! 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   -3.1114477587  -1.2674042350  -1.3746439742
O   -0.8862638450   0.3377069176  -1.0046953178
N   -2.7474970371   1.5040730859  -0.3980636418
N   -2.9535682594   2.4918733356   0.4815281598
N   -4.0683934090   2.8882563963  -1.4231564622
C   -3.8385352016  -1.1341566726   0.9159189350
C   -2.6657385851  -0.9753662659  -0.0732787662
C   -1.9270781448   0.3714931695  -0.0511168166
C   -3.3815208714  -0.7356538844   2.3204257914
C   -5.0848660476  -0.3284306789   0.5386019337
C   -4.2170769328  -2.6197976837   0.9327622641
C    0.3983271244   0.0907996551  -0.6336081568
C   -3.4192562989   1.7548676513  -1.5260236000
C    1.3641269499   0.3686980142  -1.5974702764
C    0.7867783388  -0.4160168124   0.6004277406
C   -3.7547802041   3.2878043602  -0.1749747592
C    3.1178275366  -0.3313987067  -0.0801182003
C    2.7004797506   0.1557316409  -1.3212948650
C    2.1357180191  -0.6131648900   0.8655176702
C    4.5504241484  -0.5309109492   0.2134339415
C    5.4213025931  -1.0103829549  -0.7673216534
C    5.0713185441  -0.2324195581   1.4740547471
C    6.7707828711  -1.1825996468  -0.4972771443
C    6.4208176144  -0.4055885000   1.7444703683
C    7.2770582193  -0.8800284395   0.7597528827
H   -1.9060893049  -1.7078343323   0.2413834610
H   -1.5462884506   0.5848379094   0.9483878124
H   -2.4659384378  -1.2553781998   2.6146378241
H   -3.2074444135   0.3373301112   2.4177298236
H   -4.1490318325  -0.9973061588   3.0506802416
H   -5.4119835108  -0.5238285777  -0.4826499894
H   -4.9563368545   0.7468183598   0.6583912579
H   -5.9066823758  -0.6136638383   1.1986603871
H   -4.6015152012  -2.9558537377  -0.0301700643
H   -4.9954900288  -2.8006056830   1.6758890759
H   -3.3632503300  -3.2495624447   1.1921778565
H   -2.3471944576  -1.4542053044  -1.9296784914
H   -3.4052229159   1.1107110012  -2.3883409901
H    1.0635448822   0.7650424866  -2.5588198503
H    0.0712036084  -0.6770958007   1.3685518077
H   -4.1219574017   4.2026561329   0.2623027615
H    3.4317498200   0.4019291396  -2.0807389435
H    2.4129089486  -1.0189798801   1.8301280938
H    5.0403330808  -1.2688955709  -1.7475021447
H    4.4225327504   0.1612960682   2.2465842484
H    7.4269136192  -1.5604350065  -1.2704634862
H    6.8057563033  -0.1584815581   2.7252122110
H    8.3302643273  -1.0117914179   0.9698174037
*