! 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   -1.9416077618  -1.0819926527   0.8629403490
O   -0.2974454859  -0.9563704448   0.7590897245
O   -2.4680995181   0.0033483701   1.6456795885
O   -2.0372348992  -2.4397895361   1.3347694083
N    1.7795829071   2.3307628290  -0.3026398452
N   -0.2776844718   1.2579757714   0.1540535886
N   -2.5105772399  -1.0102054653  -0.6475891023
N   -0.1809360458   3.4881553512  -0.4205462239
C    2.4718024449  -1.2806552254   0.5720820355
C    2.4749880043  -2.1953524563  -0.6543632556
C    1.7715170602   0.0235107236   0.3261398989
C    3.1867753399  -3.5174076320  -0.4016470541
C    2.4250642609   1.1973239428  -0.0610547462
C    0.3893679062   0.1619882044   0.4014965759
C    3.1714786571  -4.4351450187  -1.6141251833
C    0.4502431814   2.3270031616  -0.1779749208
C    3.9130670378   1.2361362946  -0.2115885091
C   -1.5716358794   3.7742320634  -0.1556703424
C   -2.0443867379  -2.0107511289  -1.5984982678
C   -2.9795036831   0.2400412403  -1.2278938561
C   -1.7394208615   4.8409984881   0.9130298772
H    2.0086736657  -1.8051139275   1.4115511866
H    3.5023735359  -1.0905596381   0.8800872233
H    2.9504557122  -1.6768129524  -1.4934987586
H    1.4437443056  -2.3922304284  -0.9646876258
H    4.2214235722  -3.3220461182  -0.1028189001
H    2.7166657003  -4.0247853097   0.4464498113
H    2.1504073485  -4.6749994341  -1.9180068685
H    3.6682394898  -3.9739858263  -2.4703018638
H    3.6810640521  -5.3779075493  -1.4092373738
H    4.2293797657   2.2048585319  -0.5921941042
H    4.2707194140   0.4643082226  -0.8945197411
H    4.4102936929   1.0708156891   0.7462688975
H    0.4210689252   4.2650121784  -0.6437686740
H   -2.0610099045   4.0941710542  -1.0793694600
H   -2.0552410245   2.8516758712   0.1565631675
H   -1.8522337374  -2.9632939997  -1.1123432557
H   -1.1428805844  -1.6870846305  -2.1233819622
H   -2.8321266720  -2.1714138147  -2.3327447547
H   -3.3988226185   0.8898724567  -0.4675151373
H   -2.1910558011   0.7706568612  -1.7609568102
H   -3.7750204694  -0.0076022347  -1.9297417685
H   -1.2666237702   5.7802283432   0.6196782971
H   -1.3019752178   4.5229795404   1.8603160298
H   -2.7974664325   5.0450331324   1.0821646785
*