! 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    1.8221579315  -0.8919759998  -1.3397671381
O    2.2549912208  -2.1180166339  -1.9700224867
O    1.8761723889   0.3486904955  -2.0793476577
O    2.4069869211   2.6116011471   1.6321907873
O    0.8230212681   1.6551974506   0.3652254335
O    0.5891332024  -2.9110561405   0.3746630325
O   -5.7607013319  -0.8277134720   0.9621673334
O   -2.9495560466   1.8497043500  -1.7002832843
N    3.6599746990  -1.5389353932   0.6232097976
N    0.2497037425  -1.0371341750  -0.8578813207
N    4.2625290031  -1.0527616769   1.6983749445
N   -1.4771994851  -2.0053205069   0.3576024642
N   -3.6386552792  -1.3644482637   0.6228348603
N   -2.1823416361  -0.0545197414  -0.6958664812
C    2.7328656206  -0.6822678107   0.1536030600
C    2.7498790808   0.4324871362   0.9795429389
C    3.7337950907   0.1321377242   1.9254626456
C    4.0675314333  -2.8474910803   0.1393132449
C    1.8853492783   1.6156054421   0.9366137279
C   -0.1614362037  -2.0410947482  -0.0196445213
C    1.6575575576   3.8376350451   1.7399806568
C   -2.4756435928  -1.0932242021   0.0751302497
C    1.7762603329   4.6952036450   0.5011791351
C   -4.6197110543  -0.4982447092   0.3763503729
C   -3.1689025543   0.7963768216  -0.9363838041
C   -4.4465906460   0.6269186175  -0.4137804672
C   -6.8896048984   0.0216252648   0.7935166919
C   -1.6484840020   2.0501582632  -2.2524796664
H    4.0597672302   0.7232558460   2.7659276466
H   -0.4011374603  -0.2587103173  -1.0353400398
H    4.7260418035  -3.2661234862   0.8921002420
H    4.6097254503  -2.7647580666  -0.7986841145
H    3.2089521017  -3.4982180381   0.0175578486
H    2.0961620442   4.3428770347   2.5983220880
H    0.6157620313   3.6174240834   1.9764534492
H    1.3007232871   4.2402173049  -0.3671807132
H    1.2822518005   5.6496219124   0.6884098570
H    2.8186985143   4.9034517229   0.2598431638
H   -5.2289291419   1.3394065011  -0.6270696746
H   -7.1839258515   0.0943498603  -0.2546022585
H   -7.6983016402  -0.4357078528   1.3561015143
H   -6.7014456304   1.0202696733   1.1908251826
H   -0.9003520045   2.1895732214  -1.4730154367
H   -1.3584821976   1.2268005315  -2.9055305284
H   -1.7190328593   2.9591474699  -2.8431105263
H   -1.7513780370  -2.7643416663   0.9677840926
*