! 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   -0.7863839128  -2.7573740412   0.2421647740
O    2.5531962885   2.4055888461   0.4235455180
O    0.5789956799   3.3480863384  -0.0461786907
N   -0.9489874262  -0.4904478570   0.2342028755
N    1.0470094018  -1.5459574994   0.8091170039
N   -1.4836669851   1.6034203031  -0.1285525526
N    0.8069487808   1.0785858141   0.3521308350
C    2.9111618486  -2.7511092941  -0.2836191753
C    1.9750486864  -2.6529572171   0.9146645462
C   -2.3299438586  -0.4548451575  -0.0143328052
C    3.8215101207  -1.5398243536  -0.4508834292
C   -2.6516295712   0.8818284702  -0.2409645044
C   -0.4511403429   0.7965691081   0.1611706453
C   -0.2151079948  -1.6995491737   0.4227896440
C   -3.3190720157  -1.4263318716  -0.0419583019
C   -3.9392970365   1.3030372445  -0.5115227581
C    4.7510913347  -1.6667424192  -1.6478684182
C   -4.6170878135  -1.0082638010  -0.3118739013
C   -4.9262483255   0.3287409573  -0.5460805765
C    1.2401301859   2.3579643332   0.2195137851
C    3.1811270109   3.6773308579   0.3145939330
H    2.3210843440  -2.9059140202  -1.1924505887
H    3.5231960524  -3.6492153698  -0.1563411495
H    2.5557288582  -2.5142402747   1.8292741980
H    1.4138340411  -3.5775501888   1.0358457776
H    3.2242953469  -0.6291960654  -0.5606553917
H    4.4138276231  -1.4070548313   0.4601500499
H    1.4075600497  -0.5937341891   0.8457411590
H   -3.1094461509  -2.4674991892   0.1362808576
H   -4.1637739603   2.3466496099  -0.6859930816
H    5.4042565127  -0.7975454763  -1.7383521904
H    5.3888817361  -2.5493624813  -1.5672229213
H    4.1889397991  -1.7520779902  -2.5800150072
H   -5.4052710499  -1.7486595760  -0.3400502413
H   -5.9484119838   0.6141307839  -0.7554491574
H    2.7987369761   4.3850963522   1.0511867769
H    4.2373388541   3.5053862081   0.5067399642
H    3.0686135599   4.1025416691  -0.6835677658
H   -1.3724947319   2.6020746545  -0.2365874242
*