! 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   -2.1239841046   0.8176289725   1.0687700215
O   -2.8110566965  -0.3958036999  -2.4307240815
N   -2.2021446395  -0.2769842922  -0.2235941224
C    2.1404558010  -1.1502658671  -0.8345539804
C    0.6285008153  -0.9890120770  -0.9712167865
C    2.7408198526  -0.4654089512   0.3891260213
C   -0.1638515579  -1.6496435465   0.1494485298
C    4.2625247368  -0.5596101243   0.4216255605
C   -1.6700640621  -1.6193879731  -0.0700907543
C    4.9039879597   0.0330573956   1.6735747842
C    4.7126592680   1.5362123374   1.8192930945
C   -2.7029027559   0.2427231069  -1.3914340934
C   -3.0601578858   1.6359330351  -1.1610667405
C   -2.8013068914   2.0488744655   0.0885939657
H    2.6143693132  -0.7437430445  -1.7336946522
H    2.3926488726  -2.2162607733  -0.8163209113
H    0.3118996145  -1.4164788991  -1.9276698135
H    0.3867925299   0.0776885230  -1.0201110106
H    2.3403639026  -0.9108472314   1.3056778434
H    2.4278301984   0.5836560907   0.3971922798
H    0.0746348077  -1.1925032790   1.1140055756
H    0.1242708823  -2.7014706890   0.2365462937
H    4.6764979260  -0.0657517480  -0.4645925004
H    4.5522103346  -1.6126983109   0.3430394151
H   -2.1859767273  -2.1147628511   0.7554925003
H   -1.9352615141  -2.1569164178  -0.9800551498
H    4.5074456354  -0.4737040605   2.5592078083
H    5.9753515355  -0.1863993299   1.6560204222
H    3.6639320642   1.8091528520   1.9441552007
H    5.2490130366   1.9180994291   2.6895012455
H    5.0892727894   2.0693440383   0.9436377741
H   -3.4851708898   2.2556851451  -1.9355491839
H   -2.9707376847   3.0292750967   0.5087535450
*