! 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   -1.5644287400   1.7041132130   0.6751572316
O   -4.0011987756  -1.2915147545   0.0256975562
O   -2.2557846703   1.7346418597   1.9422674637
O   -1.2318882326   2.9466335481   0.0132471798
O   -0.9204769088  -1.0271103156   1.5931776869
O    3.7199750581   2.9566769758   0.2162955205
O    5.8627260985  -0.7959501582   1.9122298652
N   -2.4717173611   0.7448127649  -0.2865627687
N   -0.0971507990   0.9433725056   0.8180727993
N    1.3202180558  -0.7598768306   1.5058462796
N    2.5071964526   1.1214345937   0.8362080964
N    3.5863448523  -0.7895094508   1.7021213524
C   -4.4243695900  -2.8847040597  -1.6292221549
C   -5.7786105911  -3.2199556723  -1.0521648141
C   -4.6194037086  -4.0595378488  -0.6889435033
C   -3.7153209875  -1.7049646245  -1.0961844177
C   -2.6664212867  -1.0393226497  -1.9078886816
C   -2.0515626970   0.1638893919  -1.4848078047
C   -2.2412842114  -1.6049270257  -3.1139600142
C   -1.0742211239   0.7563371823  -2.2807128250
C   -1.2530614087  -1.0275104431  -3.8861199473
C   -0.6752923984   0.1594904604  -3.4631693267
C    0.0310082769  -0.3223643228   1.3269693810
C    2.5213080336  -0.1027961964   1.3347296958
C    3.6827332345   1.7276142711   0.7018030909
C    4.7514857985  -0.1727179698   1.5596843203
C    4.8725085145   1.1170206126   1.0552891374
C    2.4955682297   3.5966208417  -0.1376423502
C    5.7794159967  -2.1150190535   2.4478386041
H   -4.2871702665  -3.1386681277  -2.6683595021
H   -6.1835030697  -2.5496862624  -0.3060861015
H   -6.5015468144  -3.6132181800  -1.7538142463
H   -4.5235865321  -5.0418503886  -1.1307160227
H   -4.2068696602  -3.9644241724   0.3068871942
H   -2.6774480165  -2.5290862140  -3.4612807507
H   -0.6237734490   1.6967207109  -2.0006367849
H   -3.1264399362   0.1399005631   0.2298540934
H   -0.9437467121  -1.4952139241  -4.8098934988
H    0.0891314677   0.6377905573  -4.0602313815
H    1.3916352950  -1.6972553739   1.8790674927
H    5.8280755014   1.6086697952   0.9491215564
H    2.7721841114   4.5859102819  -0.4904404057
H    1.8334969281   3.7037538192   0.7217816537
H    1.9826855589   3.0676473188  -0.9414984586
H    6.8027623008  -2.4059540220   2.6671385028
H    5.3540655000  -2.8155917693   1.7303056186
H    5.1956496035  -2.1402348673   3.3672011279
H    0.7694965253   1.4729745223   0.6384967388
*