! 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    1.7795076892  -0.9564503096  -1.3344542103
O    2.1267046526  -2.2339536670  -1.9102237489
O    1.8335644636   0.2364602619  -2.1484131916
O    1.0127901673   1.6613309498   0.2888865406
O    2.5909833143   2.6541108299   1.5282216515
O    0.6113865154  -2.6508240566   0.7589222033
O   -5.5365863065   0.1245828668   1.5192595251
O   -3.0187617355   1.6177063528  -2.0816975846
N    3.6793905927  -1.6031021461   0.5527132360
N    0.2329062796  -1.0029024216  -0.7508153288
N    4.3505032611  -1.1261806525   1.5888163390
N   -1.4076323790  -1.6371501623   0.7593272487
N   -3.4689084631  -0.7601966679   1.1370411967
N   -2.1828702842   0.0191226145  -0.6790687280
C    2.7732244859  -0.7128028921   0.1026211678
C    2.8788712595   0.4162133186   0.9046294193
C    3.8885620315   0.0844719885   1.8130679382
C    4.0066772226  -2.9410725565   0.0914453831
C    2.1615516152   1.6951971000   0.9336845872
C   -0.1362957061  -1.8268117065   0.2777473876
C    0.2415348397   2.8711789323   0.1959264463
C   -2.3895432391  -0.7468456092   0.3794539538
C    0.7602813784   3.7925372611  -0.8827374946
C   -4.4351154792   0.0800554384   0.7953192401
C   -3.1677704380   0.8454074994  -1.0210092647
C   -4.3483524081   0.9274759384  -0.3040903033
C   -5.6460577563  -0.7209597739   2.6614309383
C   -1.8703265725   1.4526664831  -2.9072863349
H    4.2770227916   0.6836254924   2.6214244209
H   -0.4465336328  -0.3018682486  -1.0772218355
H    4.4571547510  -2.9148719624  -0.8966932596
H    3.1255650819  -3.5741194222   0.0818469888
H    4.7260767673  -3.3408757106   0.7978970704
H    0.2049279733   3.3702027877   1.1650942763
H   -0.7673336304   2.5315730977  -0.0319526754
H    0.8492894244   3.2799237920  -1.8411478548
H    0.0599334023   4.6188281753  -1.0099550608
H    1.7313705075   4.2166775025  -0.6301991546
H   -5.1469761039   1.5999006990  -0.5813420700
H   -6.6199899015  -0.5049266627   3.0926235755
H   -5.5999133096  -1.7755480778   2.3897381305
H   -4.8720796372  -0.5051815967   3.3981161852
H   -0.9474215995   1.7194790707  -2.3894374127
H   -1.7904233974   0.4351936834  -3.2912876833
H   -2.0054662163   2.1361747775  -3.7411002999
H   -1.6464606960  -2.2240051143   1.5482511546
*