! 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   -1.7639625371   1.3979153145  -0.1275190164
F    0.4967582109  -2.6724547251  -2.6373054028
F    1.3155847623  -2.5394516675  -0.6542702699
F    0.2172504643  -4.2933403877  -1.2482713157
O   -1.6834159081   2.0443756354  -1.4209370311
O   -2.7206628741   1.8533194354   0.8578860029
O   -4.9045636489  -0.4700629452   1.4609863248
O   -4.9974352827   0.5164557988  -0.5514795645
O   -0.6787659916   0.1523020522   2.2723938016
O    3.1919802627   2.9282730708  -1.7987401065
O    6.0004159972   0.7626243179   1.1955013818
N   -0.9408031936  -1.0058780557  -0.7541397524
N   -0.2279364134   1.4708105269   0.4803363851
N    1.4818462551   0.5964245506   1.7899990848
N    2.3164685167   1.7708705125  -0.0325830092
N    3.7363078618   0.6752255073   1.5004519444
C   -2.0096920193  -0.3680746011  -0.3500774008
C   -3.2241575030  -0.9710584492  -0.0619709061
C   -1.0060320794  -2.3195646361  -0.8774353818
C   -3.2738940698  -2.3525532202  -0.1805916544
C   -2.1478558031  -3.0461668521  -0.5915969255
C   -4.4666464916  -0.2041010504   0.2531816549
C    0.2663970999  -2.9665163543  -1.3551130029
C    0.1355482194   0.7061058006   1.5633773410
C    2.5547264173   1.0405635972   1.0427685062
C    3.3760963640   2.1899786018  -0.7185134896
C    4.7833248494   1.0956538004   0.8028766288
C    4.6698022809   1.8798711134  -0.3390511672
C   -6.1209272705   0.1683358588   1.8751963535
C    1.8604688617   3.2447384394  -2.2016544100
C    6.1579490806  -0.0655603467   2.3457861031
H   -4.1866404549  -2.8891679795   0.0380450792
H   -2.1808290102  -4.1215930528  -0.6810460579
H    1.7230105375   0.0375388865   2.5981046166
H    5.5313493253   2.2200711947  -0.8943525192
H   -6.9578492716  -0.1442821555   1.2528124518
H   -6.2878593188  -0.1522081519   2.8982004917
H   -6.0231112092   1.2524939571   1.8452717680
H    1.2969977514   2.3486226113  -2.4639004268
H    1.9620986696   3.8653014310  -3.0874598791
H    1.3297097355   3.8095101949  -1.4347053846
H    5.7702715047   0.4134707175   3.2440789953
H    5.6750673907  -1.0332160843   2.2145200853
H    7.2287394131  -0.2133134466   2.4538946442
H    0.5346571254   1.8094903828  -0.1281015670
*