! 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   -3.5610525544  -1.4800769132  -1.2751147113
O   -1.0470717759  -1.2331623716  -0.2611157207
N   -2.0484591387   0.8760053741  -0.2398337534
N   -2.3275309154   1.0835576818  -1.5332329041
N   -1.9842692394   3.0332313658  -0.4833767736
C   -4.6247686687  -0.6173605069   0.7771027037
C   -3.3689363510  -1.2117790897   0.0925868079
C   -2.0527222610  -0.4539104147   0.3293795833
C   -5.1520714356   0.6603729525   0.1198689340
C   -5.7222871497  -1.6830476800   0.6852504617
C   -4.3364619502  -0.3484617401   2.2550881775
C    0.2652534769  -0.9014194699  -0.1093131700
C   -1.8494601992   2.0477054061   0.3685949754
C    0.7611547156  -0.0350214203   0.8566780381
C    1.1444904767  -1.5172081632  -0.9953623401
C   -2.2783584694   2.3866434959  -1.6280353146
C    3.0203226118  -0.3873026388   0.0379375587
C    2.1252478309   0.2164768822   0.9164370198
C    2.5009785334  -1.2677317296  -0.9138886319
C    4.4680480087  -0.1091059040   0.1067206181
C    4.9379000676   1.1821231492   0.3534872653
C    5.4007258417  -1.1312491213  -0.0789124820
C    6.2990295484   1.4434071315   0.4108339673
C    6.7616357796  -0.8702087825  -0.0202332545
C    7.2169401383   0.4185819757   0.2239514819
H   -3.2009335749  -2.1837215971   0.5706960861
H   -1.8912491837  -0.3364975242   1.4037363480
H   -4.4971635213   1.5214674045   0.2531601143
H   -5.3396869583   0.5334567793  -0.9472765164
H   -6.1068976221   0.9290584098   0.5759150786
H   -5.9877880181  -1.9063765284  -0.3481005103
H   -6.6270259883  -1.3379639779   1.1886641202
H   -5.4169204964  -2.6175943958   1.1620516893
H   -5.2637048303  -0.1171441789   2.7814067863
H   -3.6698030225   0.5023641021   2.4092624693
H   -3.8915124167  -1.2166394805   2.7471902973
H   -3.4965455476  -0.6497953117  -1.7672181484
H   -1.6189755235   2.1396162255   1.4183313674
H    0.1256611712   0.4366616944   1.5925953897
H    0.7596235952  -2.1884374039  -1.7522503567
H   -2.4591180842   2.8921398218  -2.5630694991
H    2.4891520240   0.8852173114   1.6860558433
H    3.1608064318  -1.7490156761  -1.6245711025
H    4.2355496091   1.9964998907   0.4809416136
H    5.0623831711  -2.1452443176  -0.2521725829
H    6.6425268808   2.4530865190   0.5938818956
H    7.4677378026  -1.6782569518  -0.1596405139
H    8.2785964011   0.6224960875   0.2678686482
*