! 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    1.6152637757  -0.7067870144   1.6046943663
O    1.5879865994   0.5789238320   2.2610723007
O    1.9364174986  -1.8947905919   2.3589219652
O    2.5994722407   2.5312818330  -1.5781604981
O    0.8928327664   1.7356454311  -0.3640777266
O    0.5631444396  -2.8473960929  -0.1051928594
O   -3.1582092504   2.0255698320   1.2891572525
O   -5.8188592638  -0.8276201598  -1.2225768149
N    3.6823714071  -1.5002320245  -0.0496844668
N    0.1221786258  -0.8691844167   0.9144097360
N    4.4105962705  -1.1120909759  -1.0855087224
N   -1.4972170610  -1.9555750897  -0.3419457925
N   -2.2991764845   0.0648022713   0.4873528643
N   -3.6527256883  -1.3928639147  -0.7804228897
C    2.7165063150  -0.6066029303   0.2314421731
C    2.8383938923   0.4296215576  -0.6827374294
C    3.9232708085   0.0455130309  -1.4783667816
C    4.0241712209  -2.7547875554   0.5970789666
C    1.9964655342   1.6197509726  -0.8341863165
C   -0.2140191063  -1.9513964534   0.1450857610
C    1.9108427694   3.7655254409  -1.8436903830
C   -2.5219984186  -1.0440804425  -0.1961685594
C    2.0001968246   4.7283745697  -0.6831443156
C   -3.3204922461   0.9082989374   0.6070209374
C   -4.6598344571  -0.5402315777  -0.6596391561
C   -4.5593069375   0.6559419941   0.0411615764
C   -1.8927996435   2.2999503504   1.8863177417
C   -5.9465534165  -2.0435572604  -1.9539129354
H    4.3506721835   0.5613002878  -2.3235134798
H   -0.5423804365  -0.0860149826   0.9751265939
H    4.8086916826  -3.2057363913   0.0006086838
H    3.1685428400  -3.4198718876   0.6252605646
H    4.3964699989  -2.5856955547   1.6030869536
H    0.8744943849   3.5666193647  -2.1187573669
H    2.4154159060   4.1722693243  -2.7179738599
H    1.4637243667   4.3707797007   0.1944525213
H    3.0364531857   4.9195971915  -0.4047229894
H    1.5559999185   5.6799574563  -0.9791455027
H   -5.3886194795   1.3412940544   0.1380848051
H   -2.0201281701   3.2356163247   2.4241274227
H   -1.6041134314   1.5249481323   2.5970136077
H   -1.1119639548   2.4259171392   1.1366188336
H   -5.7734256776  -2.9151295001  -1.3230573561
H   -6.9715078662  -2.0616643637  -2.3151229393
H   -5.2663507455  -2.0757356805  -2.8049081517
H   -1.7296927306  -2.7704898092  -0.8946557958
*