! 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    2.1243228775   1.8636308997  -0.3043064476
O    2.7658345614   0.3869396225  -0.1785618489
O    0.8149935446  -1.4048613989  -0.0539702894
O    2.4674539661   2.4741053223   0.9502229111
O    2.5045188643   2.4426086252  -1.5619081404
O   -1.3206308261   0.9981177691   3.6478941203
O   -4.8991595551  -1.0670676175   1.5379690284
O    0.0875208254   1.1651231831  -2.4648460144
N    0.5006648725   1.6214605481  -0.2561108489
N   -1.5223935111   0.7308925505  -0.9495805406
N   -1.4027716191   0.8889331533   1.3653121314
N   -3.2170730650  -0.1600604112   0.2818479016
C    2.6158727855  -0.5108778744  -1.2352664326
C    1.6035617736  -1.4708482707  -1.1397095125
C    3.4858026737  -0.4664796046  -2.3049370853
C    1.4778417766  -2.3881100147  -2.1785300977
C    3.3539079717  -1.3921489400  -3.3296672062
C    2.3469408316  -2.3414237160  -3.2605866783
C   -0.1259030845  -2.4470779650   0.2000812657
C   -0.2688951136   1.1660727839  -1.3100291648
C   -2.0615438087   0.4764284730   0.2953454803
C    0.5228315909  -3.7283088210   0.6747924608
C   -1.9450303439   0.6150773824   2.5489679170
C   -3.7481995216  -0.4226292171   1.4689869169
C   -3.1479620151  -0.0569291600   2.6683758418
C   -0.0650080410   1.6650337633   3.5325388519
C   -5.5324892070  -1.4947402061   0.3343737596
H    4.2709714574   0.2772401160  -2.3299032879
H    0.7071189651  -3.1457908108  -2.1617237306
H    4.0335192496  -1.3683066512  -4.1696790918
H    2.2314742125  -3.0668833998  -4.0544636527
H   -0.7591836646  -2.6181766912  -0.6746643817
H   -0.7664564938  -2.0525501963   0.9882618927
H    0.0782134200   1.4913426672   0.6830630972
H   -2.0851995325   0.4162165015  -1.7292091461
H    1.1096655153  -3.5581123261   1.5771849062
H   -0.2583174045  -4.4498903752   0.9146360577
H    1.1695969559  -4.1833155920  -0.0749618054
H   -3.5904946766  -0.2817223290   3.6274558910
H    0.6867003081   1.0235294332   3.0718010356
H   -0.1537677384   2.5984920914   2.9770914574
H    0.2435115545   1.8891364524   4.5494665340
H   -4.9076375819  -2.1919579379  -0.2227255346
H   -6.4406300132  -2.0017836617   0.6477341304
H   -5.7948722627  -0.6529134026  -0.3051180642
*