! 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    0.3800830365  -0.7274653761   0.4524566049
O   -3.4144244278   0.1271566289   0.2421269961
O   -1.0327702717  -0.6629311434   2.1828806662
O    0.2963980473   1.1869580348  -2.3409960818
N   -0.4930953609   1.7500185468  -0.2772550183
N    1.8022525858   1.7971439558  -0.7634633428
N    3.5441194029   2.8472681613   0.0772806485
C   -0.3023763859   1.4048324988   1.1347892975
C   -1.2198605316   2.1723109249   2.0763933529
C   -1.8672678245   1.6956968061  -0.7806627355
C   -0.3958750130  -0.1111101119   1.3246692284
C    0.4820852798   1.5333421789  -1.1981003185
C   -1.0543745556   3.6787706910   1.9620172307
C   -2.4889313133   0.3424337274  -0.7229679853
C    0.4082157130  -2.1606677184   0.4433105338
C    1.2432059323  -2.5864003841  -0.7443117654
C   -2.3058062628  -0.7975432077  -1.4355922973
C    1.2868868048  -4.1080717766  -0.8901646900
C    2.9108484341   1.0829607071  -1.1528636707
C    2.2514242869   2.8573617631  -0.0297885571
C   -3.1724677937  -1.7748651256  -0.8641352863
C   -3.8172704232  -1.1532183449   0.1503672330
C    3.9680962470   1.7381181128  -0.6094888621
C    1.9757524050  -4.7812437018   0.2543276045
C    1.4157615040  -5.6650073121   1.0713543853
H    0.7208694510   1.6576040021   1.4192503037
H   -2.2642378856   1.8900299966   1.9373602464
H   -0.9635457183   1.8634868239   3.0906571173
H   -1.8660276639   2.0654025457  -1.8031819156
H   -2.4699319257   2.4002217664  -0.2080499319
H   -0.0324474052   3.9868883417   2.1897108965
H   -1.3027829551   4.0571028773   0.9695321640
H   -1.7084733846   4.1841477070   2.6724418889
H   -0.6111590950  -2.5463154365   0.3611755839
H    0.8319467542  -2.5219648326   1.3830528580
H    2.2603746561  -2.1977396419  -0.6400682492
H    0.8259168142  -2.1510802447  -1.6559060349
H   -1.6293702030  -0.9279058799  -2.2645718299
H    1.8190527870  -4.3422991905  -1.8165387536
H    0.2734996334  -4.5027833887  -1.0049844019
H    2.8454170391   0.1916080200  -1.7526175782
H    1.5867746463   3.6122488229   0.3609828236
H   -3.2968617030  -2.8007960887  -1.1708004913
H   -4.5624528208  -1.4794172014   0.8580946923
H    5.0117251459   1.4740639660  -0.6744329682
H    3.0144249191  -4.5006810988   0.4131298736
H    1.9720059655  -6.1169173812   1.8831142409
H    0.3832682250  -5.9764866656   0.9580196212
*