! 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   -1.5796446299   0.3469706954   1.5883791494
O   -2.1857640921   1.3093727371   2.4848139677
O   -1.4268727502  -1.0317180093   2.0195751578
O   -1.7384303017  -2.9309680416  -0.7518659274
O   -0.6235069084   2.8634212866   0.3817611937
O   -0.0751163722  -1.4340231166  -0.7484063530
N   -0.0384085114   0.8329925650   1.2215334362
N    1.4997010826   2.1471176701   0.0932175604
N    3.5740835623   1.6157380040  -0.6907810731
N    2.4028481419   0.0837280832   0.6731715559
C   -2.4822865678   0.3575231151   0.0624751328
C   -2.3264662139  -0.6794493710  -0.8593779896
C   -3.4292679979   1.3504653699  -0.1290224192
C   -3.1483387215  -0.7040932306  -1.9772070063
C   -4.2255338434   1.3238702393  -1.2643198743
C   -4.0876444491   0.2972879986  -2.1825677459
C    0.2167431507   2.0026965803   0.5567098972
C   -1.2477186942  -1.7081710836  -0.7577560115
C    2.5329115480   1.2282630466   0.0326912606
C    4.5744375786   0.7492176494  -0.7988704424
C    3.3897884709  -0.8087676609   0.5504919478
C    4.5134997491  -0.5029599530  -0.1901536621
C    5.7678248058   1.1478919883  -1.5968913351
C    3.2057668810  -2.1124170296   1.2447734875
C   -0.7977278149  -4.0111626532  -0.7515890920
H   -3.5617425139   2.1376272816   0.5982340810
H   -3.0469723179  -1.4980259010  -2.7048878006
H   -4.9596017161   2.1019110950  -1.4189751956
H   -4.7133361894   0.2682101771  -3.0637297174
H    1.6658360271   3.0107970951  -0.4057388164
H    5.3232338043  -1.2108963505  -0.2954996041
H    5.9726360140   0.4112256452  -2.3742933284
H    5.6291025142   2.1198396424  -2.0635012911
H    6.6524945375   1.1915623341  -0.9598205604
H    2.2750348901  -2.5815726542   0.9203265037
H    4.0291559618  -2.7947693329   1.0466004392
H    3.1323358388  -1.9622101064   2.3234724732
H   -0.1619715803  -3.9794578496   0.1325725870
H   -0.1789632770  -3.9939453625  -1.6478089777
H   -1.3905360883  -4.9203778983  -0.7375954591
H    0.7194349337   0.1251699318   1.2217735873
*