! 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   -2.1115943618  -0.8034116993  -1.2318680569
O    4.2592761864   0.0566959060  -0.2129355721
O   -2.0657963869  -2.2123266797  -0.8977315968
O   -2.6831809942  -0.3730349197  -2.4869036120
O    1.4696049744   3.5168632394  -1.2333136867
O   -0.9145657145   1.8943735009  -1.5724477198
O   -2.3731991986  -2.2651131930   2.6439801870
O   -0.6368419165  -1.3499709967   1.5778803183
N    3.1485777134   2.0147169596  -0.6742736908
N    1.1961355598   1.1910712746  -1.0656655329
N   -0.5160431095  -0.3130999117  -1.1789110144
N    2.0079207618   0.1196857398  -0.7578868370
C   -2.9188248008   0.0727066075   0.0819503013
C    3.1524203374   0.6604063682  -0.5369774738
C   -2.7877889675  -0.3383625414   1.4114365631
C    1.8748101652   2.4013471762  -1.0231852124
C   -0.1522359810   1.0025659622  -1.3009166265
C    4.2181199467  -1.3831717064  -0.1221659620
C   -3.7729542419   1.1054634813  -0.2687738121
C    5.6136414752  -1.8760256529   0.1699176536
C    4.2727524952   2.9035222474  -0.4906827218
C   -3.5391727511   0.3119538387   2.3808490698
C   -4.4986833917   1.7572512949   0.7173666233
C   -4.3824898343   1.3596794255   2.0374433557
C   -1.8074932164  -1.3733588662   1.8581842524
C    6.6256060757  -1.5440526378  -0.9159791945
C   -1.5243845653  -3.2628824243   3.2200712882
H    0.1471711421  -0.9879461289  -0.8081834640
H    3.8474596693  -1.7887395375  -1.0671420188
H    3.5230048097  -1.6692117074   0.6702676483
H   -3.8870403932   1.4022045154  -1.3010581660
H    5.9472433651  -1.4912684710   1.1370048164
H    5.5351323508  -2.9599832462   0.2840623824
H    4.6703006290   2.8164009668   0.5181070142
H    5.0575503264   2.6886700295  -1.2128908554
H    3.9313907784   3.9234512640  -0.6415720863
H   -3.4553489914   0.0154647678   3.4176642329
H   -5.1596856526   2.5682071408   0.4445895829
H   -4.9515455240   1.8603432900   2.8089143717
H    7.5928931543  -1.9937310624  -0.6905088553
H    6.3056059216  -1.9251663668  -1.8877499025
H    6.7839281229  -0.4698408870  -1.0157212084
H   -1.0598092126  -3.8783605941   2.4501820710
H   -2.1710416230  -3.8820095725   3.8346896090
H   -0.7521398319  -2.8139200312   3.8441646043
*