! 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   -2.2206790079   0.1359609706  -1.8580216286
O   -3.1995959351   0.4550299074   1.7605600280
N   -2.3774363123  -0.3091176572  -0.2312012490
C    2.0397908731  -0.8860922237   0.4914742836
C    0.6514089394  -0.9918174158  -0.1280627436
C    3.1044080293  -0.4987601238  -0.5290970085
C   -0.4217579554  -1.3894802848   0.8762381114
C    4.5214132370  -0.4147259416   0.0310091719
C   -1.8118552152  -1.5495144151   0.2772383418
C    4.7356382590   0.7065271478   1.0416481276
C    6.1805427795   0.8082486671   1.5060085716
C   -3.0115205532   0.6143289336   0.5598122442
C   -3.3971596880   1.7481466326  -0.2667893621
C   -3.0330316357   1.6113799027  -1.5516780842
H    2.3107620581  -1.8426480090   0.9523036206
H    2.0096444124  -0.1538642883   1.3041979335
H    0.6727966879  -1.7228923216  -0.9443171761
H    0.3997277061  -0.0298469447  -0.5851530887
H    2.8386248477   0.4626425508  -0.9831148161
H    3.0909049183  -1.2293035768  -1.3444930775
H   -0.4643556095  -0.6639898042   1.6934435584
H   -0.1585551788  -2.3488933834   1.3319365990
H    5.2193463960  -0.2742955526  -0.8010873217
H    4.7902809663  -1.3737112732   0.4884492096
H   -2.5040101732  -1.9338635829   1.0268678333
H   -1.8000988116  -2.2785132360  -0.5353324909
H    4.4290031561   1.6574845943   0.5937099178
H    4.0892426089   0.5594740748   1.9114306000
H    6.5096392810  -0.1140066958   1.9895523206
H    6.8556696332   0.9968070284   0.6685707628
H    6.3152707518   1.6191356220   2.2236967986
H   -3.9201311425   2.6029081839   0.1343904537
H   -3.1960056942   2.3060241994  -2.3628677995
*