! 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    1.4997612849   1.6092736158   1.4166445075
O    1.2854151873   2.9491028481   0.9176061393
O    1.7034467537   1.3830124125   2.8272431658
O    4.1434599375  -1.5255721330   0.7643061016
O    0.8027487891  -1.2787888543   1.5170600695
O   -5.7886813293  -1.0884655086  -0.0917498922
O   -3.4538511077   2.9115837376  -0.3986610637
N    2.7789599743   0.9159812207   0.6671822528
N    2.8025774291  -2.9695030515  -0.3266897606
N    0.1526435067   0.7992257523   0.8702042671
N   -1.3218220145  -0.9911726961   0.8056707081
N   -3.5494711450  -1.0457310752   0.3468090918
N   -2.3706001101   0.9892499683   0.1880734252
C    2.7900671440   0.6242066488  -0.7122486951
C    3.0504123166  -0.6838543669  -1.1443676399
C    3.3559957049  -1.7614550044  -0.1528420914
C    2.5730206820   1.6311619524  -1.6465280287
C    3.1494548429  -0.9359016968  -2.5100073899
C    2.6371112250   1.3492308820  -3.0015052337
C    2.9420482144   0.0694384067  -3.4392239093
C    3.1851932989  -4.0342673087   0.5787774430
C    1.6010105007  -3.2270499736  -1.0944213168
C   -0.0582681398  -0.5333538287   1.1021037156
C   -2.4586119021  -0.3078591924   0.4284948043
C   -4.6601521118  -0.4103554181  -0.0000683377
C   -3.4916636413   1.6150664351  -0.1570600093
C   -4.7020011114   0.9528539691  -0.2715655286
C   -5.7808607542  -2.4826964616   0.2018209741
C   -2.2141499330   3.6035264357  -0.2711487345
H    3.2598647351   0.2334970403   1.2494083028
H    2.3850098071   2.6446386431  -1.3225102989
H    3.3980794572  -1.9325557773  -2.8521396406
H    2.4729616803   2.1448590334  -3.7160756147
H    3.0245249435  -0.1448404065  -4.4962441624
H   -0.6495814658   1.3532663831   0.5379548356
H    2.6448912517  -3.9696803289   1.5264606495
H    4.2522141734  -4.0128553373   0.7844283003
H    2.9504335502  -4.9906279424   0.1146648625
H    0.8322356382  -3.6412705807  -0.4397115843
H    1.1996091627  -2.3223475889  -1.5387025160
H    1.7899883429  -3.9478273094  -1.8915255410
H   -5.6146397285   1.4603890208  -0.5483641531
H   -6.8082613579  -2.8141541347   0.0751155780
H   -5.4648380854  -2.6777239252   1.2268075275
H   -5.1384039576  -3.0359326345  -0.4834460583
H   -1.8265478830   3.5543912207   0.7471621035
H   -2.4309777610   4.6408386279  -0.5120333649
H   -1.4680741759   3.2291693066  -0.9731521849
H   -1.4569204982  -1.9792247782   0.9757942456
*