! 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   -2.3454235253  -1.6312777598   0.3100323347
O   -1.4380997120   0.8487758767  -0.9812505154
O   -3.0009489866  -2.4732681004   1.2908979292
O   -2.1646547450  -2.1372696695  -1.0391589453
O    1.4362909239   1.6387865184  -0.9936982281
O   -1.3521132224  -0.2110777493   2.7206035423
O    2.6955085686  -1.8278601228  -1.7922541315
O    5.0444604335   0.8371815347   0.9629429729
N   -0.7931971759  -1.3109516830   0.8146451057
N    0.8004071971  -0.1490688207   2.0374822024
N    2.9616798466   0.3301425453   1.5168684100
N    1.7149946656  -1.0954771667   0.1235557800
N    3.9117537414  -0.5186358008  -0.4724891652
C   -3.1799750430  -0.0807820713   0.2728658166
C   -2.6563980383   0.9979724879  -0.4556655442
C   -4.4162686633   0.0035820582   0.8990184262
C   -3.4255564656   2.1551051571  -0.5594498114
C   -0.8848164773   1.9110853860  -1.7531220660
C   -5.1649459099   1.1619749057   0.7941655223
C   -4.6646244765   2.2254776848   0.0583085871
C    0.5520247309   1.5850195787  -2.0842916343
C   -0.5169172674  -0.5423667291   1.9065672959
C    1.8583364267  -0.3095083213   1.1849703529
C    1.7223702132   2.9427460150  -0.5457386156
C    2.7586374936  -1.1306399879  -0.6827327880
C    3.9495097225   0.1882997410   0.6411649088
C    1.4843668352  -2.5179442388  -2.1071582611
C    6.1785440335   0.7568316754   0.0987705283
H   -4.7988668970  -0.8339723355   1.4644984425
H   -3.0750548588   3.0084733451  -1.1215560967
H   -0.0295030983  -1.4621802035   0.1406332325
H   -0.9496955402   2.8566222157  -1.2075106782
H   -1.4455463345   2.0255319088  -2.6851266448
H   -6.1290088483   1.2287634063   1.2773814669
H   -5.2427838077   3.1344292239  -0.0389642324
H    0.6156818625   0.5781836152  -2.5036751281
H    0.8630229512   2.2794673823  -2.8754112871
H    0.9813957107   0.4366230438   2.8426499307
H    0.8856256881   3.4052268058  -0.0123301542
H    2.5622380222   2.8822098881   0.1447919998
H    2.0078226139   3.6051756564  -1.3708744539
H    0.6538352453  -1.8256536231  -2.2472536168
H    1.2313869800  -3.2513903605  -1.3426780713
H    1.6751370425  -3.0310193497  -3.0447409215
H    6.5380180016  -0.2668794895   0.0065437613
H    6.9453678864   1.3665010211   0.5671664588
H    5.9565085124   1.1550142912  -0.8901512954
*