! 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    0.4850940339  -0.8808700273   0.7879398797
O   -3.3052654095   0.0367753507   0.2835116846
O   -1.0961685399  -0.6942704043   2.3552939250
O    0.5865729003   0.9942745898  -2.1394287841
N   -0.3326584634   1.5930951598  -0.1423005259
N    1.9883220530   1.6453300538  -0.4848182613
N    4.1631281113   1.4241606603  -0.2333563246
C   -0.2253537324   1.3042822104   1.2896154956
C   -1.1815555955   2.1258244996   2.1435801699
C   -1.6761403230   1.5339788389  -0.7219626538
C   -0.3643870241  -0.2006847788   1.5378437894
C    0.6979617485   1.3668377002  -0.9934235071
C   -0.9863957943   3.6235903136   1.9740100493
C   -2.3187743547   0.1934210647  -0.6310322437
C    0.5010870960  -2.3131151149   0.9183572576
C    1.5908245035  -2.8605359488   0.0226001440
C   -2.0960645384  -0.9852167811  -1.2633915414
C    1.3445319211  -2.7123442355  -1.4733392916
C    2.4035358176   2.7199562322   0.2718965836
C    3.0996157537   0.9096099569  -0.7693995300
C   -2.9971180813  -1.9285958832  -0.6896265518
C   -3.7029330264  -1.2483840403   0.2431074836
C    3.7449438939   2.5621402904   0.4078867030
C    0.2772017400  -3.5783849229  -2.0688213032
C   -0.3910086619  -4.5628761824  -1.4789068463
H    0.7859922846   1.5527741056   1.6188108668
H   -2.2205693351   1.8530078631   1.9557966752
H   -0.9898301974   1.8589796689   3.1838366334
H   -1.6094340457   1.8505164516  -1.7601240333
H   -2.2982445355   2.2754586651  -0.2204843146
H   -1.6730072097   4.1672864205   2.6233116026
H    0.0254785766   3.9291660278   2.2457169871
H   -1.1728176928   3.9612595697   0.9537942422
H   -0.4824988334  -2.7051557776   0.6523470958
H    0.7030568382  -2.5782020651   1.9585599229
H    1.7220699806  -3.9154524863   0.2777711948
H    2.5371301694  -2.3801940873   0.2846838770
H   -1.3717495831  -1.1629700252  -2.0406008504
H    2.2784794477  -2.9221021658  -2.0062865830
H    1.1180425122  -1.6711275849  -1.7214156222
H    1.7352268865   3.4992186894   0.5971794775
H    3.0552634750   0.0034856059  -1.3530449830
H   -3.0978053469  -2.9718829197  -0.9404045678
H   -4.4909063034  -1.5337727623   0.9212829495
H    4.4335891175   3.2086934491   0.9281596774
H    0.0561594631  -3.3649178405  -3.1112853215
H   -1.1339448296  -5.1321442644  -2.0232367701
H   -0.2344495680  -4.8535054717  -0.4470730267
*