! 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   -1.5291440331   1.5277116142   1.1857036505
O   -1.0005634097   1.0467003882   2.4434685114
O   -2.0891343720   2.8574965624   1.1071665883
O   -1.4759370957   1.9684435892  -1.7073378627
O    3.7560155672  -0.0003278081   1.1518773012
O    4.8039893024  -0.0170033200  -3.3692068106
N   -3.9475851535   0.6843093040   0.1360455599
N   -0.2696706757   1.3863998576   0.1231979007
N   -4.6565230343  -0.4042133286  -0.0989829035
N   -1.7571910783  -3.0693188491   1.6291016508
N   -0.2660684904  -1.5641174176   1.0409661694
N   -0.5306822304  -3.4687161271   1.8274479105
N    0.6655888687   1.3231716672  -2.0023284494
N    0.3699227347  -2.5945319351   1.4919566184
N    2.2009465513   0.6585900248  -0.3898914699
N    2.7288371500   0.6614482588  -2.6900094853
C   -2.7253200098   0.3733541308   0.6226641668
C   -2.6525123237  -1.0080947211   0.7042491616
C   -3.8984175266  -1.4306742110   0.2327861418
C   -1.5684323510  -1.8623797931   1.1328719899
C   -4.5474671227   1.9785231632  -0.1360614245
C   -0.4292326822   1.5886867750  -1.2218919632
C    1.9213329994   0.8592988338  -1.6647470856
C   -0.1833398367  -4.7533478609   2.3984545778
C    3.4206172061   0.2111550033  -0.1093773356
C    3.9400870507   0.2106425669  -2.3942039494
C    4.3604147096  -0.0400373363  -1.0935755419
C    2.8028080888   0.2754505841   2.1774579556
C    4.4072086958   0.2219809426  -4.7178528868
H   -4.2570858873  -2.4405984199   0.1168235457
H    0.5961924963   0.9294053203   0.4434468445
H   -4.7393827254   2.5214655653   0.7849438821
H   -5.4905637232   1.7869850038  -0.6352300380
H   -3.9147930813   2.5684238653  -0.7895602705
H    0.5029152790  -5.2720594825   1.7363442152
H   -1.0907553517  -5.3342261994   2.5104058309
H    0.2807057489  -4.6102100841   3.3701590255
H    5.3510055762  -0.4053804557  -0.8663672942
H    1.9214015207  -0.3578636726   2.0860164173
H    2.5062440737   1.3243789528   2.1810580128
H    3.3049799625   0.0475283907   3.1132783994
H    4.1538006956   1.2682826406  -4.8846193743
H    3.5640007887  -0.4043148248  -5.0069269876
H    5.2689875386  -0.0377933675  -5.3260550883
H    0.5125109070   1.4663908962  -2.9918910196
*