! 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   -0.4419503201   1.8491483191   1.2779099741
S    5.1936850846  -0.0758540953  -0.2061538951
O   -1.6548187260   2.5992166447   1.0092783481
O    0.3294895065   2.1303275786   2.4679813520
O   -1.8569749741   2.9926979869  -2.3111111517
O    6.6345274336  -0.2792097477  -0.2801161813
O    4.3844491227  -0.3451403559  -1.3860560332
O   -1.9708485002   0.9145024844  -1.4922371769
O    1.1136175961  -0.6390770832   1.6227149874
O   -3.4873598006  -5.3790963649   0.0855075757
O   -5.0559298185  -1.0291357576   0.4830577932
N    4.8484474299   1.4804277786   0.2560229453
N   -0.9437572545   0.2659987997   1.3038914132
N   -0.6146257402  -2.0285783200   1.2064356914
N   -2.0486126752  -3.7023984292   0.6555093373
N   -2.8464418507  -1.4907458887   0.8394374038
C    0.6278861930   1.9810550115  -0.1320201012
C    2.8591110645   2.2515949098  -0.9802939351
C    4.3374786573   2.4010818222  -0.7499743239
C    1.9909452337   2.0661708238   0.0899668131
C    0.0913053207   2.0977781017  -1.4152585586
C    2.3322328167   2.3619213730  -2.2572268267
C    0.9636591302   2.3002374879  -2.4733139885
C   -1.3608315361   1.9270955526  -1.7184038544
C    4.5850356322  -1.0287344717   1.1540516670
C   -0.0690709767  -0.7819763031   1.3980998565
C   -1.8995712822  -2.4114441284   0.8860353514
C   -3.2312593810   2.9455013426  -2.7044184628
C   -3.2724018006  -4.1017356115   0.3410927441
C   -4.0711225381  -1.9060269883   0.5314730687
C   -4.3559751050  -3.2344122087   0.2622678035
C   -2.3893533732  -6.2855782365   0.1384981187
C   -4.7774017992   0.3430305953   0.7516881026
H    4.5312844840   3.3993708873  -0.3554082999
H    4.8726997851   2.3428814379  -1.7007385705
H    2.3875764350   1.9955436827   1.0930389388
H    2.9931417003   2.5010389417  -3.1034547675
H    0.5809253749   2.3898145484  -3.4812835790
H    5.5792315822   1.8729033299   0.8379479440
H   -1.9151802964   0.0535742445   1.0362925355
H    4.8044936702  -2.0768481306   0.9542714825
H    3.5120492095  -0.8863591186   1.2510705793
H    5.0880625719  -0.7217512163   2.0690426400
H   -3.4161261802   2.1389536356  -3.4111157633
H   -3.4366774399   3.8980454400  -3.1818449062
H   -3.8837031701   2.8300126545  -1.8405962242
H   -5.3499542466  -3.5718659919   0.0075824996
H   -2.7991244173  -7.2570231313  -0.1256618260
H   -1.9567296217  -6.3385814342   1.1377178272
H   -1.6105228706  -6.0191947701  -0.5762286427
H   -5.7340316982   0.8548137382   0.6857737406
H   -4.3686188926   0.4870540157   1.7524086073
H   -4.0995966488   0.7645626829   0.0096439844
H    0.0547033688  -2.7854444900   1.2558386721
*