! 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    0.2844072298  -0.8362014703   0.7019574243
O   -1.8082145614  -0.4148116247  -1.8882652049
O   -0.8669967572  -0.2830297539   2.5318590165
O   -0.3523707123   2.7146275120  -2.2462873397
N   -0.5189638579   1.6810578060  -0.2326713204
N    1.5745901953   2.2540040989  -1.1494585250
N    3.6087461124   3.0526061179  -1.4149996017
C    0.0152155718   1.4657726741   1.1085799130
C   -0.5019390842   2.4924911035   2.1169015226
C   -1.9601600311   1.4939759675  -0.3999361759
C   -0.2558745712   0.0246305499   1.5420837661
C    0.1597033511   2.2354843440  -1.2590869311
C    0.3562605821   2.5620046017   3.3717073447
C   -2.3157588950   0.0944967385  -0.7456421827
C    0.1043320145  -2.2380673651   0.9548318543
C    0.7406070527  -2.9970260202  -0.1883992219
C   -3.0969234355  -0.8286160421  -0.1352124404
C    0.4699528245  -4.4985334226  -0.0806622981
C    2.4399204396   1.2148621978  -0.8782714306
C    2.3425688449   3.3291192435  -1.4861334504
C   -3.0648730916  -1.9910718041  -0.9650118060
C   -2.2624547702  -1.6801678195  -2.0079674283
C    3.6828513724   1.7339710092  -1.0487110793
C    1.0822473101  -5.1174215234   1.1359834046
C    0.4073271971  -5.7114900467   2.1126871369
H    1.1007455490   1.5703286122   1.0714342500
H   -0.4896987294   3.4684229481   1.6267578728
H   -1.5387645414   2.2913677080   2.3910882226
H   -2.3240355836   2.1871274117  -1.1575153985
H   -2.4713697436   1.7623279477   0.5236323465
H   -0.0330400860   3.3199464940   4.0517296618
H    0.3770385620   1.6184882463   3.9157643391
H    1.3859957158   2.8348455467   3.1336584736
H   -0.9630465750  -2.4629248847   1.0217405542
H    0.5648629756  -2.4953258681   1.9114078740
H    1.8189139945  -2.8142535627  -0.2067039897
H    0.3371491024  -2.6328818242  -1.1360870083
H   -3.6276180017  -0.7013812595   0.7948917375
H    0.8800662892  -4.9805772291  -0.9727904696
H   -0.6082712891  -4.6823653373  -0.0942550850
H    2.1035708188   0.2233968848  -0.6296390050
H    1.9103050781   4.2820506241  -1.7487213427
H   -3.5665794921  -2.9304938683  -0.7984228222
H   -1.9428805574  -2.2304400061  -2.8785261150
H    4.6277845025   1.2265192626  -0.9339422157
H    2.1658613606  -5.0554392271   1.2052918336
H    0.9108261311  -6.1398338551   2.9704334901
H   -0.6737003554  -5.7953695792   2.0929898056
*