! 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   -2.1512947251   0.3732002767   1.7877181441
O    4.5696350520  -0.6805361709  -0.6453022918
O   -2.7951733360   1.6636495707   1.6308858909
O   -2.1861191932  -0.3017777229   3.0659259933
O    1.3043881379   2.3477367133   0.3200377322
O    0.0667935023  -1.5170024651   1.3984165830
O   -3.7802554979   1.7282459948  -1.7142654513
O   -1.6089823680   1.5157380357  -1.2211857887
N    3.1635931413   1.0968763566  -0.2972400946
N    1.5086934302   0.0296939218   0.5731373655
N   -0.5576307363   0.6659021046   1.3780661217
N    2.4618788589  -0.9248216093   0.2984282585
C   -2.7767424816  -0.7319130175   0.5503395327
C    3.4221282008  -0.2427026222  -0.2146263878
C   -3.1060656041  -0.2656408899  -0.7244199200
C    1.9160175863   1.3013301031   0.2093544270
C    0.3090891334  -0.3640630762   1.1433302500
C    4.8068091497  -2.1030838254  -0.5786480972
C   -3.0478103973  -2.0365557488   0.9295516328
C    6.2327779347  -2.3565641181  -1.0001783962
C    4.0440267325   2.1156120565  -0.8276622607
C   -3.7181950949  -1.1397409061  -1.6118478676
C   -3.6398917560  -2.9017320487   0.0217760632
C   -3.9761108542  -2.4529831808  -1.2435571739
C   -2.7379213276   1.0930735744  -1.2215812730
C    7.2656212002  -1.7550729292  -0.0593436949
C   -3.5439632805   3.0034235936  -2.3238087070
H   -0.3356697809   1.6060152366   1.0451284817
H    4.1004545155  -2.6069841124  -1.2411532217
H    4.6316121631  -2.4486602204   0.4427891793
H   -2.8113823074  -2.3857870756   1.9236322687
H    6.3535929509  -3.4413694842  -1.0380707951
H    6.3841504970  -1.9967156355  -2.0208405232
H    4.2389042730   1.9414785263  -1.8828199265
H    3.5617181996   3.0814963922  -0.7161270307
H    4.9818502381   2.1300701713  -0.2783796668
H   -3.9819408358  -0.8035251285  -2.6051906393
H   -3.8442379098  -3.9221448612   0.3134286215
H   -4.4441657930  -3.1224930384  -1.9516378288
H    7.2106601282  -0.6666248265  -0.0308148529
H    7.1316228643  -2.1224654030   0.9597121374
H    8.2746915853  -2.0206807885  -0.3740336934
H   -2.8723865155   2.9124967659  -3.1763567761
H   -3.1331660689   3.7127890073  -1.6069274163
H   -4.5139270166   3.3528007720  -2.6626881146
*