! 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   -1.6745859795  -1.2982383354  -0.1652749555
O   -0.5908551153  -0.6789669137   0.9021300744
O   -1.5654316945  -2.7195032938   0.0503737465
O   -1.3946834574  -0.7328218741  -1.4619356280
N    1.8923283848   2.3672675159  -0.0480576034
N   -0.2817492338   1.4910638828   0.2585360660
N   -3.1392191075  -0.8125664507   0.3479801143
N    0.0409108741   3.6765225916  -0.3830891181
C    2.1870308280  -1.2841615870   0.8712214759
C    2.2597210550  -2.1645643294  -0.3797075670
C    1.6242790851   0.0761234687   0.5824752246
C    2.7472224078  -3.5814156654  -0.0971877428
C    2.4151656272   1.1932547363   0.2728244635
C    0.2664632280   0.3391924747   0.5464106542
C    4.1940365886  -3.6579877792   0.3692700600
C    0.5596767575   2.4735740972  -0.0596806071
C    3.9064117485   1.1001212273   0.2888707264
C   -1.3395330437   3.8456380019  -0.7888343139
C   -3.4828153313   0.5972333925   0.1707570082
C   -3.5962229339  -1.3687152650   1.6216976375
C   -1.6539341300   3.2543375247  -2.1535071246
H    1.5818046594  -1.7888001469   1.6274156290
H    3.1798710818  -1.1777107411   1.3106684873
H    2.9108971954  -1.6925911374  -1.1226636910
H    1.2692812334  -2.2166566992  -0.8390121873
H    2.0946647833  -4.0439588141   0.6496564841
H    2.6344414865  -4.1770432371  -1.0064274403
H    4.3486868832  -3.1564301667   1.3255260817
H    4.5103208141  -4.6939661269   0.4972938827
H    4.8670571661  -3.1973577086  -0.3567254543
H    4.2722011198   0.8784122073   1.2930222018
H    4.3525657001   2.0367460019  -0.0358515735
H    4.2657580326   0.3034131524  -0.3637004550
H    0.7042759514   4.3307401493  -0.7667412578
H   -1.9895152218   3.4123749497  -0.0298240950
H   -1.5395795206   4.9160598663  -0.7930759659
H   -4.5643564582   0.6759483365   0.2538423320
H   -3.1985851484   0.9497113740  -0.8152553907
H   -3.0252524061   1.2337863899   0.9281074980
H   -3.4440906813  -2.4426794042   1.6594431026
H   -3.1097634014  -0.9013393508   2.4800585846
H   -4.6658652509  -1.1865788441   1.6911837412
H   -2.7032776134   3.4147445339  -2.4037714963
H   -1.4645482933   2.1809218626  -2.1770746024
H   -1.0505861394   3.7227822060  -2.9323348208
*