! 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   -2.2633459576   0.1469717665  -1.6126852865
O   -1.9000616361   0.4210077268   2.1260602458
N   -2.0482616309  -0.3814801104  -0.0167146233
C    1.1210300062  -0.6553066385   0.0180067813
C    0.6872046511  -2.1121512777   0.1404134281
C    2.5873624636  -0.4410929399   0.3767214494
C   -0.6915208246  -2.4529965848  -0.4186372419
C    2.9879695884   1.0289663100   0.3188584900
C   -1.8861343859  -1.7981327151   0.2648365178
C    4.4212545737   1.3170580385   0.7558861218
C    5.4829145522   0.7089154465  -0.1495699432
C   -2.0416454795   0.6173749049   0.9248440532
C   -2.2177330589   1.8940015205   0.2477813145
C   -2.3435606395   1.7735851293  -1.0821838132
H    0.5150225321  -0.0275454348   0.6744997924
H    0.9432586497  -0.2996427994  -1.0028623103
H    0.7331899918  -2.4159130955   1.1913189881
H    1.4146747846  -2.7397705303  -0.3844161882
H    3.2143884885  -1.0329811207  -0.2975951172
H    2.7744223996  -0.8271102398   1.3853360067
H   -0.8434217404  -3.5310800727  -0.3225745588
H   -0.7176191971  -2.2524926368  -1.4948829298
H    2.3052651515   1.6019335471   0.9547629748
H    2.8375850027   1.4052883097  -0.6992464016
H   -1.8023221408  -1.8871192680   1.3478085577
H   -2.8028718443  -2.3168215502  -0.0248723178
H    4.5652507660   2.4005828404   0.7917174583
H    4.5664886925   0.9605781670   1.7805867565
H    6.4853891465   0.9969721346   0.1713214359
H    5.4478091596  -0.3815113477  -0.1525190049
H    5.3619480440   1.0444969882  -1.1820099808
H   -2.2372981019   2.8306916989   0.7837566519
H   -2.4830261162   2.5617678267  -1.8076451268
*