! 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   -1.4136351149  -0.0110047098  -1.7159769466
O   -1.2441662656  -1.4468551632  -1.8397262792
O   -1.9049822189   0.7544525377  -2.8403052650
O   -2.0226880499  -2.8183236374   1.0877432660
O   -0.4961068295   2.7386520279  -1.1116040145
O   -0.2558525894  -1.4478407685   1.0242254584
N    0.0858100304   0.5447103663  -1.2784140340
N    1.5659199671   2.1167171067  -0.4366537925
N    3.6022785291   1.8412976489   0.5482914760
N    2.4489989193  -0.0310769957  -0.3101513593
C   -2.4596145361   0.3065672318  -0.3202152122
C   -2.4462211150  -0.5509996751   0.7810301262
C   -3.3505807285   1.3649585684  -0.3949956877
C   -3.3530549185  -0.3279570516   1.8075825172
C   -4.2329884335   1.5880810069   0.6515487557
C   -4.2350829886   0.7422313227   1.7475130413
C    0.3213968329   1.8566823893  -0.9581293834
C   -1.4404891768  -1.6446299264   0.9538068746
C    2.5778698138   1.2565259477  -0.0573140736
C    4.5857572561   1.0486406479   0.9529204029
C    3.4247266121  -0.8440296164   0.1030426716
C    4.5306361975  -0.3300609825   0.7512980380
C    5.7523513400   1.6770405019   1.6366573624
C    3.2460327597  -2.2958584111  -0.1747763647
C   -1.1725910676  -3.9456271002   1.3219798195
H   -3.3707993212   2.0106064470  -1.2607837851
H   -3.3655195810  -0.9819842240   2.6694791125
H   -4.9237940031   2.4181584919   0.5987298747
H   -4.9281517960   0.9078772718   2.5612079520
H    1.7263161049   3.0897271983  -0.2118529823
H    5.3294265968  -0.9740075019   1.0915342042
H    5.6129059112   2.7499500032   1.7474034735
H    5.9015194896   1.2398020117   2.6249020202
H    6.6683493128   1.5017644293   1.0700617446
H    2.2937768458  -2.6406387195   0.2301416560
H    3.2204812894  -2.4752547113  -1.2509697986
H    4.0472969877  -2.8935634547   0.2540829515
H   -0.6180601015  -3.8381743314   2.2539428197
H   -0.4756400039  -4.0916729130   0.4970640994
H   -1.8327800091  -4.8051343016   1.3914475334
H    0.8132657045  -0.1430158345  -1.0121928161
*