! 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    1.8749649521  -0.2070624431  -1.4805402331
O    1.9050739691   1.2443706217  -1.4982646431
O    2.2556405265  -0.9443564215  -2.6660122486
O    2.8269471616   2.2773586344   1.4668095579
O    0.9115604192   1.1223507027   1.4080967035
O   -2.8244427499   2.4026179197  -0.1653172988
O    0.5852485203  -2.8280329886  -1.0103604938
N    0.3053875539  -0.5744580188  -1.0856166689
N   -1.4253032407  -1.9769732763  -0.4371443440
N   -3.5254544564  -1.4810775202   0.2671562597
N   -2.0543626742   0.2578188201  -0.3300212611
N   -4.2303667816   0.7831104927   0.3871809438
N   -5.6368064952  -0.9030778697   0.9694296057
C    2.8612973025  -0.7749932526  -0.1228048781
C    2.9649907072  -0.0097926497   1.0396078543
C    3.6037465886  -1.9331984399  -0.2884035270
C    3.8331172015  -0.4279443241   2.0374960545
C    4.4498720015  -2.3493841917   0.7284772919
C    4.5649420679  -1.5976938740   1.8856836196
C    2.1099804163   1.1862142126   1.3026725997
C   -0.1205227451  -1.8531907089  -0.8590897698
C   -2.3708073400  -1.0199254003  -0.1561359443
C   -4.4385039143  -0.5359525909   0.5326058502
C   -3.0337564836   1.1090560152  -0.0382990465
C   -1.5482794695   2.8980383873  -0.6043011530
C    2.1181222461   3.4853400997   1.7680894491
C   -1.3766302038   2.8222083913  -2.1030072452
C   -6.0760797555  -2.2515012587   1.2301570936
H    3.5378516028  -2.5074976574  -1.2005485035
H   -0.3432199456   0.1903514205  -0.8387585936
H    3.9292235544   0.1504614842   2.9464707874
H    5.0238340865  -3.2569321627   0.6061763065
H    5.2290605788  -1.9164545481   2.6770022853
H   -1.5424004922   3.9364376946  -0.2780193309
H   -0.7460196893   2.3847252798  -0.0743327158
H   -6.2833354630  -0.1559786898   1.1667584849
H    1.4247365138   3.7429294211   0.9677096673
H    1.5760581414   3.4026972145   2.7090145261
H    2.8743059653   4.2591878429   1.8516600956
H   -2.1781438586   3.3516796702  -2.6175074604
H   -0.4362943831   3.3024201269  -2.3735522639
H   -1.3465978542   1.7995170907  -2.4754768715
H   -6.3006855812  -2.3860115594   2.2879200262
H   -5.3062678706  -2.9611878766   0.9499827888
H   -6.9756230571  -2.4751754123   0.6586180599
H   -1.7220531912  -2.9314259404  -0.2804067197
*