! 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    0.6570321274  -0.7657612056  -0.7732074414
O   -0.1747745803  -1.7918491997  -1.3765713416
O    1.8267540808  -1.1611110552  -0.0141513227
O    3.7573696147   1.0299702604  -0.9824981676
O    4.9633919150  -0.8421161705  -0.8950122866
O    1.0721839832   1.6062546510   1.0249978471
O   -4.3813274016  -1.4951828403   1.0537565758
O   -4.6636609857   1.4354170115   4.6440586090
N   -0.4003586709   0.0822701987   0.1955573544
N   -0.9550050181   1.4342643411   1.9984049074
N   -2.6742058796  -0.0453668333   1.4938622709
N   -2.8084887717   1.4434511847   3.3161426482
C    1.1432948043   0.4082035172  -2.0393229848
C    2.0880517410  -0.2762502102  -2.9837377612
C    3.4300049957  -0.5551985909  -2.6834203107
C    1.5640726364  -0.7358921801  -4.1881577006
C    4.2006844657  -1.2756624541  -3.5923847408
C    2.3465851415  -1.4271328223  -5.0992071165
C    3.6713402471  -1.6998654946  -4.7994452851
C    4.1192749198  -0.1600904433  -1.4210936020
C   -0.0117391420   1.0670076078   1.0656380513
C   -2.2010832127   0.9127169995   2.2720723301
C   -3.8736009325  -0.5311353047   1.7977041177
C   -4.0050178151   0.9528836920   3.6071255149
C   -4.6100989010  -0.0602101804   2.8712649685
C    4.2958949153   1.4657843582   0.2653875065
C   -3.6171330722  -1.9976474607  -0.0405534616
C   -4.0588644812   2.4600141869   5.4280641015
H    1.5580625844   1.2809293184  -1.5427802582
H    0.2239945893   0.7019464363  -2.5461077758
H    0.5243045126  -0.5429016468  -4.4195614485
H   -1.3468885176  -0.3071535816   0.3220396018
H    5.2323734491  -1.4991295689  -3.3557124065
H    1.9163440440  -1.7601087872  -6.0343454560
H    4.2914989050  -2.2455331776  -5.4978696415
H   -0.6598473927   2.1782170125   2.6172943923
H   -5.5835438254  -0.4553310693   3.1223733588
H    3.8692656931   2.4469768242   0.4488172037
H    4.0160529880   0.7930582016   1.0750582878
H    5.3816757425   1.5491734371   0.2205346065
H   -2.6771709999  -2.4392959489   0.2924146557
H   -4.2276375936  -2.7746533447  -0.4927696765
H   -3.4223526550  -1.2253794729  -0.7857934852
H   -4.7677193669   2.6769932598   6.2229286190
H   -3.1174504328   2.1302075335   5.8677674286
H   -3.8851610019   3.3649229727   4.8454801339
*