! 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   -0.4493430290  -2.5430863767  -0.9007384599
O    2.4904955833   2.8360914812  -0.0690339205
O    0.4235220178   3.5323883071   0.4241834489
N   -0.7499754044  -0.3476091286  -0.4049101243
N    1.3519213397  -1.1669911001  -0.9963983744
N   -1.4634820090   1.6292254560   0.2185271364
N    0.8771358498   1.3535939899  -0.2192960898
C    3.2906801482  -2.4072572688  -0.0974339138
C    2.3539676449  -2.1748542030  -1.2763983412
C   -2.1384058902  -0.4504373859  -0.2145421742
C    2.6030271125  -2.9524240830   1.1466158850
C   -2.5719702900   0.8139237787   0.1799793815
C   -0.3603835639   0.9510222049  -0.1300579026
C    0.0710759698  -1.4502729289  -0.7862098132
C   -3.0515904260  -1.4867510765  -0.3456699484
C   -3.8941187535   1.1009659778   0.4582938339
C    3.5768339833  -3.1957515069   2.2897850586
C   -4.3842479806  -1.2042534863  -0.0677198667
C   -4.8039153927   0.0626615983   0.3281374596
C    1.1831044837   2.6435932852   0.0733733866
C    2.9891767142   4.1413766504   0.1978175935
H    3.8054976664  -1.4711058920   0.1438255219
H    4.0675320570  -3.1047921237  -0.4254206481
H    1.8573261197  -3.1018574550  -1.5598895880
H    2.9308869477  -1.8455323900  -2.1428215603
H    1.8309009049  -2.2535472137   1.4802811938
H    2.0867874278  -3.8846998038   0.8986997812
H    1.6567918616  -0.2102517373  -0.8243046425
H   -2.7636815192  -2.4787706345  -0.6487600118
H   -4.2000190277   2.0926731042   0.7624119093
H    3.0649956965  -3.5845257890   3.1713790697
H    4.3474479706  -3.9179148172   2.0131090304
H    4.0816350437  -2.2736546181   2.5852451841
H   -5.1119964493  -1.9987232187  -0.1640799248
H   -5.8500696565   0.2415490370   0.5366068024
H    2.5643843742   4.8842090207  -0.4786821128
H    2.8017081545   4.4463839681   1.2279886595
H    4.0626058437   4.0881652145   0.0348316616
H   -1.4350199896   2.6083440953   0.4686430025
*