! 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   -4.5658470411   0.4751342056  -0.3812629626
O   -1.2507533643  -0.7047174865  -0.5916319569
N   -2.1243436139   1.4460053859  -0.5945906604
N   -2.2644494867   2.5397766285   0.1557797923
N   -2.1196204255   3.0839024154  -2.0092611322
C   -3.9717099257  -1.5672699438   0.8398143985
C   -3.5861832404  -0.5162173111  -0.2294897337
C   -2.1948207820   0.1281957388   0.0039052599
C   -5.2328252609  -2.2874901185   0.3550247154
C   -2.8632421354  -2.6054617995   1.0275569285
C   -4.2628220430  -0.9060769053   2.1903756280
C    0.0745005986  -0.5500352339  -0.3211987437
C   -2.0515752120   1.7805933305  -1.8855797510
C    0.6115086238   0.4443681110   0.4865489672
C    0.9172532041  -1.4767956321  -0.9276822707
C   -2.2520458269   3.4987695534  -0.7341408888
C    2.8501179861  -0.4001586502   0.0573355553
C    1.9868854030   0.5063642206   0.6662220158
C    2.2833547110  -1.3982788069  -0.7394550351
C    4.3121990809  -0.2980526739   0.2310134332
C    5.1766910499  -0.5668926522  -0.8321474525
C    4.8663604843   0.0816798047   1.4550415880
C    6.5504226713  -0.4574598123  -0.6771369683
C    6.2399453702   0.1938171191   1.6093971206
C    7.0885336088  -0.0747842550   0.5439273202
H   -3.5303832060  -1.0222618809  -1.1999411006
H   -1.9996859607   0.2794643597   1.0710282906
H   -6.0663788161  -1.6009765199   0.2014057580
H   -5.0549113444  -2.8110449388  -0.5874390019
H   -5.5521122662  -3.0325819210   1.0861590013
H   -1.9657382390  -2.1937483021   1.4925970183
H   -2.5711821667  -3.0721125483   0.0853797499
H   -3.2184037744  -3.3995506076   1.6872621727
H   -5.1227651699  -0.2328361556   2.1591703464
H   -3.4116092251  -0.3443162255   2.5820516275
H   -4.5018238488  -1.6685107183   2.9338158184
H   -4.7444517061   0.8972761119   0.4662689259
H   -1.9413884772   1.0649188980  -2.6850737518
H   -0.0016176114   1.1938647858   0.9683326032
H    0.4961990539  -2.2614289140  -1.5439968938
H   -2.3376727758   4.5372057341  -0.4541029684
H    2.3853484631   1.3076017073   1.2758413618
H    2.9145023952  -2.1413413527  -1.2105738878
H    4.7741631829  -0.8418715034  -1.7993474629
H    4.2209798463   0.2744371550   2.3032629398
H    7.2014508369  -0.6620982882  -1.5174726182
H    6.6482320140   0.4865192596   2.5682771231
H    8.1604841231   0.0140754326   0.6639082779
*