! 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   -0.0691214086  -1.0342443326   0.4260182575
O   -3.7622519730   0.4415997002  -0.0400325120
O   -1.7412734548  -0.9099760482   1.9049165965
O    0.2772852560   1.2394374710  -2.1855413575
N   -0.5778404270   1.6402330347  -0.1125207496
N    1.7364021265   1.4212516510  -0.4684780848
N    3.8678634621   0.8891033762  -0.3272924019
C   -0.5463263624   1.1041541312   1.2520460178
C   -1.4110524121   1.8886859816   2.2280268026
C   -1.9016745224   1.8568438351  -0.6976499625
C   -0.8887907668  -0.3881299302   1.2358241993
C    0.4262312141   1.4079473847  -0.9967247599
C   -1.0090501385   3.3510198859   2.3265268425
C   -2.7038169444   0.6123172131  -0.8662241421
C   -0.2380057132  -2.4495965090   0.2588546685
C    0.9373080190  -2.9676192744  -0.5372692654
C   -2.5879117212  -0.4643808395  -1.6837874110
C    2.2685821413  -2.8727005218   0.2104330044
C    2.2829566356   2.2523268715   0.4861363387
C    2.7486163562   0.6336160498  -0.9316145771
C   -3.6413833147  -1.3563314001  -1.3264776021
C   -4.3168269470  -0.7518874146  -0.3216186834
C    3.5936276770   1.9055587609   0.5519727567
C    3.4155445416  -3.3423339421  -0.6255226771
C    4.1760025587  -4.3959540154  -0.3540843381
H    0.4795711977   1.1578214841   1.6217683498
H   -2.4708220937   1.7980391764   1.9859512590
H   -1.2918926736   1.4201336080   3.2058441935
H   -1.7694187568   2.3560038750  -1.6548305507
H   -2.4453065604   2.5595047078  -0.0670863218
H   -1.6388288533   3.8676083203   3.0506534526
H    0.0235844953   3.4592537016   2.6628751580
H   -1.1064502298   3.8811210469   1.3779904159
H   -1.1777195977  -2.6357579432  -0.2658598465
H   -0.2917509613  -2.9369313563   1.2352498734
H    0.9918163510  -2.4429650233  -1.4961600635
H    0.7294752017  -4.0138493370  -0.7744931096
H   -1.8374589028  -0.6086036127  -2.4439999558
H    2.2115494348  -3.4595508160   1.1314282293
H    2.4498534972  -1.8357617233   0.5097072602
H    1.7199747589   3.0241097029   0.9824317468
H    2.5914988668  -0.1107406212  -1.6963519248
H   -3.8633958589  -2.3171908310  -1.7619253433
H   -5.1802814168  -1.0354628010   0.2587695991
H    4.3577169247   2.3381079899   1.1784128576
H    3.6182350741  -2.7667319713  -1.5257411454
H    4.9925488257  -4.6871502714  -1.0028803496
H    4.0171583558  -5.0049426417   0.5292855038
*