! 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    1.2086427777   1.4869129021   1.6466036877
F   -0.1580947178  -2.4399535878  -0.5732090074
F    1.5728418484  -3.5461774358  -1.2091850836
F    0.2930246242  -2.6138218344  -2.6678247758
O    1.2567969623   0.4011936779   2.6109830064
O    0.9892937711   2.8339589341   2.1327923665
O    0.1969205809   2.7837460913  -0.8136804153
O   -3.1450012751  -1.8643003686   1.7629158843
N   -0.0416631128   1.0475345960   0.6294355668
N   -1.6607563552   1.5099911680  -0.9776381525
N   -3.7227282990   0.5871298721  -1.2887163170
N   -2.3424680440  -0.1937701780   0.4447391623
N   -4.4700293323  -1.1369943697   0.1293810977
C    3.0990699945   0.3186197425  -0.0218338309
C    2.3773058159  -1.0034151520  -0.0507045924
C    2.6497714387   1.4793624495   0.6169903712
C    1.6739030817  -1.1888142181  -1.3976219490
C    4.2880462644   0.4201712868  -0.7402415284
C    3.3451889249   2.6816561909   0.5359311345
C    0.8512022432  -2.4449299792  -1.4614146314
C    4.9939253000   1.6089334878  -0.8250243387
C    4.5208579477   2.7461953592  -0.1887330850
C   -0.4534682202   1.8494657440  -0.4008677723
C   -2.6043813086   0.5974092813  -0.5867906115
C   -4.6310216482  -0.3002743518  -0.8862620378
C   -3.3078471010  -1.0413747103   0.7560309782
C   -5.9025195654  -0.3634439099  -1.6495071552
C   -1.9272757617  -1.8186944213   2.5101178332
H    3.1167578137  -1.7938812959   0.0868507485
H    1.6749828053  -1.1061010244   0.7718320232
H    1.0169952486  -0.3445911912  -1.6136760798
H    2.4075222638  -1.2234418446  -2.2051271593
H    4.6700988527  -0.4604767448  -1.2419282293
H    2.9778012484   3.5667616514   1.0338551129
H    5.9156170730   1.6458033355  -1.3896918373
H    5.0611363904   3.6802534999  -0.2521780062
H   -0.6897247548   0.3133356334   0.9490130370
H   -1.9241464029   2.0899417311  -1.7646261493
H   -6.2498436878   0.6344319013  -1.9105100469
H   -5.7341437581  -0.9016713741  -2.5848130968
H   -6.6757256528  -0.8855527406  -1.0928717897
H   -2.0409175419  -2.5549686954   3.2996694755
H   -1.7698376294  -0.8383472662   2.9587560691
H   -1.0722333715  -2.0919004893   1.8928287001
*