! 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   -2.6634671326   0.1514100752   1.0849445252
O   -1.4879858367   0.7024940145  -2.4517244895
N   -2.1308201019  -0.2587309083  -0.4720692948
C    1.8403619072  -1.9953227244   0.4861004862
C    0.6567463042  -1.4105897267  -0.2770799340
C    3.1664259966  -1.2860549999   0.2230567289
C   -0.6284681360  -2.1911623168  -0.0398835574
C    3.2060824571   0.1688086205   0.6771328413
C   -1.8328322718  -1.6430044325  -0.7934139092
C    4.5701856679   0.8181871299   0.4768215061
C    4.6065231670   2.2708633631   0.9269891758
C   -1.8998369251   0.8092908048  -1.3034163956
C   -2.2273113220   2.0333891483  -0.5846325599
C   -2.6342827546   1.8149591526   0.6745891786
H    1.9480195477  -3.0518624437   0.2202831592
H    1.6248975143  -1.9745471365   1.5602092112
H    0.8827565987  -1.3969169711  -1.3486322419
H    0.5095969926  -0.3678090110   0.0176816421
H    3.3993764933  -1.3399246554  -0.8461010376
H    3.9641142043  -1.8361907514   0.7328108720
H   -0.8473941533  -2.2313888507   1.0323481749
H   -0.4983926471  -3.2295556255  -0.3576152168
H    2.9304907630   0.2247067284   1.7365391930
H    2.4546747520   0.7534505286   0.1372216579
H   -2.7169825097  -2.2521277640  -0.5940279043
H   -1.6597903549  -1.6770039961  -1.8687715537
H    5.3284445332   0.2477842478   1.0224080504
H    4.8478821881   0.7576750172  -0.5801708851
H    3.8841362324   2.8760145825   0.3754672085
H    4.3694474382   2.3643867035   1.9887528398
H    5.5911842023   2.7144101742   0.7714835637
H   -2.1369027578   3.0082826398  -1.0387387510
H   -2.9300870948   2.5485328194   1.4101435470
*