! 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    2.2069323366   1.5507425650   0.2405009490
O    2.3659435943   0.8638836280  -1.2125639754
O    0.5518449586  -1.0394721213  -1.4845860885
O    3.3131411950   1.1635122425   1.0683154730
O    1.9212953423   2.9219684145  -0.0788768589
O   -2.9562806815   2.9997407871  -0.0071411066
O   -5.2284794399  -0.7170917045   1.5946803674
O    1.5421373011  -1.0667757367   1.6361335759
N    0.8011086877   0.9487104959   0.8435277657
N   -0.6744679202  -0.6609240242   1.6141831067
N   -1.7995626052   1.2013764899   0.7950453076
N   -2.9478667823  -0.6858309930   1.6184826087
C    2.7969827436  -0.4523318521  -1.3219668519
C    1.8302791893  -1.4452789050  -1.5074705958
C    4.1458801374  -0.7385364384  -1.3101593583
C    2.2656283252  -2.7558449649  -1.6742083077
C    4.5675840607  -2.0498912463  -1.4806208934
C    3.6236574798  -3.0476861774  -1.6576992485
C   -0.4932431242  -1.9716695423  -1.7451768693
C    0.6368666335  -0.3124294738   1.3769735427
C   -1.8540269756  -0.0070338689   1.3302769427
C   -0.6334435286  -2.3101328427  -3.2130351297
C   -2.9598171915   1.7933479209   0.5247989913
C   -4.0975537621  -0.0874058493   1.3401329567
C   -4.1758402112   1.1837769896   0.7819377040
C   -1.7085088510   3.6298643865  -0.2877643000
C   -5.1767511194  -2.0344987899   2.1353687423
H    4.8639982786   0.0604811726  -1.1797182781
H    1.5611241879  -3.5635307708  -1.8161762592
H    5.6232411599  -2.2830441547  -1.4755431253
H    3.9385936428  -4.0741866770  -1.7913414897
H   -1.3994903940  -1.4743269665  -1.4024517306
H   -0.3715319355  -2.8691981320  -1.1317911693
H   -0.0690449831   1.4591470874   0.6120304361
H   -0.7872541395  -1.5769677099   2.0287927390
H    0.2354646028  -2.8274983447  -3.6196026044
H   -1.4960790397  -2.9647710426  -3.3440898713
H   -0.8045588033  -1.4112017994  -3.8058928154
H   -5.1189657378   1.6605586144   0.5583420532
H   -1.9578646899   4.6051114524  -0.6971748258
H   -1.1133342390   3.7694919331   0.6152212746
H   -1.1358455488   3.0743094275  -1.0314635262
H   -6.2121808687  -2.3415391666   2.2573153817
H   -4.6748819428  -2.7275239413   1.4596488074
H   -4.6797604864  -2.0552372714   3.1051819771
*