! 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   -2.0146174320  -0.8086445525   1.0254102097
O   -0.8182700909   1.7018409826   0.1889319376
O   -1.5366097024  -0.2377401076   2.2687763589
O   -2.8969846858  -1.9567281478   1.0725313109
O   -2.1395311161   3.4657990519   2.0465373779
O   -1.6607635058  -1.9883722105  -1.6566308892
O    5.0745584568  -1.8813699321  -2.3973353541
O    3.4618831591  -0.4721444863   1.5481126875
N   -0.6177737210  -1.2300647950   0.2117747304
N    0.5915688815  -1.9048620284  -1.6602215347
N    2.0268913095  -1.1533406521   0.0027396894
N    2.8240434315  -1.9160140137  -2.0767224304
N    4.3395265060  -1.1786773578  -0.4285119290
C   -2.7637927603   0.4217460552   0.0131123594
C   -2.0870804314   1.6207233102  -0.2332798680
C   -4.0423530542   0.1943115390  -0.4823318423
C   -2.7329731907   2.6026072485  -0.9804315309
C   -0.2875963516   2.9364910440   0.6630531917
C   -4.6732885148   1.1799366941  -1.2166276084
C   -4.0116345752   2.3784121552  -1.4586470917
C   -0.7571800386   3.2276574190   2.0658454100
C   -0.6418493341  -1.7229747839  -1.0599688155
C    1.8535386947  -1.6422937731  -1.2114392384
C   -2.7710188688   3.2280464890   3.2786091448
C    4.0372388015  -1.6605676206  -1.6293399617
C    3.2985273932  -0.9460151473   0.3392734834
C    4.8632865051  -2.3896440625  -3.7145094971
C    4.7887824220  -0.2301154625   2.0168563424
H   -4.5443842998  -0.7435628566  -0.2910667303
H   -2.2402343530   3.5384070249  -1.2052218357
H    0.2849869894  -0.9595942286   0.6196416404
H   -0.5153701410   3.7627249632  -0.0150427322
H    0.7945641659   2.8081356307   0.6652105710
H   -5.6692430656   1.0131075977  -1.6024168693
H   -4.4962654102   3.1522614081  -2.0395450709
H   -0.5033402426   2.3801740331   2.7144242965
H   -0.2028657379   4.0995126028   2.4431639244
H    0.5393547071  -2.2788446657  -2.5992949116
H   -2.6660188014   2.1846276782   3.5990457152
H   -2.3867649648   3.8722261322   4.0800892045
H   -3.8330480492   3.4413393389   3.1548896821
H    4.3847740025  -3.3683365613  -3.6933605709
H    5.8532231498  -2.4826193565  -4.1526400840
H    4.2648892796  -1.7057332042  -4.3156992345
H    5.3787712898  -1.1459577281   2.0349013931
H    4.6753132364   0.1456989745   3.0298907341
H    5.2974612325   0.5168958174   1.4083640334
*