! 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    0.3656510316  -0.7311373339   0.4130832611
O   -3.4393445607   0.1542726849   0.2732687279
O   -1.0189872382  -0.7138258626   2.1677683362
O    0.2630923296   1.2801571324  -2.3229520877
N   -0.5086152534   1.7674059976  -0.2342076477
N    1.7830149064   1.8301131663  -0.7379646380
N    3.9644890529   1.5603049419  -0.6304980381
C   -0.3042641913   1.3812275791   1.1647586466
C   -1.2084466018   2.1261471412   2.1371879005
C   -1.8873799005   1.7341220160  -0.7241723596
C   -0.3960386220  -0.1386775135   1.3139315220
C    0.4583071574   1.5867359250  -1.1694441883
C   -1.0403929582   3.6348423190   2.0550993933
C   -2.5174742062   0.3842864402  -0.6919869958
C    0.4190653489  -2.1635599680   0.3796611348
C    1.2663690277  -2.5520411487  -0.8118051077
C   -2.3457748466  -0.7405325980  -1.4308059447
C    1.3481034708  -4.0697143313  -0.9835411748
C    2.2585894368   2.8313477804   0.0808032924
C    2.8633672191   1.1066751822  -1.1458589992
C   -3.2151714285  -1.7252463972  -0.8752263552
C   -3.8492558556  -1.1220590404   0.1569531402
C    3.6019126004   2.6425513417   0.1303503199
C    2.0433125051  -4.7476906637   0.1541911519
C    1.4956205914  -5.6551694000   0.9534027777
H    0.7224898379   1.6257083105   1.4465555694
H   -2.2553806309   1.8497262552   2.0065882592
H   -0.9392393046   1.7938417431   3.1408904196
H   -1.8943556651   2.1286121805  -1.7376047018
H   -2.4794823715   2.4292830684  -0.1284883155
H   -0.0158697335   3.9354538591   2.2821115060
H   -1.2942573899   4.0358562626   1.0728432536
H   -1.6881501861   4.1265886540   2.7811503487
H   -0.5930088574  -2.5669134057   0.2886685762
H    0.8478454134  -2.5332735839   1.3140598231
H    2.2743554379  -2.1425628286  -0.6976349198
H    0.8428170987  -2.1121383785  -1.7183671806
H   -1.6752878621  -0.8556125473  -2.2668787241
H    1.8945683398  -4.2728929607  -1.9092541497
H    0.3457422074  -4.4872220493  -1.1154629625
H    1.6244532148   3.5907244372   0.5054290936
H    2.7687402124   0.2543718680  -1.7999000877
H   -3.3488844040  -2.7435360158  -1.2028660593
H   -4.5925777404  -1.4583205482   0.8619758020
H    4.3291801133   3.2348483660   0.6627158875
H    3.0763476190  -4.4522011100   0.3232551743
H    2.0559549608  -6.1110469395   1.7600766496
H    0.4692886969  -5.9827102614   0.8291737308
*