! 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    2.4030679455  -2.5992599297  -1.0421614772
O    1.8417762774  -2.2714872738   1.0909335473
O    2.3975477018   0.6706072163   0.6798488358
O    0.0516747904   2.8947186336   1.0606769248
N    0.8890426168  -1.0577346502  -0.6375076889
N    0.3401253655  -0.0787734465   0.1464347895
C    1.2755761988  -0.8022314589  -2.0147079337
C   -1.0825056810   0.0617267791   0.1099350504
C    1.9702544773  -2.1187483359  -2.3228977772
C   -1.8612862971  -0.7309117247   0.9647855395
C   -1.6611214365   0.9658038130  -0.7849941668
C    1.7207774015  -1.9922979102  -0.0701360245
C    1.1939519569   0.7578269035   0.8146606215
C   -3.2429139784  -0.6005865460   0.9059582442
C   -3.0520263980   1.0635379220  -0.8101433280
C   -1.2480634875  -1.6990714751   1.9292774896
C   -0.8791769379   1.8273556418  -1.7317903110
C   -3.8362227635   0.2891617218   0.0230687325
C    0.5494681064   1.7795004861   1.7454600995
C    1.0520993384   3.7465104277   0.5488218154
H    1.9490413379   0.0548168132  -2.0913158883
H    0.4117902462  -0.6403159406  -2.6564193676
H    1.2861901733  -2.8483389314  -2.7582188200
H    2.8379059359  -2.0080957870  -2.9681789623
H   -3.8609063189  -1.1996211785   1.5633104762
H   -3.5191452220   1.7604649909  -1.4957200110
H   -1.9851579112  -2.0163676081   2.6653443350
H   -0.8889300686  -2.5959426253   1.4233170079
H   -0.4005925059  -1.2774746251   2.4672003416
H   -1.1656341187   2.8731230581  -1.6211304428
H    0.1976386552   1.7717121901  -1.6015783963
H   -1.0959142390   1.5488798143  -2.7646852332
H   -4.9143780471   0.3803649697  -0.0090207762
H    1.3134708832   2.0626060038   2.4793048794
H   -0.2846999712   1.3360861014   2.2922801945
H    1.6361551890   3.2905687677  -0.2574905325
H    1.7492425983   4.0697047563   1.3303399875
H    0.5550108268   4.6279599409   0.1459044029
*