! 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   -3.1622952074  -0.1151090282   0.8608873881
O   -1.6236350793   1.4265103936  -2.2108577706
N   -2.1438402724   0.0101682075  -0.4881599585
C    2.2289943039  -2.0736029261   0.8998646475
C    1.0913556720  -1.9843540479  -0.1147756671
C    3.0484844358  -0.7995899472   1.0970656730
C    0.0511279478  -0.9199726811   0.2122471087
C    3.7145119021  -0.2852555360  -0.1740067533
C   -1.1356788210  -1.0027568241  -0.7378248773
C    4.6124373039   0.9313395879   0.0417614323
C    5.8554343212   0.6515916289   0.8757230654
C   -2.2961657792   1.1597776519  -1.2227098895
C   -3.3620074749   1.9519412359  -0.6249825514
C   -3.8874757283   1.3885934741   0.4731197187
H    2.9019940199  -2.8809931841   0.5944961459
H    1.8143095531  -2.3775578555   1.8661746505
H    0.5990821304  -2.9609652989  -0.1606218041
H    1.4901827388  -1.8065585692  -1.1178552693
H    3.8097740795  -1.0104250283   1.8533916104
H    2.4221053938  -0.0085456808   1.5223772033
H    0.4876860931   0.0802467738   0.1481863443
H   -0.2917120518  -1.0489061684   1.2443798813
H    2.9458111637  -0.0216718350  -0.9064834932
H    4.3014683262  -1.0911771084  -0.6294101195
H   -1.6059129750  -1.9870168528  -0.6811860101
H   -0.8097503920  -0.8692952256  -1.7694663855
H    4.9234756537   1.3146290025  -0.9339327867
H    4.0309790087   1.7330286823   0.5080913004
H    6.4587865971  -0.1429411999   0.4311461488
H    6.4872592894   1.5383427498   0.9483244440
H    5.6130117346   0.3485084701   1.8951685134
H   -3.6765128898   2.8976429015  -1.0393068302
H   -4.6815597369   1.7713568972   1.0974171009
*