! 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   -2.1960861567  -1.5021001612  -0.2487546948
O   -0.9933600377   0.9286806414   0.8002040654
O   -1.9397045450  -1.9053292947   1.1203855299
O   -2.9963073781  -2.3569898459  -1.0990462835
O   -0.1242772012   1.3072938071   3.6427485016
O   -1.3197473288  -0.6137214406  -2.9524776055
O    2.9722058298  -1.1948927395   1.6093846226
O    5.2249034113   0.4702886282  -1.9016239849
N   -0.6695743796  -1.3486238650  -0.9023870397
N    0.8675394069  -0.4746349478  -2.4123165421
N    3.0784489402  -0.0060034063  -2.1648876723
N    1.8626889722  -0.8746499064  -0.3494182361
N    4.1427142631  -0.3756701816  -0.0900738820
C   -2.8806405383   0.1221417849  -0.3006031360
C   -2.1962168046   1.1962396431   0.2882087719
C   -4.1174403586   0.2989393705  -0.9040446775
C   -2.7966596729   2.4523795853   0.2663098178
C   -0.1564286508   1.9688893508   1.2930226109
C   -4.7037188810   1.5522235332  -0.9167711863
C   -4.0376989602   2.6172943160  -0.3295398737
C   -0.4240003353   2.3380262532   2.7366598416
C   -0.4486942076  -0.8058085963  -2.1366863829
C    1.9721720218  -0.4571876389  -1.6080640367
C   -1.1997068288   0.4536455337   3.9628024783
C    2.9779995061  -0.8113345077   0.3586698544
C    4.1285888206   0.0116181971  -1.3522382335
C    1.7539206240  -1.6683199069   2.1875480258
C    6.4107306690   0.5542650147  -1.1109902672
H   -4.6225376747  -0.5379069840  -1.3655086857
H   -2.3129780443   3.3122932247   0.7075854343
H    0.1196014965  -1.3579361332  -0.2448910802
H   -0.2191263092   2.8586766013   0.6598958474
H    0.8589118950   1.5831903475   1.1969399829
H   -5.6678458423   1.6936414299  -1.3842228117
H   -4.4855220453   3.6022794536  -0.3333450167
H    0.2377212133   3.1790170080   2.9653991237
H   -1.4512159535   2.7005260850   2.8733046826
H    1.0167967296  -0.1207718993  -3.3490844891
H   -2.0839729623   1.0171191450   4.2838327976
H   -1.4942042111  -0.2027428838   3.1404753120
H   -0.8821725554  -0.1726761495   4.7971927608
H    2.0060073841  -1.9519143244   3.2053662441
H    1.3709283032  -2.5402374888   1.6583278409
H    0.9972289419  -0.8846149708   2.2168919970
H    7.1692406116   0.9708798935  -1.7677680531
H    6.7314416094  -0.4277593662  -0.7650074932
H    6.2733288499   1.2129047925  -0.2540825063
*