! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -1.8937488870  -1.5687645480   1.4084967355
S   -0.7708481156  -0.2861350354  -1.5861621744
O   -0.4874648274   0.6413245133  -2.6492882721
O   -1.2782561223  -1.6103717171  -1.8736841959
O    0.9514704461   1.5677390031  -0.0763533421
O    1.9727833022  -4.6037956822   0.2804748771
O    4.9378043650  -2.7542713478   3.3340793842
N   -2.2879146811   1.7617459292  -0.4425957816
N   -2.1587609532   2.6376972675  -1.4267814647
N   -2.9199684269   0.8724619079   1.5007408216
N    0.5954488284  -0.5871885728  -0.6877467321
N    2.2303995876  -0.0423156381   0.8653284350
N    2.0810853913  -2.3398802893   0.5527250208
N    3.5885704218  -1.3908616760   2.0965729005
C   -1.8167414795   0.4738242267  -0.4224096193
C   -2.6955527191   3.8063913787  -1.2319695976
C   -2.5637317181   4.8203239753  -2.3264678242
C   -2.9500646725   1.9593592727   0.7387374584
C   -2.0004924639   4.2979458220  -3.6395981258
C   -3.3927265714   4.1432094340  -0.0358042560
C   -3.5296504744   3.2214222031   0.9505373885
C   -2.2345260161  -0.0189678439   0.7986616988
C   -1.8938463981   5.4022602614  -4.6795286205
C    1.2396881764   0.3945285682   0.0164003130
C    2.6451094130  -1.3196923046   1.1766821208
C    2.5068997030  -3.5561806163   0.8789610045
C    4.0018749535  -2.6093981623   2.4152043074
C    3.4935843250  -3.7626428838   1.8271791330
C    0.9487949901  -4.3970855309  -0.6893289980
C    5.4655416712  -1.5959671075   3.9732343128
H   -3.5500105141   5.2647042215  -2.4937404206
H   -1.9403598125   5.6385226286  -1.9485013117
H   -2.6389452182   3.4955339957  -4.0172704760
H   -1.0191460957   3.8498478124  -3.4730089277
H   -3.8142116640   5.1335352179   0.0678835005
H   -4.0567892788   3.4201932954   1.8727084646
H   -1.2180496603   6.1954000322  -4.3534750889
H   -1.5114432030   5.0152542210  -5.6248035955
H   -2.8642063206   5.8599304702  -4.8828847754
H    2.6971246098   0.6954877506   1.3765212946
H    3.8407140302  -4.7497025108   2.0956976510
H    0.6766764700  -5.3869320431  -1.0457056436
H    1.3045813367  -3.8054718635  -1.5336822564
H    0.0664428969  -3.9285494519  -0.2512214105
H    4.6946149979  -1.0468089700   4.5142791180
H    5.9517182566  -0.9271642227   3.2629254887
H    6.2042924056  -1.9635433020   4.6807897208
H    0.8662396832  -1.5640673530  -0.4996770051
*