! 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   -0.0379218695  -1.0480468633   0.6227129782
O   -3.6881172421   0.3611416227   0.0036274512
O   -1.7029757700  -0.8449315858   2.0987990285
O    0.3913740338   1.0397456211  -2.0933027751
N   -0.5148881700   1.5753799594  -0.0730271994
N    1.8088142569   1.3510383450  -0.3604818291
N    3.9456106927   0.8645576571  -0.1502399199
C   -0.5156941658   1.1316166959   1.3252009013
C   -1.4060018879   1.9756083824   2.2257163362
C   -1.8238997941   1.7470866627  -0.7050451806
C   -0.8538921429  -0.3595492957   1.3983476062
C    0.5109997730   1.2898252989  -0.9155116082
C   -1.0139376650   3.4440805875   2.2357032965
C   -2.6198216307   0.4923806568  -0.8174764106
C   -0.2295165813  -2.4648740224   0.4928711602
C    0.8200778192  -2.9744946905  -0.4673301682
C   -2.4935083585  -0.6235257562  -1.5790439280
C    2.2319089317  -2.9132490286   0.0977279116
C    2.3241586216   2.2456185013   0.5534855482
C    2.8425464477   0.5553393076  -0.7593279579
C   -3.5511929132  -1.4978973438  -1.1910406000
C   -4.2386405444  -0.8451029499  -0.2253751498
C    3.6384885087   1.9257435745   0.6632545661
C    3.3259971750  -3.2503611405  -0.8643723321
C    3.1884018126  -3.5814286230  -2.1437869730
H    0.5007625125   1.2148338461   1.7156068214
H   -2.4595129925   1.8624183309   1.9658673045
H   -1.3074936770   1.5754667810   3.2357943261
H   -1.6670884900   2.1835783223  -1.6888178703
H   -2.3863264592   2.4874929108  -0.1366851977
H    0.0091979488   3.5819082785   2.5901275307
H   -1.0901419194   3.9099919882   1.2522019855
H   -1.6650837292   4.0027223349   2.9081606730
H   -1.2340448340  -2.6569386011   0.1103022014
H   -0.1418238536  -2.9425739978   1.4721208618
H    0.7474407049  -2.4100145431  -1.4016509045
H    0.5652544198  -4.0081127415  -0.7147710808
H   -1.7346514513  -0.8035197426  -2.3230576445
H    2.3083909620  -3.5877791784   0.9580921105
H    2.4398666624  -1.9190444759   0.5068666844
H    1.7398260819   3.0351784561   0.9940502423
H    2.7139318037  -0.2384067924  -1.4794152561
H   -3.7673291953  -2.4796585215  -1.5804174209
H   -5.1086982889  -1.0999993464   0.3583466821
H    4.3828346393   2.4072436726   1.2776896985
H    4.3283076455  -3.2064493694  -0.4476524513
H    4.0534216880  -3.8043483191  -2.7556813463
H    2.2259324159  -3.6491318847  -2.6364225295
*