! 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    3.3920547924   2.1360213688   1.0812673454
O    1.1999647475   0.7359124031   1.1181089492
N    1.9820900753  -1.0007367269  -0.2006512947
N    2.4309898619  -1.9081678140   0.6706871438
N    1.3451729567  -2.9078839931  -1.0131020689
C    4.5213315475   0.9697271095  -0.6521464052
C    3.4873363802   0.8655376581   0.4917225353
C    2.0746909148   0.4154790035   0.0601745110
C    4.1545373839   2.0741550781  -1.6461052802
C    5.8774363310   1.3003467620  -0.0186726980
C    4.6685893569  -0.3528362296  -1.4074707987
C   -0.1342513691   0.5754049845   0.8530293237
C    1.3231008190  -1.6118647635  -1.1923230780
C   -0.8283827033  -0.4394900969   1.4932721412
C   -0.7912506098   1.4234332469  -0.0280668722
C    2.0356281762  -3.0345751820   0.1398232359
C   -2.8633845346   0.2302642555   0.3624586774
C   -2.1834578255  -0.6017639282   1.2520954496
C   -2.1434560155   1.2457826985  -0.2689535969
C   -4.3029231853   0.0415350659   0.0919801716
C   -5.1488123102   1.1383853187  -0.0817810313
C   -4.8491208528  -1.2396602480  -0.0035499987
C   -6.4985573302   0.9595656654  -0.3454765189
C   -6.1990482714  -1.4184682472  -0.2661405922
C   -7.0295948755  -0.3196472135  -0.4393219748
H    3.8584781723   0.1266406189   1.2160244684
H    1.7666045576   0.9172580193  -0.8630750734
H    3.1940598867   1.8999026677  -2.1376859653
H    4.1143593717   3.0575306479  -1.1776436878
H    4.9046186840   2.1236813585  -2.4388106985
H    6.6514562208   1.3466784371  -0.7875775329
H    6.1792991286   0.5335601627   0.6994386054
H    5.8737382969   2.2594964792   0.4985680725
H    3.8076633053  -0.5843933102  -2.0348979715
H    4.8382765528  -1.1972694992  -0.7365551570
H    5.5290136280  -0.2949521320  -2.0770740751
H    2.8870344470   2.0672736988   1.8964803872
H    0.8616506147  -1.0774177563  -2.0083638910
H   -0.3145569537  -1.0932544014   2.1866819304
H   -0.2563609235   2.2231679019  -0.5257729841
H    2.2495760972  -3.9865744182   0.6001854398
H   -2.7160429472  -1.3848088654   1.7770100587
H   -2.6370328246   1.9017068771  -0.9749520122
H   -4.7559700131   2.1436457999   0.0085394343
H   -4.2116060463  -2.1084047330   0.1055563753
H   -7.1382174390   1.8236704783  -0.4713406418
H   -6.6005435169  -2.4206748898  -0.3438333919
H   -8.0827401220  -0.4592031614  -0.6461837856
*