! 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    1.9199622671  -0.0603608560   0.8453704996
O    2.7038097769   0.6002589901  -0.3910894248
O    3.9602511236  -1.5191496302  -1.3671344677
O    1.7343354603  -1.4726701339   0.6418885810
O    2.6093295553   0.4595578215   1.9910219424
O   -3.0725745455  -2.0536732044   1.1180245224
O   -5.6793664121   1.6973904220   1.9393140959
O    0.9416559727   2.7655724712   0.8982216452
N    0.3976830529   0.5627004620   0.7184705426
N   -1.2295185598   2.1714343578   1.0890211970
N   -2.1349907789   0.0291354199   1.0814876957
N   -3.4524804988   1.9374071264   1.5049363064
C    2.4024716100   0.1794824842  -1.6798184980
C    3.0766780253  -0.9373739513  -2.1846273229
C    1.5171425988   0.9115657123  -2.4435280438
C    2.8041783083  -1.3189576444  -3.4960010303
C    1.2616360000   0.5239676633  -3.7515416833
C    1.9037393696  -0.5919439063  -4.2638336350
C    4.4764592872  -2.8084288570  -1.6835337595
C    0.1046045063   1.8938753129   0.9095717293
C   -2.3143878104   1.3309807374   1.2300826285
C    3.4555613204  -3.9104892901  -1.5036574139
C   -3.2032767604  -0.7470514026   1.2421996298
C   -4.5110774143   1.1537780252   1.6565622016
C   -4.4529325104  -0.2304974250   1.5383518299
C   -1.7857505614  -2.5987877318   0.8376168542
C   -5.7643424933   3.1126215598   2.0849804814
H    1.0478289131   1.7930109400  -2.0259512279
H    3.2948141477  -2.1751717225  -3.9382611423
H    0.5738304093   1.0942110718  -4.3601920175
H    1.7152105388  -0.9045171505  -5.2824470123
H    5.3045149884  -2.9485954950  -0.9896393957
H    4.9037020622  -2.8181717689  -2.6907698944
H   -0.3961720888  -0.0981339651   0.7506945273
H   -1.4374590183   3.1556494532   1.1985394628
H    3.0746770835  -3.9283779704  -0.4828352205
H    2.6070537757  -3.8177312557  -2.1824119011
H    3.9301653937  -4.8720297677  -1.7034314723
H   -5.3206296987  -0.8598241125   1.6723478004
H   -1.9264400394  -3.6754628154   0.7932857445
H   -1.4026714037  -2.2555766778  -0.1241910618
H   -1.0700166913  -2.3711366964   1.6284432410
H   -6.8047590862   3.3198136036   2.3214284066
H   -5.1333799729   3.4737476406   2.8973473183
H   -5.4953458683   3.6302369297   1.1641549732
*