! 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    1.8119382066   1.6062164237  -0.2336304564
O    1.6842140477   1.1297831178  -1.7746956082
O    1.0879579506  -1.4495274967  -1.4104926338
O    2.6047862645   0.6548164955   0.5005390561
O    2.1570468074   2.9994855500  -0.2685248587
O   -0.8087110394  -1.7436030195   3.0747233756
O   -5.2801798580  -0.7150480007   2.3543639879
O   -0.7067500399   2.9833016728  -1.0370125093
N    0.2698233056   1.4078976263   0.2909168060
N   -2.0279297852   1.6876866793   0.2557284022
N   -1.3891976430  -0.0387192498   1.6729041387
N   -3.6548005786   0.4956441321   1.3082474276
C    2.5513383552   0.1592553418  -2.2555502741
C    2.2075857176  -1.1865572841  -2.0984709459
C    3.6876051192   0.5512417509  -2.9313787857
C    3.0435797516  -2.1406363720  -2.6730878078
C    4.5145712440  -0.4100607590  -3.4964510453
C    4.1841718891  -1.7483119187  -3.3630647541
C    0.5957359596  -2.7884199154  -1.4247150226
C   -0.8050360672   2.0951935006  -0.2239678517
C   -2.3609656260   0.6674103519   1.1202494340
C   -0.7267535751  -2.8293931793  -0.7033722766
C   -1.7482620611  -1.0153026307   2.5007428513
C   -4.0010240504  -0.4848949719   2.1304701011
C   -3.0744480741  -1.2975359044   2.7766344114
C    0.5601872973  -1.4104880797   2.8521430643
C   -6.2518112063   0.0896057123   1.6904091600
H    3.9112225394   1.6057678334  -3.0329296624
H    2.8220358947  -3.1955532628  -2.5897922349
H    5.4022493685  -0.1103110488  -4.0359885995
H    4.8166902270  -2.5087437837  -3.8017568590
H    1.3107023579  -3.4593567385  -0.9385145812
H    0.4715036384  -3.1234706616  -2.4594110909
H    0.0607000032   0.6113880786   0.9169498921
H   -2.8142031249   2.1955849577  -0.1286565670
H   -1.1407580234  -3.8345000900  -0.7863218642
H   -0.6178943404  -2.6122740280   0.3577692145
H   -1.4466490399  -2.1337194570  -1.1346189410
H   -3.3689369182  -2.0912035012   3.4475687212
H    0.7890160224  -0.3998864249   3.1923143864
H    1.1341323730  -2.1195310605   3.4425371005
H    0.8452473706  -1.5211249657   1.8043096464
H   -6.1792688312  -0.0026531198   0.6066109807
H   -7.2169699154  -0.2881083995   2.0175216464
H   -6.1644779744   1.1400494312   1.9682922817
*