! 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   -2.5182695479   0.7587936812  -0.9321870789
O    4.6267791721  -0.4132944973  -0.9381905538
O   -2.8456246555   0.5177083129  -2.3201258655
O   -3.0873551572   1.9034473861  -0.2463221993
O    1.2221806665   2.4024304811   0.1828151994
O   -0.2850089566  -0.9770280987  -1.7931067164
O   -1.5741352736   1.0031301611   2.0918176952
O   -3.6221007009   0.9850342775   2.9915094844
N    3.1824692136   1.2218152906  -0.2301204310
N    1.3435770938   0.3472560901  -0.9280135966
N   -0.8677955174   0.9851445487  -0.8035294541
N    2.3344288626  -0.5371827071  -1.2891433599
C   -2.8804101670  -0.7072757635  -0.0057459507
C    3.4043040534   0.0247796841  -0.8522949761
C   -3.0416252964  -0.6608193066   1.3810804484
C    1.8416566139   1.4528339353  -0.2639870088
C    0.0243157203   0.0391559023  -1.2242612537
C    4.8292952965  -1.6980596927  -1.5654270032
C   -3.1241895624  -1.8723952333  -0.7167034417
C    6.2971419090  -2.0340604488  -1.4777734578
C    4.1791326504   2.0853927955   0.3664735343
C   -3.4598792247  -1.8089553308   2.0384910412
C   -3.5115048750  -3.0176248822  -0.0379901401
C   -3.6808033736  -2.9846692086   1.3355310364
C   -2.8004515710   0.5455637934   2.2276496783
C    6.8128553077  -2.1795507568  -0.0544149094
C   -1.2181705698   2.1757838459   2.8332795838
H   -0.5433490533   1.7971989048  -0.2751029701
H    4.4981679439  -1.6408516913  -2.6039621667
H    4.2224330689  -2.4448981984  -1.0481578067
H   -3.0273719394  -1.8978461332  -1.7916679132
H    6.4260008444  -2.9753803324  -2.0165629334
H    6.8790483808  -1.2878979978  -2.0239575893
H    3.6834100451   2.9722020152   0.7484811757
H    4.6777852644   1.5813542412   1.1905959466
H    4.9118663252   2.3887982558  -0.3766240951
H   -3.5991015022  -1.7915106913   3.1108940325
H   -3.6935680899  -3.9279281908  -0.5912676595
H   -3.9940290456  -3.8727625493   1.8663958095
H    7.8574587530  -2.4904296220  -0.0543969684
H    6.7533289975  -1.2436124940   0.5012765105
H    6.2459028003  -2.9315216223   0.4972081123
H   -0.1859044465   2.3884120762   2.5741472592
H   -1.2923731585   2.0006571355   3.9057653086
H   -1.8452263562   3.0218924643   2.5545118471
*