! 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   -2.7415953640   0.1601716518  -1.2287854249
O   -0.8056178849   0.6403004503   1.9674431758
N   -1.9113199371  -0.2826089633   0.1806044719
C    1.4806497907  -1.7770416701   0.5581180543
C    0.6129530194  -1.7043848622  -0.6936603224
C    2.8718129719  -1.1740415959   0.3861083076
C   -0.7538078972  -2.3615308718  -0.5398501880
C    2.8763952890   0.3275227506   0.1200877362
C   -1.6758841974  -1.6862265828   0.4691288086
C    4.2789441780   0.9229704358   0.1081306178
C    4.2904549751   2.4158450864  -0.1825418792
C   -1.4336554824   0.7697015844   0.9239091351
C   -1.8097575232   2.0111177795   0.2618048785
C   -2.4970128062   1.8185836860  -0.8738043271
H    1.5824214259  -2.8266492894   0.8537948259
H    0.9827087707  -1.2730011858   1.3909996558
H    1.1381027931  -2.1949041055  -1.5192131295
H    0.4807650613  -0.6642838471  -1.0065150193
H    3.3994963002  -1.6896350909  -0.4242225258
H    3.4502427214  -1.3722246457   1.2944211315
H   -0.6363183798  -3.4015552269  -0.2216170661
H   -1.2499840629  -2.4044742600  -1.5142651931
H    2.2699370328   0.8312740032   0.8818010219
H    2.3934588237   0.5421754279  -0.8385510039
H   -1.2584799857  -1.7252278070   1.4739672984
H   -2.6346017381  -2.2075980986   0.5081341028
H    4.7614479924   0.7360223578   1.0727379878
H    4.8869130933   0.4024488427  -0.6388938657
H    3.8534198312   2.6349900226  -1.1590551462
H    3.7185719222   2.9714004263   0.5636815244
H    5.3053258696   2.8170487865  -0.1816469793
H   -1.5492891855   2.9778325421   0.6653915981
H   -2.8906484283   2.5681586444  -1.5448402918
*