! 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
S    2.4975948308  -1.1945093505   1.2340129214
O    3.0655997190  -2.5193854874   1.3756149986
O    2.6595220125  -0.2258062676   2.3025199759
O    1.2529548652  -0.8151114404  -2.5567485672
O   -0.6947895694   0.1780006707  -2.1296001853
O    0.7233967177  -3.2126679378  -0.2030121449
O   -5.0803625412   0.2461483576  -0.3939641631
O   -1.5057324310   2.2696116035   1.7698598381
N    0.8471652783  -1.2966992857   1.0370718095
N   -1.1667971519  -2.0351788495   0.1702546961
N   -3.1341756684  -0.9160517724  -0.0940652943
N   -1.3436870009   0.1067063359   1.0492884055
C    3.0798180563  -0.4772219328  -0.3095605898
C    2.4800000140   0.8793649777  -0.5278562108
C    1.2873218599   1.1255852760  -1.2271823469
C    3.1163311752   1.9519246713   0.0936994559
C    0.7639771332   2.4183490345  -1.2613881127
C    2.6063157081   3.2374724189   0.0260910374
C    1.4181653990   3.4715156059  -0.6480077290
C    0.5035074982   0.1161260356  -1.9941048935
C    0.1893497641  -2.2460383369   0.2971769822
C   -1.9060744454  -0.8887465831   0.3862954470
C   -3.8381918468   0.1970040143   0.0570717744
C   -2.0473004612   1.2275320035   1.1617942128
C   -3.3349212713   1.3398111857   0.6688410036
C    0.6030833769  -1.7985109107  -3.3679950655
C   -5.6338653761  -0.9031234634  -1.0308559166
C   -0.2003363048   2.1403163383   2.3294092727
H    2.8821363057  -1.2073399137  -1.0894867093
H    4.1631181813  -0.4121537445  -0.1864790570
H    4.0361766431   1.7769229160   0.6358375342
H    0.2774795493  -0.4916136939   1.3489544300
H   -0.1594628051   2.6044547710  -1.7918587758
H    3.1310624125   4.0502260509   0.5093275171
H    1.0025888159   4.4682298949  -0.7002740507
H   -1.6436130046  -2.7521568598  -0.3604889992
H   -3.9145621383   2.2456572629   0.7674705749
H   -0.1516087034  -2.3514794536  -2.8121432130
H    0.1445784891  -1.3391219086  -4.2422660545
H    1.3851684271  -2.4798233488  -3.6866493325
H   -6.6463270064  -0.6236936611  -1.3083937471
H   -5.0786486825  -1.1734800078  -1.9282254619
H   -5.6714255711  -1.7586512794  -0.3575360216
H   -0.1810313065   1.4000698078   3.1295772109
H    0.5440131710   1.8886192274   1.5745572131
H    0.0413387784   3.1152499900   2.7430628984
*