! 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   -0.3177287012  -1.6058916492  -0.6141050201
O   -0.7130440072  -0.3217753573   1.2010829540
O    5.2896887242   1.8314070878   0.1317649047
O    3.1507195124   1.8063365398  -0.5538552802
N   -2.2655903088  -0.6021526695  -0.4624521936
N    4.2150368063  -0.0842663634   0.1849925620
C   -3.3302826400   0.2090978370  -0.0565647025
C   -5.6078253918   0.9045848422  -0.5451202227
C   -4.4938043045   0.1280001950  -0.8264052733
C    3.2223962763  -1.0587066763   0.1041968463
C    0.9884263365  -1.8414048710  -0.2389837628
C   -3.2869185469   1.0840938241   1.0252572690
C   -5.5542479994   1.7794767862   0.5398526736
C    1.8939210021  -0.7919015403  -0.2182243377
C   -4.4056529431   1.8582666137   1.3069117489
C   -6.8405021265   0.8172405932  -1.3943770798
C    3.6085893877  -2.3734162950   0.3823048510
C    1.3521935272  -3.1449956592   0.0374151676
C    2.6827648729  -3.3980703961   0.3424233772
C   -1.0766574814  -0.7859743182   0.1499200407
C    4.1251129013   1.2366734489  -0.1179884117
C    5.3670556693   3.2285634779  -0.1368471074
H   -4.5242562930  -0.5564116522  -1.6677432340
H   -2.4091280303   1.1783133722   1.6432669823
H   -6.4107861258   2.3975293899   0.7807467844
H    1.5651311735   0.2068747291  -0.4568778214
H   -4.3679036676   2.5395690230   2.1473940394
H   -2.4019110255  -1.1004273941  -1.3306804596
H    4.6407524113  -2.5919450136   0.6277902930
H    0.6215082649  -3.9420469048   0.0067129373
H   -7.7281678280   0.6326434442  -0.7875678201
H   -7.0123928019   1.7505796412  -1.9339725921
H   -6.7696304416   0.0189164907  -2.1322521962
H    3.0008114919  -4.4095194800   0.5570694877
H    5.1158398591  -0.4059363558   0.5090792162
H    6.3720906007   3.5288674489   0.1472508016
H    4.6463726312   3.7936421487   0.4544571592
H    5.2162645037   3.4447487758  -1.1947720107
*