! 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 "WATER"
end
*xyz 0 1
O    1.3091944916   0.8036569230  -1.3681843453
N    0.7101323803  -1.8994438807  -0.4448031287
N   -0.2711852113  -1.5689671874  -1.2940142998
N   -1.0450963122  -2.9530720786   0.2850083823
C    3.5330672545   0.7029327398  -0.4432468246
C    2.0726885895   0.1752917470  -0.3743327939
C    4.1094594170   0.2391079943   0.8982388853
C    1.6929725344   0.4502053786   1.0740929303
C    2.9616168566   0.3957168842   1.9019811179
C    2.0401414748  -1.3560698666  -0.5889362466
C    3.5120269086   2.2338277435  -0.4870735024
C    4.3316680509   0.1867733431  -1.6326570866
C    0.5026019934   0.6583770570   1.6381123271
C    0.2280683234  -2.7085666270   0.4953068036
C   -1.3012117903  -2.2174559428  -0.8098562717
H    4.9911486128   0.8169754137   1.1784224973
H    4.4310722700  -0.8031127857   0.8350316935
H    3.0662594730   1.3136065261   2.4833052601
H    2.9360119336  -0.4234625701   2.6231033390
H    2.6758263807  -1.8782776114   0.1239912920
H    2.3961217931  -1.6014568820  -1.5894848518
H    4.5280703682   2.6164926319  -0.3748683345
H    3.1249322426   2.6107135015  -1.4334882527
H    2.9102115336   2.6718755911   0.3119240107
H    5.3160973976   0.6582389971  -1.6521342642
H    4.5003507440  -0.8904079458  -1.5947693170
H    3.8422846441   0.4198619856  -2.5801245515
H    0.4853512095   0.3116161662  -1.5002886590
H    0.8345560237  -3.1074612225   1.2929379588
H   -2.2713770410  -2.1646558416  -1.2774661360
C   -0.8454782346   0.7341821755   1.0485155705
C   -3.4508508703   0.8050772961   0.0600242917
C   -1.1955612151   1.6018811083   0.0136282056
C   -1.8520306535  -0.0539602703   1.6088002018
C   -3.1468574740  -0.0341401099   1.1190403795
C   -2.4872059805   1.6348625560  -0.4890743366
H   -0.4585483451   2.2735373098  -0.4014987772
H   -1.6166195011  -0.7112096114   2.4360180950
H   -3.9046438694  -0.6682837051   1.5584348002
H   -2.7366854480   2.3114964854  -1.2952252879
Cl  -5.0658609640   0.8343110929  -0.5708463793
H    0.5047062852   0.7423131619   2.7234541548
*