! 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    2.5673101203  -2.5846355592   0.0935472068
O    2.4803444259  -0.8520573198  -1.3087062122
O    2.1522645519   0.9278896264   1.1835922027
O    0.0120024210   2.7082878606  -0.8038142831
N    0.8674241195  -1.2103881792   0.3135180569
N    0.3053935106   0.0362104808   0.2425207280
C    0.8218711717  -1.9999886938   1.5326469504
C   -1.1035011050   0.0808740798   0.0042017211
C    1.7294892154  -3.1470000827   1.1156925470
C   -1.9735562835   0.1970960471   1.0946959791
C   -1.5804728822  -0.0290642797  -1.3065515250
C    2.0138555179  -1.4729825077  -0.3910528278
C    1.0532578416   1.0925181778   0.6965529761
C   -3.3440645687   0.2142024471   0.8449060964
C   -2.9558408359  -0.0157588137  -1.5085528746
C   -1.5224847122   0.3046352382   2.5239385405
C   -0.6794779939  -0.1673759943  -2.4945376904
C   -3.8333291581   0.1065878706  -0.4435819660
C    0.4435889027   2.4759434769   0.5036486019
C    1.0756349126   2.8659813860  -1.7167723054
H   -0.1876391883  -2.3407465420   1.7570812387
H    1.2156131161  -1.4456403538   2.3875359661
H    2.3589993635  -3.5131505798   1.9227777352
H    1.1676636078  -3.9789234025   0.6888599997
H   -4.0309644255   0.3095296083   1.6773394821
H   -3.3420881382  -0.0931265980  -2.5177667567
H   -0.4461254733   0.3676524004   2.6598151817
H   -1.9568246240   1.1869414530   2.9961015042
H   -1.8657299633  -0.5580718093   3.0973584324
H    0.3608178254   0.0459707921  -2.2742463210
H   -0.7258878517  -1.1826563056  -2.8943846915
H   -0.9984142679   0.5030727685  -3.2928765279
H   -4.9011248924   0.1214518289  -0.6201947745
H    1.2016426569   3.2014561731   0.8234162129
H   -0.4172968280   2.5997642838   1.1658090324
H    0.6424677255   3.0754486066  -2.6939664496
H    1.6993906028   1.9694866743  -1.8057703261
H    1.7264217569   3.7038406837  -1.4403224942
*