! 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    1.2337749977  -2.2369384780  -0.0058449992
O   -2.8267234551   2.1957283658  -0.7666960033
O    1.5616389978  -0.4855733846   1.3419274367
O    1.6871401014   0.5375319437  -1.5249827853
N   -0.1426684376   0.9736739692  -0.2858209318
N    1.0464971510   2.7063751197  -1.3579999742
N    2.1536148485   4.5551057434  -1.8103655327
C   -0.3449206633  -0.4606709983  -0.1057367971
C   -0.9345236362  -1.1418563871  -1.3430063468
C   -0.8671403322   1.8473698124   0.6315570832
C    0.9354451893  -1.0512737222   0.4814402655
C    0.8910324376   1.3312643115  -1.0669927433
C   -1.7161258793  -2.4058633390  -1.0158600895
C   -2.3350973218   1.7798460803   0.4218272642
C    2.4206864915  -2.8971119886   0.4654393783
C    2.2298274253  -3.5971238296   1.7949859798
C   -3.3476617539   1.3440531895   1.2088494934
C    1.1218314539  -4.6507130348   1.7883207035
C    0.1068735979   3.6385947696  -1.7454831716
C    2.2635630608   3.3182158102  -1.4351645233
C   -4.5468523589   1.5097637489   0.4505422757
C   -4.1656451957   2.0268916186  -0.7384493271
C    0.8146880476   4.7638022739  -2.0192912231
C    1.0366440602  -5.3655931801   3.0988430618
C    1.2686801307  -6.6602821603   3.2772434651
H   -1.0862808250  -0.5554632522   0.6953291696
H   -1.6188950833  -0.4254565142  -1.8028119531
H   -0.1627812115  -1.3489680127  -2.0843519085
H   -0.4982631887   2.8684374862   0.5463212255
H   -0.6540221918   1.5346900313   1.6560204192
H   -2.5285204275  -2.1973312985  -0.3164786891
H   -2.1650836810  -2.8165522362  -1.9206088978
H   -1.0939015905  -3.1861092973  -0.5797799544
H    3.2460353066  -2.1848366228   0.5164203188
H    2.6525890455  -3.6205233112  -0.3161646858
H    2.0566257331  -2.8681441093   2.5898925830
H    3.1843055460  -4.0790694819   2.0252793204
H   -3.2523165907   0.9499577098   2.2081167222
H    1.2960959590  -5.3686357858   0.9819701497
H    0.1600730256  -4.1699140454   1.5831042817
H   -0.9427954581   3.4190236014  -1.8293495926
H    3.1781389498   2.8058570335  -1.1819288278
H   -5.5534913471   1.2716133861   0.7531207309
H   -4.7079323590   2.3174736768  -1.6237634519
H    0.4323126461   5.7119754962  -2.3628556352
H    0.7767201542  -4.7543915539   3.9596802875
H    1.2010782588  -7.1190371380   4.2554592298
H    1.5344077940  -7.3131730390   2.4535016930
*