! 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   -0.2576993257   1.0492361944   1.3272223211
S    5.6086235776   2.7222141613  -0.7912999640
O   -1.2330717007   2.0404126418   0.9098006729
O    0.4245934126   1.2044496064   2.5932759484
O   -1.0042934564   2.4511347367  -2.2571236818
O    4.4623691562   3.6231026351  -0.8481967049
O    6.0373109245   2.0990952436  -2.0380684615
O   -1.6476527155   0.3906271601  -1.6649194795
O    0.6498612071  -1.7020656838   1.8848387406
O   -4.9158546186  -5.3546486871   0.5443620085
O   -5.3265325662  -0.7478023540   0.1858462632
N    5.3930961892   1.4894109971   0.3024341242
N   -1.1065674111  -0.3769711755   1.3221578617
N   -1.3320884825  -2.6835660629   1.4400531589
N   -3.1164619699  -4.0198193085   0.9998937049
N   -3.3295324597  -1.6768130954   0.8065830349
C    0.9550977636   0.8791646113   0.0469028188
C    3.2535332807   0.5430569248  -0.5665671748
C    4.6835858390   0.2976414877  -0.1635838107
C    2.2672709238   0.6298915933   0.4090724087
C    0.5966819199   1.0694161296  -1.2868134104
C    2.8999016748   0.7282250598  -1.8958929914
C    1.5872441362   0.9962391820  -2.2535372454
C   -0.8163393543   1.2599027202  -1.7331356750
C    6.9605379118   3.6012719835  -0.0621695490
C   -0.5174855707  -1.5865296322   1.5721109055
C   -2.6552737786  -2.7844767717   1.0631671415
C   -2.3130939162   2.7490557969  -2.7577153039
C   -4.3850551658  -4.1472175583   0.6369304452
C   -4.6020706835  -1.8217670711   0.4486545851
C   -5.2031436372  -3.0634461775   0.3420617700
C   -4.1073298320  -6.4927147040   0.8323641916
C   -4.7169529057   0.5384791176   0.2722921275
H    5.2438277941  -0.1497784144  -0.9817355683
H    4.7231208738  -0.4110778073   0.6619708331
H    2.5325606309   0.5024726103   1.4499665457
H    3.6507464073   0.6619599854  -2.6720703818
H    1.3367249125   1.1361224480  -3.2964478498
H    5.0203210235   1.8482626524   1.1774470001
H   -2.0816582376  -0.3781409680   0.9882358040
H    7.8287650615   2.9515005646   0.0020181391
H    6.6763214933   3.9513795433   0.9281844720
H    7.1783646746   4.4562069091  -0.7004165688
H   -2.5821444102   2.0868772002  -3.5792000184
H   -2.2663672964   3.7723159278  -3.1158656138
H   -3.0610534249   2.6773649514  -1.9685385772
H   -6.2353720475  -3.1813302972   0.0472439103
H   -3.7566912558  -6.4877221134   1.8638209941
H   -3.2524923878  -6.5612256450   0.1604717530
H   -4.7508878055  -7.3543011806   0.6787224441
H   -4.3520335523   0.7463877770   1.2782804440
H   -3.9055975005   0.6422718469  -0.4471940305
H   -5.4993407386   1.2514476544   0.0281809313
H   -0.8721730231  -3.5650087768   1.6255781303
*