! 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    1.7790731916  -1.3342696167   1.3457143244
O    1.7580284142  -0.4413752320   2.4797331611
O    2.2539466337  -2.6875736546   1.5076800660
O    1.8238542579   2.8582485018  -0.7868635879
O    0.6693426288   1.5821279915   0.6403979305
O    0.7057599635  -2.6142098406  -1.0535604059
O   -3.0453425395   1.1235961138   2.3358975961
O   -5.4113053477   0.2539454883  -1.5601780636
N    3.7010476540  -1.1720389210  -0.6310731896
N    0.2294404915  -1.3479776920   0.7691475266
N    4.2276671009  -0.3572848889  -1.5334075346
N   -1.3465259979  -1.6867871445  -0.9015988950
N   -2.1735474495  -0.2748371696   0.7516011718
N   -3.3802589100  -0.7290031425  -1.2231966230
C    2.6936036425  -0.5803796454   0.0354141494
C    2.5642853151   0.7046051302  -0.4760162916
C    3.5586588283   0.7726559270  -1.4585698704
C    4.2532539112  -2.5105853398  -0.5170234028
C    1.5845813113   1.7369750681  -0.1302421707
C   -0.0825046135  -1.9358925877  -0.4308088723
C    0.9191495098   3.9583152849  -0.5866826460
C   -2.3390264788  -0.8559728763  -0.4231104190
C    1.3721233648   5.0904891388  -1.4713409492
C   -3.1522593966   0.5240207174   1.1661043477
C   -4.3461710168   0.0742714019  -0.8011789658
C   -4.2933690845   0.7480675437   0.4132742368
C   -1.8944203581   0.8806486855   3.1423506530
C   -5.4829013080  -0.4192691020  -2.8140838796
H    3.8042652479   1.5969688378  -2.1090418057
H   -0.4541504476  -0.6930182131   1.1752973349
H    5.0340288801  -2.5857767757  -1.2661097387
H    3.4929558848  -3.2593288920  -0.7164815681
H    4.6870154345  -2.6730166965   0.4652862989
H    0.9309710017   4.2538156657   0.4643340081
H   -0.0965142813   3.6471427369  -0.8391904644
H    1.3471743378   4.8141172198  -2.5257653322
H    0.7005609666   5.9381153975  -1.3341043703
H    2.3801770250   5.4216293459  -1.2205396191
H   -5.0875503840   1.3985047770   0.7496351342
H   -2.0600537317   1.4359445822   4.0619033527
H   -1.7860898911  -0.1772374940   3.3842449723
H   -0.9854224041   1.2487794992   2.6675901387
H   -5.4761160250  -1.5024760777  -2.6919868449
H   -6.4282298318  -0.1153899678  -3.2560546405
H   -4.6675947604  -0.1278954229  -3.4765540902
H   -1.5473483830  -2.1155057099  -1.7957005648
*