! 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   -0.9687930751   1.0103754703  -1.3740649853
O   -3.2367504986  -0.5018810511   1.2273368337
N   -1.8279597468  -0.2031996796  -0.5566537855
C    1.8298341911  -2.1257043054   0.7595907021
C    0.3118011248  -1.9875905538   0.6536331392
C    2.6308239177  -0.9552070107   0.1862244617
C   -0.2077040178  -2.0633242250  -0.7780872916
C    2.3963341087   0.3699602838   0.9039585356
C   -1.6480557883  -1.5944959768  -0.9343905120
C    3.1651108386   1.5471265938   0.3089700812
C    4.6788841307   1.4291485686   0.4159942842
C   -2.5678455626   0.2349349366   0.5138517425
C   -2.4084475269   1.6785876840   0.6261462098
C   -1.5908429961   2.1946856691  -0.3034126949
H    2.1405041414  -3.0486076190   0.2592867748
H    2.0987960101  -2.2506070019   1.8129655027
H    0.0001572092  -1.0498576307   1.1207231694
H   -0.1621399872  -2.7788632684   1.2412025559
H    2.4106402542  -0.8301213229  -0.8793832821
H    3.6913674870  -1.2174634411   0.2381294418
H   -0.1584758177  -3.0954310909  -1.1347890316
H    0.4306007112  -1.4886746522  -1.4553631934
H    2.6587980207   0.2613946632   1.9624835761
H    1.3312954415   0.6173509083   0.8796032962
H   -2.3170611679  -2.1732695329  -0.2981930803
H   -1.9843085913  -1.7328455425  -1.9642649122
H    2.8793472275   1.6689634825  -0.7408293214
H    2.8462417517   2.4630555701   0.8146051214
H    5.0698321969   0.5839850223  -0.1519598271
H    5.1702206583   2.3259631125   0.0349728137
H    4.9930012244   1.3014523410   1.4542100090
H   -2.9028031833   2.2531493851   1.3942550618
H   -1.3085362873   3.2288372515  -0.4350927677
*