! 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  -5.3348164949  -0.7335471989  -0.0845321902
O    3.1260232263   1.3444339217   0.9508618179
O    2.6318742945  -2.4584243051  -1.3105334795
N    2.5376455627  -0.4293373791  -0.3069456064
N    0.7052473762  -1.9070658849  -0.2365676963
N   -0.9314703313  -3.0157290173   0.7291038582
C    1.9979355775   0.5453783136   0.6913413673
C    3.8771488796  -0.0021392829  -0.7757751230
C    3.8803094755   1.4249078726  -0.2328161953
C    0.8683027619   1.3770042126   0.0789662482
C    1.6026898930  -0.0895773688   2.0158431634
C    4.9827333845  -0.8240767651  -0.1168758757
C    4.0136525568   0.0096409559  -2.2910742628
C    0.4153002316   2.5530198357   0.9342374731
C    2.0458557953  -1.6201158146  -0.6595226575
C   -0.8243119155   3.2352856889   0.3451634389
C   -1.9911418376   2.2937215310   0.2261987850
C   -0.4544983999  -1.5095396950  -0.8596888051
C    0.3570338213  -2.8361895081   0.6918176136
C   -2.6369353288   1.8188787541   1.3661365110
C   -2.4162416681   1.8200367756  -1.0111780101
C   -1.4491388747  -2.1988432284  -0.2383248349
C   -3.6668727632   0.8957761086   1.2813850184
C   -3.4476010148   0.8977383398  -1.1187911254
C   -4.0621618593   0.4401390792   0.0335574459
H    4.8828972531   1.7778626864   0.0087972518
H    3.4370616425   2.1272020503  -0.9502438723
H    0.0157290762   0.7190109943  -0.0817102127
H    1.1649028061   1.7382917765  -0.9108619417
H    0.5991476546  -0.5081068246   1.9970497850
H    1.6149327380   0.6700419899   2.7971250286
H    2.3069198926  -0.8684978054   2.3088262730
H    4.9397368001  -1.8711079367  -0.4109727674
H    4.9244220802  -0.7713613550   0.9713248327
H    5.9581032258  -0.4377623409  -0.4168545101
H    3.1505866330   0.4785264170  -2.7659634495
H    4.8957839616   0.5925197750  -2.5629697414
H    4.1393819038  -0.9863032608  -2.7088690182
H    0.1814713969   2.2214650174   1.9493880333
H    1.2142569315   3.2915861104   1.0265491668
H   -0.5834837059   3.6480330224  -0.6377172231
H   -1.0930759274   4.0834985951   0.9797504062
H   -0.4642459509  -0.8124693526  -1.6802746729
H    1.0884267356  -3.3223558181   1.3190362526
H   -2.3316708863   2.1690262936   2.3454661090
H   -1.9312492334   2.1689971165  -1.9151890739
H   -2.5077617515  -2.1522519826  -0.4387472115
H   -4.1531930585   0.5373315576   2.1788382190
H   -3.7592353363   0.5390495820  -2.0907353234
*