! 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   -1.5485976213   1.6258241888   1.1826856504
O   -1.0175571159   1.2179326234   2.4628062324
O   -2.1301546926   2.9382415257   1.0323054238
O   -1.5032579017   1.9236110043  -1.7311487397
O    3.7274176495   0.0416916937   1.1989609831
O    4.7238186895  -0.2459664141  -3.3246289297
N   -3.9503949713   0.6979854915   0.1717956918
N   -0.2891129802   1.4405848297   0.1241396859
N   -4.6314016569  -0.4096344369  -0.0544908264
N   -1.6428873183  -3.0626582608   1.4622106198
N   -0.2194826727  -1.4037013080   1.2332855950
N   -0.4140323771  -3.4131237245   1.7230225714
N    0.6383888615   1.2639763530  -1.9967640145
N    0.4474672037  -2.4480738825   1.5968875509
N    2.1720731979   0.6503070698  -0.3603505241
N    2.6789330906   0.5177973969  -2.6598162768
C   -2.7208822808   0.4240982367   0.6600442912
C   -2.6099872362  -0.9551830459   0.7459130630
C   -3.8478200670  -1.4135950710   0.2812717432
C   -1.5016016608  -1.7874047917   1.1552849009
C   -4.5840642662   1.9710075520  -0.1159713701
C   -0.4567409329   1.5730325889  -1.2288562555
C    1.8840154517   0.7898933226  -1.6418847133
C   -0.0462345474  -4.7475620541   2.1348994810
C    3.3826803615   0.1869427807  -0.0660290480
C    3.8803007874   0.0503733153  -2.3528708245
C    4.3056942584  -0.1451893363  -1.0440756280
C    2.8131067444   0.4391664668   2.2188508370
C    4.3150450442  -0.0475843610  -4.6748049917
H   -4.1798594315  -2.4342572562   0.1740150017
H    0.5796564422   1.0045834542   0.4649397379
H   -3.9679148377   2.5678283813  -0.7800296480
H   -4.7856406204   2.5227334722   0.7984729570
H   -5.5238316595   1.7455406208  -0.6086675317
H   -0.3892409577  -5.4639376687   1.3934624867
H   -0.4969904142  -4.9714909740   3.0984540428
H    1.0345508174  -4.7926505117   2.2164888851
H    5.2891740466  -0.5229991673  -0.8054828232
H    1.9039058262  -0.1607899409   2.2023540135
H    2.5592569155   1.4971585949   2.1431179688
H    3.3315137928   0.2681003134   3.1587231815
H    5.1554155482  -0.3678135706  -5.2852828538
H    4.1007748762   1.0011408826  -4.8820226592
H    3.4406770200  -0.6482713290  -4.9258428200
H    0.4866126955   1.3547835452  -2.9928802177
*