! 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   -1.0809929065  -0.2265022497   2.8373997629
O    0.0605179312   0.3084044296   3.5840665179
O   -0.6682371823  -1.7670646680   2.2980552475
O   -0.0454078785  -0.9853972673  -1.4820416852
O   -3.1589131807   0.2026719336   0.8329670066
O    0.2788520872   3.0860567796  -4.2395773935
O    2.6331475485   2.2482732553  -0.3225839072
N   -1.3930973713  -2.5477533245  -0.5626584579
N   -0.9976139668   0.6061011347   1.3895561953
N    1.5425212809  -2.1382710513   2.6975148223
N   -1.8843656494   1.4051085805  -0.5972267748
N   -0.8125595568   2.2663701460  -2.4107693908
N    0.3836519774   1.8794949351  -0.4182847891
C    0.5891041793  -1.9825406948   1.8063416720
C    0.7871719613  -2.0499964853   0.4267332072
C   -0.2670138763  -1.8202780101  -0.6130115987
C    2.0937415534  -2.2507947271  -0.0049258244
C    3.1062127610  -2.4179192182   0.9229608204
C    2.7768650828  -2.3611402562   2.2668511368
C   -1.5836223473  -3.7346626474   0.2421101308
C   -2.4663972295  -2.2743727847  -1.4952196487
C   -2.0842702917   0.6979071087   0.5642340890
C   -0.7124871099   1.8698323050  -1.1562512434
C    0.3087343361   2.6792928498  -2.9829441181
C    1.5047196628   2.2676556040  -1.0110367763
C    1.5355145820   2.6952485315  -2.3277550343
C   -0.9575263830   3.0449999571  -4.9455176105
C    2.6160746925   1.7454486524   1.0098036216
H    2.3108790648  -2.2887419292  -1.0642522259
H   -0.1241478992   1.0665181979   1.0886131605
H    3.5351377410  -2.4975066349   3.0282789550
H   -0.6586880692  -4.0671007117   0.7045910278
H   -2.3335108884  -3.5790898079   1.0183640364
H   -1.9266335661  -4.5477154262  -0.4005722890
H   -2.3879007410  -1.2711714832  -1.9022946132
H   -3.4233348497  -2.3641225016  -0.9802388889
H   -2.4573592015  -2.9844379415  -2.3264369747
H   -2.6922390674   1.4462376597  -1.2050140928
H    2.4462439000   3.0160067278  -2.8117954608
H   -0.7354798497   3.4065894870  -5.9462066821
H   -1.7063810593   3.6924628312  -4.4887345718
H   -1.3520562400   2.0308097529  -5.0098829437
H    1.9676364069   2.3329122063   1.6606268485
H    3.6387194218   1.8242203473   1.3691421378
H    2.3172928018   0.6952947136   1.0395210589
H    4.1273918866  -2.5895405788   0.6139936149
*