! 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    1.9221242129   2.1038418049   0.5562364237
O   -2.0894173402   1.1561121883  -1.9305295534
O   -1.9902169009   1.8028902297   0.7522259709
O    3.3499935168  -2.1495261586  -0.2004251933
O   -1.4485579763  -2.8176636458   0.2346193637
O    3.8801532169  -0.1357074657   3.9586439371
O   -5.6936037889  -1.3480271075  -0.9307622879
O   -0.2259489744   0.7479061635   1.6174246948
N    2.6534838618  -0.0065402067   0.1406843421
N   -1.7085237116  -0.8410719409  -0.8875345695
N    2.9148297437   1.0259317610   2.2449871364
N   -3.8689724477  -0.0792921758  -1.4555669823
C   -0.1038658102   1.6105093832  -0.6039510482
C    1.2312759958   2.0108277037  -0.6281201111
C   -0.7733127906   1.5173641606  -1.8278518874
C    1.8648156178   2.3738646790  -1.8007408775
C   -0.1427241365   1.8461025052  -3.0141781161
C    1.1670866603   2.2967112778  -2.9930578411
C   -0.7572673395   1.3192409515   0.6997683768
C    2.5194860651   0.9788990835   0.9936823249
C   -2.5607146063   0.0183996201  -1.3914162167
C    3.2109141572  -1.1124120513   0.6118506661
C   -2.2409446245  -1.9219870635  -0.3264064581
C    3.4699071843  -0.0879407389   2.7026429736
C   -4.3844386736  -1.1723897826  -0.9090452049
C    3.6423488082  -1.2285205493   1.9240668902
C   -3.6082848344  -2.1513760553  -0.3006360374
C    3.0528951634  -1.9679493718  -1.5839779057
C   -0.0360041669  -2.6453045660   0.1413795645
C    3.6630152945   0.9959665176   4.7955372544
C   -6.5094521057  -0.3589204791  -1.5508101556
H    2.8939810875   2.7049125345  -1.7774755112
H   -0.6829962282   1.7605444210  -3.9474856653
H    1.6526848284   2.5704223504  -3.9196964003
H    4.0879803506  -2.1322465882   2.3130709204
H   -4.0395761742  -3.0297378777   0.1563481216
H   -2.3959537218   1.5851133069   1.6066002912
H    2.0544525098  -1.5648008066  -1.7469723516
H    3.7769731218  -1.3030691200  -2.0572448529
H    3.1255606978  -2.9550770423  -2.0336871970
H    0.3019037204  -2.7914877254  -0.8849796070
H    0.2757402834  -1.6639402266   0.4943297018
H    0.3962521466  -3.4168222978   0.7731266025
H    2.6029361915   1.2344532304   4.8852340280
H    4.0497648548   0.7156446447   5.7721482502
H    4.1983956269   1.8753208682   4.4369608726
H   -6.4016217549   0.6142990819  -1.0722691815
H   -6.2884930718  -0.2618142733  -2.6138176345
H   -7.5325274841  -0.7055647463  -1.4290432325
*