! 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    1.4141657295  -0.0773648030  -1.7506532102
S    3.6602081963  -1.5402412284   1.5214685078
O    1.5215339424  -1.2190000744  -2.6307975276
O    1.8305810763   1.2265398683  -2.2239887854
O   -5.2614897971  -1.2155520467   0.8302771739
O    2.8543505397   2.8167587146   1.2987379584
O   -0.5231199771  -2.0002388699  -0.6048305018
O   -2.3205656891   1.7780936290  -0.9512599604
O    0.9050573267   2.2796015736   0.3452395718
N   -0.1956936437   0.1255973309  -1.3457143386
N   -2.2157914289  -0.4998444890  -0.4264257911
N   -4.0610834609   0.5392057526  -0.0348014966
N   -3.0637834426  -1.4399529025   0.1136014805
C    2.2394701641  -0.4213739993  -0.2437015297
C    2.7907964880  -1.6425799904   0.0461660672
C    2.5381052177   0.5961391025   0.7244345741
C    3.3118720480   0.1130957321   1.7317816386
C   -0.9298505451  -0.8801665971  -0.7847777626
C    2.7917462302  -2.9436672917  -0.6797849364
C   -2.8078980945   0.7462170593  -0.5271798869
C   -4.1422304772  -0.7758045206   0.3253144579
C    1.9995002485   1.9738611469   0.7507606031
C   -5.1042062787   1.5360765705   0.0799710387
C   -5.3041402748  -2.5999257986   1.1970219189
C    2.4225956836   4.1704762616   1.4709021048
H   -0.5541724585   1.0815553375  -1.3455530671
H    3.6693861470   0.6404865823   2.6027853116
H    3.2248438481  -3.7262017686  -0.0593113582
H    1.7842622133  -3.2504897994  -0.9466475963
H    3.3847161052  -2.8826093798  -1.5910118152
H   -5.9643613999   1.2596691650  -0.5243246644
H   -4.7163383111   2.4839692934  -0.2792613392
H   -5.4059775978   1.6542009028   1.1173633841
H   -4.5674980726  -2.8199478730   1.9686092158
H   -5.1334787742  -3.2370062951   0.3302023115
H   -6.3022278857  -2.7726730974   1.5856644044
H    2.1611343766   4.6269437821   0.5170429948
H    3.2681848515   4.6970758184   1.9028338810
H    1.5731649142   4.2285990726   2.1508322675
*