! 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   -0.5480024167  -2.5302631865  -0.2785192104
O    2.4007191329   2.8991960200  -0.0621212439
O    0.3106075939   3.6755909806   0.1110211182
N   -0.8566001069  -0.2810574290  -0.2011301183
N    1.2743635879  -1.1899070372  -0.4562654083
N   -1.5865089107   1.7737810991   0.0210885273
N    0.7787467853   1.4205944729  -0.1347549886
C    3.1703284526  -2.1916115079   0.7447720453
C    2.2817927877  -2.2293655864  -0.4928953005
C   -2.2584676180  -0.3453108837  -0.1356290799
C    4.3336001432  -3.1763666776   0.6832617070
C   -2.7028036506   0.9681978325   0.0040381575
C   -0.4690103081   1.0425593697  -0.1034028822
C   -0.0233554167  -1.4337338328  -0.3114413614
C   -3.1738119376  -1.3860436135  -0.1927531025
C   -4.0404262746   1.3004759091   0.0962963398
C    3.9121937220  -4.6391510149   0.6741719722
C   -4.5217934320  -1.0580889656  -0.1015165009
C   -4.9530797709   0.2576382524   0.0419049195
C    1.0819012170   2.7387288597  -0.0170011000
C    2.8965888158   4.2278003242   0.0498649319
H    2.5616809300  -2.3891218019   1.6323814842
H    3.5685781768  -1.1790735649   0.8597321012
H    1.7872579225  -3.1931224318  -0.5966434767
H    2.8900591519  -2.0859283091  -1.3898134459
H    4.9440103563  -2.9638667583  -0.1999921459
H    4.9808792983  -2.9973789503   1.5453292961
H    1.5755337440  -0.2168169562  -0.4216724953
H   -2.8740735742  -2.4141214375  -0.3032732486
H   -4.3559475956   2.3291958743   0.2056303060
H    4.7820530093  -5.2960974608   0.7197743941
H    3.2798455517  -4.8739886159   1.5329167145
H    3.3572973005  -4.9070752398  -0.2261384297
H   -5.2522736388  -1.8547648566  -0.1437719412
H   -6.0110863958   0.4715345441   0.1111162678
H    2.5481018501   4.8620851792  -0.7661713671
H    2.6221061177   4.6851995516   1.0012787058
H    3.9792868904   4.1471291793  -0.0036754219
H   -1.5604974946   2.7804756326   0.1099964224
*