! 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   -2.2295030042  -0.3916665072  -0.1106400831
O   -0.6123383626  -0.7220184768  -0.0456068903
O   -2.5008087147   0.2536112441  -1.3681242927
O   -2.6020443634   0.2112294280   1.1424565445
N    2.0851021427   2.2475727536   0.3716130650
N   -0.1269946897   1.5058127178  -0.0043418261
N   -2.8007553443  -1.9083267964  -0.1611655339
N    0.3815553856   3.7381489597   0.0181429245
C    2.0558047956  -1.5341958193   0.4007358235
C    2.3247651959  -2.1291465163  -0.9844158604
C    1.6176723849  -0.1009067179   0.3376249007
C    2.7741359563  -3.5862062553  -0.9514128815
C    2.4892347605   0.9872969442   0.4653469738
C    0.3029214039   0.2766994735   0.0967848105
C    4.1307628706  -3.8009432106  -0.2955020800
C    0.7889632611   2.4649584975   0.1362546044
C    3.9464341240   0.7754958020   0.7300114023
C   -0.9959228825   4.1354405085  -0.1675097530
C   -2.7243113523  -2.7084268346   1.0553088990
C   -2.6264794549  -2.6647378802  -1.3954610520
C   -1.8343821296   4.0760093670   1.0990409495
H    1.2993228116  -2.1380856194   0.9093512341
H    2.9520327655  -1.6085978469   1.0187794136
H    3.0816436799  -1.5268183832  -1.4979819798
H    1.4154445120  -2.0476548286  -1.5864524256
H    2.0176008643  -4.1887518991  -0.4383517553
H    2.8123249606  -3.9620473967  -1.9773899436
H    4.9039068759  -3.2015709609  -0.7817470274
H    4.1271815920  -3.5361452027   0.7629144308
H    4.4390699280  -4.8455214676  -0.3614077022
H    4.4036462475   0.1311776672  -0.0225516032
H    4.1071775094   0.2988913752   1.6989790110
H    4.4728313114   1.7274038062   0.7306629034
H    1.0697833047   4.4464789416   0.2113899295
H   -0.9805031201   5.1529313198  -0.5575683441
H   -1.4476973833   3.5095713387  -0.9380999342
H   -2.9440182272  -2.1103480842   1.9346614085
H   -1.7483806340  -3.1839999122   1.1788643862
H   -3.4827049889  -3.4865207514   0.9900621271
H   -3.3828206344  -3.4473110807  -1.4156356117
H   -2.7817972428  -2.0370007330  -2.2677745272
H   -1.6411862904  -3.1328045497  -1.4600513773
H   -1.8993001221   3.0574734554   1.4813579943
H   -2.8501981974   4.4168598354   0.8922558021
H   -1.4205433993   4.7149625186   1.8805388156
*