! 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    1.8309047099  -0.7222214786  -1.3501164560
O    2.0738575790  -1.9796848181  -2.0192483175
O    1.9389347048   0.5081642324  -2.0997750358
O    1.3521936582   1.8879226927   0.3603384259
O    2.6088705923   2.3816562489   2.1452341690
O    0.6165759208  -2.5458051563   0.5803229713
O   -2.9472779732   1.8988803012  -2.0550020884
O   -5.7984568173  -0.3271207783   0.8514565122
N    3.7747630603  -1.5901136423   0.3913446459
N    0.3058244926  -0.7115231016  -0.7135911323
N    4.4668630667  -1.2556016957   1.4707523671
N   -1.4308642377  -1.5929362194   0.5495204899
N   -2.1591873279   0.1822052222  -0.7647150823
N   -3.6075596231  -0.9621482418   0.7063002040
C    2.8750388538  -0.6393774484   0.0698044485
C    3.0034214951   0.3768853787   1.0098040108
C    4.0181306545  -0.0811887194   1.8549216972
C    4.0613235087  -2.8753166024  -0.2254024894
C    2.3072481434   1.6472244454   1.2320384262
C   -0.1209573593  -1.6792607521   0.1569962479
C    0.5787083244   3.0936635421   0.5029927992
C   -2.4374558644  -0.7432269598   0.1382880268
C   -0.5784064200   2.9026920858   1.4534443255
C   -3.1646830657   0.9684122603  -1.1408272407
C   -4.5966921753  -0.1645340020   0.3274155353
C   -4.4372417014   0.8465294398  -0.6131511780
C   -1.6661269403   1.9768882969  -2.6732655555
C   -6.0067821358  -1.3702753097   1.8020120082
H    4.4276205194   0.4063174341   2.7245973737
H   -0.3677586051   0.0055374106  -1.0167243979
H    4.4437826106  -2.7504613011  -1.2333566225
H    3.1779169683  -3.5050893062  -0.2355531029
H    4.8244650538  -3.3446796371   0.3846228962
H    0.2277717407   3.3161613562  -0.5025052987
H    1.2197136990   3.9181300532   0.8140467314
H   -0.2457613190   2.7227306989   2.4750535561
H   -1.1864124953   3.8073603791   1.4557025778
H   -1.2178693177   2.0739498833   1.1476053759
H   -5.2524893757   1.4853142578  -0.9190391685
H   -0.8882920341   2.2456607656  -1.9583486337
H   -1.3998752579   1.0461323863  -3.1738765642
H   -1.7424429506   2.7681403816  -3.4131764435
H   -7.0583784630  -1.3158982766   2.0686538521
H   -5.7956675471  -2.3506676941   1.3767338984
H   -5.4023146389  -1.2261587347   2.6966730699
H   -1.7090992907  -2.2928190022   1.2252029641
*