! 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    2.1706654375   0.7238232575   1.7798765929
S    2.3150932466  -0.6766494902  -0.7678950968
O    2.2317885040   2.1276601529   2.1338077289
O    0.8888055892   0.0476147976   1.7688784421
O    2.3010519824  -1.9109291642  -0.0186729212
O    3.1172470073  -0.5605293694  -1.9587610492
O    1.0667556227   1.6626703536  -2.0571131888
O   -5.3787811155   0.8143580795  -0.1132374467
O   -2.4648703535  -2.6961324028   0.7440661157
N    2.7861425811   0.5980135670   0.2100765935
N    0.7308460672  -0.3786937423  -1.1086108511
N   -1.0348146023   1.0812751131  -1.4764871062
N   -3.2042703618   0.9521881106  -0.8051536561
N   -1.7340178387  -0.8411113975  -0.3736791921
C    3.9575046617   1.3953516484  -0.1777019776
C    3.3226817037  -0.1712321761   2.7756039667
C    0.3113085011   0.8436456692  -1.5798300525
C   -2.0297942679   0.3538950267  -0.8532221072
C   -4.1751754647   0.2760594447  -0.2058260956
C   -2.7146981566  -1.5033023352   0.2328500463
C   -3.9931126856  -0.9866832040   0.3457667700
C   -5.5964369279   2.1236262598  -0.6353731969
C   -1.1359565454  -3.2110182379   0.6753951072
H    3.7998344634   1.8399148609  -1.1550366810
H    4.8695712941   0.8038320744  -0.1736163229
H    4.0696738824   2.2096926865   0.5312409502
H    3.3389360325  -1.2123714846   2.4648073762
H    4.3104141626   0.2731984485   2.6742302467
H    2.9917083874  -0.0959213773   3.8105370459
H   -1.3254504038   1.9790019649  -1.8416988779
H   -4.7912242581  -1.5236051107   0.8366464094
H   -5.4306190372   2.1616288240  -1.7113016204
H   -6.6378397620   2.3510418371  -0.4260814964
H   -4.9636690793   2.8627893048  -0.1454692307
H   -0.4318791083  -2.5721402297   1.2089848883
H   -1.1706308917  -4.1802741829   1.1642208437
H   -0.8091018388  -3.3481072504  -0.3554576421
H    0.0165783503  -0.9573591326  -0.6346413311
*