! 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   -0.8150519627  -2.7852627098  -0.2674515672
O    2.5794468424   2.2897087835   0.4860516367
O    0.5936827713   3.2976805719   0.2655973007
N   -0.9536333911  -0.5382739025   0.0428356534
N    1.0630376662  -1.6643433489   0.3417966248
N   -1.4893366867   1.5867592823   0.0244486552
N    0.8178352568   0.9937756131   0.3077507837
C    3.0026037746  -2.6157875155  -0.8545614002
C    1.9877185697  -2.7769014268   0.2707571665
C   -2.3450465622  -0.4653518308  -0.1270255839
C    3.8639567029  -1.3574833467  -0.7687708209
C   -2.6672719657   0.8903475276  -0.1344876250
C   -0.4502700649   0.7450905951   0.1387506507
C   -0.2218689853  -1.7635662789   0.0198113145
C   -3.3416791436  -1.4215164691  -0.2511681129
C   -3.9638006283   1.3472411884  -0.2725937877
C    4.6936573438  -1.2584004262   0.5036786859
C   -4.6483682178  -0.9677801274  -0.3890264743
C   -4.9586839747   0.3892083546  -0.4027834776
C    1.2574544003   2.2773676307   0.3458013197
C    3.2153580553   3.5611351689   0.5276969517
H    2.4751234868  -2.6320233594  -1.8123401321
H    3.6496996041  -3.4981697431  -0.8427728146
H    2.4938090285  -2.8641384493   1.2345629220
H    1.4248457991  -3.6979212198   0.1341501208
H    4.5321514464  -1.3434569915  -1.6334975314
H    3.2405595690  -0.4632603359  -0.8675054797
H    1.4266678726  -0.7249869720   0.4999868623
H   -3.1307969320  -2.4774629307  -0.2429790420
H   -4.1893230432   2.4051074514  -0.2759541752
H    4.0752215315  -1.1600930484   1.3979224339
H    5.3249053467  -2.1397230091   0.6374847340
H    5.3491460121  -0.3869056414   0.4756358377
H   -5.4424490502  -1.6955875425  -0.4888815900
H   -5.9879090804   0.7028555975  -0.5140505830
H    2.8824041020   4.1562674847   1.3790441883
H    4.2784698186   3.3592971075   0.6332972548
H    3.0534569014   4.1276197156  -0.3903661620
H   -1.3761017193   2.5903548407   0.0624122853
*