! 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   -2.1770701955  -0.4227888118  -0.0186465094
O   -0.5545169682  -0.7010002934   0.1114839552
O   -2.4386662694   0.0931525869  -1.3372596822
O   -2.5977828848   0.2886833268   1.1608063479
N    2.0704267984   2.3572957264   0.2766352308
N   -0.1200437667   1.5322867817  -0.0486340888
N   -2.7056976764  -1.9551053955   0.0650504872
N    0.3343850949   3.7683665296  -0.2248412477
C    2.1231596424  -1.4057778713   0.6629429200
C    2.4310256974  -2.1267384430  -0.6505215303
C    1.6557986886   0.0052757036   0.4589171817
C    2.9147527866  -3.5554809003  -0.4417306619
C    2.5017862788   1.1207454028   0.4886853911
C    0.3365078742   0.3289537106   0.1704760137
C    3.2059795570  -4.2737701542  -1.7502328025
C    0.7716971840   2.5223179447   0.0132352572
C    3.9611178041   0.9653724748   0.7795418767
C   -1.0508448901   4.1098978905  -0.4626373780
C   -2.6107538112  -2.6327164700   1.3540810755
C   -2.4552593028  -2.8210216864  -1.0826912607
C   -1.9049725259   4.1412252529   0.7941713758
H    1.3721138192  -1.9726895287   1.2188223290
H    3.0156967436  -1.4098297199   1.2925219227
H    3.1875600256  -1.5627885538  -1.2060227243
H    1.5358990334  -2.1326539753  -1.2802168548
H    3.8158994963  -3.5474862914   0.1795735064
H    2.1620624021  -4.1152133737   0.1225213820
H    2.3149892743  -4.3321993729  -2.3788657104
H    3.9785493576  -3.7585016848  -2.3247496407
H    3.5525409391  -5.2940994519  -1.5787529125
H    4.1257305613   0.5818103564   1.7883877002
H    4.4688792064   1.9236812163   0.6962090871
H    4.4352218666   0.2647312580   0.0905498428
H    1.0025042295   4.5109501027  -0.1040769582
H   -1.0557712844   5.0884164554  -0.9424570197
H   -1.4756523228   3.4052723192  -1.1786991908
H   -2.8707760662  -1.9657871111   2.1706178876
H   -1.6162845277  -3.0482592694   1.5315305615
H   -3.3305721993  -3.4489617655   1.3540201386
H   -1.4476727159  -3.2430696195  -1.0710826510
H   -3.1717154543  -3.6393064095  -1.0436997204
H   -2.6114005407  -2.2921974263  -2.0181009662
H   -1.5082746654   4.8446384279   1.5277882733
H   -1.9647347503   3.1552778614   1.2546006822
H   -2.9211039724   4.4538928924   0.5479397707
*