! 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    2.0766119399   1.4789569972   0.1594501082
O    2.5857656463   0.8196484372  -1.2137376430
O    1.0399005548  -1.2113005435  -1.8971873460
O    3.0081182872   1.1696612741   1.2103205629
O    1.7806772741   2.8365532068  -0.2128356895
O   -3.1019021142   2.9736832606  -0.1759040508
O   -5.3515617233  -0.4137928430   2.0599306754
O    1.3426821993  -1.2156805485   1.2888926149
N    0.6185297082   0.7890643493   0.4684792244
N   -0.8661907509  -0.7695950708   1.3236011717
N   -1.9669084838   1.1271344285   0.5532583283
N   -3.1055823780  -0.6050117447   1.6808302420
C    3.1370129752  -0.4630125464  -1.2204191014
C    2.3120971579  -1.5195448463  -1.6142764040
C    4.4658927282  -0.6446528507  -0.9070422513
C    2.8701506391  -2.7918701652  -1.6801383473
C    5.0109442073  -1.9206819612  -0.9732112262
C    4.2087237952  -2.9822701486  -1.3574599812
C    0.1342664188  -2.2619755794  -2.2253214644
C    0.4395104677  -0.4515374195   1.0380171533
C   -2.0277264197  -0.0396126538   1.1727060138
C   -1.2117828893  -1.6437035005  -2.5043255030
C   -3.1071347008   1.8027671379   0.4356460258
C   -4.2333881575   0.0830802388   1.5615684660
C   -4.3042218534   1.3212924310   0.9343242172
C   -1.8722962003   3.4804128277  -0.6910603911
C   -5.3153038978  -1.6743477815   2.7268870275
H    5.0757175833   0.2024788910  -0.6227990724
H    2.2748112706  -3.6434508720  -1.9789538284
H    6.0519011882  -2.0759239629  -0.7271762556
H    4.6221303475  -3.9802678462  -1.4136244851
H    0.0709266776  -2.9716846221  -1.3945826056
H    0.4910621751  -2.8060783455  -3.1047861028
H   -0.2368059331   1.3296699992   0.2514257903
H   -0.9815980655  -1.6694580209   1.7713398427
H   -1.6019605694  -1.1124542566  -1.6360452788
H   -1.1673386337  -0.9490807489  -3.3429881963
H   -1.9221316971  -2.4298042222  -2.7576401390
H   -5.2287263192   1.8721272538   0.8441082108
H   -2.1179771605   4.4311812240  -1.1549895450
H   -1.1458203613   3.6551496438   0.1028545028
H   -1.4492581792   2.8190792015  -1.4473790053
H   -6.3334930009  -1.8580403906   3.0578875960
H   -5.0061845962  -2.4756675197   2.0568031450
H   -4.6557552362  -1.6526735068   3.5936075676
*