! 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   -3.8043169005   1.8241417102  -1.3510837513
S   -0.3883410152   1.4377663749  -0.5664209667
O   -5.2315007932   1.9896906534  -1.0807908865
O   -3.0176891646   3.0263347567  -1.5987287773
O   -0.7328145608   1.4255913284  -1.9693236307
O    0.1796578462   2.6293674732   0.0302212915
O   -0.6572554120  -1.4130252443  -1.0043571997
O    5.3898884390  -3.7685322732   1.0443593270
O    4.6972850470   0.8119685367   1.3551752510
N   -1.3689270300   0.4456549902   1.6039337078
N    0.7093965271   0.2387087851  -0.2720838854
N    1.3975230696  -1.9772993499  -0.2451838386
N    3.3842499266  -2.8792744315   0.4015164063
N    3.0386787819  -0.5526339450   0.5754462640
C   -3.1295589493   1.0098901101   0.1020662507
C   -3.6498526760   0.6500711089  -2.6910719045
C   -1.7875866357   0.9125846899   0.4509614547
C   -4.0553810237   0.5283817065   1.0209931584
C   -4.2466089354  -0.6993462836  -2.3509765366
C   -3.6161510339  -0.0003419930   2.2196568413
C   -2.2579034744  -0.0033596046   2.4784926468
C    0.4126006969  -1.0703338974  -0.5413561418
C    2.6637587812  -1.7822815212   0.2683960965
C    4.6095447109  -2.7140356106   0.8814363413
C    4.2723743126  -0.4012586436   1.0470142115
C    5.1300141130  -1.4718933399   1.2258718941
C    4.8879073752  -5.0619683493   0.7142329089
C    3.8236765974   1.9211077775   1.1508371715
H   -2.5981761962   0.5759873264  -2.9489584909
H   -4.1745032563   1.1322288872  -3.5194992479
H   -5.1135903466   0.5673871729   0.8077321921
H   -5.2887273632  -0.6290166409  -2.0460026311
H   -3.6802228833  -1.2090688332  -1.5727540672
H   -4.2046509727  -1.3227095547  -3.2427619215
H   -4.3167087297  -0.3876988036   2.9441384648
H    1.6052307922   0.4467940399   0.1945859674
H   -1.8684117449  -0.3770404169   3.4156560368
H    1.1575939563  -2.9385573809  -0.4499198500
H    6.1324177257  -1.3514980124   1.6089337832
H    4.0239733475  -5.3259586821   1.3230023024
H    5.6990014065  -5.7524643565   0.9274442440
H    4.6233899099  -5.1352333782  -0.3398643644
H    2.9268745551   1.8462883388   1.7663282747
H    3.5496623341   2.0291565904   0.1011564639
H    4.3855909299   2.7984561586   1.4576956952
*