! 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    0.8731223162  -1.5927568642   0.7111489069
O   -2.2706681486  -0.6842810872   0.2783987798
O    0.4134663234  -0.5538227144  -1.2104389097
O   -0.6094037348   2.5969377612  -1.9810235872
N   -0.2576183785   1.7447379296   0.1020978850
N    1.5325810859   2.4181374694  -1.2630831662
N    3.4670342470   2.4193256218  -2.3143130013
C    0.5633648798   0.7555632157   0.7990949968
C    0.2095098514   0.5997556117   2.2758908824
C   -1.7095245531   1.6775760409   0.2994505986
C    0.5792700573  -0.5389934775  -0.0147311775
C    0.1361996472   2.2446723746  -1.0944903211
C    0.3091280018   1.9090021971   3.0425723311
C   -2.3612811190   0.5131196023  -0.3523548315
C    0.9754730964  -2.8689598482   0.0565405224
C    1.4246264429  -3.8808877770   1.0843029428
C   -3.0201623810   0.3611020510  -1.5250713545
C    0.4627033500  -4.0618143301   2.2605050637
C    2.4426986284   2.9861702209  -0.3981640784
C    2.2085675918   2.1062519157  -2.4021432820
C   -3.3488005452  -1.0246195972  -1.6272443487
C   -2.8608252117  -1.6085021779  -0.5097295251
C    3.6216440900   2.9794958993  -1.0704708709
C   -0.8722240909  -4.5888183011   1.8430861508
C   -2.0280292620  -3.9579285378   2.0149544069
H    1.6032533641   1.0924148236   0.7841154840
H   -0.7736027434   0.1464714733   2.4102027553
H    0.9226444545  -0.1056918542   2.7007423022
H   -2.1486351141   2.5941472293  -0.0863218595
H   -1.9086682688   1.6797285424   1.3702970810
H   -0.4288232131   2.6459434591   2.7246099026
H    0.1505330047   1.7326193078   4.1060583658
H    1.2964871691   2.3602854554   2.9296303965
H    1.6971227474  -2.8081431742  -0.7598239131
H    0.0033337997  -3.1339102246  -0.3663739188
H    2.4137398138  -3.6072590978   1.4587583205
H    1.5484107296  -4.8317336927   0.5594729310
H   -3.2377915249   1.1390627165  -2.2382830197
H    0.3424007804  -3.1224738851   2.8046381593
H    0.9202974412  -4.7683538861   2.9590101531
H    2.1709281543   3.3748988901   0.5687406902
H    1.7292379263   1.6366211232  -3.2460813310
H   -3.8766403531  -1.5156259936  -2.4284267288
H   -2.8681508744  -2.6236482022  -0.1467902400
H    4.5730105829   3.3550826840  -0.7303665119
H   -0.8700725885  -5.5638437810   1.3617879164
H   -2.9663037994  -4.3983504634   1.7010839216
H   -2.0806710450  -2.9814570718   2.4830924375
*