! 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    1.9082280210   2.0687924069   0.5705852218
O   -2.1453965810   1.2104584135  -1.8859896911
O   -1.9963893761   1.7592165288   0.8116667151
O    3.4359879546  -2.1792687248  -0.0945154625
O   -1.5114772678  -2.8796653918   0.0566432954
O    3.9660193373  -0.0421871943   3.9965910980
O   -5.7597507623  -1.3316180055  -0.9914295012
O   -0.2259454501   0.6652970750   1.6147448614
N    2.6846151651  -0.0385225826   0.1874841698
N   -1.7700964601  -0.8414060088  -0.9530724684
N    2.9406619109   1.0516750574   2.2665057382
N   -3.9324101513  -0.0335047848  -1.4541579013
C   -0.1287256761   1.5894394919  -0.5807133408
C    1.2120753206   1.9689203469  -0.6139439519
C   -0.8134119186   1.5337806990  -1.7979981920
C    1.8426075251   2.3285332814  -1.7892559613
C   -0.1892424047   1.8610226543  -2.9871885249
C    1.1328916762   2.2765352020  -2.9757925468
C   -0.7681029263   1.2695385381   0.7228608886
C    2.5308583045   0.9608859881   1.0208667305
C   -2.6220729415   0.0499763239  -1.3971842783
C    3.2688267376  -1.1197667463   0.6860019994
C   -2.3050459414  -1.9480420623  -0.4476139063
C    3.5284294190  -0.0361336017   2.7463295150
C   -4.4482574851  -1.1561571961  -0.9694361126
C    3.7124867326  -1.1921856151   1.9968087234
C   -3.6724370076  -2.1718654808  -0.4251857029
C    3.1709216782  -2.0483533663  -1.4900105875
C   -0.0994168893  -2.6813267824   0.0057436680
C    3.7819880383   1.1205583168   4.7997834879
C   -6.5855303836  -0.3130615439  -1.5505631068
H    2.8774478061   2.6417708553  -1.7718139645
H   -0.7427004386   1.8022187860  -3.9145500033
H    1.6160956492   2.5474744168  -3.9040472289
H    4.1861252988  -2.0743197544   2.4018994715
H   -4.1051545074  -3.0741748933  -0.0185387530
H   -2.3895099212   1.5182498561   1.6655245153
H    3.8899746424  -1.3796838410  -1.9643318642
H    3.2814153392  -3.0456275638  -1.9061393650
H    2.1670508821  -1.6794581256  -1.6908783353
H    0.2573942518  -2.6911240274  -1.0231079074
H    0.1928446611  -1.7487658550   0.4844071804
H    0.3344074787  -3.5200436552   0.5427154005
H    4.2094050589   0.8769543342   5.7685895295
H    4.3023696694   1.9845075424   4.3873300985
H    2.7268642598   1.3615859646   4.9253729334
H   -6.3576691955  -0.1408335016  -2.6020352161
H   -7.6038277474  -0.6815343947  -1.4625729366
H   -6.4963076249   0.6249675751  -1.0035746360
*