! 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    0.8676260023  -1.7411866528   0.6618499130
O   -2.4804232175  -0.0644029563  -1.5578321015
O    0.3106572345  -0.8986786693  -1.3312851126
O   -0.4014845745   3.7861705622  -0.6668537570
N   -0.2393363920   1.5747601045  -0.1558460084
N    1.5928709820   2.7788116574  -1.0117435229
N    3.4522328537   2.2698584365  -2.0787753648
C    0.5844953137   0.5931023755   0.5444350747
C    0.3150520933   0.5723642575   2.0528917048
C   -1.6850012602   1.5239196031   0.0965671371
C    0.5278809334  -0.7635403095  -0.1526548369
C    0.2437781905   2.7613715489  -0.5901947833
C    0.4896836275   1.9439060231   2.6862266308
C   -2.2928198324   0.2180693818  -0.2465872379
C    1.0151547705  -3.0726295521   0.1341947688
C   -0.3043351842  -3.8100458563   0.0638232712
C   -2.7650028881  -0.7997659200   0.5131075068
C   -1.0193406681  -3.9357067071   1.4110094783
C    2.4317911632   3.8636556174  -0.8717472101
C    2.2644477053   1.8543949760  -1.7606006152
C   -3.2654999445  -1.7821931470  -0.3930032526
C   -3.0573962748  -1.2834860622  -1.6321621349
C    3.5719488966   3.5187323710  -1.5176835628
C   -0.2320863902  -4.7287096259   2.4034390614
C    0.3072322867  -4.2380207696   3.5131385386
H    1.6315380212   0.8911866026   0.4398153267
H   -0.6749590569   0.1717353767   2.2764896995
H    1.0285576625  -0.1142622466   2.5057539261
H   -2.1577939784   2.3096781467  -0.4891452781
H   -1.9028859904   1.7456584360   1.1430392543
H    0.3900803964   1.8702775555   3.7686015423
H    1.4791930152   2.3559667969   2.4810442630
H   -0.2506224597   2.6702677487   2.3482195050
H    1.6990089039  -3.5614338882   0.8268395764
H    1.4967112201  -3.0377289957  -0.8436261675
H   -0.0862848347  -4.8054426275  -0.3335523952
H   -0.9670484428  -3.3289317541  -0.6575865058
H   -2.7660233134  -0.8439786072   1.5905365589
H   -1.9815522835  -4.4256377550   1.2378387643
H   -1.2436872671  -2.9456386216   1.8138070819
H    2.1550213024   4.7439518134  -0.3178841614
H    1.8169286810   0.9257710418  -2.0756993536
H   -3.7140655547  -2.7314501469  -0.1499910261
H   -3.2685119571  -1.6592281932  -2.6203267750
H    4.4750361836   4.0994534192  -1.6118465762
H   -0.0839080904  -5.7788790900   2.1653305022
H    0.8756947466  -4.8605636925   4.1920868827
H    0.1912440304  -3.1963962432   3.7907904545
*