! 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    2.0050730438  -1.7856991389   1.3353041560
F    1.5712503211   2.7660596599   2.0365639359
O    0.9782560557   2.1062044987  -0.6198475658
O    2.1044710276  -0.8812179018   2.4668132549
O    2.4951557944  -3.1393345518   1.4698546532
O   -1.4174800372   2.1099780384  -3.2675293894
O   -0.1118415007   0.3800403812  -1.5311344395
O    0.5552993504  -3.1125719913  -0.8635114270
O   -2.4700389916   0.9987057569   2.8009893149
O   -5.4041749977   0.0592799516  -0.6655484612
N    3.1077945586   0.7413326427  -1.5916745295
N    0.3838488208  -1.8003443661   0.9814085791
N   -1.4492185186  -2.1843285338  -0.3853080167
N   -1.9266693256  -0.5826118114   1.2361848213
N   -3.4370630005  -1.0927577857  -0.5040977184
C    1.6715836767   1.2392568039   0.2633418349
C    2.5404752173   0.2603571426  -0.4980913237
C    2.4920203112   2.1093163117   1.2127264807
C    2.7574940098  -1.0631223487  -0.1002949401
C    3.3855030058   3.1374595968   0.5686414811
C    3.5790197324  -1.8809217474  -0.8629183593
C    4.1681902484  -1.3556103366  -1.9961828512
C    3.8956321012  -0.0392132830  -2.3190963559
C    0.1027083724   1.5615901459  -1.4610265734
C   -0.1172006106  -2.4070558084  -0.1422185292
C   -0.5639435951   2.6314646126  -2.2943754315
C   -2.2975607779  -1.2358512153   0.1460933838
C   -2.6843694662   1.7087420248  -2.7846289146
C   -2.7792456132   0.3231726772   1.7080388126
C   -4.2651713482  -0.1696371005  -0.0345519749
C   -3.9916692529   0.5893162133   1.0960658924
C   -1.2149277727   0.7731563598   3.4359383222
C   -5.7058998755  -0.6843524758  -1.8444295525
H    0.9361038426   0.7075595880   0.8674117484
H    3.0799517300   1.4474416569   1.8495935694
H    4.1625485775   2.6560077268  -0.0212007414
H    2.8377960154   3.8209908267  -0.0781534205
H    3.8818788601   3.7199464532   1.3441728069
H    3.7581945435  -2.9091649862  -0.5850873982
H    4.8146918042  -1.9566666075  -2.6180663467
H   -0.2532932344  -1.1840547317   1.5090064429
H    4.3258787205   0.4086674862  -3.2059727931
H    0.2168060939   3.2041075844  -2.8018470157
H   -1.0757679309   3.3296441237  -1.6179128475
H   -3.1462736062   2.4822776515  -2.1619470846
H   -3.3240805372   1.5421220130  -3.6502606947
H   -2.6330101215   0.7805737068  -2.2129187161
H   -4.6756191922   1.3355240466   1.4723132208
H   -1.2426943865   1.3509579013   4.3553199755
H   -1.0632841034  -0.2765004657   3.6850605283
H   -0.3888734328   1.1392518628   2.8256374078
H   -4.9565752799  -0.5352666051  -2.6218230609
H   -5.7989879304  -1.7494551651  -1.6358129713
H   -6.6613987376  -0.3034739315  -2.1932377849
H   -1.7939107844  -2.6368809134  -1.2217045581
*