! 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   -2.0220564755   2.3213020332   0.5775836892
O   -3.0905701679  -1.2334242051  -0.8187280895
O   -3.2684929313   2.3783222174   1.2965457827
O   -1.3370180259   3.5359544336   0.2040772418
O   -2.1925888866  -0.2406253246   2.1317801077
O    3.7686151526  -2.5797644900   0.1514737143
O    3.1982242085   2.0136062794  -0.1567426952
N   -2.3001592606   1.4060999132  -0.7785953096
N   -0.8669080630   1.4831266327   1.4523837687
N    0.0120562827  -0.6382863134   1.8661392652
N    1.8938988043  -1.6098319183   1.0306208793
N    1.6155705500   0.7295986449   0.8846073554
C   -1.3946535627  -2.7805413011  -0.2986609355
C   -2.2333129070  -4.0262148233  -0.5005284774
C   -2.1699664027  -3.4109043318   0.8384810706
C   -1.8989357016  -1.5049537864  -0.8398990761
C   -0.9230553096  -0.5384723528  -1.4135651525
C   -1.1746072574   0.8473896045  -1.4338404281
C    0.2456487877  -1.0111871292  -2.0110640072
C   -0.2766639251   1.7028137997  -2.0588538011
C    1.1481522682  -0.1509241134  -2.6126294141
C    0.8818459209   1.2084338372  -2.6374834950
C   -1.0953369090   0.1757914843   1.8338198444
C    1.2291320658  -0.4869472144   1.2233137352
C    3.0540805610  -1.4950143760   0.3971761195
C    2.7728149151   0.8262023906   0.2353006739
C    3.5612182871  -0.2778176684  -0.0383595784
C    3.2499058738  -3.8520977828   0.5305755402
C    2.4249350420   3.1694591695   0.1554093556
H   -0.3231408418  -2.9210736427  -0.2740119095
H   -3.1430972431  -3.9139694557  -1.0756572559
H   -1.6862220309  -4.9406931433  -0.6837605479
H   -1.5769057777  -3.8911015123   1.6055120056
H   -3.0340671508  -2.8701992196   1.1991119059
H    0.4465074050  -2.0734142400  -2.0335464603
H   -0.4888407213   2.7611717336  -2.1053129329
H   -3.0678944397   0.7495892214  -0.6476848703
H    2.0450624341  -0.5439980262  -3.0698723447
H    1.5691489742   1.8910437272  -3.1181152427
H   -0.1950364926  -1.5895156533   2.1428418307
H    4.5024350485  -0.1979198303  -0.5618647648
H    2.2994945934  -4.0618204115   0.0397000770
H    3.1231676532  -3.9323768093   1.6094923363
H    3.9882053926  -4.5780592614   0.2021417703
H    2.9850877144   4.0129691164  -0.2374896841
H    2.3014220584   3.2939556137   1.2310943087
H    1.4472148004   3.1453871526  -0.3254010931
H    0.1095183106   1.6996893904   1.1993192655
*