! 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   -3.9944507304  -0.3364991242  -1.5185385226
O   -1.0769425741  -0.6711500007  -0.9445627805
N   -2.1799244713   1.1954256318  -0.1038111158
N   -2.1686545614   1.9390104176   1.0080258507
N   -2.3220805328   3.2431101234  -0.8020235240
C   -4.3146186025  -1.3046036483   0.7314492824
C   -3.3656259781  -0.9872998649  -0.4459815551
C   -2.0635834321  -0.2503988326  -0.0453671168
C   -3.6180754560  -2.2755939921   1.6874764072
C   -4.7533784431  -0.0588843801   1.5034765372
C   -5.5554800333  -2.0031358797   0.1654658251
C    0.2388222373  -0.5121219080  -0.6375666136
C   -2.2630984706   1.9900571556  -1.1796180097
C    0.7217607007   0.1730055915   0.4707561213
C    1.1347019424  -1.1073441182  -1.5217774169
C   -2.2662086080   3.1559412651   0.5425422747
C    3.0046470883  -0.3534191492  -0.1788299955
C    2.0916042577   0.2421873663   0.6864679747
C    2.4941601204  -1.0275543028  -1.2912694069
C    4.4573871713  -0.2781421976   0.0709016925
C    5.3626330930  -0.1581860503  -0.9855443674
C    4.9629484592  -0.3275708660   1.3717950782
C    6.7275313038  -0.0911030329  -0.7488215955
C    6.3273483353  -0.2560189351   1.6089638828
C    7.2166496266  -0.1384549820   0.5495019139
H   -3.0353031022  -1.9542267772  -0.8398356766
H   -1.7872906024  -0.4867983463   0.9850364168
H   -3.2871256321  -3.1796238570   1.1711529838
H   -2.7486222969  -1.8421473264   2.1851684920
H   -4.3056919150  -2.5847661490   2.4764136933
H   -5.5053239021  -0.3322610597   2.2462430075
H   -5.2142419092   0.7002013876   0.8650664567
H   -3.9319175988   0.4166053643   2.0392346315
H   -6.1935368407  -2.3472970563   0.9814333949
H   -5.2907765916  -2.8770814111  -0.4344709599
H   -6.1612380251  -1.3442979749  -0.4578426865
H   -4.5768643894   0.3556591810  -1.1867504938
H   -2.2614882995   1.6284505296  -2.1947439784
H    0.0701196173   0.6728449763   1.1741895946
H    0.7589048214  -1.6473712585  -2.3818089561
H   -2.2902904848   4.0147429079   1.1951066242
H    2.4433897050   0.7989799371   1.5458143324
H    3.1652006659  -1.5239265009  -1.9808996169
H    5.0003079313  -0.0959228143  -2.0044056151
H    4.2869804267  -0.4443861484   2.2099704045
H    7.4101858161   0.0071829001  -1.5831685744
H    6.6961759513  -0.3021602844   2.6256598355
H    8.2817514364  -0.0848045835   0.7340769541
*