! 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   -0.7375060859  -2.5924086434   0.0548610611
O    2.4292013247   2.7054230671   0.0990714001
O    0.3778325754   3.5871684027  -0.0332341090
N   -0.9612798966  -0.3285857670  -0.0185144389
N    1.1379046512  -1.3366437220   0.1352470414
N   -1.6051515475   1.7641746888  -0.1031662436
N    0.7432347016   1.3014045358   0.0385284655
C    3.4738930648  -1.9385361306   0.3806161002
C    2.0523918395  -2.4574740517   0.2323476945
C   -2.3634593587  -0.3315552802  -0.0963585952
C    4.5026022740  -3.0447041849   0.5865481069
C   -2.7533556985   1.0053677662  -0.1486502217
C   -0.5191068500   0.9807251154  -0.0239904433
C   -0.1744035897  -1.5142424828   0.0594164723
C   -3.3175951414  -1.3378448244  -0.1248973590
C   -4.0762420457   1.3947370597  -0.2297464378
C    4.6369275552  -4.0010865242  -0.5901779186
C   -4.6508348548  -0.9520746823  -0.2061330612
C   -5.0287120711   0.3866902178  -0.2578299487
C    1.1053869743   2.6095397293   0.0282576602
C    2.9863019169   4.0143951806   0.1020273735
H    3.5130356001  -1.2556153203   1.2345770331
H    3.7410583921  -1.3497504293  -0.5031973129
H    1.7925861528  -3.0789327794   1.0938902790
H    1.9613538476  -3.0873452918  -0.6559169345
H    5.4713137892  -2.5771127113   0.7787070799
H    4.2559828222  -3.6080382207   1.4916512898
H    1.4904221160  -0.3803499517   0.1294220569
H   -3.0564240913  -2.3817308743  -0.0861259682
H   -4.3522042048   2.4398239455  -0.2684774120
H    3.7316401339  -4.5874370223  -0.7549593209
H    4.8550891719  -3.4642355904  -1.5159891160
H    5.4497329780  -4.7096918567  -0.4243191356
H   -5.4121216668  -1.7202482006  -0.2297395015
H   -6.0768292159   0.6465707594  -0.3208347591
H    2.6565289391   4.5961290022   0.9637757476
H    4.0635011633   3.8792622120   0.1597912583
H    2.7476012872   4.5606939313  -0.8113645846
H   -1.5374193166   2.7726484404  -0.1224620234
*