! 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   -2.4553355258   0.7361084565  -1.0758366452
O    4.7099251521  -0.1611554109  -0.8849734897
O   -2.8492956069   0.4056238151  -2.4272754297
O   -3.0682857632   1.8629390674  -0.3980911131
O    1.2036644446   2.6481680663  -0.1158881509
O   -0.1553392772  -0.9227869763  -1.8572449079
O   -3.0410399218   1.0329064417   2.9041965876
O   -1.0577713619   1.1454947109   1.8740896802
N    3.2001264383   1.4819132886  -0.3556069292
N    1.4082958432   0.5140740914  -1.0544429482
N   -0.8234311313   1.0985062491  -1.0648273630
N    2.4308382999  -0.3726150061  -1.3037544689
C   -2.6361618449  -0.7059982029  -0.0631209613
C    3.4708860043   0.2456972595  -0.8722266140
C   -2.5671397855  -0.6107494971   1.3282776168
C    1.8564379250   1.6799487449  -0.4590744832
C    0.1097463477   0.1461695253  -1.3675498168
C    4.9753205003  -1.5009824073  -1.3534720111
C   -2.9620533283  -1.8998213080  -0.6862013911
C    4.6881480804  -2.5436357657  -0.2939167881
C    4.1554696935   2.4179060446   0.1976244040
C   -2.8292543820  -1.7439712917   2.0845814046
C   -3.2038225091  -3.0264637184   0.0851814254
C   -3.1361771238  -2.9479268815   1.4655632992
C   -2.1333878925   0.6274439313   2.0424988121
C    5.0277331260  -3.9326517952  -0.8143831650
C   -2.7187656008   2.1754209406   3.7078968740
H   -0.5444424669   1.9353066033  -0.5486176368
H    6.0332743624  -1.4901005146  -1.6089136941
H    4.4086269137  -1.6864689580  -2.2680275699
H   -3.0350226107  -1.9627115312  -1.7617180716
H    5.2791371621  -2.3251374503   0.5980198118
H    3.6368625295  -2.5096419481  -0.0020148685
H    4.8956266234   2.6920836269  -0.5495327453
H    3.6234784000   3.3126722025   0.5048245086
H    4.6502972148   1.9903500649   1.0658852224
H   -2.7793461297  -1.6960415045   3.1638619864
H   -3.4499860209  -3.9606305313  -0.3992325584
H   -3.3284692830  -3.8233746499   2.0699337120
H    6.0780633088  -4.0087105967  -1.0996866801
H    4.8391570918  -4.6863141140  -0.0507260107
H    4.4262661928  -4.1910349656  -1.6871689407
H   -3.5864637575   2.3482762189   4.3362421794
H   -2.5385655779   3.0525777087   3.0881826160
H   -1.8486139154   1.9828574218   4.3337931526
*