! 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   -0.6732341975   1.6092292017  -1.5745420160
S    5.1588879257  -0.1653872629  -0.0421513584
O   -0.1976169824   1.6106492800  -2.9418101615
O   -1.8031313439   2.4446184605  -1.2080938797
O   -1.4174962132   1.3766918439   1.5364842266
O    5.8220744930   0.5513752385   1.0386385260
O    5.8313179363  -1.2881232170  -0.6798600710
O   -1.2306743369   3.5518608959   2.0184321830
O    0.8344342547  -0.9367491334  -1.5820968395
O   -3.6093183882  -5.1220180892   1.4124076205
O   -5.1986869740  -0.9518807196   0.1419118487
N    4.8760120190   0.9336069111  -1.2324529867
N   -1.1519188145   0.0769725036  -1.1606046225
N   -0.8212370926  -2.1612599186  -0.6539583116
N   -2.2056414761  -3.6445501219   0.3754656062
N   -3.0163040948  -1.5172116921  -0.2458550768
C    0.6950835024   2.0093021708  -0.5159526913
C    3.0633416773   2.3900061879  -0.3320182181
C    4.4444480558   2.2891549414  -0.9221583991
C    1.9613172876   1.9725611040  -1.0711918847
C    0.4901399384   2.4870991729   0.7809225360
C    2.8639901487   2.8775847620   0.9499422142
C    1.5897566841   2.9381919807   1.4952264493
C   -0.8245225667   2.5508832868   1.4849058074
C    3.6037363627  -0.7685833791   0.5685567680
C   -0.3054819844  -0.9973889112  -1.1700871388
C   -2.0751005967  -2.4418685383  -0.1518480867
C   -2.6471293341   1.2981992233   2.2653044963
C   -3.4044753926  -3.9395820912   0.8596132858
C   -4.2170601515  -1.8343673045   0.2300907089
C   -4.4801255675  -3.0596837931   0.8143233108
C   -2.5298861233  -6.0510858643   1.4886628877
C   -4.9824571263   0.2587743725  -0.5789921243
H    5.1734459670   2.7523332754  -0.2607898716
H    4.4889371874   2.8388350115  -1.8616146105
H    2.1021019366   1.6265694110  -2.0860306170
H    3.7064191916   3.2199186033   1.5367408437
H    1.4581597719   3.3236487366   2.4970608332
H    4.4712375507   0.5260336286  -2.0681597631
H   -2.1026520179  -0.0663312527  -0.7916809618
H    3.0499858897   0.0291447312   1.0571536699
H    3.8207263233  -1.5523098223   1.2936782970
H    3.0229078818  -1.1819709998  -0.2526500701
H   -2.4937778071   1.5414633144   3.3159829960
H   -2.9760620305   0.2667977397   2.1877636076
H   -3.4029824020   1.9623547239   1.8484317439
H   -5.4547051255  -3.3173053760   1.2017850780
H   -2.9378124262  -6.9320813736   1.9760414376
H   -1.7053707463  -5.6616007356   2.0849023654
H   -2.1638515728  -6.3259910832   0.5001529754
H   -5.9358721706   0.7790583358  -0.5739370840
H   -4.2395564443   0.8960311340  -0.0980896011
H   -4.6870073884   0.0668001407  -1.6104337888
H   -0.1626477423  -2.9282640776  -0.6198921035
*