! 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    2.2200869192   1.5613968399   0.2554646444
O    2.3713041919   0.8867214962  -1.2013525493
O    0.5365940737  -1.0030817060  -1.4659949959
O    3.3306587121   1.1699479054   1.0782986981
O    1.9448390728   2.9388520795  -0.0498417054
O   -2.9378313437   2.9699871648  -0.0466005556
O   -5.2078823485  -0.7459615441   1.5558282058
O    1.5709009491  -1.0594666099   1.6340376263
N    0.8183362359   0.9621579107   0.8674941514
N   -0.6475347936  -0.6657009022   1.6223519892
N   -1.7770201131   1.1757311375   0.7668258585
N   -2.9219515667  -0.7169332733   1.5869225046
C    2.7902557407  -0.4388963524  -1.3170152866
C    1.8121963015  -1.4210788205  -1.4961574747
C    4.1368635776  -0.7349160837  -1.3140821235
C    2.2347875456  -2.7360414464  -1.6627555181
C    4.5452168973  -2.0504824738  -1.4846235574
C    3.5903338271  -3.0398371774  -1.6534437558
C   -0.5187586216  -1.9325370389  -1.7078071235
C    0.6575261573  -0.3092573702   1.3797962070
C   -1.8309214886  -0.0315109881   1.3038476437
C   -0.6742914500  -2.2810435994  -3.1713038567
C   -2.9383077244   1.7619209338   0.4872639109
C   -4.0722316689  -0.1207575232   1.3016034866
C   -4.1517629977   1.1481693347   0.7398134461
C   -1.6904303382   3.6096600242  -0.3105779106
C   -5.1711940009  -2.0557161662   2.1186436574
H    4.8625378349   0.0579642392  -1.1908468610
H    1.5223951066  -3.5372880649  -1.7998577734
H    5.5983359838  -2.2933080348  -1.4862547272
H    3.8948287603  -4.0691419743  -1.7865883835
H   -1.4175099048  -1.4273190884  -1.3558571163
H   -0.3915520230  -2.8259666617  -1.0906586318
H   -0.0573140298   1.4626586407   0.6276523439
H   -0.7521085526  -1.5867498124   2.0277775284
H    0.1902058858  -2.8036575818  -3.5800512952
H   -1.5383494610  -2.9355770993  -3.2879753092
H   -0.8494316621  -1.3870348152  -3.7695335005
H   -5.0955357630   1.6225554837   0.5150993393
H   -1.9409172956   4.5833995654  -0.7212593924
H   -1.1096553718   3.7514279620   0.6009226518
H   -1.1055672080   3.0580464824  -1.0468398909
H   -6.2098529413  -2.3487557043   2.2423286912
H   -4.6761553074  -2.7641845381   1.4553816699
H   -4.6788581677  -2.0643111683   3.0902128203
*