! 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   -2.5146918578   0.7032466598  -0.9483620105
O    4.6031115718  -0.5586278263  -0.6140742077
O   -2.8143399516   0.3941373592  -2.3293279279
O   -3.1021387926   1.8768496160  -0.3307416089
O    1.2293612052   2.4217836789   0.1088461572
O   -0.2774444175  -1.0969088520  -1.6121311783
O   -1.6010729344   1.1014444405   2.0518404299
O   -3.6296694321   1.0575735436   2.9911235963
N    3.1754082230   1.1690215806  -0.1200960363
N    1.3400034847   0.2650560903  -0.7893671791
N   -0.8661183431   0.9415100687  -0.8009982674
N    2.3211803613  -0.6706732034  -1.0255927829
C   -2.8849211927  -0.7213884074   0.0390485169
C    3.3893920766  -0.0884038061  -0.6124448373
C   -3.0422713008  -0.6233854028   1.4239718577
C    1.8412906193   1.4214515429  -0.2211153508
C    0.0278521826  -0.0435176770  -1.1131212124
C    4.7898349543  -1.9071690372  -1.0965879528
C   -3.1358325395  -1.9112836968  -0.6272081954
C    6.2712900152  -2.1845064395  -1.1481093602
C    4.1740049759   2.0701952397   0.4143513267
C   -3.4586843582  -1.7472072970   2.1238720096
C   -3.5234841502  -3.0300761266   0.0936490616
C   -3.6833875436  -2.9477568558   1.4660823095
C   -2.8096798047   0.6130529545   2.2280935114
C    7.0241035673  -1.3089980818  -2.1378060450
C   -1.2706877722   2.3126348039   2.7419539174
H   -0.5537684766   1.7918591667  -0.3300920761
H    4.3395012569  -1.9994504481  -2.0873820668
H    4.2796222079  -2.5941041165  -0.4187133097
H   -3.0423508356  -1.9768339183  -1.7006771361
H    6.6996619683  -2.0930578836  -0.1471788987
H    6.3752898413  -3.2347686668  -1.4293924067
H    4.9135619218   2.3121837946  -0.3445731550
H    3.6818326353   2.9862316693   0.7252893531
H    4.6644405923   1.6271522224   1.2772432141
H   -3.5921217512  -1.6910379393   3.1956062146
H   -3.7109135956  -3.9588994113  -0.4260756446
H   -3.9926399817  -3.8158893981   2.0311098265
H    6.9921133868  -0.2552191354  -1.8606564894
H    8.0732388131  -1.5994415894  -2.1889667334
H    6.6077514262  -1.4023110538  -3.1423282085
H   -1.3115838423   2.1728969740   3.8211229617
H   -1.9355014302   3.1249571044   2.4513964059
H   -0.2542171122   2.5537623633   2.4485315923
*