! 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    2.2114584754   1.7713814164  -0.2780025154
O    2.8909258293   0.3070169847  -0.3311382946
O    1.0719965338  -1.6126717019  -0.0169694573
O    2.5835981103   2.2617215745   1.0204641974
O    2.5351613782   2.4902433008  -1.4784060578
O   -1.2644546938   0.8861988076   3.6768147452
O   -4.9306227185  -0.9745118327   1.5259975530
O    0.1270324974   1.2090910200  -2.4391571332
N    0.5988783145   1.4750295399  -0.2101337686
N   -1.4439054720   0.6518143286  -0.9239707019
N   -1.3318614136   0.7889818554   1.3933884176
N   -3.1809642716  -0.1747821545   0.2907264996
C    2.5932182564  -0.5167951871  -1.4170313169
C    1.6374092358  -1.5209959977  -1.2313185898
C    3.2556137212  -0.3488622620  -2.6151311464
C    1.3397196545  -2.3425701114  -2.3148319000
C    2.9561207464  -1.1816837217  -3.6831197038
C    1.9932609891  -2.1651951278  -3.5270198382
C    0.2070328665  -2.7188790238   0.2387527404
C   -0.2010176596   1.1192765064  -1.2798100778
C   -1.9990513943   0.4105282311   0.3160638915
C   -0.1143246690  -2.7502227916   1.7105565587
C   -1.9025945988   0.5466655635   2.5710605395
C   -3.7451196034  -0.3959469393   1.4710142672
C   -3.1445075502  -0.0520546491   2.6770885950
C    0.0409431976   1.4520952703   3.5743739578
C   -5.5813803296  -1.3489377921   0.3134653956
H    4.0089020111   0.4212734102  -2.7115179098
H    0.5978908910  -3.1239079132  -2.2291821958
H    3.4722608585  -1.0589500312  -4.6247369353
H    1.7444467026  -2.8161949800  -4.3541918785
H    0.6985606943  -3.6512605996  -0.0538594047
H   -0.7076287774  -2.6258797272  -0.3552469665
H    0.1864062556   1.3107288253   0.7275802218
H   -2.0219950488   0.3846932708  -1.7102264595
H   -0.7689098847  -3.5978601363   1.9104756155
H    0.7843799658  -2.8707306661   2.3149945869
H   -0.6331786971  -1.8509628800   2.0388114566
H   -3.6122343364  -0.2455853150   3.6309771762
H    0.0294091448   2.3976736360   3.0326860616
H    0.3630886364   1.6353034422   4.5951562378
H    0.7416861141   0.7596222877   3.1062818544
H   -5.7763858933  -0.4861492876  -0.3222169358
H   -5.0029341234  -2.0856452014  -0.2427569816
H   -6.5266663006  -1.7909771138   0.6150735229
*