! 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   -0.0001872481  -3.0362503531  -0.1110697343
O   -0.7212897111  -3.4954901116  -1.2983065039
O   -1.2430928491  -2.3132136723   0.7694133873
O   -0.4268534458   1.3531203528   0.9598251391
O    2.3115427084  -1.7240428962   1.0686090155
O   -0.8258727150   1.2300790870  -3.4776246935
O    1.9615442789   4.4491721871  -1.6288864465
N   -2.5046397453   0.5189492325   0.6256230040
N    0.7871458843  -1.6440062590  -0.6088451308
N   -0.5505355514  -2.7572340614   2.9045781435
N    2.2622051511   0.1155458294  -0.2429298017
N    0.7305533238   0.6406556532  -1.9102864305
N    2.1364986590   2.2736164185  -0.9500178821
C   -0.9175705803  -1.8594764021   2.0192163601
C   -1.0093604417  -0.4937516507   2.2680858901
C   -1.3024517022   0.5306225330   1.2146343531
C   -0.6668217812  -0.0682928786   3.5451946083
C   -0.2868079126  -1.0008836553   4.4951417516
C   -0.2397804202  -2.3334778175   4.1246861188
C   -3.5968936557  -0.3589196995   0.9883293990
C   -2.8091196852   1.4476725190  -0.4439488530
C    1.8113404045  -1.1233412384   0.1375592775
C    1.6677769254   1.0464737578  -1.0709790335
C    0.1486678753   1.5761614971  -2.6508046344
C    1.5566053423   3.1924920353  -1.7078532602
C    0.5225722685   2.9067726200  -2.5920561513
C   -1.2333067448  -0.1337064157  -3.5329230807
C    3.0043809412   4.7849159765  -0.7164568014
H   -0.7041351669   0.9839938237   3.7940023454
H    0.3879636498  -1.0485388492  -1.3513373723
H    0.0589767642  -3.0925364624   4.8359151406
H   -4.5074315113   0.2314850956   1.0934628953
H   -3.7737025924  -1.1162324809   0.2239009250
H   -3.4237407235  -0.8518724359   1.9399034157
H   -3.5975679277   2.1372590723  -0.1372796102
H   -3.1648499770   0.9046840243  -1.3211608841
H   -1.9350828904   2.0298877565  -0.7143535706
H    2.9914410591   0.4845081412   0.3525392856
H    0.0492425374   3.6682774117  -3.1940950787
H   -0.4319307648  -0.7806656510  -3.8895687600
H   -2.0573806593  -0.1671390673  -4.2394455492
H   -1.5911699905  -0.4944665769  -2.5674639318
H    3.9361011463   4.2778269304  -0.9646222198
H    2.7305644845   4.5536419058   0.3120906541
H    3.1452475334   5.8573656678  -0.8158105122
H   -0.0239558268  -0.7015786315   5.4992997087
*