! 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   -0.9963408362   1.3150026948  -1.4076599664
O   -1.5996611601   1.3064817887  -2.7218836886
O   -0.5311499876   2.5632580985  -0.8332801085
O    0.3555354820   0.7824889234   1.6905218774
O   -0.6766274910  -1.5106176453  -2.2214434771
O   -6.2555778045  -2.3940894451   1.2886643431
O    5.5418497959  -2.9449961936   0.0591244196
O    4.2006592250   1.4868533125   0.3806765021
N    0.3527997609   0.3448905625  -1.4074749922
N   -0.9111842753   2.5548742904   2.3131659633
N   -5.1066448981  -1.5222570971  -0.4922042865
N    1.4529718749  -1.6971258750  -1.5048688689
N    3.4958024371  -2.3184732902  -0.7317526328
N    2.8154164748  -0.0668458781  -0.5611885127
C   -2.1069981695   0.5409545004  -0.2634319836
C   -1.9162573079   0.7026875402   1.1061402148
C   -3.1671682614  -0.1827511851  -0.7732343431
C   -4.0713686762  -0.7980110917   0.0916899988
C   -2.8306817928   0.0918384829   1.9510682113
C   -0.7143286236   1.3764199446   1.7061655002
C   -3.8934547233  -0.6535242547   1.4667893192
C   -2.0631398421   3.3974626325   2.0747529482
C    0.2077666332   3.2120740529   2.9540908197
C    0.3045857896  -0.9814041199  -1.7464853055
C    2.6374583532  -1.3304191213  -0.9035553378
C   -6.0852379546  -2.2468091023   0.0966452107
C    4.6429499278  -2.0005921813  -0.1504868528
C    3.9710687833   0.2385643864   0.0201525999
C    4.9525807401  -0.7089904171   0.2595267687
C    5.2407183265  -4.2801487779  -0.3365050060
C    3.1851590343   2.4652620486   0.1671518004
H   -3.3002332852  -0.2768422645  -1.8428755695
H   -2.7171427008   0.1947886355   3.0225555242
H   -4.5710476749  -1.1103548714   2.1689305791
H   -5.1238398864  -1.5282698511  -1.5018903204
H   -1.7904221451   4.2562285916   1.4586034044
H   -2.4596235173   3.7676836017   3.0198695955
H   -2.8575982078   2.8609382617   1.5667207192
H    0.8937044300   2.4873295925   3.3824324940
H    0.7575717113   3.8438684674   2.2518822480
H   -0.1647971002   3.8452271342   3.7581551412
H    1.3894111942  -2.6752283425  -1.7549894789
H   -6.7360666525  -2.7097326686  -0.6568880978
H    5.8909037425  -0.4617174171   0.7342222164
H    4.3580631561  -4.6646895329   0.1748160993
H    6.1057424773  -4.8726635350  -0.0500248546
H    5.0937070142  -4.3589921981  -1.4138608008
H    3.5951379881   3.3999974227   0.5413062442
H    2.2802169163   2.2233291761   0.7238511587
H    2.9516798329   2.5819513868  -0.8919603203
H    1.1955636863   0.6801827734  -0.9191640149
*