! 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   -0.0176428340  -3.0612858366  -0.1218995190
O   -0.7649945524  -3.5096092846  -1.2965996666
O   -1.2331913597  -2.3004902753   0.7693317960
O   -0.5147147601   1.4033333297   0.8609679169
O    2.3367802010  -1.7889310182   1.0280870064
O   -0.8713537757   1.2252841656  -3.4265744622
O    1.9029996704   4.4324158477  -1.5367279150
N   -2.5694638615   0.4861411886   0.6167329566
N    0.7964472444  -1.6879777254  -0.6351696634
N   -0.4260204684  -2.6796256309   2.8757258768
N    2.2631969779   0.0725289525  -0.2504089765
N    0.7128944447   0.6170032299  -1.8947145217
N    2.1114321623   2.2433481311  -0.9127065612
C   -0.8625422508  -1.8112862984   1.9922895242
C   -0.9770234656  -0.4429485831   2.2169588358
C   -1.3470640574   0.5512629265   1.1590849631
C   -0.5838109735   0.0183253844   3.4667216836
C   -0.1283396177  -0.8827552563   4.4133810544
C   -0.0615361569  -2.2208928958   4.0672283359
C   -3.6194793311  -0.4117424649   1.0473780702
C   -2.9445398898   1.3797623498  -0.4593670830
C    1.8243372410  -1.1759571640   0.1126263988
C    1.6530464627   1.0147044670  -1.0551943299
C    0.1098305912   1.5630908683  -2.6042167200
C    1.5109718404   3.1731973325  -1.6407852580
C    0.4693071355   2.8962578285  -2.5186191459
C   -1.2552695493  -0.1433648726  -3.5177615716
C    2.9490371921   4.7583119791  -0.6247777817
H   -0.6386473201   1.0741360230   3.6965195792
H    0.3914326992  -1.0786339061  -1.3632592691
H    0.2988553733  -2.9555513588   4.7755478440
H   -4.5419174379   0.1551966575   1.1715959291
H   -3.8031732303  -1.1963241361   0.3139634438
H   -3.3945695734  -0.8687543171   2.0054173885
H   -3.3087761955   0.8061772160  -1.3129676268
H   -2.1024172389   1.9868539838  -0.7716874936
H   -3.7466902285   2.0461917860  -0.1392290720
H    3.0010755278   0.4357334403   0.3380744185
H   -0.0214886394   3.6664141276  -3.0950341063
H   -1.6093788578  -0.5345068889  -2.5625823487
H   -0.4420502579  -0.7677166207  -3.8875579423
H   -2.0768330642  -0.1730931955  -4.2275317745
H    3.0786679980   5.8342557829  -0.7007601230
H    3.8840143893   4.2663864681  -0.8906046431
H    2.6852379676   4.5014861267   0.4006718561
H    0.1777612356  -0.5556535016   5.3961489309
*