! 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    2.9617536238   2.0231026976   1.3077082830
O    1.0890639765   0.2170816093   1.0482098433
N    2.2526631661  -1.1403155563  -0.4302415010
N    2.0410532486  -1.4758285264  -1.7065225825
N    2.6302505581  -3.2732361432  -0.5111807954
C    4.4924318788   1.1436607077  -0.2859025815
C    3.3314324916   0.8224098119   0.6830394684
C    2.0634520212   0.2157907756   0.0399999643
C    4.0684724341   2.1410098540  -1.3654419930
C    5.6260113454   1.7581108719   0.5446018789
C    5.0443420521  -0.1169475183  -0.9559064910
C   -0.2346486831   0.1926464573   0.7397844486
C    2.6008003436  -2.2243747405   0.2724472768
C   -0.7506991894  -0.0082726357  -0.5342601185
C   -1.1027088983   0.3833231421   1.8113578795
C    2.2845394249  -2.7603418657  -1.7098671011
C   -3.0129347354   0.1834800710   0.3351534301
C   -2.1265516009  -0.0067573974  -0.7210496736
C   -2.4689028777   0.3772777116   1.6074532331
C   -4.4734394657   0.1695058569   0.1215757098
C   -5.3285288663  -0.3993772401   1.0676974799
C   -5.0358035184   0.7178700012  -1.0329131775
C   -6.7002496845  -0.4220226383   0.8650039993
C   -6.4072745146   0.6924819452  -1.2372353054
C   -7.2461275113   0.1219379627  -0.2896260769
H    3.7090401421   0.0991211344   1.4236453261
H    1.7489847609   0.8063759102  -0.8243550394
H    3.3077795911   1.7352209401  -2.0364649778
H    3.6835836413   3.0699990569  -0.9438082673
H    4.9265618378   2.3995928081  -1.9896470152
H    5.3497950553   2.7123080111   0.9904599805
H    6.4977315948   1.9331713621  -0.0888592404
H    5.9417924474   1.0901926588   1.3501999266
H    5.9794813262   0.1244784034  -1.4649449825
H    4.3793951704  -0.5267904444  -1.7146756186
H    5.2695325689  -0.9044144035  -0.2330733336
H    2.3641021194   1.8286201027   2.0358042587
H    2.8121270347  -2.2082436771   1.3300536710
H   -0.1186058612  -0.1871406404  -1.3929658891
H   -0.7021414989   0.5487319631   2.8036767076
H    2.2055083652  -3.3521773431  -2.6082839744
H   -2.5038142456  -0.1876614721  -1.7197087385
H   -3.1197302490   0.5496049029   2.4555380117
H   -4.9194222719  -0.8513975627   1.9629632093
H   -4.4004400381   1.1878480901  -1.7734776920
H   -7.3431648591  -0.8753364095   1.6085757865
H   -6.8219532819   1.1275360722  -2.1375728945
H   -8.3164465636   0.1025674868  -0.4491863309
*