! 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   -0.3314227147   1.7057292878   0.5298043477
O   -0.3191084901   2.8276425875  -0.3846140367
O    0.0429102173   1.9117599453   1.9164287606
O   -3.0321926783   3.8672894602   0.6320319299
O   -0.2202685904   0.2717610157  -2.0430341900
O   -1.2830573684  -3.0463608288   1.8767832670
O    5.2118458866  -3.7260648348  -1.2171533399
O    4.1076128424  -0.9449338244   2.3323380488
N    0.7165908685   0.5267619771   0.0095142641
N   -3.1114838683   3.4538364153  -1.5939058977
N   -3.3809369933  -2.3892149417   1.2338484394
N    1.6242814190  -0.9327385285  -1.5503446463
N    3.4121025584  -2.3278553428  -1.3903051241
N    2.8560454822  -0.9199020777   0.4198509190
C   -1.9142470147   0.9111254492   0.4470382606
C   -3.0196192304   1.6117965851  -0.0104405170
C   -1.9842544724  -0.4041482330   0.8823922091
C   -3.2062755950  -1.0664785324   0.8395018634
C   -4.2347676579   0.9331612292  -0.0381437342
C   -3.0160201454   3.0842496610  -0.3112339528
C   -4.3282071397  -0.3803248352   0.3711714659
C   -2.7486644620   2.5822433616  -2.6933988517
C   -3.1179473782   4.8686471797  -1.9085678632
C    0.6496089766  -0.0147185809  -1.2477788628
C    2.6762957702  -1.4083102836  -0.7953922064
C   -2.4662891855  -3.2668023439   1.7010254774
C    4.4318411679  -2.7999415573  -0.6864128946
C    3.8838095135  -1.4018037054   1.1124206856
C    4.7313531673  -2.3681003064   0.6003990189
C    4.9272187388  -4.2024156795  -2.5308452781
C    3.2417593236   0.0552593546   2.8653416310
H   -1.1006509422  -0.9148786135   1.2298650377
H   -5.1260236949   1.4388580397  -0.3843787308
H   -5.2869956476  -0.8816018825   0.3285356848
H   -4.3197294363  -2.7524767432   1.1507760340
H   -3.4693367746   2.6881537072  -3.5030089983
H   -2.7331915319   1.5406522492  -2.3913565698
H   -1.7600481145   2.8376243919  -3.0781275333
H   -3.5472297691   5.0068077903  -2.8987616651
H   -3.7220026770   5.4258574898  -1.1981076320
H   -2.1074350720   5.2837830492  -1.9119527714
H    1.5387364045  -1.3404852555  -2.4720378349
H   -2.9244392507  -4.2402499933   1.9127466556
H    5.5660906724  -2.7602908224   1.1621452508
H    5.6880615844  -4.9483583289  -2.7422962181
H    4.9914246730  -3.4061715337  -3.2715286850
H    3.9440784035  -4.6684340184  -2.5860026771
H    3.2583049471   0.9646355660   2.2644530416
H    3.6292924873   0.2823681869   3.8542814383
H    2.2188803190  -0.3090770661   2.9646268920
H    1.5005981341   0.2403187573   0.6151151675
*