! 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   -1.1189992580  -0.2209042760   2.8310317355
O   -0.0042227651   0.3136513646   3.6204270231
O   -0.6907578498  -1.7566937545   2.3053054337
O   -0.1586712468  -0.9527230618  -1.4591354991
O   -3.1644847515   0.2691724662   0.8308607663
O    0.3177146151   3.0834981927  -4.2367035319
O    2.6603196618   2.2413825160  -0.3129494800
N   -1.4033182459  -2.6199945749  -0.5775253726
N   -0.9961926050   0.6210377154   1.3912934366
N    1.5323724693  -2.1105878661   2.6771894488
N   -1.8760837562   1.4848721984  -0.5736768348
N   -0.7886104584   2.2940077516  -2.3996182888
N    0.4005637031   1.9171906233  -0.3988324677
C    0.5680360470  -1.9599461900   1.7971687196
C    0.7462359387  -2.0230363198   0.4162268671
C   -0.3284195087  -1.8214086987  -0.6080111342
C    2.0486705851  -2.2038725153  -0.0354799625
C    3.0760042406  -2.3587276443   0.8779243464
C    2.7645377576  -2.3135086551   2.2255142242
C   -1.5412108841  -3.8050765342   0.2422376189
C   -2.5113117061  -2.3754930931  -1.4790113070
C   -2.0790311349   0.7490651956   0.5661601758
C   -0.6913742457   1.9067942996  -1.1421469482
C    0.3390901519   2.6853569361  -2.9750315836
C    1.5279632899   2.2747589864  -0.9993705463
C    1.5652835781   2.6872899779  -2.3199437665
C   -0.9177144191   3.0534099160  -4.9485717438
C    2.6431775502   1.7295995545   1.0171095039
H    2.2514362157  -2.2383361566  -1.0974527984
H   -0.1113871475   1.0660090908   1.1022879923
H    3.5349186678  -2.4461216465   2.9742329585
H   -0.5981774473  -4.1007609020   0.6919376140
H   -2.2844022350  -3.6676079384   1.0275732644
H   -1.8664760623  -4.6332527044  -0.3885571999
H   -2.4722707679  -1.3709614978  -1.8876050797
H   -3.4495083744  -2.4901999410  -0.9365878355
H   -2.5084452413  -3.0861890897  -2.3078966451
H   -2.6774749161   1.5157569268  -1.1900159430
H    2.4814998686   2.9860833361  -2.8073756571
H   -0.6875162404   3.4081628033  -5.9491670627
H   -1.6599270135   3.7111339613  -4.4977081767
H   -1.3217059606   2.0434708896  -5.0108080466
H    2.0030794252   2.3179637434   1.6742043347
H    3.6675026861   1.7955512199   1.3724242977
H    2.3344162677   0.6823431488   1.0387110932
H    4.0950140901  -2.5139316380   0.5550644130
*