! 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   -1.6281266621   0.5845018888   1.2110040921
O   -2.1283944504   0.3365874758  -2.5132437955
N   -1.8277193849  -0.1638513735  -0.2957952542
C    2.2076486285  -1.9793286750  -0.5383886026
C    0.8064383602  -1.4935519938  -0.9019856256
C    2.6481587072  -1.6773533984   0.8948404526
C   -0.2983506340  -2.1030062831  -0.0498964638
C    2.5268613287  -0.2158372611   1.3192464433
C   -1.6909885756  -1.6053185980  -0.4123732515
C    3.3274100077   0.7615750842   0.4675888721
C    3.2021203868   2.1963973408   0.9572697221
C   -1.9898910953   0.6996661707  -1.3521359469
C   -1.9711943700   2.0633803063  -0.8411267921
C   -1.7821182999   2.1290560701   0.4850097511
H    2.9191493778  -1.5361483048  -1.2407351581
H    2.2691775978  -3.0601099336  -0.7009746283
H    0.6137419486  -1.7256465247  -1.9537387351
H    0.7719795550  -0.4021868198  -0.8286272280
H    3.6883309468  -1.9986085677   1.0106268972
H    2.0736572946  -2.2928735342   1.5935121698
H   -0.1117797587  -1.9209271486   1.0129614341
H   -0.3027656495  -3.1905562313  -0.1675402976
H    2.8547062130  -0.1289113660   2.3604865114
H    1.4737798298   0.0865079170   1.3188541824
H   -2.4446305664  -2.0883186316   0.2134744520
H   -1.9304142803  -1.8508756103  -1.4466503667
H    4.3811521898   0.4643732967   0.4655507417
H    2.9978322400   0.7117647138  -0.5742534104
H    3.5568653565   2.3009438991   1.9847403426
H    3.7811981227   2.8843148547   0.3391904169
H    2.1630055830   2.5325504915   0.9345038921
H   -2.0920782917   2.9200541840  -1.4864272040
H   -1.7271091762   3.0127515896   1.1038668951
*