! 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   -0.8862266899   2.1578297095  -0.8651111266
O   -2.5513280333  -0.8813974602   0.7198314759
O   -0.8539122159   3.2617278840   0.0658061766
O   -0.6198803499   2.3517903119  -2.2680803608
O   -0.0164914745  -0.5725153894  -1.7084008607
O    2.7717867086   2.1698131992   3.2058693944
O    5.1950684895  -1.7231564803   2.4849264942
N   -2.3533614789   1.4382534280  -0.7210137527
N    0.2386987625   1.1124739810  -0.2094701940
N    1.6068853021  -0.7610972835  -0.1522992891
N    2.1713931454   0.7352820783   1.5336141056
N    3.3960207783  -1.2458608451   1.1647290725
C   -2.1068791585  -2.8436915457  -0.4994370290
C   -2.5138015612  -3.8324472974   0.5744887559
C   -1.1152760333  -3.3580712417   0.5134409609
C   -2.5722613428  -1.4484952532  -0.3604700046
C   -3.0704545266  -0.7517607717  -1.5764634675
C   -2.9246605016   0.6345499523  -1.7360523888
C   -3.7061772787  -1.4770099993  -2.5817789655
C   -3.3832312725   1.2529282077  -2.8905374747
C   -4.1734729359  -0.8559472692  -3.7282660061
C   -3.9973608506   0.5096982671  -3.8865261215
C    0.5663274805  -0.0940876048  -0.7599796408
C    2.4219108585  -0.3964333649   0.8974290358
C    2.9801255814   1.0492511471   2.5409073287
C    4.1957737817  -0.9199146013   2.1699901104
C    4.0383978925   0.2405850514   2.9195479248
C    1.6908347679   3.0139967019   2.8173566529
C    5.3965679258  -2.9054381137   1.7160287266
H   -2.0119843560  -3.2304076760  -1.5042219403
H   -3.1487539733  -3.4606216539   1.3686714107
H   -2.7432576441  -4.8357925307   0.2410464022
H   -0.3554918972  -4.0293355305   0.1358624517
H   -0.7761313304  -2.6638585447   1.2712784889
H   -3.8529411200  -2.5427781359  -2.4657192556
H   -3.2809444304   2.3235889040  -3.0006683234
H   -2.5416757346   1.1177115637   0.2255681858
H   -4.6725148411  -1.4364884277  -4.4924568143
H   -4.3555367859   1.0058842044  -4.7788079025
H    1.8409448267  -1.6446372907  -0.5853504071
H    4.6976904337   0.4959203384   3.7363398854
H    1.7120345813   3.8539444698   3.5066064238
H    0.7292230472   2.5079395896   2.9095046317
H    1.8181197113   3.3905807449   1.8017505664
H    4.5451754953  -3.5826391831   1.7842836523
H    6.2718792987  -3.3876248815   2.1436660961
H    5.5902166040  -2.6773278408   0.6677153513
H    0.7734772715   1.4250809167   0.6114766228
*