! 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   -1.7900147449   0.9300228590   1.2425655049
F    1.3610427907  -1.3788320233  -1.7906448099
F    1.3251280553  -3.0824885820  -0.4797705606
F    0.5966728531  -3.2653248210  -2.4967894859
O   -2.9412115886   1.7464458341   0.9274513419
O   -1.4548997129   0.6260025331   2.6185205756
O   -4.2448129087  -0.5694823599   1.9509900252
O   -5.4475467407  -0.8574830966   0.0807239908
O   -1.2478304825   1.8879374450  -1.4876526124
O    5.5303293715   1.7102756908  -1.4971022762
O    3.4210371707   0.8208676887   2.5409372534
N   -0.7538313016  -1.0010914047  -0.1845781500
N   -0.4194198008   1.6150963469   0.6172939324
N    0.9874343687   1.9752070974  -1.1993370538
N    3.2519428799   1.8369137211  -1.3569599520
N    2.1898955576   1.3898467451   0.7007794557
C   -1.9031192864  -0.6066767593   0.2981154174
C   -3.1083558822  -1.2568095190   0.0631579790
C   -0.7244453406  -2.0650170757  -0.9670058345
C   -3.0692622548  -2.3537676967  -0.7846868036
C   -1.8596352630  -2.7738058934  -1.3136329638
C   -4.4037421413  -0.8614266754   0.6806530410
C    0.6506660935  -2.4511916393  -1.4441604228
C   -0.2954159003   1.8216028420  -0.7410007608
C    2.1931088618   1.7154413460  -0.5800413218
C    4.4241271054   1.6056400344  -0.7811958700
C    3.3715628885   1.1557768342   1.2636229676
C    4.5570403178   1.2527862824   0.5566172373
C   -5.3787490859  -0.0702411039   2.6698659895
C    5.4354459164   2.0659788774  -2.8746520115
C    2.2022688520   0.7093614923   3.2735551362
H   -3.9769646229  -2.8910358384  -1.0222558591
H   -1.8251765044  -3.6290056341  -1.9718950037
H    1.0507534854   2.1791310896  -2.1883590263
H    5.5183690909   1.0687907685   1.0131202972
H   -6.1693383127  -0.8171310302   2.7176308741
H   -5.0214025052   0.1447587891   3.6715344788
H   -5.7604882040   0.8423474404   2.2144501390
H    6.4584522784   2.0958464955  -3.2389819820
H    4.9796294347   3.0464509660  -3.0086502366
H    4.8743123801   1.3255459767  -3.4440053008
H    1.5601974515  -0.0731747253   2.8682305318
H    2.4914887097   0.4359910566   4.2843231678
H    1.6630082364   1.6562605383   3.3049689874
H    0.4671442694   1.4228988614   1.1140599420
*