! 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    0.2102296318  -1.9767979360   0.2125595685
O   -2.3427482680   2.9767477064   0.2144604168
O   -0.9481416050  -2.7229755366  -1.5437627321
O    0.7620415695  -0.0691534961  -1.9276247377
N   -0.6166094905   0.5388429487  -0.2552983904
N    1.2794002409   1.8326701032  -0.8070744035
N    3.1696086808   2.9585657641  -0.7177606461
C   -1.5017560243  -0.5750700200  -0.5827845067
C   -2.4204895978  -0.2852629044  -1.7695981789
C   -0.8754339018   1.2102020371   1.0153771096
C   -0.7131646380  -1.8712162797  -0.7269403290
C    0.4571695814   0.7050265326  -1.0431227025
C   -3.6944751505  -1.1166159150  -1.7542490330
C   -2.1895908123   1.9009564968   1.0191110042
C    1.0956318948  -3.1031154857   0.1560094340
C    2.1667406877  -2.9075792804   1.2056265886
C   -3.3526172981   1.6427548531   1.6641069546
C    3.1831068294  -4.0489180611   1.1582300103
C    0.9362471343   3.1585735974  -0.6467688382
C    2.6416844851   1.7819993417  -0.8597350618
C   -4.2850288882   2.6314725982   1.2243197526
C   -3.6146013552   3.4091330981   0.3453095203
C    2.1165808410   3.8274997722  -0.5955307164
C    4.2831042711  -3.8667800610   2.1539068834
C    4.5742750826  -4.7162256886   3.1314143688
H   -2.1369136474  -0.7178971524   0.2984776358
H   -2.6940498077   0.7707750530  -1.7187202715
H   -1.8859335499  -0.4218213899  -2.7106663187
H   -0.0618028660   1.8937098250   1.2529181731
H   -0.8816730300   0.4598953109   1.8088781975
H   -3.4973811576  -2.1840930557  -1.8398354974
H   -4.2616462785  -0.9519081133  -0.8352462636
H   -4.3393802674  -0.8356883310  -2.5877168707
H    1.5407810350  -3.1689651645  -0.8402187880
H    0.5343873950  -4.0237286341   0.3359751509
H    1.7137811087  -2.8583525302   2.1992570718
H    2.6769555901  -1.9549807623   1.0352140970
H   -3.5272428871   0.8435759455   2.3670606160
H    3.6168038095  -4.0935146583   0.1530836872
H    2.6826553595  -5.0064700541   1.3267221739
H   -0.0818689343   3.5049597817  -0.6242248059
H    3.1760545966   0.8532375254  -0.9845933481
H   -5.3144899067   2.7430296396   1.5236223134
H   -3.8942761286   4.2712112445  -0.2387931097
H    2.2635915378   4.8902879882  -0.4849745142
H    4.8750302882  -2.9607277686   2.0492301801
H    5.3870329469  -4.5279820142   3.8216997508
H    4.0147136842  -5.6333999268   3.2784834107
*