! 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    0.1632124225  -1.5347964343   0.6823298983
O   -2.7577941403  -0.3507794879   0.0932850842
O    0.1433572737  -0.4881718855  -1.2871232330
O   -0.5694511828   2.7266021206  -2.1885743403
N   -0.4813243052   1.8821555973  -0.0740288748
N    1.4736521079   2.4359613209  -1.2492300882
N    3.5041611944   2.3580972214  -2.0919125967
C    0.1941772146   0.8450749097   0.7039339601
C   -0.2669476908   0.7786793022   2.1568767681
C   -1.9444385795   1.9325897872  -0.0034501836
C    0.1397571090  -0.4665293527  -0.0820598089
C    0.0579015812   2.3450995464  -1.2291512849
C   -0.0664898011   2.0955318709   2.8904923886
C   -2.6300181175   0.7794080381  -0.6435246949
C    0.1691362375  -2.8223060908   0.0413716083
C    0.1275227067  -3.8817922470   1.1168057530
C   -3.1367848937   0.5744862152  -1.8826909989
C    1.3649194165  -3.9004244112   2.0151085716
C    2.3099975293   2.9735443617  -0.2954624072
C    2.2512652458   2.0948173556  -2.3126179886
C   -3.6036131208  -0.7741169156  -1.9098762040
C   -3.3416676258  -1.2853850351  -0.6848616444
C    3.5530115560   2.9153205414  -0.8406061352
C    1.2962474058  -4.9965769961   3.0290664752
C    2.1346242817  -6.0236468879   3.0989395712
H    1.2606147214   1.0820189117   0.7446148213
H   -1.3026235226   0.4459650935   2.2389848561
H    0.3312623044   0.0127382403   2.6498887517
H   -2.2763339458   2.8529227873  -0.4771591360
H   -2.2330222287   2.0125945085   1.0441547931
H   -0.6627845720   2.9089442772   2.4756070955
H   -0.3488056757   1.9890669701   3.9379090873
H    0.9794247575   2.4068150731   2.8670480361
H    1.0681819922  -2.9203391349  -0.5720762318
H   -0.6986894197  -2.9063231407  -0.6166866342
H    0.0344221818  -4.8440853472   0.6073319261
H   -0.7793418808  -3.7629068215   1.7168633068
H   -3.1616349825   1.2928543779  -2.6860575608
H    1.4556478191  -2.9411807641   2.5333859366
H    2.2628056038  -4.0152426370   1.4015668638
H    1.9510423968   3.3742927864   0.6377749030
H    1.8394433087   1.6413839651  -3.2005370627
H   -4.0723577107  -1.2912458827  -2.7318313539
H   -3.5276442775  -2.2468595255  -0.2325380635
H    4.4789182667   3.2535259875  -0.4023378917
H    0.4822292399  -4.9332714922   3.7471920578
H    2.0261613109  -6.7934492559   3.8526864348
H    2.9607175549  -6.1369165957   2.4053644149
*