! 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   -1.6898306694  -1.2915805414  -0.1923321440
O   -0.5722063596  -0.6932607715   0.8568325428
O   -1.5860521175  -2.7137129235   0.0120012155
O   -1.4407663800  -0.7091367187  -1.4860658240
N    1.9066239747   2.3625808643  -0.0487033029
N   -0.2700957352   1.4724860823   0.1958593688
N   -3.1289386091  -0.7966260852   0.3728075136
N    0.0612285741   3.6513278074  -0.4590199470
C    2.1964339878  -1.2883415913   0.8757062659
C    2.2604488993  -2.1772070619  -0.3698803290
C    1.6377053550   0.0720938295   0.5779779443
C    2.7507688547  -3.5931999367  -0.0873974120
C    2.4291039451   1.1929886671   0.2851361091
C    0.2775798127   0.3270175396   0.5106219584
C    4.1987935209  -3.6707234253   0.3749340229
C    0.5746756711   2.4603401619  -0.0996428703
C    3.9217643688   1.1159800965   0.3317069194
C   -1.3267326418   3.8549955289  -0.8083299642
C   -3.4921289187   0.6051853578   0.1963847633
C   -3.5885104659  -1.3863599830   1.6268193558
C   -1.7057842650   3.2832993774  -2.1661416718
H    1.5919401807  -1.7849364496   1.6385338912
H    3.1913893971  -1.1834000879   1.3110964805
H    2.9044989527  -1.7080938551  -1.1210998578
H    1.2664563236  -2.2330492140  -0.8214319792
H    2.1000083334  -4.0580978533   0.6600392407
H    2.6356922483  -4.1886508740  -0.9970067268
H    4.3565946207  -3.1752248959   1.3342273214
H    4.5168697142  -4.7074391513   0.4962850353
H    4.8711278993  -3.2060578591  -0.3498438058
H    4.2737113043   0.9041123831   1.3432447027
H    4.3596916474   2.0586413648   0.0111485269
H    4.3044813753   0.3226914754  -0.3121472662
H    0.7309974984   4.3309194970  -0.7809916245
H   -1.9576354648   3.4276689553  -0.0288310671
H   -1.5025674448   4.9304812807  -0.7956051506
H   -4.5745023904   0.6726588945   0.2892474145
H   -3.2207628872   0.9580489944  -0.7935465410
H   -3.0324442486   1.2503794432   0.9466166077
H   -3.4268734717  -2.4601305522   1.6388689534
H   -3.1089179731  -0.9379790092   2.5001460009
H   -4.6608856380  -1.2150617296   1.6964980463
H   -2.7576697118   3.4778134474  -2.3812289592
H   -1.5505692275   2.2046287635  -2.2026819529
H   -1.1142318355   3.7377876125  -2.9626187567
*