! 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    2.4881048417   0.6771943818  -1.4754270679
O    2.7356238203   0.2577914362   0.0663149052
O    0.5365325191  -1.1424737127   0.8853912234
O    2.3506789349   2.1083052322  -1.5588955074
O    3.5154717987  -0.0201634575  -2.1897573370
O   -2.2211854729   2.3883805354   0.0209590477
O   -4.6091402625  -1.5616183737   0.4838244149
O    1.5256105378  -2.1200151992  -2.1038109309
N    0.9933870321   0.0888500020  -1.8249325517
N   -0.6369961438  -1.5574268002  -1.7661820644
N   -1.4441529133   0.4572641088  -0.9323904874
N   -2.6268326553  -1.5650120995  -0.6563542918
C    1.8884182497   0.8038705952   1.0275826935
C    0.7965027114   0.0529592143   1.4576088135
C    2.1586879430   2.0552257995   1.5567496599
C   -0.0375029323   0.5881216431   2.4332433113
C    1.3216535226   2.5733400276   2.5321533399
C    0.2215212223   1.8422314978   2.9620126073
C    0.7682078893  -2.3080197672   1.6839907823
C    0.7008941594  -1.2639596031  -1.8879385762
C   -1.6063734605  -0.8468238742  -1.0820367196
C    2.2368451163  -2.6390208316   1.8043823511
C   -2.3611797279   1.0947736567  -0.2106115123
C   -3.5550812483  -0.9079469471   0.0255443345
C   -3.4717413028   0.4505178505   0.3054356425
C   -1.0463653134   3.0530108769  -0.4356914397
C   -4.7039510706  -2.9670132515   0.2628186717
H    3.0215939923   2.6125712672   1.2183058066
H   -0.9000414285   0.0222464625   2.7626747559
H    1.5245587785   3.5505704679   2.9471983055
H   -0.4413101953   2.2507110489   3.7125549819
H    0.2331100916  -3.1120481842   1.1802208780
H    0.3141672008  -2.1811158490   2.6712439533
H    0.1947321610   0.6981407056  -1.5681899892
H   -0.8383206714  -2.5445744094  -1.8594437526
H    2.7910199950  -1.8633524441   2.3348339050
H    2.3500473349  -3.5642877838   2.3701199934
H    2.6910246513  -2.7856887066   0.8245411986
H   -4.2210683371   0.9681824735   0.8857759285
H   -1.1534145788   4.0882573523  -0.1244484485
H   -0.1477768891   2.6427082288   0.0252996512
H   -0.9569249921   3.0179751452  -1.5214312255
H   -4.7491371414  -3.2068842675  -0.7988270399
H   -3.8724474231  -3.5030046372   0.7192883441
H   -5.6309345257  -3.2753948812   0.7380214547
*