! 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   -4.8570139945  -1.4213299923   1.5222748121
O   -1.3118238377  -1.0122573930   1.2330191768
O   -1.6698388718  -0.2664871841  -1.3173360821
O   -2.0443877689   1.5711608444  -0.0929263777
O   -0.1617707715  -2.7278979738   0.3565213582
O   -5.4714075300  -0.0750634847   3.2055376287
O    2.6651615871   1.0619583055  -0.9041418870
O    5.3930789947   1.1329213964  -1.2713611360
O    7.5337774207  -0.2924840086  -1.8439555600
O    5.1012893291   2.3167047096   0.6984800303
O    4.5711286433   0.3663754588   1.6518374051
N    1.7920363799  -0.9624040034  -0.4455718636
N    3.9593524218  -2.2067915040  -1.2231097844
C   -3.7199578937  -0.1606607877  -0.1534841094
C   -3.6367211894  -0.7278981207   1.2800503647
C   -2.5160096796  -1.7545930209   1.4982548927
C   -4.8614965821   0.8573592255  -0.2855526799
C   -2.4032307252   0.4987481998  -0.5040049183
C   -2.4760212818  -2.3093404745   2.9049738409
C   -4.9625644144   1.4033937297  -1.6840542629
C    0.4847010442  -0.4582926308  -0.1396856243
C   -0.2712248061  -0.0060933578  -1.4228235955
C   -0.3358233625  -1.5495204171   0.5156760894
C   -5.6846443464  -1.0266801671   2.4986828068
C   -6.8769530027  -1.9431776373   2.6017671558
C   -4.5241020198   2.6883524426  -1.9915556074
C   -5.4817522775   0.6124452322  -2.7081347516
C   -4.6048739080   3.1741149767  -3.2907073720
C   -5.5620315874   1.0934573877  -4.0066629607
C   -8.0154501744  -1.2829353646   3.3620671930
C   -6.4451422766  -3.2546929600   3.2673186130
C   -5.1224642351   2.3779216491  -4.3023830103
C    2.7911259938  -0.1506601751  -0.8219799240
C    4.0670622834  -0.8792690242  -1.1331586671
C    5.2691038278  -0.2193909769  -1.3267724336
C    6.4095007187  -0.9790968569  -1.6484285322
C    5.0346059681  -2.9137779968  -1.5102227612
C    6.2829143195  -2.3568182740  -1.7373888431
C    6.0386959631   1.6895524134  -0.1566183938
C    3.5103105674   2.3719469216   2.4521424121
C    4.4184475643   1.5598629260   1.5657269248
C    4.3488144982   3.0011513829   3.5687416463
C    2.7069645342   3.4261726895   1.6999302823
C    8.7170277682  -1.0121441745  -2.1632373264
H   -3.8935100737  -0.9935482093  -0.8404534828
H   -3.5136406677   0.0948861818   1.9900752916
H   -2.6142970674  -2.5671289867   0.7729279389
H   -4.7199947040   1.6696415616   0.4296624681
H   -5.8016950033   0.3665953846  -0.0296289430
H   -2.4351490078  -1.5145039805   3.6503260910
H   -1.6034226847  -2.9490702773   3.0333450661
H   -3.3508751672  -2.9263053155   3.1042212639
H    0.5693927005   0.3841171970   0.5494822733
H   -0.0714450660   1.0420302458  -1.6383592155
H    0.0625578422  -0.6094593801  -2.2635163254
H   -7.2074498337  -2.1736306564   1.5851456616
H   -4.1219523157   3.3194656819  -1.2087161065
H   -5.8336372971  -0.3886753651  -2.4862568628
H    1.9465115420  -1.9602700165  -0.5031407143
H   -4.2638211169   4.1774863637  -3.5104582660
H   -5.9726350466   0.4669988966  -4.7878568081
H   -8.8785421237  -1.9479063723   3.3777627112
H   -8.3293698457  -0.3492248045   2.8955677893
H   -7.7429584401  -1.0716218970   4.3961643631
H   -5.6846973281  -3.7805634567   2.6905585836
H   -7.3052364842  -3.9179648222   3.3552582156
H   -6.0569907604  -3.0795033501   4.2718267236
H   -5.1869132230   2.7557907550  -5.3143012628
H    4.9105383377  -3.9878125133  -1.5692454200
H    7.1166030814  -3.0004883048  -1.9787184064
H    6.6346504021   0.9580266788   0.3919591891
H    6.6741012682   2.4960363110  -0.5121362913
H    2.8202062978   1.6574302796   2.9055679588
H    5.0553796647   3.7333921641   3.1763881160
H    4.9094040361   2.2517472206   4.1283366235
H    3.6935154327   3.5150720449   4.2719627122
H    3.3428264947   4.2099721043   1.2884299330
H    2.0046714799   3.9005542643   2.3855877190
H    2.1295366870   2.9907189335   0.8852947286
H    9.5013644915  -0.2701166640  -2.2820536495
H    8.9967271477  -1.6994938156  -1.3627958825
H    8.6091013341  -1.5666488925  -3.0972044649
*