! 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   5.3751284811   0.8134548684   0.9455330355
O   -1.7451018974   1.3459477771   1.1606643619
N   -0.1884854892  -1.7867528103   0.1578082889
N   -0.9719942932  -2.8532118500  -0.0188099586
N    0.9984894253  -3.1608516827  -1.0333500287
C   -1.5874286789   0.3065388363   0.2135223999
C   -2.9259048913  -0.3619628627  -0.1671132995
C   -1.1049459875   0.8637557557  -1.1506428092
C   -3.5750081268   0.6751725942  -1.0826810912
C   -2.4063930211   1.2274768731  -1.9098523874
C   -3.8018083191  -0.9539486870   0.9461478362
C   -0.6115000981  -0.6415091990   0.9273971254
C   -0.1485972590   2.0610486332  -1.1111032179
C   -4.4634065528   0.0578061006   1.8790094356
C   -4.8675782900  -1.8575751104   0.3282968666
C    1.2319469098   1.7759963795  -0.5917647776
C    0.9847828585  -1.9888460648  -0.4466165998
C    2.1935831434   1.2082164384  -1.4251186215
C    1.5917549875   2.0558014851   0.7244316370
C    3.4679597139   0.9104996500  -0.9651450027
C    2.8597505078   1.7636691164   1.2055192554
C   -0.2232833633  -3.6467604537  -0.7409882564
C    3.7888974514   1.1871957506   0.3545612493
H   -2.6523813655  -1.2050952671  -0.8112391124
H   -0.6113854931   0.0512894973  -1.6929329421
H   -4.0567563332   1.4737101064  -0.5104878678
H   -4.3566079264   0.2422962853  -1.7062214390
H   -2.3907794422   0.7903287639  -2.9087127103
H   -2.4941218854   2.3070256549  -2.0489202466
H   -3.1615072628  -1.6000226291   1.5566750365
H   -1.0678146488  -1.0079721074   1.8477281945
H    0.2886279508  -0.1023662094   1.2174289213
H   -0.6000765494   2.8742743310  -0.5390070289
H   -0.0605444379   2.4309716331  -2.1364087271
H   -2.4515338041   1.9372359323   0.8794104344
H   -5.0933709299   0.7663667414   1.3362419358
H   -5.1119833008  -0.4571716683   2.5909578270
H   -3.7421530309   0.6287538170   2.4607496826
H   -4.4215415522  -2.6222393722  -0.3109935916
H   -5.5801638159  -1.2927151794  -0.2776422751
H   -5.4406290877  -2.3726808566   1.1018327017
H    1.7873053458  -1.2672067043  -0.4288591657
H    1.9491912033   0.9898321033  -2.4583113352
H    0.8670067629   2.4990774724   1.3959423760
H    4.1976851265   0.4679848834  -1.6300880560
H    3.1151083954   1.9846729629   2.2332969943
H   -0.5686899269  -4.6165297970  -1.0648333316
*