! 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    1.6130959102  -0.6883276912   1.6088145405
O    1.5849117116   0.6072952314   2.2455831860
O    1.9414052976  -1.8637479424   2.3801156847
O    2.6269496254   2.5445974045  -1.5543668988
O    0.8911461449   1.7303317396  -0.3939140105
O    0.5687720896  -2.8462556253  -0.0826700851
O   -3.1543416846   2.0385775010   1.2519631809
O   -5.8139567141  -0.8437282187  -1.2278027802
N    3.6666626673  -1.5096898061  -0.0484497977
N    0.1190055328  -0.8652793035   0.9283335999
N    4.4001626991  -1.1285022297  -1.0827939646
N   -1.4933011040  -1.9618311793  -0.3287853845
N   -2.2965801050   0.0672246415   0.4762156320
N   -3.6486559092  -1.4046017901  -0.7765619993
C    2.7101159249  -0.6056056554   0.2322120044
C    2.8442021450   0.4297009734  -0.6812450877
C    3.9269169679   0.0357403181  -1.4744867193
C    3.9930978466  -2.7696579495   0.5957395458
C    2.0067003445   1.6229404287  -0.8385517083
C   -0.2117221671  -1.9511395372   0.1611758527
C    1.9404938525   3.7799461087  -1.8243120563
C   -2.5188775195  -1.0494096489  -0.1948674168
C    2.0051449691   4.7335679727  -0.6546146485
C   -3.3166900576   0.9140174857   0.5824429566
C   -4.6551027403  -0.5492442948  -0.6683738001
C   -4.5538946471   0.6566872814   0.0153426624
C   -1.8889356271   2.3179384897   1.8476022491
C   -5.9458052213  -2.0758431006  -1.9306192289
H    4.3612354059   0.5476532106  -2.3184691336
H   -0.5497058997  -0.0843482976   0.9815945253
H    4.7620226915  -3.2362103370  -0.0105428530
H    3.1247238760  -3.4187806634   0.6353953163
H    4.3809206087  -2.6059332687   1.5973289308
H    0.9098336667   3.5796061521  -2.1206441087
H    2.4617242187   4.1937807712  -2.6856765898
H    1.4527731622   4.3677998823   0.2101700441
H    3.0356227064   4.9262686304  -0.3548815120
H    1.5633127261   5.6857274611  -0.9513967030
H   -5.3825980124   1.3442881889   0.1010705403
H   -2.0104001365   3.2695274837   2.3585559472
H   -1.6103106217   1.5594652397   2.5802192643
H   -1.1043260691   2.4162067061   1.0979675994
H   -6.9704499056  -2.0982248878  -2.2926123271
H   -5.2647682658  -2.1316288425  -2.7800589420
H   -5.7774618490  -2.9333521276  -1.2788816940
H   -1.7209977192  -2.7813137770  -0.8768332175
*