! 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    2.1069439795   1.0671570379   0.3890312527
O    2.9411341553  -0.1991576725  -0.1665349322
O    1.0535409156  -1.1937136902  -1.7661327966
O    2.8424502592   1.5120252759   1.5378978702
O    1.7867480485   1.9469759727  -0.7047516569
O   -3.1505338708   1.8603828056  -0.6715425716
O   -5.2565419818  -0.3654909390   2.8145455742
O    1.4907631967  -0.9855048973   2.4492973342
N    0.6721375110   0.4168338532   0.8566757308
N   -0.7476031190  -0.7417055194   2.2746840801
N   -1.9362675091   0.5740537760   0.7729614170
N   -2.9991793282  -0.5590541417   2.5459394297
C    3.1883136334  -0.3078073213  -1.5280504891
C    2.2100590301  -0.8666947758  -2.3538478972
C    4.4144535302   0.0906053336  -2.0159979034
C    2.5120948743  -1.0384365726  -3.7015327437
C    4.7055227801  -0.0842714941  -3.3623905900
C    3.7514806710  -0.6472258336  -4.1936797725
C    0.0687241726  -1.8815729519  -2.5298528721
C    0.5471625963  -0.4704430491   1.8968183024
C   -1.9422367126  -0.2092324659   1.8391279780
C   -1.0697644364  -2.2416196558  -1.6110649377
C   -3.1073367131   1.0707773702   0.3848259951
C   -4.1607172870  -0.0599965418   2.1468433724
C   -4.2873449223   0.7844011405   1.0489486278
C   -1.9394066840   2.1736059406  -1.3537096388
C   -5.1571256248  -1.2202205210   3.9504387889
H    5.1436125648   0.5192200994  -1.3401164117
H    1.7908819890  -1.4703349817  -4.3814524649
H    5.6673427533   0.2196767749  -3.7514524546
H    3.9645618285  -0.7893870840  -5.2449417306
H    0.5014399513  -2.7856895904  -2.9700043908
H   -0.2852583053  -1.2461503937  -3.3480898438
H   -0.1910528527   0.7358306640   0.3915143824
H   -0.8245800314  -1.3786282700   3.0570970630
H   -1.8243475693  -2.7905925045  -2.1742131113
H   -0.7365751553  -2.8763579501  -0.7894652974
H   -1.5474179102  -1.3546774641  -1.1955465124
H   -5.2391471294   1.1888428086   0.7368462019
H   -2.2269050753   2.8104320831  -2.1858899244
H   -1.2472528727   2.7230454746  -0.7144734000
H   -1.4522017627   1.2809998016  -1.7499082713
H   -4.7865475200  -2.2091572075   3.6799571186
H   -4.5154067037  -0.7947360256   4.7221315487
H   -6.1688389326  -1.3113093424   4.3370973058
*