! 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   -2.6245061184   0.2062200878   1.1878009970
O   -2.6263681424   0.3651691719  -2.5703042989
N   -2.2638389453  -0.2540985802  -0.4005368203
C    2.2298901022  -0.2376771878  -0.1056935686
C    0.7546135275  -0.4739740538   0.1954081541
C    2.9811363706   0.3717835653   1.0722400016
C    0.0093286031  -1.1048000240  -0.9728312375
C    4.4224025698   0.7672693091   0.7606992438
C   -1.4500806258  -1.4252630746  -0.6869128746
C    5.3288060935  -0.3694761337   0.2933609036
C    5.4451351267  -1.5157087405   1.2872318781
C   -2.7935740384   0.5568091024  -1.3712720748
C   -3.5545816786   1.6163652791  -0.7262093566
C   -3.5397284326   1.5349774108   0.6136554028
H    2.3205411555   0.4220049111  -0.9761161347
H    2.6928592594  -1.1865739894  -0.3956225014
H    0.2915514961   0.4809113526   0.4632072555
H    0.6627874692  -1.1179207820   1.0775271047
H    2.9563215616  -0.3235959421   1.9177364871
H    2.4456391911   1.2648526557   1.4106679560
H    0.4918895943  -2.0473560240  -1.2488354671
H    0.0728761387  -0.4595186718  -1.8531817727
H    4.8613685142   1.2239555408   1.6539180184
H    4.4165164999   1.5507111699  -0.0041089552
H   -1.5322265788  -2.1112455727   0.1581835078
H   -1.8998866673  -1.9326308414  -1.5410072823
H    4.9817602373  -0.7557041333  -0.6695102662
H    6.3245305000   0.0409628008   0.1030046023
H    6.1750327677  -2.2546797953   0.9523664648
H    5.7665992281  -1.1608966120   2.2691688915
H    4.4979178978  -2.0405677842   1.4235288569
H   -4.0721507021   2.3788758099  -1.2884026681
H   -4.0212180064   2.1933733196   1.3222781852
*