! 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    1.9811144415  -1.7760002169   1.3506899397
F    1.6557311084   2.8052302765   1.9692373994
O    1.0890232439   2.1148455329  -0.6826101494
O    2.0646485079  -0.8513088572   2.4673863050
O    2.4529086924  -3.1325114626   1.5224738212
O   -1.5910584883   2.1574714867  -3.0226204530
O   -0.1724731740   0.4279920905  -1.4304976792
O    0.5764836935  -3.1122902994  -0.8702909325
O   -2.5347693109   0.9731615588   2.7454315550
O   -5.4486918987  -0.0416959893  -0.7192676599
N    3.1665638822   0.6718419153  -1.6109033836
N    0.3697141016  -1.7814963752   0.9583510322
N   -1.4365230292  -2.1826683859  -0.4389964437
N   -1.9550053086  -0.5936179607   1.1802970478
N   -3.4404465793  -1.1229740700  -0.5761084186
C    1.7397555356   1.2434012811   0.2284757479
C    2.5867863180   0.2272018227  -0.5080006778
C    2.5707730054   2.1024560564   1.1774194175
C    2.7746448262  -1.0915429901  -0.0812947634
C    3.5143457753   3.0854850671   0.5343151792
C    3.5910853436  -1.9391896277  -0.8165739067
C    4.1992290336  -1.4493623534  -1.9555107689
C    3.9456798003  -0.1384385815  -2.3145263640
C    0.1436718414   1.5878672130  -1.4564132068
C   -0.1099005273  -2.4003779761  -0.1676787034
C   -0.4409796536   2.6274674903  -2.3857337929
C   -2.3046501171  -1.2483944918   0.0842397435
C   -2.7422573851   2.2414554889  -2.2076645382
C   -2.8304818254   0.2878879290   1.6542099286
C   -4.3005305323  -0.2375109238  -0.0933904283
C   -4.0535374330   0.5162707293   1.0477724059
C   -1.2591238903   0.8031073621   3.3565357446
C   -5.7181286953  -0.7698775458  -1.9157260818
H    0.9794814348   0.7448512344   0.8301314889
H    3.1222892800   1.4325725052   1.8381294657
H    4.0121824170   3.6671024779   1.3095857161
H    4.2883877417   2.5635888443  -0.0244609541
H    3.0078087859   3.7732888843  -0.1406634463
H    3.7516398078  -2.9636015682  -0.5144939529
H    4.8437078909  -2.0739231710  -2.5559736959
H   -0.2783864605  -1.1570290985   1.4639548151
H    4.3876467410   0.2802310237  -3.2097666127
H    0.3115560077   2.8446695180  -3.1501398659
H   -0.6129057649   3.5610073960  -1.8363261982
H   -3.0208965309   3.2811667839  -2.0112199504
H   -3.5605997599   1.7599539708  -2.7408629250
H   -2.6130777281   1.7418884489  -1.2437093735
H   -4.7622085580   1.2351179911   1.4314744200
H   -1.0618655513  -0.2370010645   3.6139154809
H   -0.4600304154   1.1937838475   2.7250255977
H   -1.2907678990   1.3894910986   4.2703586999
H   -5.7667084131  -1.8424675693  -1.7320268798
H   -6.6885685192  -0.4214695204  -2.2572224143
H   -4.9751485035  -0.5712328574  -2.6877035548
H   -1.7638070496  -2.6404996438  -1.2793833244
*