! 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  -1.9967607253   5.0062488606   0.7129918988
N   -0.2816412689  -2.8896823325  -0.7524276296
N    0.7673306911  -3.2509788223  -1.4975018088
N   -0.1034748611  -5.0304727039  -0.4559954084
N   -0.4983904877  -1.8998353169   2.6768337607
C   -0.0220489001  -0.6926563762   0.4047351140
C    1.5192441454  -0.6559029873   0.2384808507
C   -0.7248875688  -1.5208734503  -0.6945582410
C    2.0035241084  -0.0260757469  -1.0590445746
C   -0.5783142199   0.7275151711   0.4716462604
C    3.5243722620   0.0804840614  -1.0885321623
C   -0.3010832378  -1.3568751255   1.6824996667
C   -0.3291423275   1.5012428715   1.6032719211
C   -1.2753797621   1.3058038360  -0.5825815912
C    4.0446110144   0.6506475142  -2.3985695224
C   -0.7610395797   2.8132581589   1.6872780072
C   -1.7145094030   2.6209382081  -0.5142792573
C   -0.7919487782  -3.9624915050  -0.1385964381
C   -1.4530930899   3.3660793995   0.6209087368
C    0.8360212113  -4.5398296420  -1.2885137959
H    1.9113216795  -1.6720686912   0.3210436418
H    1.9292818980  -0.1041135810   1.0883801349
H   -0.5412361853  -1.0827893356  -1.6724229843
H   -1.8014142038  -1.5184928653  -0.5280997642
H    1.5726883661   0.9714273324  -1.1855434821
H    1.6731932559  -0.6231331170  -1.9127117986
H    3.9623874158  -0.9081975095  -0.9212650878
H    3.8601685037   0.7074471341  -0.2570785213
H    0.2106926576   1.0877088679   2.4467999103
H   -1.4951690150   0.7557386672  -1.4864493751
H    3.7693929747   0.0181551800  -3.2450089760
H    5.1325231406   0.7333806457  -2.3919979775
H    3.6415608168   1.6476786786  -2.5885684137
H   -0.5572904927   3.3931030718   2.5770425130
H   -2.2540555887   3.0502197638  -1.3473902338
H   -1.6521547811  -3.9159808104   0.5112798844
H    1.5902206183  -5.1518553009  -1.7586916912
*