    2.2974259959  -0.7036811784  -0.1713042544
N    4.4813497344   0.1175094409   0.0948662390
C   -2.6578087879  -0.2649903605  -0.0097758725
C   -2.3587240751   0.9168986696   0.6256657604
C   -3.8872808745  -0.2334836867  -0.7047696066
C   -4.5025711147   0.9751476406  -0.5789001506
C   -0.1052904989  -0.6859907106  -1.8322134898
C   -1.1716127436   1.2847296452   1.4091639113
C    2.2747816887  -0.0967144789  -1.3493571395
C    4.3582304895   0.6797882085  -1.0984461955
C    3.4246982816  -0.5656227850   0.5061551369
C    5.5195230822   1.4372241550  -1.6351572667
C   -0.1543988809   3.0518167925   2.5769027234
C    2.4586830481  -1.8999002334   2.1984282239
H   -4.2952847006  -1.0574741185  -1.2687821920
H    0.5842311740  -1.2819299795   0.0170192249
H   -5.4491406682   1.2713112912  -1.0051034672
H    6.1768093616   1.7688786650  -0.8350019504
H    6.0988867342   0.7909787088  -2.2987819866
H    5.1911171588   2.2931730725  -2.2216097339
H   -0.0120011614   2.4941658533   3.5021397657
H    0.7665243311   3.0342263698   1.9942686022
H   -0.4127549449   4.0800550308   2.8116109609
H    1.5923681881  -1.2702204900   2.3974510696
H    2.8170984703  -2.3173176845   3.1350079650
H    2.1832520166  -2.7143212053   1.5285199843
H    1.2069806333   0.2977038578  -3.0123261306
*