! 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    1.8433816078  -0.9723447544  -1.5100982295
O    2.3111926143  -2.2588065704  -1.9680061480
O    1.8805683212   0.1612070494  -2.4034355443
O    1.7882909905   2.5611074673   1.5989040994
O    0.7202836484   1.7096804105  -0.1711988902
O    0.6611497272  -2.7384063672   0.4954834374
O   -2.9436261740   1.6483223064  -2.1971405470
O   -5.5733507645  -0.1567724074   1.1735761842
N    3.6875135681  -1.3115516307   0.5156227452
N    0.2710659178  -1.0904895677  -1.0147545226
N    4.1776007018  -0.7468619038   1.6096366353
N   -1.3926061600  -1.8025404867   0.4381797262
N   -2.1432474665  -0.0599107710  -0.9070192339
N   -3.4808702204  -0.9863662391   0.8000893219
C    2.7060416992  -0.5663813565  -0.0232567983
C    2.5563821057   0.5562135497   0.7806977079
C    3.5125041946   0.3738488013   1.7865849616
C    4.2419128345  -2.5883719881   0.1006448104
C    1.5914652532   1.6513810854   0.6612298230
C   -0.1001479465  -1.9366930816  -0.0016597377
C    0.8960043327   3.6880911155   1.6390830968
C   -2.3765673992  -0.9029981166   0.0831721377
C    1.2899483429   4.5409829997   2.8168406221
C   -3.1195687569   0.7899517635  -1.2114499235
C   -4.4446244698  -0.1313532782   0.4894998603
C   -4.3262006808   0.8046523938  -0.5312142598
C   -1.7071441831   1.6484903095  -2.9083206106
C   -5.7135972401  -1.0960674130   2.2358047196
H    3.7323679055   1.0130398789   2.6267893241
H   -0.3990423938  -0.3645666384  -1.3065792500
H    4.9928685844  -2.8513548073   0.8377036437
H    4.7137869318  -2.5128768307  -0.8746444838
H    3.4733654326  -3.3547585092   0.0831177942
H   -0.1331815016   3.3372656314   1.7378311846
H    0.9744676727   4.2480488899   0.7050465733
H    1.2050059903   3.9943337145   3.7564581060
H    2.3090191981   4.9167260677   2.7219664639
H    0.6224127622   5.4009680199   2.8716701403
H   -5.1191995577   1.4955418510  -0.7777627548
H   -1.5144061223   0.6868321012  -3.3852614110
H   -1.8137543931   2.4071064158  -3.6792857650
H   -0.8725247793   1.9171056222  -2.2612277163
H   -5.6454220425  -2.1237507675   1.8787364799
H   -4.9692963402  -0.9374196675   3.0164081705
H   -6.7048831367  -0.9258943549   2.6478064642
H   -1.6406588995  -2.4274278143   1.1942978479
*