! 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
Cl   5.3634283710   2.8550729226  -1.5050376859
O   -2.3162516284   0.4356260305   1.9754115361
N   -0.9468717511  -2.6871986631   0.7289819097
N   -1.5445998250  -3.3013102546  -0.2934290121
N    0.5846079306  -3.9682828560  -0.1249144967
C   -1.8357807839  -0.3529804958   0.9029431339
C   -2.7696773560  -0.3426681496  -0.3221681637
C   -0.5595392615   0.2699008122   0.3047328030
C   -2.5442735377   1.0561206407  -0.9194692324
C   -1.1006868891   1.4434080937  -0.5284404296
C   -4.2255338885  -0.7990728205  -0.1592470415
C   -1.6321419241  -1.7245490160   1.5564868423
C    0.5127311613   0.6649975376   1.3171554578
C   -5.0949469691   0.0359506528   0.7782662830
C   -4.8872219025  -0.8814088780  -1.5342558898
C    1.7371293943   1.2155123330   0.6409337354
C    0.3209969195  -3.0975572146   0.8192224578
C    2.6213926614   0.3688190896  -0.0243641252
C    2.0043677165   2.5812382938   0.6271084129
C    3.7358566576   0.8609104539  -0.6847658469
C    3.1137369402   3.0951165332  -0.0294746542
C   -0.5901938958  -4.0552369807  -0.7777575013
C    3.9723978779   2.2269919374  -0.6828851581
H   -2.3235419147  -1.0546369597  -1.0235606719
H   -0.1258373055  -0.4619023465  -0.3864581335
H   -3.2610422707   1.7848845150  -0.5309461431
H   -2.6848121651   1.0476989862  -2.0002149990
H   -0.4750769152   1.6322076122  -1.4002661365
H   -1.0911375499   2.3667366216   0.0573892958
H   -4.1953587162  -1.8194926903   0.2394934199
H   -2.5914142749  -2.1492457639   1.8551404144
H   -1.0411047506  -1.6096792376   2.4664420313
H    0.7979455584  -0.2018492562   1.9212203583
H    0.1114355339   1.4047260896   2.0127125542
H   -2.6699566167   1.2641737442   1.6358424875
H   -5.1427578499   1.0839775906   0.4728282764
H   -6.1196744511  -0.3405967107   0.7672061290
H   -4.7537260383   0.0017633875   1.8109107369
H   -4.2974210241  -1.4797903788  -2.2321336908
H   -5.0208611359   0.1076249627  -1.9786618271
H   -5.8758902245  -1.3395342148  -1.4654709815
H    0.9993934148  -2.7502906402   1.5834735066
H    2.4454724991  -0.7008069931  -0.0302947345
H    1.3381491134   3.2651440005   1.1388587227
H    4.4110640343   0.1849658255  -1.1921657845
H    3.3023426915   4.1603356686  -0.0266641686
H   -0.7485137651  -4.6967503287  -1.6308791534
*