! 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    0.4855614730  -2.6898407196  -1.2051952645
O   -0.7408107063  -3.1419102104  -1.8388384863
O    1.3896709519  -3.6592398947  -0.6216608868
O    0.4739681471   2.1020442967  -0.6437277543
O    0.1200255174   0.9794562768  -2.5315881863
O    1.8117987462  -1.6282293288   1.3477962320
O   -3.8397101829   0.4600376270  -0.4344595533
O   -2.6862722671   3.0802376176   3.2216137731
N   -0.0189046601  -1.6219229288  -0.0295782857
N    0.1130686119  -0.2356988206   1.8262366864
N   -1.8792716068   0.0855870910   0.6776104750
N   -1.2765263316   1.4216557127   2.5263872834
C    1.3772147167  -1.6631522215  -2.3855508672
C    2.3739595508  -0.7855988600  -1.6974108593
C    2.0775709287   0.5071968773  -1.2329333672
C    3.6218339039  -1.3304368382  -1.4210368774
C    3.0347673024   1.2020952529  -0.4947307448
C    4.5728983204  -0.6231868282  -0.7043527082
C    4.2746954102   0.6441394150  -0.2326328801
C    0.7933981779   1.1924433812  -1.5492609754
C    0.7187829415  -1.2027364729   1.0533037384
C   -1.0674617600   0.4518643145   1.6554156736
C   -3.0107154048   0.7716583532   0.5474469414
C   -2.4134726819   2.0900230119   2.3897493325
C   -3.3481612378   1.8080269033   1.3993774625
C   -0.6295564410   2.9633707979  -0.9328213720
C   -3.4662297568  -0.5672885388  -1.3513511967
C   -1.7375530994   3.4185485897   4.2316930608
H    0.6247388656  -1.1252470699  -2.9537653290
H    1.8644204440  -2.3757517521  -3.0542199938
H    3.8539687479  -2.3258379523  -1.7762625152
H   -0.9488635641  -1.1901403164  -0.1447727905
H    2.8255628904   2.1991102854  -0.1347620008
H    5.5403622573  -1.0658139141  -0.5100789538
H    5.0061544383   1.2051919926   0.3325050128
H    0.6804328439   0.0775921223   2.6026542196
H   -4.2647671396   2.3689261637   1.2925771184
H   -0.7903960734   3.5556626579  -0.0371437463
H   -0.3907952358   3.6282302902  -1.7628067313
H   -1.5342186653   2.4090034709  -1.1745773832
H   -4.2837570794  -0.6371281414  -2.0628937498
H   -2.5532623119  -0.3106795282  -1.8910635140
H   -3.3486384396  -1.5298279991  -0.8536980142
H   -0.7835781639   3.7223321250   3.8021521717
H   -2.1703429537   4.2573384142   4.7692365532
H   -1.5752795848   2.5940151286   4.9247701402
*