! 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    2.7285817121   1.2091750123   0.5381940980
O    2.7775524029   0.1359073201  -0.6750203515
O    0.6733095119  -1.5212858995  -0.6099648810
O    3.8692884250   0.8731572677   1.3357121102
O    2.5303825741   2.5263165798  -0.0073543759
O   -2.3011292240   2.0827614398  -0.8341975435
O   -4.4512106862  -1.5965825503   1.0080731080
O    2.0067282535  -0.9077671612   2.5957653308
N    1.3200811140   0.8596594408   1.3104241733
N   -0.2036063014  -0.5808396454   2.2912724486
N   -1.2501188814   0.8093969894   0.7464090971
N   -2.3364979791  -1.0663225683   1.6749377347
C    1.8030985648   0.2406255770  -1.6606854820
C    0.7128916275  -0.6358243815  -1.6162001598
C    1.9516623182   1.1632286982  -2.6793035503
C   -0.2493785969  -0.5319678067  -2.6189669992
C    0.9898725812   1.2490644381  -3.6748175074
C   -0.1105375865   0.4079442685  -3.6302907336
C   -0.1714149314  -2.6637967569  -0.7542498865
C    1.1206520632  -0.2661673900   2.0897868745
C   -1.3106896554  -0.2492033039   1.5361470080
C    0.1126388359  -3.6235985110   0.3717679262
C   -2.3181003321   1.0555586220  -0.0081751452
C   -3.4004388559  -0.8023345295   0.9293303781
C   -3.4552250823   0.2658333454   0.0412145914
C   -1.1241511057   2.8801573733  -0.9284463330
C   -4.3782612472  -2.7486946821   1.8444229633
H    2.8239779055   1.8024426799  -2.7025497246
H   -1.1151961177  -1.1797174338  -2.6231453237
H    1.1028653570   1.9689007627  -4.4735059864
H   -0.8735748204   0.4709107296  -4.3947293242
H    0.0248168097  -3.1417290021  -1.7190517738
H   -1.2247396099  -2.3669184880  -0.7412216764
H    0.4650807428   1.2940027004   0.9237032779
H   -0.3420897697  -1.3685781331   2.9111180010
H    1.1607488674  -3.9212002614   0.3925139938
H   -0.1519019684  -3.2109720736   1.3437059543
H   -0.4868444808  -4.5224932772   0.2247539778
H   -4.3201510491   0.4621062749  -0.5751472922
H   -0.8814395140   3.3571893836   0.0219146070
H   -0.2704800735   2.3009377020  -1.2817068460
H   -1.3486326809   3.6499623461  -1.6619688466
H   -4.2611960253  -2.4802685870   2.8944382133
H   -5.3232520903  -3.2685275865   1.7102904749
H   -3.5617176859  -3.4088607242   1.5500806011
*