! 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   -2.0174879420   0.9478509387   1.4420195729
O   -1.8651182649  -0.1284239716   2.3960813789
O   -2.7008929012   2.1570684261   1.8390350668
O   -1.1320011901   2.7875666670  -0.6403038502
O    5.1761014851   0.5837415433  -1.7385997942
O    3.0953986005  -0.9465588268   2.1171070265
N   -3.8608807721   0.8428952982  -0.6169966988
N   -0.4771557085   1.3095388795   0.9527076547
N   -4.2640073776   0.0869972087  -1.6218060999
N   -1.4082019789  -3.0289034576  -1.0046896541
N   -0.3018252889  -1.6087545661   0.2578464698
N   -0.2613626345  -3.5007469729  -0.5979821915
N    1.0186175375   2.1067836176  -0.6414068905
N    0.4127496268  -2.6802554007   0.1524190140
N    3.0981956481   1.3631218950  -1.1872952710
N    2.0533292785   0.5922278238   0.7831659420
C   -2.7868277861   0.3017535978  -0.0000075484
C   -2.4846154797  -0.8806296116  -0.6590795230
C   -3.4531348073  -0.9506645906  -1.6654546744
C   -1.4157352396  -1.8302551011  -0.4531736878
C   -4.5768798451   2.0768900157  -0.3448501135
C   -0.2551832800   2.1146467964  -0.1369579694
C    2.1022922005   1.3104477791  -0.3227684782
C    0.2133571630  -4.8223378895  -0.9436926444
C    4.1404555381   0.5894977253  -0.9161828738
C    3.0978621425  -0.1904799724   1.0329409897
C    4.2021487956  -0.2367300898   0.1994785102
C    5.1383207639   1.3999598782  -2.9074368979
C    1.9919194691  -0.8659709730   3.0180089436
H   -3.5751244084  -1.7121889246  -2.4184627683
H    0.2784227823   0.6630112564   1.2246627628
H   -3.9001807836   2.9246245407  -0.3462529852
H   -5.1049078877   2.0226732380   0.6028911980
H   -5.2994915097   2.2003433012  -1.1439045341
H    0.2503854956  -4.9208884011  -2.0241090154
H   -0.4542767382  -5.5719671133  -0.5283630292
H    1.2072260943  -4.9465309234  -0.5290730260
H    5.0542497379  -0.8679340368   0.4042099307
H    4.3076913903   1.1321750539  -3.5593547018
H    6.0740316771   1.2106220053  -3.4256801070
H    5.0751163983   2.4584918612  -2.6579280581
H    2.2253741349  -1.5509876130   3.8281271465
H    1.0608410213  -1.1800472646   2.5476416941
H    1.8784641024   0.1388471546   3.4247080764
H    1.1348491854   2.6765376020  -1.4692614522
*