! 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   -0.3168908545  -1.2101951775   0.0906828467
O   -2.3780148858  -0.0698449392  -1.9348931830
O   -1.1134252405  -1.0188777027   2.1712678435
O   -0.0682470558   3.1229410040  -1.7199813474
N   -0.5706570001   1.5420327650  -0.1589120177
N    1.6423933902   1.9285958957  -0.8419911978
N    3.8094218983   2.2995086955  -0.7241002288
C   -0.1645625315   0.9164444889   1.0966539455
C   -0.5852269870   1.7288006537   2.3207626384
C   -2.0092111430   1.7313697536  -0.3532887966
C   -0.6144154610  -0.5386204998   1.1846495949
C    0.2661685282   2.2521602549  -0.9439404150
C   -0.1367795481   3.1785275037   2.2255735481
C   -2.6953851031   0.4748711746  -0.7359111980
C   -0.5730530124  -2.6261955363   0.0530341569
C    0.4769494063  -3.4306837847   0.7924853496
C   -3.6250366464  -0.2882346613  -0.1141556888
C    1.8947359315  -3.1732848003   0.3056647811
C    2.2502907626   0.6931927590  -0.9061067661
C    2.6348827409   2.8557226009  -0.7433071718
C   -3.8980146307  -1.3833192624  -0.9900647974
C   -3.1090573419  -1.1998953077  -2.0723763508
C    3.5810640564   0.9507629291  -0.8377131609
C    2.9484922949  -4.0359090911   0.9254070899
C    2.7702207260  -4.9673338229   1.8562666246
H    0.9262915009   0.8698914284   1.1205355375
H   -1.6624262853   1.6739352287   2.4893046774
H   -0.1192559971   1.2632222233   3.1900674456
H   -2.1626965964   2.4979011216  -1.1102472566
H   -2.4647126548   2.1129464967   0.5609613972
H   -0.6693745305   3.7319500870   1.4496097425
H   -0.3227373025   3.6929049684   3.1681138228
H    0.9339831237   3.2575798158   2.0191770429
H   -0.5660682872  -2.8720206845  -1.0078080057
H   -1.5716465653  -2.8343689934   0.4387217891
H    0.2157632026  -4.4810141942   0.6344022740
H    0.4048352757  -3.2568527372   1.8682067381
H   -4.0612561903  -0.0975878081   0.8532087916
H    2.1768803126  -2.1295339377   0.4850656945
H    1.9434708923  -3.2975899926  -0.7822984901
H    1.6970661487  -0.2195323006  -1.0414945830
H    2.4301276819   3.9120174644  -0.6678397670
H   -4.5851719407  -2.1978283705  -0.8285821843
H   -2.9673130728  -1.7596067075  -2.9828142433
H    4.3887621203   0.2376385314  -0.8722529717
H    3.9558392623  -3.8557827814   0.5607633942
H    3.6071142432  -5.5384644272   2.2373831229
H    1.7984690319  -5.2093789652   2.2694215993
*