! 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    2.0807266686   2.2645423422   0.3878849513
O   -2.5975069617   1.2079071231   0.0310367283
O    0.4937532272   1.2563304387   2.4163998751
O    2.3022217728  -2.2635003876  -0.1387196026
O   -1.8361266664  -2.1123117082  -2.9925022380
O    5.4832279376   0.0458030321   2.3359149869
O   -4.8881747508  -2.6584059536   0.4714692523
O   -0.8154547209  -0.2984213295   1.5017117702
N    2.1701827225   0.0074223152   0.0662862134
N   -2.2080645000  -0.4190191654  -1.5099903085
N    3.7720773780   1.1834424930   1.3385989095
N   -3.7571487398  -0.6859292185   0.2491491198
C   -0.2660220884   1.6521613246   0.2455708583
C    0.8575568487   2.3382000131  -0.2248535490
C   -1.4692171625   1.8398008561  -0.4323799069
C    0.7727703527   3.1841420724  -1.3152851930
C   -1.5767739782   2.7051413968  -1.5044229339
C   -0.4495547748   3.3794008197  -1.9389101751
C   -0.2299231329   0.7514458514   1.4287398982
C    2.6905611534   1.0855522308   0.5995639800
C   -2.8529928907  -0.0270733636  -0.4388690899
C    2.7884512429  -1.1347648546   0.3458222047
C   -2.4654955048  -1.6527347124  -1.9216561174
C    4.3874903140   0.0369366691   1.5975130512
C   -4.0013948163  -1.9185707205  -0.1729355228
C    3.9296995546  -1.1903055219   1.1316960483
C   -3.3634948931  -2.4851519879  -1.2716344838
C    1.1626975126  -2.2042472435  -0.9949272517
C   -1.0616438108  -1.1998657573  -3.7659246741
C    5.9744311264   1.2912706378   2.8221261350
C   -5.5408851032  -2.1082278112   1.6109281236
H    1.6595886846   3.6971047958  -1.6631449453
H   -2.5330529529   2.8461705994  -1.9895658081
H   -0.5179981192   4.0549280179  -2.7806491372
H    4.4299149446  -2.1193405116   1.3633326110
H   -3.5681432707  -3.4925652562  -1.6036749708
H    0.5086650546   0.6402716444   3.1658991630
H    0.3252680832  -1.6971504093  -0.5182435996
H    1.4065190968  -1.7025540609  -1.9318355586
H    0.8954760727  -3.2375448620  -1.2009668009
H   -0.5546042510  -1.8022207659  -4.5153818012
H   -1.7000295782  -0.4691946630  -4.2655424781
H   -0.3260074926  -0.6648145688  -3.1675676498
H    5.2552081994   1.7828823753   3.4775407982
H    6.8695785332   1.0514686758   3.3904571406
H    6.2377138509   1.9676336789   2.0087140653
H   -6.1367231436  -1.2322303157   1.3533760644
H   -6.1993312961  -2.8914194005   1.9783894463
H   -4.8315385864  -1.8401577526   2.3943107197
*