! 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   5.3963307861   2.9524382561  -1.4077645498
O   -2.2038148879   0.4916940628   1.9867569933
N   -1.0208422893  -2.7090855012   0.5557119718
N   -1.8052647362  -3.3647428604  -0.3010820908
N    0.3240483085  -3.9991179521  -0.5605433311
C   -1.7966979406  -0.3302595089   0.9118659741
C   -2.7820110711  -0.2425784097  -0.2775539964
C   -0.5171274045   0.2985424743   0.3350505843
C   -2.3898739607   1.0684558572  -1.0006330043
C   -1.0322248635   1.5088505387  -0.4376835536
C   -4.2880998451  -0.2915016870   0.0276068167
C   -1.5408689738  -1.7390517009   1.4902497326
C    0.5757974222   0.6243180173   1.3543080977
C   -5.0714933846  -0.2685463365  -1.2845520094
C   -4.7397106303  -1.5006032597   0.8456072453
C    1.7933200403   1.2067168583   0.6928398695
C    0.2454205702  -3.1013339814   0.3913362850
C    2.6805803974   0.3920689934  -0.0070182216
C    2.0502076091   2.5738638116   0.7288355658
C    3.7882936832   0.9163796177  -0.6540780115
C    3.1526117596   3.1200714621   0.0870239848
C   -0.9589297341  -4.1228121925  -0.9509448403
C    4.0142014840   2.2832364091  -0.6023094101
H   -2.5596697433  -1.0845871398  -0.9398653319
H   -0.1110867254  -0.4121402927  -0.3952370639
H   -3.1415759443   1.8435766838  -0.8387859041
H   -2.3395477938   0.9100224003  -2.0780878440
H   -0.3374775814   1.8215115269  -1.2171490751
H   -1.1515835187   2.3599391861   0.2367807478
H   -4.5538120325   0.6180529965   0.5814193155
H   -2.4438356643  -2.1572148118   1.9301879020
H   -0.8156113579  -1.6568245258   2.3005522603
H    0.8674711152  -0.2750622931   1.9049248389
H    0.1904254662   1.3277545916   2.0945026752
H   -3.0798948197   0.2238227263   2.2830068042
H   -4.8628738915  -1.1620890248  -1.8783333034
H   -6.1460979780  -0.2448100919  -1.0952514121
H   -4.8346299508   0.5990147581  -1.9012649700
H   -4.3732986342  -2.4333165918   0.4148449892
H   -5.8291265875  -1.5539915019   0.8714146957
H   -4.4159570093  -1.4663772857   1.8870024614
H    1.0605392148  -2.7217701156   0.9883000731
H    2.5135788659  -0.6779532498  -0.0505018942
H    1.3807232291   3.2326221984   1.2686308563
H    4.4665190694   0.2649113817  -1.1886715498
H    3.3340065782   4.1857538865   0.1280410547
H   -1.2791967985  -4.7945829833  -1.7321844227
*