! 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    2.2915882028   0.7720625955   1.7863846469
S    2.2981888263  -0.6545742305  -0.7505144659
O    2.3748846253   2.1800643503   2.1162334754
O    1.0080272762   0.1007225443   1.8435722913
O    2.3046188705  -1.8839219323   0.0062637634
O    3.0382728454  -0.5550184874  -1.9817313956
O    1.0288226857   1.6770976888  -2.0235417445
O   -5.4603725886   0.7730083933  -0.2417209998
O   -2.5068330382  -2.6325754771   0.8607673852
N    2.8370766257   0.6174878683   0.1942237610
N    0.7038676845  -0.3347849283  -1.0129876428
N   -1.0713801747   1.0977617482  -1.4372463208
N   -3.2623542150   0.9386540549  -0.8502180230
N   -1.7673911490  -0.7975014546  -0.2854806186
C    4.0226559015   1.3712159193  -0.2376971956
C    3.4821884906  -0.1161733609   2.7451638515
C    0.2770898426   0.8668312874  -1.5250304163
C   -2.0727508923   0.3689357472  -0.8261092083
C   -4.2411140895   0.2622350967  -0.2641454529
C   -2.7591806537  -1.4635834033   0.2990129299
C   -4.0528004400  -0.9742129792   0.3414071259
C   -5.6910283891   2.0479870440  -0.8369624634
C   -1.1719257489  -3.1343793417   0.8427529298
H    3.8564535515   1.7955931504  -1.2225339782
H    4.9179657789   0.7541086203  -0.2380249618
H    4.1719315971   2.1999982719   0.4476235078
H    3.1776722579  -0.0499644525   3.7889375319
H    3.4996714309  -1.1552216827   2.4272832743
H    4.4621250936   0.3392263672   2.6197422418
H   -1.3674320394   1.9800804015  -1.8335679728
H   -4.8583369672  -1.5141274274   0.8167133661
H   -5.4754731906   2.0400215327  -1.9047277583
H   -6.7475649817   2.2523448260  -0.6879716749
H   -5.1046529139   2.8296385826  -0.3551678892
H   -0.4893945870  -2.4769395446   1.3819971566
H   -1.2116651560  -4.0930404861   1.3518523522
H   -0.8139258898  -3.2907375800  -0.1749108273
H    0.0012700362  -0.9059053839  -0.5157652170
*