! 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   -4.5766029258   0.4816210054   0.1889004807
O   -1.2704060037  -0.4481464671  -0.7663028269
N   -2.2350494281   1.6344414055  -0.4332694473
N   -2.1617003135   2.6428551743   0.4374323803
N   -2.3980415140   3.4218661639  -1.6464775144
C   -3.7590790972  -1.7073947439   0.6831966474
C   -3.5701576989  -0.4302624511  -0.1681400808
C   -2.1939850320   0.2511881709   0.0074592732
C   -2.6471048679  -2.7297731095   0.4352064295
C   -3.8066271344  -1.3808728055   2.1778663418
C   -5.0900790471  -2.3430004745   0.2688048035
C    0.0586017712  -0.3696364930  -0.4870720359
C   -2.3799031332   2.1117199796  -1.6744469623
C    0.6291106651   0.5257591758   0.4090643030
C    0.8678506375  -1.2712909043  -1.1718942236
C   -2.2633751504   3.6945458028  -0.3330749916
C    2.8296675891  -0.3959141193  -0.0540547164
C    2.0014708101   0.4995580221   0.6166978730
C    2.2324480381  -1.2790438245  -0.9570533229
C    4.2871874395  -0.4082721195   0.1775087886
C    5.1774503830  -0.6245205102  -0.8760192496
C    4.8108641210  -0.2016614729   1.4553601905
C    6.5472256884  -0.6326969974  -0.6590996414
C    6.1805888998  -0.2074761786   1.6719527081
C    7.0553113517  -0.4230023901   0.6156834740
H   -3.6537145016  -0.7162862880  -1.2267241951
H   -1.9125554030   0.2907348560   1.0637527519
H   -1.6825039673  -2.4223880690   0.8409357172
H   -2.9057497896  -3.6692246004   0.9283966007
H   -2.5123210731  -2.9484147492  -0.6256756050
H   -4.6359676204  -0.7215873890   2.4340258998
H   -2.8861914581  -0.9149406837   2.5368632617
H   -3.9336206849  -2.3000873312   2.7532327979
H   -5.9381533940  -1.6850741086   0.4583702499
H   -5.2606658770  -3.2658008580   0.8267285651
H   -5.0965076175  -2.6005427271  -0.7933302664
H   -4.8210984376   1.0107563881  -0.5752567603
H   -2.4573238365   1.4870999099  -2.5509344967
H    0.0440681333   1.2628987797   0.9424363165
H    0.4205076488  -1.9744235960  -1.8631534367
H   -2.2317946844   4.6968685830   0.0647797949
H    2.4270578556   1.2199266418   1.3037974488
H    2.8363724161  -2.0059721028  -1.4855946193
H    4.8002250502  -0.7665722105  -1.8813483983
H    4.1430830223  -0.0554047584   2.2955471904
H    7.2196204883  -0.7941690170  -1.4919431487
H    6.5643029797  -0.0510024226   2.6720028325
H    8.1243158653  -0.4275927950   0.7847364481
*