! 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
O    1.9956060499   1.8155174639   0.0586479706
O   -1.6003334736  -1.1513496826  -1.1027404921
O    0.3074819123   0.6382627396   1.8602347507
O    4.0765022034  -2.2291929345   0.3927628919
O   -5.7217554301  -2.7004305245  -0.1501110653
O    5.7005665801   1.5157854221   2.6076636699
O   -4.9776261446   1.8659773587  -0.5745677873
O   -0.0448608868  -1.4461405187   1.1544567406
N    3.0012221889  -0.2249660361   0.1966709158
N   -3.6283458047  -1.9269553648  -0.6328085688
N    3.8163203850   1.6800311148   1.3268799742
N   -3.2512408129   0.3957130512  -0.8315493767
C    0.1608082521   0.3119505385  -0.4448307471
C    1.0782751082   1.2985194649  -0.8201419088
C   -0.7349664628  -0.1347166805  -1.4130015092
C    1.0814058163   1.8300089670  -2.0946803528
C   -0.7510583672   0.3946262287  -2.6918487130
C    0.1570137372   1.3815631146  -3.0257180109
C    0.1363048028  -0.2793841880   0.9212128748
C    2.9776578893   1.0380421580   0.5453555513
C   -2.8864020024  -0.8631821824  -0.8457189466
C    3.9956881042  -0.9474443143   0.7000757824
C   -4.9075208500  -1.6852174392  -0.3806830653
C    4.8080715845   0.9470711545   1.8165317476
C   -4.5372499658   0.6198102557  -0.5888352009
C    4.9594098335  -0.4061511633   1.5372174476
C   -5.4430360175  -0.4027783296  -0.3493428152
C    3.0845260309  -2.7910231957  -0.4647075791
C   -5.1914253123  -4.0219515390  -0.1662975112
C    5.5694220354   2.9016714300   2.9082752268
C   -4.0501109706   2.9177277375  -0.8304743014
H    1.8084832128   2.5872196103  -2.3561678387
H   -1.4652796613   0.0327569870  -3.4191656196
H    0.1553325530   1.7998365955  -4.0229015638
H    5.7704367587  -0.9925498349   1.9437306989
H   -6.4884960901  -0.2174733377  -0.1504102812
H    0.3169786497   0.2181397938   2.7347388014
H    3.3526216983  -3.8387637189  -0.5745014900
H    2.0873800425  -2.7167366467  -0.0316097487
H    3.0834415739  -2.3159963014  -1.4459954631
H   -6.0295697015  -4.6768748313   0.0575100290
H   -4.7836228198  -4.2832049147  -1.1429724436
H   -4.4191262768  -4.1577853794   0.5910546688
H    4.6367918462   3.1167216498   3.4304286066
H    6.4065147562   3.1400561777   3.5597013336
H    5.6278412582   3.5182868711   2.0109731228
H   -3.2526365308   2.9436013235  -0.0879254950
H   -3.6077498157   2.8335759663  -1.8233166450
H   -4.6264594829   3.8375249828  -0.7712253664
*