! 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   -0.3866337557  -1.2518296951   0.0162008266
O   -2.3836702486  -0.0204017463  -1.9595458892
O   -1.2285112235  -1.1946982574   2.0857469617
O    0.0301028803   3.1862181446  -1.4945515375
N   -0.5904509643   1.5186467257  -0.0735975519
N    1.6683863932   1.9069189971  -0.5959158600
N    3.5350607979   0.7466540530  -0.7116886358
C   -0.2806978401   0.8144840998   1.1668408255
C   -0.8090532213   1.5412002430   2.4048990297
C   -2.0083401107   1.7519704055  -0.3525485980
C   -0.7166609496  -0.6486848833   1.1431358302
C    0.3056159488   2.2641027271  -0.7606238921
C   -0.3522222587   2.9896323451   2.4628775689
C   -2.7170550856   0.5182714413  -0.7670271964
C   -0.6311097678  -2.6656761632  -0.0968598496
C    0.4464338611  -3.4928309957   0.5761496026
C   -3.6910768035  -0.2206830013  -0.1832060260
C    1.8382271446  -3.2962303437  -0.0243854486
C    2.6963821680   2.8106607955  -0.4555338349
C    2.2400602558   0.6787405427  -0.7633255409
C   -3.9724247418  -1.2934949536  -1.0823254627
C   -3.1434783007  -1.1194630586  -2.1368055406
C    3.8329974796   2.0694459668  -0.5079408999
C    2.8707647430  -4.1307491032   0.6635774021
C    3.9616187124  -3.6515776975   1.2490319654
H    0.8055206446   0.7772423952   1.2756049070
H   -1.8976144225   1.4814363903   2.4689607312
H   -0.4292513913   1.0101708505   3.2782800582
H   -2.0867850155   2.5122019992  -1.1273385441
H   -2.5049808319   2.1626948942   0.5273837397
H    0.7345781072   3.0721423886   2.3891446855
H   -0.7882396089   3.6027765356   1.6723613841
H   -0.6454491509   3.4397634917   3.4111598047
H   -0.6495426300  -2.8563324858  -1.1695662209
H   -1.6168032867  -2.9065672537   0.3025916625
H    0.1473688479  -4.5396663330   0.4684918112
H    0.4665217999  -3.2919115066   1.6497156800
H   -4.1523141629  -0.0281886007   0.7723931724
H    2.1358727177  -2.2465160160   0.0296729830
H    1.8047323294  -3.5618522091  -1.0869462031
H    2.5247749712   3.8639560335  -0.3122862861
H    1.6526828803  -0.2055278430  -0.9504942274
H   -4.6926316979  -2.0853480584  -0.9555567492
H   -2.9935582337  -1.6699122833  -3.0519378865
H    4.8499398975   2.4150337139  -0.4098045298
H    2.6898873457  -5.2029386649   0.6786464653
H    4.6763759936  -4.3021682572   1.7372108373
H    4.1851449091  -2.5901099366   1.2604620447
*