! 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   -1.8020658579   1.3620303385  -0.3804314410
F    0.9544901868  -2.8039363388  -1.7997337530
F    1.3518980887  -2.5345413854   0.2954002199
F    0.4287041722  -4.3540049796  -0.3996521448
O   -1.6780647432   1.8089588697  -1.7515924840
O   -2.8085705293   1.9219231765   0.4933806378
O   -5.1810442410  -0.4673666169   0.9733782689
O   -4.8405455139   0.4064152552  -1.0637371241
O   -0.7959804996   0.5832794628   2.2598352216
O    5.9028182734   0.9622322332   1.2772719433
O    3.2024773938   2.4738132758  -2.1837668635
N   -0.8607464097  -1.0779032119  -0.4878630285
N   -0.2960565531   1.5628732093   0.2701015136
N    1.3755193423   0.9484369947   1.7619415075
N    3.6350023917   0.9573953373   1.5219757537
N    2.2690418327   1.7236401728  -0.2395700590
C   -1.9862797384  -0.4286288765  -0.3496089486
C   -3.2162495800  -1.0318474924  -0.1288621920
C   -0.8775100194  -2.3956838133  -0.4006404154
C   -3.2176888808  -2.4142546027  -0.0145114343
C   -2.0302428941  -3.1169459652  -0.1508944561
C   -4.4964873147  -0.2650358532  -0.1282463222
C    0.4740422519  -3.0342869510  -0.5761433034
C    0.0325384763   1.0064700580   1.4857565096
C    2.4687307870   1.2258066023   0.9685842517
C    4.7053987904   1.2154156778   0.7839530103
C    3.3504308095   1.9787397573  -0.9701000094
C    4.6313616197   1.7411668754  -0.5011127952
C   -6.4514373105   0.1857668509   1.0877635189
C    6.0039557191   0.3995550538   2.5829097026
C    1.8871731471   2.7195059830  -2.6756925617
H   -4.1394990199  -2.9488737252   0.1700523210
H   -2.0272159911  -4.1931199218  -0.0600226409
H    1.5959949593   0.5585299089   2.6692889291
H    5.5105686804   1.9483552295  -1.0935444661
H   -6.3443119256   1.2677658115   1.0155035585
H   -7.1455330030  -0.1666186864   0.3253353160
H   -6.8295211556  -0.0747675681   2.0719495445
H    5.5889897231   1.0625345692   3.3422695523
H    7.0678093804   0.2702062850   2.7643455078
H    5.5094949044  -0.5701251152   2.6436419000
H    2.0188441720   3.1249395136  -3.6753554732
H    1.3033979022   1.8006420591  -2.7451324048
H    1.3581092556   3.4530601767  -2.0662315040
H    0.4886916269   1.7684942018  -0.3683975432
*