! 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   -0.4528545639   1.2769675650  -1.7751105393
S    5.1649449915  -0.0150071238   0.3295577270
O    0.2740744893   1.0717347569  -3.0097657627
O   -1.6572399925   2.0881130171  -1.7792845591
O   -1.7664969687   3.7918910633   1.0428665724
O    4.3352044938   0.2627273161   1.4954589822
O    6.6001301444  -0.1875595470   0.5281691450
O   -1.8735381076   1.5632824612   1.2137516644
O    1.0889360599  -1.1744330952  -1.2390152918
O   -3.5986207383  -5.2961919821   1.4376942001
O   -5.0632189181  -1.1219514327   0.0386466399
N    4.8606327160   1.1914344391  -0.7649379420
N   -0.9545374015  -0.1898945987  -1.1822397804
N   -0.6441945353  -2.3591907596  -0.4145149878
N   -2.1127869921  -3.8297883113   0.5048224023
N   -2.8622740778  -1.7026163195  -0.1924427942
C    0.6632607065   1.9351725843  -0.5657419087
C    2.9217283228   2.4832406843   0.0406462135
C    4.3943764921   2.4764878715  -0.2588737948
C    2.0195459876   1.8881439278  -0.8344399083
C    0.1674344682   2.5893356934   0.5632025430
C    2.4347389554   3.1379316117   1.1607086104
C    1.0726209500   3.2023371840   1.4151864191
C   -1.2731138182   2.5750509661   0.9528177256
C    4.5576052950  -1.4546872630  -0.4960196297
C   -0.0930946368  -1.2304450917  -0.9677535483
C   -1.9375574979  -2.6307868247  -0.0194947746
C   -3.1258946533   3.9180140079   1.4776645940
C   -3.3465808009  -4.1167539940   0.8956159042
C   -4.0959316975  -2.0090411664   0.1974982853
C   -4.4095874072  -3.2310847992   0.7656957985
C   -2.5336391892  -6.2321225414   1.5910475656
C   -4.7552257488   0.1427898871  -0.5446797563
H    4.9559528769   2.8290606510   0.6088366246
H    4.5944096297   3.1909132784  -1.0575955591
H    2.3847524784   1.3977954876  -1.7254876673
H    3.1222178293   3.6081409051   1.8519807275
H    0.7211780858   3.7158397826   2.2999262317
H    5.5977108904   1.2681738086  -1.4572217008
H   -1.9250271906  -0.2921419356  -0.8530625406
H    5.0811062073  -1.5792649746  -1.4416753333
H    3.4898898727  -1.3517324843  -0.6701116760
H    4.7509655722  -2.3152716740   0.1428484280
H   -3.3484040002   4.9800107651   1.4484366142
H   -3.2501966355   3.5478666763   2.4946143716
H   -3.8039371542   3.3883769892   0.8090474304
H   -5.4110433570  -3.4788899030   1.0851225888
H   -2.9785685027  -7.1059640622   2.0585308905
H   -1.7451682989  -5.8445157432   2.2350759886
H   -2.1075053395  -6.5185887534   0.6302277386
H   -4.3593325478   0.0364630520  -1.5547886919
H   -5.6972846008   0.6815767222  -0.5922597519
H   -4.0562084123   0.7068411224   0.0721170455
H    0.0181441809  -3.1077313927  -0.2594400759
*