! 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    0.0155506773  -3.0303236902  -0.1170403791
O   -0.6897317514  -3.4936320609  -1.3125669529
O   -1.2409255093  -2.3178190700   0.7504259624
O   -0.3920664107   1.3287936321   0.9948998771
O    2.3042225988  -1.7043175177   1.0882600758
O   -0.7932657680   1.2293861457  -3.4960398548
O    2.0051617193   4.4495277744  -1.6635960583
N   -2.4851217348   0.5463686774   0.6291388407
N    0.7982973546  -1.6325587945  -0.6059220439
N   -0.6031632955  -2.7912389147   2.8972189488
N    2.2717396305   0.1264202620  -0.2363488594
N    0.7475716815   0.6472660174  -1.9113829229
N    2.1601250594   2.2799491188  -0.9608004404
C   -0.9407920051  -1.8809068506   2.0132215539
C   -1.0316192290  -0.5181859648   2.2752822825
C   -1.2872769809   0.5206837742   1.2260639206
C   -0.7271883555  -0.1096710860   3.5674604781
C   -0.3803065841  -1.0558098667   4.5166320737
C   -0.3269412101  -2.3838868036   4.1312263717
C   -3.5927413435  -0.3256806335   0.9579693994
C   -2.7695178241   1.5159402689  -0.4091774497
C    1.8130946555  -1.1076423393   0.1495696353
C    1.6846421358   1.0544954371  -1.0726536482
C    0.1776308575   1.5785970041  -2.6663697034
C    1.5919480360   3.1948143214  -1.7325768109
C    0.5622173782   2.9069268327  -2.6211525795
C   -1.2015876653  -0.1347436324  -3.5442629711
C    3.0396004332   4.7881787964  -0.7424770403
H   -0.7662266354   0.9396578835   3.8284909552
H    0.4034829471  -1.0398698136  -1.3520671680
H   -0.0541465805  -3.1531242860   4.8420147082
H   -3.7720663721  -1.0587082688   0.1707992827
H   -3.4349298551  -0.8480992998   1.8966195769
H   -4.4962987893   0.2737607765   1.0720388578
H   -1.8861687444   2.0961976853  -0.6524970108
H   -3.5521313964   2.2026936249  -0.0823114437
H   -3.1245500755   1.0104338412  -1.3086458706
H    2.9976886458   0.4970735779   0.3623449794
H    0.0990453182   3.6647919461  -3.2355176362
H   -0.3928977988  -0.7873331143  -3.8733939609
H   -2.0076242504  -0.1764630727  -4.2710465865
H   -1.5838382250  -0.4814540108  -2.5825122769
H    3.9681616772   4.2652338305  -0.9682525663
H    2.7482704284   4.5785557295   0.2861188400
H    3.1953176996   5.8570174275  -0.8582778626
H   -0.1474957693  -0.7704985798   5.5321458022
*