! 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    1.2705935786  -2.6835506291  -0.5248110489
O    0.1683839841  -3.2454715605  -1.2818920920
O    2.2039722544  -3.5549496248   0.1546017276
O    2.6721713280   1.0001340524  -0.3227559857
O    0.8017813881   2.1604268838   0.0087329701
O    2.2486308212  -1.3226550009   2.0280466503
O   -3.2180787193   0.1968708944  -0.6018832193
O   -2.8005934831   3.0752560662   3.0176464355
N    0.5252689058  -1.6707806807   0.5659291657
N    0.3407195172  -0.1483736618   2.2984052815
N   -1.4767783940  -0.0286196798   0.8567122665
N   -1.2376841883   1.4476254311   2.6773335805
C    2.1981127779  -1.5609442799  -1.5821790732
C    1.2783486712  -0.6149563789  -2.2954133183
C    0.8898254819   0.6498725498  -1.8223083515
C    0.7002465250  -1.0864550762  -3.4730470072
C   -0.0674213950   1.3814773567  -2.5271090798
C   -0.2262317022  -0.3394971750  -4.1801592403
C   -0.6194301530   0.8996596530  -3.7000799210
C    1.4286644444   1.3384685039  -0.6134182484
C    1.1264521964  -1.0778149631   1.6478411290
C   -0.8492655781   0.4390835835   1.9218166339
C   -2.5785991379   0.6085940034   0.4771446161
C   -2.3515940635   2.0601239702   2.3030808327
C   -3.0814804147   1.6912462767   1.1778727814
C    3.3105264664   1.6652414430   0.7695978472
C   -2.7323486648  -0.9489100830  -1.2964891811
C   -2.0652958427   3.4888017269   4.1656277349
H    2.7088763239  -2.2167535688  -2.2910202473
H    2.9585394955  -1.0983490634  -0.9597562062
H    0.9888312899  -2.0601382489  -3.8471644734
H   -0.4258060007  -1.3391923503   0.3347634652
H   -0.3720258288   2.3510607732  -2.1575301194
H   -0.6465599279  -0.7317211524  -5.0967180577
H   -1.3497312591   1.4915241730  -4.2352657696
H    0.7732715950   0.2590605016   3.1173497609
H   -3.9809879448   2.2080684172   0.8766213660
H    4.2723180951   1.1758583167   0.8926028865
H    3.4670982645   2.7194180096   0.5397198073
H    2.7410390725   1.5802213924   1.6939107536
H   -2.7822708571  -1.8444133198  -0.6755144775
H   -3.3902190897  -1.0762697469  -2.1522208695
H   -1.7139406704  -0.8061604093  -1.6567465320
H   -2.0013050620   2.6970107530   4.9121668250
H   -1.0594570892   3.8176477533   3.9039049008
H   -2.6186772845   4.3271560735   4.5809142150
*