! 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   -0.8374576378   1.3331824433  -1.6630242792
O   -3.4128245132  -1.6257903443  -1.8163312549
O   -0.8608517146   2.7173424590  -1.2429247678
O   -0.6874415067   1.0118531633  -3.0631062554
O    0.0242871591  -1.4778353284  -1.3498226257
O    3.5672323881   3.1517650615   0.9599739782
O    6.0877328256  -0.6928947288   1.5989259528
N   -2.1880823968   0.5478905257  -1.1898857521
N    0.4068259185   0.6866497418  -0.7732510081
N    1.9128059576  -0.9878068959  -0.2128882571
N    2.7127773617   1.1093889835   0.3890514315
N    3.9896751330  -0.8496550203   0.7037699408
C   -4.9671332094  -2.6741048824  -0.4180942881
C   -4.7039026255  -4.1027068026  -0.8588968755
C   -5.6969267064  -3.2861055720  -1.5866283128
C   -3.9110681900  -1.6803320341  -0.6942246866
C   -3.4547169179  -0.7724643753   0.3865609296
C   -2.5900145203   0.3177101796   0.1273068887
C   -3.8543848986  -0.9976617586   1.7071688904
C   -2.1973846270   1.1490435694   1.1730861141
C   -3.4363316782  -0.1894509857   2.7455143863
C   -2.6115984053   0.8897107888   2.4676355886
C    0.7321287402  -0.6439217084  -0.8244435567
C    2.9106166663  -0.1958264278   0.3170612675
C    3.7096487569   1.8399685396   0.8794499904
C    4.9723697466  -0.1081538687   1.1965083770
C    4.8968243746   1.2751262025   1.3100724821
C    2.3524426649   3.7448260776   0.5058813294
C    6.2081364776  -2.1098093281   1.4902001694
H   -5.5440782777  -2.5613409302   0.4867005022
H   -3.7522307674  -4.3023583086  -1.3338829374
H   -5.0497794171  -4.8780829519  -0.1891951194
H   -6.7471550341  -3.4896346787  -1.4278049858
H   -5.4455495115  -2.9292576981  -2.5763187420
H   -4.4941306256  -1.8354295454   1.9410637428
H   -1.5780953182   2.0150962636   0.9949431563
H   -2.4560008163  -0.2222948826  -1.8186311946
H   -3.7556715897  -0.3954467068   3.7571177341
H   -2.2863294295   1.5466006876   3.2629033744
H    2.1224183272  -1.9768976878  -0.2446311193
H    5.7083988058   1.8680478787   1.7051495055
H    2.1888390577   3.5643985583  -0.5568572041
H    2.4698412962   4.8129117151   0.6645203607
H    1.4945329025   3.3964322919   1.0813059214
H    6.1339588635  -2.4424068723   0.4555242233
H    5.4592813031  -2.6251073533   2.0905727678
H    7.1969565008  -2.3483278144   1.8716028434
H    1.0927556235   1.3226065345  -0.3383170511
*