! 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    1.1169521575   1.5564916328   1.6539465370
F    0.3320862897  -3.0268013968  -1.3395608489
F    1.5243391261  -3.7044529558   0.3153144170
F    2.0682717139  -4.2474699553  -1.6948893417
O    1.1457884839   0.3755694230   2.4983618946
O    1.0653098915   2.8573379052   2.2884313212
O   -0.0357442833   3.2512307038  -0.4781166647
O   -3.1372300321  -1.9927167668   1.1048210067
N   -0.2521939589   1.3384179768   0.7243407652
N   -1.9233923512   2.0405103597  -0.7336254057
N   -3.9953663525   1.1721433120  -1.1079746988
N   -2.4658980902   0.0031172704   0.2417612089
N   -4.6089170254  -0.8824538106  -0.1388808059
C    2.7526476042   0.3933215309  -0.2721973135
C    1.9295499186  -0.8691464529  -0.2028305859
C    2.4506853319   1.5356677179   0.4887198407
C    2.4546772469  -2.0128550510  -1.0607272359
C    3.8482565740   0.4942592727  -1.1232571228
C    3.1927903013   2.7055337072   0.3977170436
C    1.5988340817  -3.2428743924  -0.9436227109
C    4.6025957473   1.6556777256  -1.2172836279
C    4.2781996382   2.7660724837  -0.4591968224
C   -0.6832679323   2.2736598285  -0.1744151182
C   -2.8208235439   1.0307785701  -0.5182207487
C   -4.8617786335   0.1887798054  -0.8791803114
C   -3.3963227226  -0.9252732004   0.3877857429
C   -6.1969852874   0.2892963077  -1.5198917017
C   -1.8402383635  -2.1483398512   1.6798306238
H    1.8723208256  -1.1973905732   0.8343598530
H    0.9105035833  -0.6289008627  -0.5166122310
H    2.4841876665  -1.7347170079  -2.1155623500
H    3.4691518242  -2.2864897512  -0.7645623544
H    4.1333142404  -0.3475879557  -1.7374473846
H    2.9340086895   3.5714604125   0.9887244547
H    5.4465334258   1.6856658367  -1.8929647499
H    4.8573909926   3.6756810742  -0.5312575937
H   -0.8602956429   0.5323131190   0.9168833143
H   -2.2391056600   2.7694786000  -1.3610522771
H   -6.1449412724  -0.1384414548  -2.5237432379
H   -6.9461854327  -0.2662930015  -0.9618962659
H   -6.5084037844   1.3260638395  -1.6222579733
H   -1.0711113792  -2.2017323150   0.9100342220
H   -1.8669796109  -3.0918060905   2.2160550229
H   -1.6110459845  -1.3474305363   2.3821981986
*