! 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    1.2829436202  -2.6818565886  -0.5315643108
O    0.2082486137  -3.2503011096  -1.3235310394
O    2.2066918242  -3.5510724317   0.1652659164
O    2.9125660195   1.1088015120  -0.4419837577
O    1.0016871314   2.0047094564   0.2743063959
O    2.2065405776  -1.2482605565   1.9859072678
O   -3.2886802662   0.0765089213  -0.6573358996
O   -2.9231556636   3.0335646461   2.9046908131
N    0.4903414342  -1.6922119331   0.5478135383
N    0.2287461516  -0.2039871495   2.3006961205
N   -1.5674413047  -0.1156091055   0.8296402298
N   -1.3589422670   1.3956643292   2.6251170826
C    2.2289389311  -1.5390932165  -1.5527479782
C    1.3194604840  -0.5614149521  -2.2326465170
C    0.9793818812   0.6939278036  -1.7070621337
C    0.6873800941  -0.9845653566  -3.4001406457
C   -0.0020553797   1.4624384840  -2.3317967722
C   -0.2561431043  -0.1967667596  -4.0381658910
C   -0.6143306378   1.0268233259  -3.4937184285
C    1.6104114709   1.3217945633  -0.5111556721
C    1.0630682617  -1.0711921381   1.6283253681
C   -0.9560087212   0.3745961660   1.8940524312
C   -2.6659042692   0.5106894314   0.4227352373
C   -2.4664167201   2.0001969298   2.2213199545
C   -3.1798636338   1.6071423368   1.0935411222
C    3.6272433599   1.7007947445   0.6469561210
C   -2.7713944452  -1.0633655822  -1.3384407875
C   -2.1925779940   3.4841023323   4.0417842580
H    2.7395008787  -2.1788411538  -2.2763534697
H    2.9894557797  -1.1029077339  -0.9102228406
H    0.9410675870  -1.9499799048  -3.8178874233
H   -0.4722603114  -1.4028213282   0.3114790361
H   -0.2752229263   2.4217410343  -1.9131550424
H   -0.7225193009  -0.5478213950  -4.9490459883
H   -1.3638867523   1.6430991728  -3.9715941460
H    0.6596191163   0.2401168961   3.1010906222
H   -4.0734500231   2.1185964649   0.7667790411
H    3.2946071675   1.3056832456   1.6067098657
H    4.6700847473   1.4369423891   0.4923373792
H    3.5245345413   2.7860493108   0.6438869280
H   -3.4135192328  -1.2072261564  -2.2034971344
H   -1.7506815782  -0.9023043025  -1.6842120753
H   -2.8131462865  -1.9571265357  -0.7144271120
H   -2.7409048108   4.3429870678   4.4200405428
H   -2.1416008671   2.7210878976   4.8185889042
H   -1.1816452850   3.7934040775   3.7757250147
*