! 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   -2.5919032791   0.0744173267  -1.3749168173
O    1.5217547262  -1.6023064039  -0.6308199645
O   -1.6480574523  -1.4109907019   0.9168348363
O   -3.9117756742   0.7590834129   0.2862580694
N   -0.4034287292   0.3402282198   0.2343694896
C   -1.5532182290   1.2274614475   0.4081833328
C    0.8764401246   0.9603158191   0.1147318967
C    1.2181092787   1.5630035209  -1.1014623817
C    1.7449579372   0.9780609479   1.2109541702
C   -1.7683415116   1.6739852670   1.8440093735
C   -0.5848949167  -0.9790898167   0.4805323548
C   -2.8151604836   0.6363349329  -0.2023993636
C    2.4382865251   2.2215031032  -1.1935035147
C    2.9625201497   1.6418040501   1.0728164939
C    0.3208198549   1.4781885370  -2.2985734808
C    1.4479682285   0.2732343669   2.5021833945
C    3.3052299296   2.2667455305  -0.1127075610
C    0.4943337130  -1.9251787226   0.1871305728
C    0.6278805169  -3.2115363251   0.6109698040
C    1.8207547070  -3.7024571225   0.0194119219
C    2.3148624430  -2.6811205813  -0.7244640261
C   -3.7044347972  -0.5232695350  -2.0397369038
H   -1.3398393794   2.1223262336  -0.1851445227
H   -0.8689010829   2.1624239550   2.2170963454
H   -2.5718383323   2.4066817893   1.8951020444
H   -2.0158703067   0.8446216842   2.5041202116
H    2.7166230965   2.6923975611  -2.1281467304
H    3.6460030823   1.6689679669   1.9125880687
H   -0.0504998729   0.4662829915  -2.4524385397
H   -0.5495321969   2.1313440920  -2.2137430419
H    0.8574843807   1.7793585647  -3.1965144546
H    0.3921402192   0.2671816070   2.7643430094
H    1.7764106647  -0.7678944579   2.4647873325
H    1.9847111433   0.7433689614   3.3249102788
H    4.2520536197   2.7835752160  -0.1988063319
H   -0.0403232562  -3.7410347320   1.2700678218
H    2.2530106852  -4.6829069898   0.1301282748
H    3.1850144129  -2.5857769753  -1.3535691416
H   -4.1776063800  -1.2818288307  -1.4187589616
H   -3.3016762722  -0.9928444952  -2.9311765561
H   -4.4432850663   0.2222444524  -2.3289671209
*