! 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    2.2665436749  -1.5982340850   0.6490230373
O    2.9040357058  -2.8487287691   1.0052774510
O    2.7791234039  -0.3526835109   1.1954703014
O    2.7096817117   2.5571737727  -0.2645301657
O    3.8310541169   1.0038135315  -1.4054021471
O    0.1068433984  -3.6682635903   0.3512275077
O   -1.1948695677   2.3506569739   1.5448507957
O   -5.1334878550   0.5200375711  -0.0828139796
N    0.6681708073  -1.6012238384   1.1315079384
N   -1.5459027492  -2.1780961591   0.7316859168
N   -1.3495500484   0.0949328687   1.1880003384
N   -3.3446011477  -0.8398204048   0.3414398811
C    2.1816357477  -1.4739147534  -1.1477738055
C    1.2078631159  -0.4121645834  -1.5579300969
C    1.4446568684   0.9611822182  -1.4010767624
C   -0.0382329513  -0.8274203766  -2.0165092147
C    0.4242558779   1.8704970371  -1.6699736768
C   -1.0410725454   0.0847225714  -2.3084812684
C   -0.8127442363   1.4378068854  -2.1221948084
C    2.7883677424   1.4812868179  -1.0238935019
C   -0.2247858449  -2.5571882242   0.7089143028
C   -2.0935631363  -0.9079327377   0.7545393093
C   -1.8979664867   1.3057112887   1.1448600277
C   -3.8831748079   0.3718797977   0.3212235368
C   -3.1932640214   1.5147224081   0.7052405976
C    3.9345953145   3.1708231992   0.1408649913
C    0.1060939602   2.1451632595   2.0901684616
C   -5.8744655009  -0.6304633265  -0.4849357297
H    1.8778399934  -2.4547342547  -1.5134319023
H    3.2080974103  -1.3028191075  -1.4707014586
H   -0.2264194617  -1.8849755785  -2.1551595293
H    0.2596510663  -0.6762638883   1.3400459620
H    0.5969996409   2.9308699062  -1.5496876891
H   -1.9960481762  -0.2655044797  -2.6756205797
H   -1.5895269761   2.1588464774  -2.3355538423
H   -2.1806790844  -2.9022992413   0.4210399796
H   -3.6402048998   2.4974725145   0.6766671270
H    4.5198952970   3.5016103564  -0.7163953481
H    3.6507793247   4.0332415434   0.7361339213
H    4.5317299527   2.4934719835   0.7504923241
H    0.7822416767   1.6868215112   1.3712272230
H    0.4796866843   3.1338033196   2.3409699031
H    0.0680174952   1.5387300557   2.9951930320
H   -6.8562155023  -0.2607537258  -0.7667531479
H   -5.4185298778  -1.1247683808  -1.3420806795
H   -5.9820621956  -1.3457183653   0.3296646183
*