! 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   -3.1148792596  -0.2790128132  -1.0712574210
O   -0.9782773307   1.2544254067   1.6275822023
N   -2.0926686600  -0.2327866920   0.2812342625
C    1.5372220422  -1.1212423790   0.3916700680
C    0.5123467871  -1.4874095645  -0.6749963450
C    2.7939054043  -0.4808440628  -0.1868040351
C   -0.6987263090  -2.2464514592  -0.1451315138
C    3.7888335677  -0.0713347993   0.8931488965
C   -1.5729927826  -1.4720940037   0.8328932635
C    5.1099978488   0.4775066450   0.3624397321
C    4.9725176240   1.7688789143  -0.4322699767
C   -1.7258705656   1.0273662759   0.6788139134
C   -2.3732758395   1.9978254616  -0.1896552308
C   -3.1267373220   1.4319044674  -1.1448605775
H    1.8152779541  -2.0226674778   0.9487561075
H    1.0948460854  -0.4358504830   1.1202957457
H    0.9952355494  -2.1130458179  -1.4312726572
H    0.1878539906  -0.5837657338  -1.2016834269
H    2.5081527416   0.3902853255  -0.7847488556
H    3.2752499608  -1.1815290078  -0.8785330083
H   -0.3704684463  -3.1529785463   0.3701986745
H   -1.3103503707  -2.5890084204  -0.9852025446
H    3.9978974370  -0.9395333220   1.5264390499
H    3.3231040102   0.6743983572   1.5468479339
H   -1.0207440906  -1.2010783814   1.7307472472
H   -2.4087532869  -2.0945200219   1.1575211883
H    5.7816874774   0.6510846478   1.2073092639
H    5.5948134761  -0.2829289933  -0.2573024561
H    4.4879628460   2.5473299492   0.1606772495
H    5.9485676736   2.1491534130  -0.7369832708
H    4.3829291467   1.6322386749  -1.3396577218
H   -2.2443560220   3.0613087030  -0.0596236460
H   -3.7075604101   1.9252245371  -1.9101621293
*