! 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   -1.6407922587   1.7581625501   0.0964617451
O   -3.9775894989  -1.3728818030   0.0407529100
O   -2.4352895335   2.0719375344   1.2620037743
O   -1.2757391746   2.8140892280  -0.8235225079
O   -1.0125288078  -0.6761925167   1.6545845841
O    5.7278408763  -0.1652421200   2.3547125567
O    3.6209297494   3.1877112987  -0.0652614178
N   -2.4500989499   0.5598202284  -0.6619219025
N   -0.1751600412   1.1118047112   0.5295594115
N    1.2194186407  -0.3345459081   1.6890614749
N    3.4680679426  -0.2600643733   2.0191715869
N    2.4065055638   1.4441359698   0.7793601003
C   -4.1516758924  -3.4091429305  -1.0869747541
C   -5.5323831448  -3.6717632722  -0.5380418945
C   -4.3665145244  -4.2629054980   0.1489903150
C   -3.5625807938  -2.0711814323  -0.8822071597
C   -2.4746663245  -1.5908654415  -1.7696423435
C   -1.9235524097  -0.2934254519  -1.6333152168
C   -1.9456481706  -2.4270021050  -2.7581064360
C   -0.8991867646   0.1152382616  -2.4832813259
C   -0.9154445568  -2.0248681527  -3.5842120594
C   -0.3969446376  -0.7472041552  -3.4412167463
C   -0.0604831724  -0.0040553949   1.3163984111
C    2.4141211395   0.3220695040   1.4788505003
C    4.6274168074   0.3587260911   1.8425940488
C    3.5757934031   2.0558662677   0.6162479297
C    4.7529960234   1.5503773921   1.1381976402
C    5.6437869299  -1.3942050045   3.0735611317
C    2.4132215643   3.7200080453  -0.6050437529
H   -3.8993708511  -3.9506782977  -1.9843795950
H   -6.0463948444  -2.8463570792  -0.0642359415
H   -6.1603116370  -4.3166035317  -1.1376363048
H   -4.1700254277  -5.3200482423   0.0337927562
H   -4.0577601077  -3.8420995353   1.0968960204
H   -2.3344512401  -3.4251286947  -2.8879701341
H   -0.4932116035   1.1139732883  -2.4258649153
H   -3.1495219349   0.0898798682  -0.0684661423
H   -0.5270854105  -2.6987544475  -4.3344276138
H    0.4011180048  -0.4065152233  -4.0867331697
H    1.2847943537  -1.1778075386   2.2437187094
H    5.7029582668   2.0467399081   1.0058763678
H    5.2793966322  -2.2049212370   2.4437340807
H    5.0067575546  -1.3049862154   3.9526765162
H    6.6589046885  -1.6166785238   3.3900510589
H    1.6818559790   3.9340039505   0.1745565195
H    1.9799315120   3.0549027552  -1.3524477276
H    2.6929089987   4.6524871028  -1.0865828892
H    0.6867819016   1.6407489551   0.3278297801
*