! 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   -0.1069126256  -2.1867298672  -0.8277447334
O   -2.2322402229   2.3063633146   1.4008277100
O   -0.9363403290  -2.0545222004  -2.8966279952
O    1.0635574700   0.3442518511  -1.8374846570
N   -0.6174212414   0.3721156198  -0.3295836445
N    1.4364691709   1.4515853843   0.1029067663
N    3.3281515192   2.1893537122   0.9567908777
C   -1.4655027460  -0.3242954151  -1.2936469074
C   -1.9664744903   0.5537007590  -2.4366745331
C   -0.9945943275   0.2344608243   1.0792237187
C   -0.7966368913  -1.6019851856  -1.7902450531
C    0.6215430603   0.6840144501  -0.7600088367
C   -2.7163649496   1.7848469163  -1.9542429527
C   -2.2463023119   0.9554351499   1.4138096330
C    0.6535046571  -3.3609688274  -1.1413377342
C    1.5373947245  -3.6751825464   0.0443183466
C   -3.4874522450   0.5145280078   1.7318183195
C    2.5047702097  -2.5458617078   0.4035822614
C    1.1133470350   2.5407973441   0.8859304652
C    2.7927218643   1.3040776325   0.1756327421
C   -4.2916241496   1.6785291607   1.9241919973
C   -3.4749551382   2.7333999351   1.7048735786
C    2.2929916021   2.9736440154   1.3978288774
C    3.4352603108  -2.9333502264   1.5069786057
C    4.7590446251  -2.9675058540   1.4149911028
H   -2.3488115281  -0.6524219680  -0.7346315086
H   -1.1442069823   0.8462008884  -3.0905013549
H   -2.6375567536  -0.0569970742  -3.0425639258
H   -0.1727709532   0.5523397641   1.7188911327
H   -1.1494476085  -0.8243754117   1.2969300519
H   -3.1257825664   2.3290957530  -2.8058752050
H   -3.5532335573   1.5210089612  -1.3041928655
H   -2.0723883090   2.4757689208  -1.4107449418
H    1.2560232395  -3.1824460807  -2.0351154588
H   -0.0242769845  -4.1918020816  -1.3503767645
H    2.1025524029  -4.5745458128  -0.2134189989
H    0.9231461774  -3.9346516717   0.9113352174
H   -3.7942311103  -0.5160527950   1.8176118153
H    1.9303400331  -1.6723180024   0.7271494600
H    3.0738667383  -2.2462312850  -0.4814227033
H    0.1128283451   2.9238083894   0.9811681068
H    3.3148865638   0.5223794144  -0.3535018880
H   -5.3360030172   1.7194914372   2.1875869681
H   -3.6265647356   3.8005549477   1.7341059728
H    2.4549997878   3.8139061981   2.0543937372
H    2.9665152658  -3.2086556776   2.4487109823
H    5.3763775414  -3.2618155978   2.2546442473
H    5.2780340058  -2.7052615169   0.4996471009
*