! 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   -2.2435386791  -0.4629061931  -0.0271470157
O   -0.7086706948  -0.8184717898   0.4719638808
O   -2.1531817404   0.0132430880  -1.3830511426
O   -2.8806484043   0.3125033149   1.0041170965
N    2.1239859236   2.0477237485   0.5755729726
N   -0.1342767806   1.3843289395   0.3904395424
N   -2.8748369099  -1.9551160397  -0.0277615239
N    0.4542994554   3.5964898499   0.3228554722
C    1.9379231946  -1.7404391626   0.7108641597
C    1.8375929413  -2.4818689259  -0.6288726530
C    1.5734846218  -0.2837535510   0.6333672254
C    2.8519790919  -2.0446959375  -1.6813027896
C    2.4892835165   0.7756461765   0.6789857142
C    0.2573026841   0.1430660238   0.4928617005
C    4.2653620756  -2.5431662161  -1.4150915007
C    0.8246321965   2.3102536625   0.4261580970
C    3.9553098318   0.5309898478   0.8510735452
C   -0.8974703161   4.0289516698   0.0456978810
C   -2.4455569227  -2.8847821649  -1.0651135270
C   -3.1728093899  -2.5789711449   1.2560288524
C   -1.3160766156   3.8548245482  -1.4054134272
H    1.2884320329  -2.2403442846   1.4341216669
H    2.9467983358  -1.8449590823   1.1141583198
H    0.8284120836  -2.3610882621  -1.0294032050
H    1.9566267780  -3.5533980194  -0.4391962953
H    2.5291362088  -2.4185388884  -2.6565038751
H    2.8467257081  -0.9536751413  -1.7706676299
H    4.9655690648  -2.1674879283  -2.1629051751
H    4.6428857586  -2.2359897884  -0.4380342866
H    4.3077147348  -3.6338455738  -1.4465161585
H    4.3632693622  -0.0462225114   0.0204407135
H    4.1655122562  -0.0279980670   1.7641253976
H    4.4902389148   1.4768047147   0.8990346822
H    1.1992494768   4.2703662797   0.2611104611
H   -1.5862055278   3.4883600860   0.6958741286
H   -0.9565629394   5.0797376564   0.3285427478
H   -3.2420764487  -3.6123493158  -1.2119453511
H   -1.5349451189  -3.4211344758  -0.7880562258
H   -2.2877358831  -2.3767911100  -2.0117901319
H   -3.5733365158  -1.8581591647   1.9623388837
H   -3.9380104119  -3.3347580556   1.0880101536
H   -2.2967492913  -3.0632899170   1.6936279320
H   -0.6595641667   4.4094756477  -2.0774949191
H   -2.3322937666   4.2248683629  -1.5507130233
H   -1.3028082593   2.8044010005  -1.6958781711
*