! 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    2.2806409151   1.8125357228  -0.1393026826
O    2.8287284849   0.2942326196  -0.2216214524
O    0.8030805488  -1.3855984611   0.0871250582
O    2.6670469652   2.2316015326   1.1798109145
O    2.6923204827   2.5309171591  -1.3131668142
O   -1.1809716902   0.5301073439   3.6665398411
O   -4.8096305283  -1.1311364499   1.2973695932
O    0.1768343719   1.6344647419  -2.3634343971
N    0.6465752047   1.6536265635  -0.1158600382
N   -1.4122302574   0.9592086638  -0.9168372580
N   -1.2853435993   0.7782397036   1.3964901583
N   -3.1180806723  -0.0736482839   0.1808716721
C    2.4391345401  -0.4840550365  -1.3114556304
C    1.3807004290  -1.3793383898  -1.1249587097
C    3.1111377071  -0.3814823051  -2.5122469715
C    0.9953329950  -2.1634987665  -2.2088542256
C    2.7227766449  -1.1767590500  -3.5796729058
C    1.6621161692  -2.0547083950  -3.4214102297
C   -0.1376698002  -2.4085017703   0.4110197282
C   -0.1555697835   1.4280546236  -1.2203354837
C   -1.9521470207   0.5351201858   0.2808189796
C    0.5132201537  -3.7529567518   0.6463601824
C   -1.8236575178   0.3344440456   2.5289359038
C   -3.6491272844  -0.5006280457   1.3190448990
C   -3.0378521324  -0.3276777482   2.5560164062
C    0.1096400853   1.1367699632   3.6347520511
C   -5.4500953452  -1.3686846056   0.0453922922
H    3.9410750326   0.3055052760  -2.6088199453
H    0.1755411089  -2.8632733646  -2.1246336478
H    3.2461324813  -1.1082003429  -4.5228078073
H    1.3446993354  -2.6749888701  -4.2486942554
H   -0.9192619171  -2.4706961092  -0.3510762373
H   -0.6105878519  -2.0673397036   1.3311354047
H    0.2192226030   1.3944186117   0.7946813233
H   -1.9927072246   0.7929972773  -1.7284886665
H   -0.2510812224  -4.4657062181   0.9565553246
H    0.9942532519  -4.1554085472  -0.2449061310
H    1.2568188932  -3.6931151601   1.4408905495
H   -3.4764793365  -0.6919233981   3.4731317103
H    0.8201647965   0.5332719659   3.0686441187
H    0.0715974987   2.1486570037   3.2320604195
H    0.4383561365   1.1825635474   4.6688691375
H   -6.3645567271  -1.9045512601   0.2832959336
H   -5.7019269569  -0.4384304037  -0.4620959029
H   -4.8350340191  -1.9840812676  -0.6103106746
*