! 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    0.0625576408  -1.7714680170   2.1680865954
O    4.0979770976   0.3269254034   0.7311357629
O    0.1830623858   0.5511593867   0.6356749725
O    1.7942046340   1.5871876631   1.8138300578
O   -4.2301374475  -3.1295670802   1.9555198190
O    1.7144684080   0.3994434021  -3.1448510363
O   -1.1468587780  -4.6581543613  -1.1622190199
O    4.2260525993   4.0755060425  -1.7992723034
N   -0.4027777522   1.8044516669   0.5486879086
N   -2.0534455454  -2.4394767243   2.0754921241
N    2.9400952443   0.3169454982  -1.2239381279
N   -0.4965902571  -3.1983700075   0.4720228138
N    4.2044199799   2.1798033897  -0.5174304685
C    2.0234809197  -0.7220112534   1.3819578508
C   -1.5944336874   1.7784844938   0.0912957194
C   -2.3417509230   0.5979093165  -0.3875235435
C   -2.2601349577   3.0983292940   0.0333028831
C    1.3824645417  -1.8752129188   1.8086064511
C    3.3961699833  -0.7928849604   1.1151875200
C    2.0731291433  -3.0649313331   1.9849396097
C    4.0929944104  -1.9723974581   1.2561078958
C    3.4249778313  -3.1046839765   1.7067051134
C    1.3376362657   0.5953925267   1.3165706154
C   -3.5938941683   0.3146041239   0.1541110068
C   -1.8775580413   4.1321994447   0.8918917403
C   -1.8517752258  -0.1821040294  -1.4296873485
C   -3.2674057937   3.3334481773  -0.9032926281
C   -4.3408875778  -0.7443962369  -0.3367143172
C   -2.4882830211   5.3718753575   0.8095990969
C   -2.6027856996  -1.2371011678  -1.9228112288
C   -3.8743539916   4.5783940194  -0.9850708279
C   -3.8465273365  -1.5204873955  -1.3763093028
C   -3.4876443265   5.5999441095  -0.1298304899
C   -0.8634075305  -2.5111676743   1.5243060548
C    3.7198926202   0.9658691517  -0.3951017873
C   -2.9912274994  -3.1718385637   1.4897958051
C    2.5310112640   0.9951197943  -2.2880684886
C   -1.4435231724  -3.9404041140  -0.0870806596
C    3.7985348062   2.8401405282  -1.5962942452
C   -2.7377527768  -3.9959416269   0.4014682591
C    2.9258861634   2.2995710196  -2.5348058558
C   -4.5250894082  -2.2477754918   3.0341645587
C    1.4010983810  -0.9760144145  -2.9278521630
C    0.1836344014  -4.6062870254  -1.6679108876
C    5.0832943439   4.6772034849  -0.8316452353
H    1.5606286337  -3.9438179978   2.3497640488
H    5.1497311323  -2.0053758966   1.0284257980
H    3.9706496375  -4.0284803406   1.8387850097
H   -3.9891889460   0.9260037684   0.9555965634
H   -1.1085073034   3.9618186813   1.6334323604
H   -0.9049916262   0.0672168698  -1.8872034781
H   -3.5755830895   2.5502459219  -1.5831038750
H   -5.3131675347  -0.9575988952   0.0869470901
H   -2.1872911052   6.1620169840   1.4847318906
H   -2.2199751076  -1.8334751342  -2.7406828038
H   -4.6508612564   4.7473520224  -1.7195246557
H   -4.4321580543  -2.3433434841  -1.7634628909
H   -3.9647066040   6.5691869197  -0.1903987583
H   -3.5085176432  -4.5932671053  -0.0630513658
H    2.5869435301   2.8567120323  -3.3961064039
H   -4.0091199489  -2.5425607464   3.9476132486
H   -5.5974681958  -2.3217514300   3.1912616473
H   -4.2678926400  -1.2157393646   2.7965052069
H    1.0173832945  -1.1508933159  -1.9237497130
H    2.2757878385  -1.6076082252  -3.0850755164
H    0.6439489967  -1.2259174349  -3.6660252896
H    0.9149871371  -4.9205147751  -0.9239895604
H    0.4427106131  -3.6062936353  -2.0166302037
H    0.2071151844  -5.2928802672  -2.5095388816
H    4.6035127410   4.7432041093   0.1447690251
H    5.2827598231   5.6797471527  -1.1999838747
H    6.0250484675   4.1377651949  -0.7348277450
*