! 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   -2.6007932701  -1.2853770546  -1.3702636134
O   -0.8647146541   0.8771223581  -0.8565187168
N   -2.9897147797   1.4951102633  -0.4045709487
N   -3.6985304793   1.2804837934  -1.5190078703
N   -4.3300857240   3.1909610400  -0.5485799487
C   -3.4167410290  -1.3402196886   0.9633940690
C   -2.3373903595  -0.8851025679  -0.0529936060
C   -1.9420486183   0.6033702823   0.0111302099
C   -4.8221886380  -0.8222967533   0.6531185946
C   -3.4477689746  -2.8720052107   0.9185754604
C   -3.0178433391  -0.9064536488   2.3761036480
C    0.3966599127   0.5189731001  -0.5149639090
C   -3.3734451451   2.6463922256   0.1581044168
C    0.7800247959   0.0385844381   0.7322992610
C    1.3575161065   0.6802196126  -1.5109917310
C   -4.4917552938   2.3178544055  -1.5640751596
C    3.0840142496  -0.1312919925  -0.0179986283
C    2.1105019579  -0.2810934672   0.9650351142
C    2.6781146434   0.3626571287  -1.2604647405
C    4.4919076585  -0.4906270002   0.2397452282
C    5.5353888140   0.2911658204  -0.2598110636
C    4.8126310281  -1.6259221244   0.9870112720
C    6.8577871227  -0.0525758636  -0.0208620770
C    6.1347619156  -1.9689155212   1.2272730073
C    7.1634544984  -1.1842170111   0.7235064667
H   -1.4277100647  -1.4245812538   0.2391131307
H   -1.6955627573   0.8871368760   1.0365228895
H   -5.5426688792  -1.2996872757   1.3210065985
H   -4.9292428821   0.2522420247   0.8046626001
H   -5.1367242651  -1.0549569182  -0.3656058460
H   -2.4669388429  -3.3016030156   1.1349778650
H   -3.7665401323  -3.2473193372  -0.0543302595
H   -4.1442776932  -3.2616554439   1.6632739143
H   -1.9950558537  -1.2030219476   2.6261112017
H   -3.6727009307  -1.3755237915   3.1132036813
H   -3.1022019647   0.1716808842   2.5303014573
H   -3.2455596640  -0.6785042282  -1.7618696536
H   -2.9363062156   3.0339601076   1.0655241896
H    0.0757597543  -0.0899694541   1.5432434678
H    1.0588367420   1.0473667741  -2.4851552112
H   -5.2139062134   2.4515656434  -2.3544923168
H    2.3865391410  -0.6393101298   1.9490148308
H    3.4002045467   0.4772825309  -2.0595072390
H    5.3142606303   1.1895521001  -0.8235332133
H    4.0218877177  -2.2617482464   1.3665918952
H    7.6519097691   0.5707076457  -0.4118997504
H    6.3612923834  -2.8579118550   1.8021269571
H    8.1953726611  -1.4528054667   0.9093033255
*