! 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    1.8105020287   0.7951647460   1.8459899777
O    1.9229540497   2.1717518131   1.4242870547
O    2.0989494781   0.3933456414   3.1996701267
O    0.0344303396  -1.1947111000  -1.3187797749
O    0.3818675056  -1.7640499570   2.1032466028
O   -5.5912263427  -0.3951259423  -0.7860390003
O   -2.5870939755   3.1283310650  -0.4539710801
N    2.7715224272  -0.1141525562   0.8758361784
N    1.6153608086  -2.7442246374  -0.8368019817
N    0.2308846846   0.4146148141   1.4908758076
N   -1.5882455127  -1.0136565672   1.2949526485
N   -3.5884067587  -0.7066404974   0.2611322405
N   -2.0630083956   1.0843406706   0.4169479855
C    2.9379151289   0.2058134356  -0.4978950135
C    2.2608833539  -0.4894361745  -1.4985858543
C    1.2091927294  -1.5171080542  -1.1964332896
C    3.8223788295   1.2241737351  -0.8342704117
C    2.4774508238  -0.1484325354  -2.8295957616
C    4.0293967439   1.5574703481  -2.1621325336
C    3.3594299051   0.8667135153  -3.1621974314
C    0.6526415562  -3.7726606053  -0.5050408201
C    2.9968092576  -3.1587174517  -0.7379324305
C   -0.2737568716  -0.8453689616   1.6565887940
C   -2.4415658730  -0.1653471986   0.6273863572
C   -4.4314829133   0.0885616634  -0.3807679311
C   -2.9202829718   1.8717392918  -0.2231151031
C   -4.1555621083   1.4221491467  -0.6586421534
C   -5.8806646794  -1.7703838000  -0.5505026192
C   -1.3170819849   3.5982899580  -0.0099327729
H    2.8466790598  -1.0824613857   1.1677537623
H    4.3570414294   1.7441768148  -0.0511298874
H    1.9529317336  -0.6829151783  -3.6115155048
H    4.7206775601   2.3501099652  -2.4152023839
H    3.5220283173   1.1181748227  -4.2018351610
H   -0.3693581079   1.1144573015   1.0339652015
H   -0.3609487720  -3.4000128526  -0.6082111617
H    0.7975765130  -4.1121015498   0.5212087496
H    0.7763966595  -4.6298031024  -1.1697522136
H    3.2623421716  -3.3984443609   0.2944400614
H    3.1581373687  -4.0566837870  -1.3367101058
H    3.6783950741  -2.3972965252  -1.1058136564
H   -4.8519451476   2.0614765498  -1.1812008910
H   -5.1578712461  -2.4238800255  -1.0395252193
H   -6.8642694728  -1.9405698794  -0.9805483521
H   -5.9097545980  -2.0015316256   0.5143836737
H   -1.2105961375   3.5166714965   1.0724169132
H   -1.2786972569   4.6484532136  -0.2871160683
H   -0.4974458155   3.0758483619  -0.5054143709
H   -1.9284122322  -1.9597394644   1.4027264267
*