! 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   -2.3061269033   1.0406632963  -0.5363060741
O    4.1934025217   0.7645423154  -0.0560950604
O   -2.8414586709   1.3614869889  -1.8395561321
O   -2.4221844956   1.9884618404   0.5551843724
O    1.8266618804  -2.0829405490  -2.7114030260
O   -0.7764362950  -0.9076567085  -2.1862908148
O   -0.9232632745  -0.0694088823   2.0677565615
O   -2.6770723948   0.1090338082   3.4437436468
N    3.3235156100  -0.8252022467  -1.4602082139
N    1.2452731182  -0.2695410265  -1.3390143097
N   -0.6608255296   0.7951848870  -0.6820104244
N    1.9235558005   0.6065918659  -0.5153295710
C   -2.9988172418  -0.5105103211  -0.0212927252
C    3.1502150556   0.2383175746  -0.6283083622
C   -2.9542945064  -0.9140561413   1.3156961518
C    2.0892530142  -1.1880949353  -1.9481753224
C   -0.1280779085  -0.1871572094  -1.4717113345
C    3.9946059175   1.9434271498   0.7505461319
C   -3.7170422114  -1.2321577046  -0.9621121814
C    5.3531038374   2.4797272425   1.1316931149
C    4.5751082061  -1.4716911253  -1.7811958717
C   -3.6530207557  -2.0534071670   1.6885805267
C   -4.3857818894  -2.3837312715  -0.5758062202
C   -4.3561781054  -2.7908261586   0.7467425160
C   -2.1928027491  -0.2110479108   2.3910354926
C    6.2005504571   2.9078400291  -0.0569813739
C   -0.0713753166   0.6065394079   2.9953793444
H   -0.0593464574   1.3278515356  -0.0608920349
H    3.4125913823   1.6741797128   1.6349967901
H    3.4271333296   2.6799189550   0.1761254190
H   -3.7694761717  -0.9022390695  -1.9892833448
H    5.1722401147   3.3356574385   1.7863275285
H    5.8852042940   1.7405356647   1.7359142242
H    5.2478321788  -0.7826834894  -2.2878900272
H    5.0522205918  -1.8529427192  -0.8810012376
H    4.3695352319  -2.3070895259  -2.4442100585
H   -3.6375670665  -2.3764669498   2.7210986381
H   -4.9385590047  -2.9505193493  -1.3121615354
H   -4.8850285315  -3.6826815617   1.0542360024
H    7.1305672483   3.3668055285   0.2793736682
H    6.4683480320   2.0652479742  -0.6952488106
H    5.6786367347   3.6411796507  -0.6749408377
H   -0.4209945767   1.6196141973   3.1922120306
H    0.9066654614   0.6459567039   2.5232262343
H    0.0055187324   0.0571060986   3.9330619693
*