! 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   -2.2766831236   1.1904575758  -0.7084753926
O    4.1784414458   0.7309218098  -0.1814241432
O   -2.8922511860   1.4676726499  -1.9860056978
O   -2.3776933547   2.1499209701   0.3718839527
O    1.7648233108  -1.9706598543  -2.9498747649
O   -0.7953465977  -0.6836991870  -2.4743853444
O   -2.2551948829  -0.0359613670   3.3260493897
O   -0.6121628754   0.2335944211   1.8397862707
N    3.2798032718  -0.8059545724  -1.6315134288
N    1.2415857552  -0.1065434210  -1.6221074632
N   -0.6350350418   1.0016963786  -0.9485869226
N    1.9362549027   0.7285677645  -0.7719985382
C   -2.8666678261  -0.3851346267  -0.1376049585
C    3.1368921344   0.2731040829  -0.8137305653
C   -2.6446758344  -0.8209843228   1.1729910618
C    2.0498866080  -1.0876149726  -2.1803328281
C   -0.1298043646   0.0119928584  -1.7512820711
C    3.9893533275   1.8990063197   0.6443736137
C   -3.6629423645  -1.1120529179  -1.0076369901
C    5.2987077931   2.2036519760   1.3293678861
C    4.4974143775  -1.5430486599  -1.8788962899
C   -3.2400305015  -2.0067244231   1.5834613144
C   -4.2345816642  -2.3024653565  -0.5829820914
C   -4.0225331483  -2.7479582365   0.7091433531
C   -1.7231399500  -0.1330296311   2.1252053452
C    5.7653092947   1.1146195767   2.2829900455
C   -1.4313424657   0.5026027846   4.3644375272
H   -0.0287845565   1.4268639414  -0.2525269064
H    3.1991876544   1.6996597823   1.3727515622
H    3.6710392951   2.7304706896   0.0117394222
H   -3.8501385765  -0.7592189733  -2.0111067112
H    6.0655779644   2.4130008450   0.5791295973
H    5.1475361372   3.1364659573   1.8780073397
H    4.8934285748  -1.9523253987  -0.9518708375
H    4.2704839358  -2.3654146332  -2.5510761730
H    5.2459492597  -0.9069307310  -2.3465036877
H   -3.0802897251  -2.3702671623   2.5892497071
H   -4.8488311457  -2.8720648516  -1.2665418803
H   -4.4681597919  -3.6738987811   1.0464052429
H    5.9864322123   0.1808191513   1.7646281227
H    6.6751509610   1.4205187695   2.8003189148
H    5.0111341709   0.9032633940   3.0439207011
H   -1.1590057331   1.5370399198   4.1559770948
H   -0.5284233326  -0.0920076132   4.5023610369
H   -2.0315813994   0.4626225357   5.2687137601
*