! 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   -2.4709139711   0.7942329322  -1.0502108507
O    4.6741582695  -0.2748498622  -1.0772645080
O   -2.9054559933   0.5572192406  -2.4088327700
O   -3.0389287878   1.8923150848  -0.2909604579
O    1.2536001505   2.5683457722  -0.0839186483
O   -0.2306645884  -0.8794645416  -1.9631136372
O   -2.9366301404   0.8594062534   2.9524759602
O   -0.9795333350   0.9814416965   1.8753171390
N    3.2159505962   1.3712114134  -0.4294972728
N    1.3853926349   0.4766810523  -1.1251259705
N   -0.8303648854   1.1157089017  -1.0592522338
N    2.3805456201  -0.4192681438  -1.4427744043
C   -2.6646711917  -0.7026114121  -0.1232178379
C    3.4454194826   0.1548549412  -1.0103296636
C   -2.5516676349  -0.6971137872   1.2682409828
C    1.8751677990   1.6035218933  -0.4889109322
C    0.0716973531   0.1566432568  -1.4273631254
C    4.8981436844  -1.6129574358  -1.5759476489
C   -3.0433514495  -1.8454124740  -0.8088937754
C    4.5806140526  -2.6718786848  -0.5428916556
C    4.2064020333   2.2584057841   0.1419408683
C   -2.8247005901  -1.8679877978   1.9606372527
C   -3.2966145097  -3.0109408439  -0.1018699575
C   -3.1867604061  -3.0212117826   1.2779308001
C   -2.0644209919   0.4838077221   2.0422692073
C    5.3642964053  -2.5167691780   0.7509869666
C   -2.5634651947   1.9452962959   3.8106385963
H   -0.5190605375   1.9194771486  -0.5098156679
H    5.9566853429  -1.6242077692  -1.8288818283
H    4.3272506863  -1.7593618305  -2.4940609923
H   -3.1502739465  -1.8377008107  -1.8833677041
H    3.5084794471  -2.6968539674  -0.3388929066
H    4.8219710889  -3.6297933063  -1.0101728327
H    4.7066957048   1.7841984444   0.9824826499
H    4.9391685511   2.5432471770  -0.6083228549
H    3.7046932310   3.1536425795   0.4952053908
H   -2.7413878337  -1.8894559766   3.0386490004
H   -3.5865029774  -3.9050001695  -0.6352692521
H   -3.3861223216  -3.9276755814   1.8322122101
H    6.4397570205  -2.5023062942   0.5657983208
H    5.1053101459  -1.5991558343   1.2803007124
H    5.1582307955  -3.3467526703   1.4265539976
H   -3.4094859509   2.1028686682   4.4717546132
H   -2.3775160668   2.8523602078   3.2370801971
H   -1.6822940926   1.6964357294   4.4002717127
*