! 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    3.4669834887  -0.0162430762   0.5689447065
O    1.3721122165   1.9834455226   0.3709533137
O    3.9064926528   1.1272573936  -1.2952314080
N    0.8042448614  -0.1207825764  -0.1525554636
C    1.8587119000  -0.1164822748  -1.1689471100
C   -0.1467490927  -1.1852541710  -0.1139970359
C   -1.1496937473  -1.2215759368  -1.0917238197
C   -0.0541535486  -2.1706006359   0.8720612045
C    0.6376128966   1.0226526189   0.5568538974
C   -0.4885723901   1.0935637065   1.5688743790
C    2.1395505663  -1.5092755665  -1.7223160874
C    3.1691395672   0.4406466999  -0.6338782784
C   -2.0668129344  -2.2646936086  -1.0628212008
C   -1.0005158804  -3.1937715806   0.8736402056
C   -1.7882665495   1.4770011986   0.9056874718
C   -1.2510375670  -0.1685726802  -2.1525364683
C    0.9959129992  -2.1495080304   1.9421125729
C   -1.9962238273  -3.2446181184  -0.0853325882
C   -2.8647318231   0.5972046496   0.8876855999
C   -1.9187687078   2.7133530367   0.2753685700
C   -4.0463230506   0.9383612564   0.2445233687
C   -3.0992389754   3.0565618052  -0.3669831750
C   -4.1657588816   2.1671085168  -0.3885655908
C    4.6898675281   0.4243385086   1.1550075789
H    1.5746237582   0.5395565161  -1.9968065255
H   -0.2018018922   1.8519601305   2.2989006511
H   -0.6101030935   0.1559812138   2.1097885047
H    2.9621767298  -1.4529445673  -2.4354598724
H    2.4169312513  -2.2155141511  -0.9401807432
H    1.2820986079  -1.9119958921  -2.2584290528
H   -2.8507926001  -2.3022266498  -1.8091684830
H   -0.9454288332  -3.9630142713   1.6347185539
H   -1.1520792265   0.8397796619  -1.7504962830
H   -0.4825926717  -0.2891589940  -2.9203545561
H   -2.2141172756  -0.2239506793  -2.6578099941
H    1.3304652806  -3.1611975449   2.1733425625
H    1.8685243198  -1.5621295842   1.6702104744
H    0.5990677382  -1.7311492267   2.8710807051
H   -2.7199082928  -4.0497005769  -0.0728237806
H   -2.7781080927  -0.3672995340   1.3737000126
H   -1.0921344610   3.4139897501   0.2842166685
H   -4.8733105917   0.2396889992   0.2360799512
H   -3.1859083528   4.0204218698  -0.8523398099
H   -5.0863462569   2.4330661966  -0.8922971274
H    5.5535129637   0.0984767109   0.5751555088
H    4.7293891522  -0.0307841569   2.1408004819
H    4.7124028084   1.5091041897   1.2609925891
*