! 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   -1.7769744242   2.0071319878   0.4886171211
O   -4.0552639051  -1.0641344015  -0.5481106207
O   -2.6936124399   2.0638369109   1.6011991105
O   -1.2483569009   3.2300367784  -0.0744190480
O   -1.4327121842  -0.7921911733   1.4344401531
O    3.6129158311   2.7683371671   0.3157830107
O    5.3359779128  -1.3665969477   1.5301102192
N   -2.5321203272   1.1121893798  -0.6653579810
N   -0.4046177604   1.1558383541   0.8735148399
N    0.8256200381  -0.7308509947   1.4211135946
N    2.2085713130   1.0498666848   0.8539587690
N    3.0764783887  -1.0522408846   1.4737573739
C   -2.9932385629  -3.1341453827  -0.8462490351
C   -4.2527713822  -3.9488907710  -0.6540484040
C   -3.3964042448  -3.6639146673   0.5139065509
C   -3.1255086082  -1.6794426495  -1.0513469566
C   -2.0957887067  -0.9685380391  -1.8536275187
C   -1.8218333971   0.3981406937  -1.6436394779
C   -1.3862055993  -1.6438319370  -2.8469162816
C   -0.8359766975   1.0292229088  -2.3942279958
C   -0.4133661287  -1.0100908429  -3.5984993334
C   -0.1320523158   0.3256425956  -3.3570354034
C   -0.4155095311  -0.1588559989   1.2587832799
C    2.0885878073  -0.2097872207   1.2383591361
C    3.4434887094   1.5159508034   0.6954165910
C    4.3025752342  -0.5756053848   1.3109982985
C    4.5627693126   0.7322063571   0.9164045145
C    2.4662227168   3.5768259835   0.0657569728
C    5.1007248512  -2.7132754849   1.9325467903
H   -2.1569968077  -3.6344528748  -1.3122735171
H   -5.1952858005  -3.4239627542  -0.7420198453
H   -4.2449216656  -4.9450308549  -1.0762324186
H   -2.7789300454  -4.4571951661   0.9135956841
H   -3.7355256352  -2.9385125456   1.2415127412
H   -1.6064160003  -2.6821558600  -3.0535081058
H   -0.6311565380   2.0809836597  -2.2521203346
H   -3.3510880572   0.6125706936  -0.3136174894
H    0.1188568054  -1.5548690601  -4.3660532921
H    0.6283955786   0.8356840688  -3.9332574618
H    0.8017972138  -1.6994173052   1.7122026584
H    5.5667531972   1.1097290791   0.7884568194
H    1.8694210518   3.1834801230  -0.7580776985
H    2.8504693959   4.5532101434  -0.2171544146
H    1.8460627189   3.6882950619   0.9558270534
H    6.0848924062  -3.1559799413   2.0619245638
H    4.5537633485  -3.2715529104   1.1725547692
H    4.5577442719  -2.7643098089   2.8763130676
H    0.5134109993   1.5983903796   0.7216316096
*