! 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   -2.4631293094   0.7473415922  -1.0582403843
O    4.6616859447  -0.4670538419  -0.7275069359
O   -2.7891959379   0.3858953711  -2.4185400781
O   -3.0411792148   1.9338712327  -0.4587012080
O    1.2706188240   2.5076037040  -0.0575566193
O   -0.2180901404  -1.0620851299  -1.6957824811
O   -3.3733852352   1.2430168140   2.8396612011
O   -1.3098511340   1.2327914834   1.9791465520
N    3.2236079790   1.2645168622  -0.2663451467
N    1.3931307045   0.3342444123  -0.9147197734
N   -0.8149525351   0.9977624399  -0.9439710837
N    2.3811985661  -0.5968675399  -1.1332002886
C   -2.8003369213  -0.6397291299  -0.0085311628
C    3.4447618261  -0.0001135028  -0.7330636390
C   -2.8426362460  -0.4856586885   1.3783255914
C    1.8850237709   1.5062926801  -0.3693916223
C    0.0814369172   0.0058156871  -1.2288547959
C    4.8426917715  -1.8261004318  -1.1737161499
C   -3.1277644735  -1.8449104567  -0.6083585995
C    6.3172838068  -2.1453457877  -1.1100132685
C    4.2118066608   2.1827034062   0.2536004857
C   -3.2190737645  -1.5723225173   2.1548860661
C   -3.4834347764  -2.9254018049   0.1845523593
C   -3.5278702449  -2.7884956563   1.5614219201
C   -2.4152499879   0.7663308793   2.0744342846
C    6.5714318455  -3.5838872541  -1.5353419953
C   -3.0723584582   2.4090399046   3.6137627760
H   -0.5089504789   1.8445888986  -0.4614608630
H    4.4615979534  -1.9235413984  -2.1932413588
H    4.2638359973  -2.4911699362  -0.5276678574
H   -3.1144700009  -1.9494569345  -1.6833985080
H    6.8689931657  -1.4624966711  -1.7604897928
H    6.6833128962  -1.9903374790  -0.0921741771
H    3.7138012146   3.1100070486   0.5211520592
H    4.6867798522   1.7725087023   1.1420493091
H    4.9664865020   2.3976694292  -0.4994261184
H   -3.2582968257  -1.4785535417   3.2319776627
H   -3.7314788532  -3.8692037975  -0.2808718414
H   -3.8093037903  -3.6279190716   2.1825683569
H    6.0680734363  -4.2924343556  -0.8753819498
H    6.2217252353  -3.7713077538  -2.5520904810
H    7.6368249552  -3.8115489303  -1.5088162286
H   -2.8053545059   3.2489829261   2.9731428626
H   -2.2655664815   2.2173766884   4.3206132374
H   -3.9816984741   2.6455079665   4.1581773837
*