! 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   -3.8049486267   1.8898049977  -1.2590195101
S   -0.3527380773   1.4102806207  -0.7992392071
O   -5.1943009765   2.0946905936  -0.8522504276
O   -2.9955851706   3.0711394318  -1.5351041445
O   -0.8027078167   1.3810911365  -2.1721774462
O    0.2352739358   2.6144811660  -0.2487737381
O   -0.5916104049  -1.4469194149  -1.2291290833
O    5.2263081028  -3.7894680785   1.3972482222
O    4.6418247658   0.8158782587   1.3654759261
N   -1.1589907512   0.3399637247   1.4104432892
N    0.7885180569   0.2339889847  -0.5847682953
N    1.4263887342  -1.9901539353  -0.3708286416
N    3.3181960461  -2.8953833237   0.5101128999
N    3.0267761896  -0.5542955804   0.5075594319
C   -3.0306948475   0.9984039733   0.0936489965
C   -3.8203586727   0.7659170390  -2.6480623294
C   -1.6658486339   0.8645810238   0.3193745547
C   -3.8838416003   0.4889398212   1.0660979983
C   -4.4021021285  -0.5866633218  -2.2928428821
C   -3.3532193489  -0.1004927310   2.1977674851
C   -1.9780514714  -0.1339195385   2.3387138532
C    0.4707042059  -1.0893586419  -0.7624976451
C    2.6464181552  -1.7918913127   0.2435658000
C    4.4964222472  -2.7294482987   1.0960024787
C    4.2127327889  -0.4032411161   1.0893170130
C    5.0167488761  -1.4807583820   1.4158243581
C    4.7243308492  -5.0888556791   1.0909917830
C    3.8202379095   1.9308407787   1.0232876820
H   -2.8042076725   0.6860929860  -3.0213462487
H   -4.4221774948   1.2856628848  -3.3975619994
H   -4.9557584273   0.5543362479   0.9480809762
H   -4.4743700849  -1.1754070243  -3.2059583324
H   -5.4016838539  -0.5131564341  -1.8686152856
H   -3.7612017476  -1.1355852234  -1.6038273137
H   -3.9961812202  -0.5112730259   2.9616864471
H    1.6503383870   0.4473417635  -0.0612455483
H   -1.5169630751  -0.5565457924   3.2209647657
H    1.1752088056  -2.9571640080  -0.5297413783
H    5.9806123335  -1.3599187644   1.8876132640
H    4.5672045617  -5.2184298514   0.0209037935
H    3.7955548543  -5.2970436614   1.6208006600
H    5.4895607375  -5.7833535076   1.4258649629
H    2.8739471835   1.9144492063   1.5647249554
H    3.6360202322   1.9816132406  -0.0499978506
H    4.3797769120   2.8115150212   1.3249030332
*