! 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
Cl  -6.3848114471   4.7979886299   0.3004933929
O    1.8083921077   1.0483941268  -0.1479749018
O    1.4273190969  -2.7112085364   1.5180474095
N    2.3205210435  -1.1291576602   0.1564927243
N    3.1237862039  -3.3334106250   0.1466137791
N    3.9532430516  -4.8753208747  -1.1858447355
C    1.3222377960  -0.0833417463   0.5321406480
C    3.4569797817  -0.5196662489  -0.5846325928
C    3.2066953544   0.9415772725  -0.2090146798
C   -0.0559421439  -0.4119706558  -0.0366484214
C    1.3035286725   0.1871185796   2.0359262358
C    4.8369865899  -0.9418883766  -0.1020894558
C    3.3250018102  -0.6894556660  -2.0949538831
C   -1.0880297459   0.6932570732   0.1610841677
C    2.2188903734  -2.3595303495   0.6689653077
C   -2.4066292033   0.3553906364  -0.5376788212
C   -3.4278227612   1.4405670340  -0.3517305469
C    4.0066230062  -4.0640965080   0.9027018365
C    3.1185342258  -3.8808523065  -1.0982005271
C   -3.4852165290   2.5244688397  -1.2243605947
C   -4.3068844029   1.4207640674   0.7278613045
C    4.5234203231  -4.9917527903   0.0528429764
C   -4.3883714071   3.5593831827  -1.0332526033
C   -5.2180979972   2.4454977815   0.9371391381
C   -5.2496418890   3.5102519944   0.0511875143
H    3.6790146628   1.1899904299   0.7507257943
H    3.5845491026   1.6344934282  -0.9608630460
H   -0.4242368096  -1.3310264069   0.4222776448
H    0.0586354228  -0.6157750324  -1.1057170615
H    0.7516511147  -0.5703848490   2.5853730367
H    0.8275023447   1.1499894625   2.2227081905
H    2.3111751201   0.2340105324   2.4514091235
H    5.1556349529  -1.9055957800  -0.4945989707
H    4.8989389148  -0.9679171092   0.9865991133
H    5.5635129608  -0.2056214054  -0.4518077458
H    2.3438221004  -0.3792625370  -2.4555415243
H    4.0747168935  -0.0766529298  -2.5976693073
H    3.4943626072  -1.7160251623  -2.4118022485
H   -1.2832090899   0.8475085378   1.2256727111
H   -0.7110330507   1.6422801016  -0.2283448247
H   -2.7939608359  -0.5893721446  -0.1469514917
H   -2.2216337509   0.1999055884  -1.6038849116
H    4.2004971505  -3.8427305731   1.9388009154
H    2.4556384838  -3.5370359605  -1.8762140766
H   -2.8153173822   2.5669458303  -2.0751707923
H   -4.2870272879   0.5896108351   1.4229467853
H    5.2744726884  -5.7358324082   0.2673294116
H   -4.4182593632   4.3908034167  -1.7247549920
H   -5.8943009997   2.4091297450   1.7807772917
*