! 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    1.5013354658  -2.1161772933   0.3184312671
O    1.6958288981  -3.3624139300  -0.3904996028
O    1.1012213384  -2.1383008175   1.7137763066
O    2.5725040135   0.2152384949   3.2802929001
O    1.1714760206   0.9326413518   1.6885872327
O   -4.4786795136   2.2617007905  -2.3696304007
O    1.2113446925  -1.3146791824  -2.5112926711
N    0.3086868176  -1.2346205561  -0.4275058433
N   -0.7158390953  -0.1774358396  -2.2222541653
N   -1.8963826829   0.1518115285  -0.2530341217
N   -2.6241499590   1.0548007185  -2.3035635127
N   -3.8773205664   1.4375710709  -0.3361081170
N   -3.1347013622   0.5342485415   1.6283129301
C    2.9774402599  -1.1478772742   0.1737713812
C    3.2157598706  -0.1010857358   1.0640323965
C    3.9224728679  -1.5182409835  -0.7701210754
C    4.4270492884   0.5713844048   0.9935395127
C    5.1191239095  -0.8215403970  -0.8417263411
C    5.3703865101   0.2175199112   0.0389397786
C    2.1903119463   0.3903964264   2.0335991058
C    0.3326351396  -0.9417868001  -1.7622977320
C   -1.7882586634   0.3606049038  -1.5533809019
C   -2.9660002457   0.7116917114   0.3257220248
C   -3.6479397387   1.5666116473  -1.6224912198
C   -5.6172371520   2.8907374487  -1.7602488432
C    1.6866940370   0.6739629562   4.3078914033
C   -6.3723732752   3.6118000239  -2.8466204217
C   -2.2158448160  -0.2029381089   2.4632073979
H    3.7405516167  -2.3445780339  -1.4411257774
H   -0.4376303549  -0.8041475116   0.1441195317
H    4.6332034544   1.3848441849   1.6761362002
H    5.8560319999  -1.1014536836  -1.5811168831
H    6.3064782157   0.7562961374  -0.0095247135
H   -6.2446231322   2.1359854779  -1.2841016441
H   -5.2827493907   3.5873033277  -0.9900397816
H   -3.9311202520   0.9802425984   2.0528056119
H    1.5445325869   1.7524303209   4.2560414690
H    0.7204911764   0.1737562422   4.2454463020
H    2.1646929119   0.4155662249   5.2473040369
H   -6.7365197297   2.9251182833  -3.6107611377
H   -7.2367964964   4.1068912197  -2.4052002102
H   -5.7601040408   4.3760472935  -3.3253622840
H   -1.2284274251   0.2565277556   2.4785046001
H   -2.1172527453  -1.2389008059   2.1399990532
H   -2.6069909653  -0.2025194643   3.4758265239
H   -0.6816588735   0.0234226107  -3.2132652979
*