! 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   -2.3713368780   0.6109722135  -1.0605984205
O    4.7684317170  -0.3579367543  -0.4065013885
O   -2.6544032825   0.1573118718  -2.4025495172
O   -3.0019045606   1.8111445681  -0.5470629981
O    1.2780954434   2.5582754039  -0.0885940042
O   -0.0577940079  -1.1647148104  -1.5005419523
O   -3.3681488370   1.3224208743   2.7664036070
O   -1.2815269125   1.3082560229   1.9630621588
N    3.2696455563   1.3606019544  -0.1426028711
N    1.4866225918   0.3302658054  -0.7705396208
N   -0.7353923020   0.9265504833  -0.9281522370
N    2.5059296284  -0.5849775841  -0.8868356793
C   -2.6857399095  -0.7212520164   0.0652266116
C    3.5400431914   0.0700003159  -0.5007971930
C   -2.7549030082  -0.4851641128   1.4390380639
C    1.9289415344   1.5546519248  -0.3037804342
C    0.1970106072  -0.0570636715  -1.1052953729
C    5.0221724799  -1.7444592748  -0.7144222395
C   -2.9671616593  -1.9697280702  -0.4654335889
C    5.1011084166  -2.0106596614  -2.2031113755
C    4.2129516899   2.3427066774   0.3428591668
C   -3.1119169181  -1.5336296478   2.2750199459
C   -3.3052211708  -3.0101754550   0.3863002138
C   -3.3762102523  -2.7917885867   1.7516607525
C   -2.3776628483   0.8207510153   2.0610011549
C    5.4333367040  -3.4740807378  -2.4576615495
C   -3.1200968210   2.5501454455   3.4591014051
H   -0.4702881538   1.8151121358  -0.4992558682
H    4.2604152450  -2.3649769048  -0.2363157272
H    5.9770979492  -1.9523285400  -0.2336812887
H   -2.9324627628  -2.1380019085  -1.5319378717
H    4.1530906435  -1.7629033304  -2.6838594545
H    5.8678187234  -1.3710933358  -2.6467234262
H    4.9841307308   2.5318394422  -0.4002895133
H    3.6787600651   3.2689654080   0.5330196842
H    4.6717861050   2.0077485617   1.2704214440
H   -3.1710531178  -1.3762747653   3.3438308433
H   -3.5187286358  -3.9873311545  -0.0242366975
H   -3.6431512394  -3.6004559188   2.4184030142
H    4.6680671426  -4.1355935189  -2.0477179993
H    5.4990405714  -3.6743077572  -3.5268897901
H    6.3891787068  -3.7548326684  -2.0115775213
H   -4.0512784021   2.8019483209   3.9578230400
H   -2.8545341418   3.3472162164   2.7651569839
H   -2.3308328147   2.4338756197   4.2013811003
*