! 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    1.8472115424  -1.7774497121   0.9072950113
O    1.7802192867  -1.3498383264   2.2859483669
O    2.3684394992  -3.0884008414   0.5982576200
O    1.4272897141   2.8142169629  -0.0560300829
O    0.5878021367   1.1496347214   1.1857019244
O    0.8883771896  -2.0891463117  -1.8281081641
O   -2.9591594132   0.2392826167   2.5504714613
O   -4.8502247130   1.4725863447  -1.5034271063
N    3.8480251887  -0.8527099095  -0.7518671931
N    0.3060415068  -1.6379808977   0.3190215053
N    4.3217319995   0.2367710405  -1.3409472137
N   -1.1437068601  -1.1844827331  -1.4415998576
N   -2.0576534469  -0.5135068895   0.5867968363
N   -3.0028059772   0.1257335923  -1.4791782616
C    2.7456648107  -0.5802458956  -0.0311248233
C    2.4946238728   0.7797965366  -0.1650038822
C    3.5199322296   1.2246984340  -1.0061607301
C    4.5289329139  -2.1144135972  -0.9914136249
C    1.4033317189   1.5739674496   0.4028495042
C    0.0703462221  -1.6715997520  -1.0344107299
C    0.3874124802   3.7182991446   0.3630855540
C   -2.1073872035  -0.4918414488  -0.7326623951
C   -0.9031155358   3.4902032231  -0.3869568528
C   -2.9743700633   0.2036954918   1.2298351542
C   -3.9229782675   0.8205630950  -0.8237569339
C   -3.9592536057   0.9115652987   0.5625595719
C   -1.9606581536  -0.4971636909   3.2549035676
C   -4.8332653606   1.4203441301  -2.9286893477
H    3.7047033278   2.2225660095  -1.3689101713
H   -0.4044286220  -1.1774582587   0.9077111896
H    5.3926648202  -1.8889224508  -1.6060163143
H    3.8825473032  -2.8040875947  -1.5251427083
H    4.8652329299  -2.5606602722  -0.0613550937
H    0.7876131915   4.7054283376   0.1442748483
H    0.2421734865   3.6464994513   1.4406330327
H   -1.3678410142   2.5393213727  -0.1320380825
H   -1.6063017276   4.2801083986  -0.1232835029
H   -0.7503423397   3.5279827749  -1.4646103965
H   -4.7062248874   1.4915033649   1.0839785315
H   -2.1616025193  -0.3289877068   4.3090012890
H   -2.0264493432  -1.5651585408   3.0480338661
H   -0.9582912401  -0.1354787428   3.0265282546
H   -4.9755862049   0.4048291809  -3.2962496352
H   -5.6666476961   2.0372890000  -3.2521762570
H   -3.9083200739   1.8263873024  -3.3365413269
H   -1.2690051833  -1.1827708060  -2.4459132225
*