! 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   -0.7590875845  -2.7836728234  -0.3789342222
O    2.6244103395   2.2986272642   0.1496579835
O    0.6264231947   3.2677496885   0.4390922152
N   -0.9137836819  -0.5165565733  -0.2769675012
N    1.1304735664  -1.5582017120  -0.6665245772
N   -1.4732782683   1.5605703043   0.1427746096
N    0.8555921638   1.0242748561  -0.0817907905
C    2.8437359769  -2.8241537393   0.5904359791
C    2.0715698226  -2.6570839528  -0.7139556776
C   -2.3138350446  -0.4748035774  -0.2019433033
C    3.5811758766  -1.5715263607   1.0604741085
C   -2.6520745767   0.8509254913   0.0625507412
C   -0.4189426367   0.7560198967  -0.0647726985
C   -0.1677241284  -1.7232635593  -0.4378996282
C   -3.3038490317  -1.4324208262  -0.3601393922
C   -3.9614295265   1.2728060015   0.1913155242
C    4.5700496272  -1.0082017988   0.0489752305
C   -4.6230733488  -1.0132445795  -0.2333104591
C   -4.9507398988   0.3117882942   0.0403074319
C    1.2951379722   2.2789969633   0.1891189074
C    3.2616959279   3.5410242785   0.4187723203
H    3.5592969049  -3.6396533139   0.4479100269
H    2.1541786724  -3.1521262556   1.3733853186
H    1.5400919457  -3.5756834813  -0.9555851371
H    2.7565494979  -2.4704907187  -1.5427969708
H    2.8611434621  -0.7943305834   1.3330865311
H    4.1128083033  -1.8163457777   1.9834251152
H    1.4888157530  -0.6056290944  -0.5994241898
H   -3.0778194067  -2.4636083733  -0.5735628554
H   -4.2009467518   2.3071450885   0.3978871689
H    5.1235927635  -0.1688318417   0.4716807859
H    5.2990996027  -1.7610221001  -0.2594131786
H    4.0795666810  -0.6389619237  -0.8535613230
H   -5.4131841274  -1.7425195946  -0.3521544232
H   -5.9895472464   0.5984293700   0.1339830298
H    4.3295542428   3.3514595226   0.3423065933
H    2.9862285973   4.3068368713  -0.3075871403
H    3.0386888169   3.9039380485   1.4230573787
H   -1.3730137821   2.5495672414   0.3241763630
*