! 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    1.2994101398  -2.3182277621   0.6833382300
O    0.7558477500  -2.3262053537   2.0221867976
O    1.8193989866  -3.5441457571   0.1245440111
O    1.5602490211   2.3445786672   1.3364249055
O    0.2002209313   0.5733364786   1.5134531086
O    1.3888080447  -1.5977526394  -2.1435894899
O   -3.6196551797   2.7997265485  -2.4484274590
O   -3.5965362172  -0.0246039011   1.3181922024
N    3.8249925682  -1.3147757176   0.2104251390
N    0.0924758334  -1.7313419081  -0.2849975863
N    4.5512880379  -0.2057776084   0.2380012212
N   -0.5774657808  -0.4860469559  -2.1310924197
N   -2.1565356850   1.1472655830  -2.2538716792
N   -2.1135241845  -0.3081034178  -0.3961258704
C    2.5516213588  -1.0762442358   0.5723299689
C    2.4540382585   0.2808098288   0.8552106231
C    3.7453643202   0.7627764652   0.6165804859
C    4.4678608501  -2.5459806010  -0.2173318290
C    1.2810229242   1.0528907829   1.2701912445
C    0.3676256176  -1.2977463165  -1.5598949539
C    0.4983712710   3.2562814075   1.6740046416
C   -1.6675287118   0.1453422846  -1.5590197643
C   -0.3785437572   3.5683480674   0.4847414354
C   -3.1830851878   1.7947307159  -1.7048040255
C   -3.1206866077   0.3563353068   0.1484226959
C   -3.7168344670   1.4486251821  -0.4735082175
C   -4.6808158798   3.6080288113  -1.9532653797
C   -3.0126540979  -1.1497926792   1.9743163359
H    4.1132689628   1.7712578782   0.7117364894
H   -0.7541689537  -1.3515339186   0.1658224071
H    4.0265886157  -2.9092606986  -1.1402436579
H    4.4052525123  -3.3082844825   0.5523144103
H    5.5105912609  -2.3072961632  -0.3921846935
H    1.0109901359   4.1522231081   2.0169714544
H   -0.0835981047   2.8622454650   2.5068190969
H    0.2055961512   3.9441851554  -0.3544463287
H   -0.9485501935   2.7013132563   0.1540733347
H   -1.0925246049   4.3422417085   0.7667089586
H   -4.5402292618   1.9665344008  -0.0061349682
H   -4.4088253718   4.0931399411  -1.0144734639
H   -4.8563647855   4.3709777932  -2.7059093299
H   -5.5946783753   3.0289751965  -1.8139686077
H   -1.9720206382  -0.9632584767   2.2389360337
H   -3.5872658880  -1.2868022684   2.8856798217
H   -3.0864372315  -2.0526247174   1.3686344204
H   -0.3240942640  -0.1461758064  -3.0499311557
*