%chk=000094108.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000094108

0 1
 S   -2.047700     -0.9674000      -1.390500    
 S    2.662700     -0.7162000     -0.9105000    
 O   -2.633000      0.9496000      0.4583000    
 O   -4.152300       3.138500      0.1722000    
 N   -2.530700      -1.296100       1.226300    
 N    3.996200      0.8289000      0.8227000    
 C   -1.912300     -0.2880000      0.3391000    
 C  -0.4347000     -0.1181000      0.7383000    
 C   0.2719000      0.9608000     -9.1799997E-02
 C  -0.6279000       2.165300     -0.2568000    
 C   -1.999200       2.084200      2.5200000E-02
 C   -2.938700      -2.455200      0.5816000    
 C    1.593400       1.271600      0.5486000    
 C   -2.758300      -2.475400     -0.8066000    
 C   -2.744700      -1.067000       2.640300    
 C  -0.1190000       3.378400     -0.7522000    
 C   -2.822400       3.206300     -0.1221000    
 C    2.727200      0.6143000      0.2819000    
 C   -3.504900      -3.576100       1.189500    
 C   -3.120000      -3.565400      -1.589300    
 C  -0.9450000       4.492500     -0.9100000    
 C   -2.295400       4.408600     -0.5872000    
 C   -3.873500      -4.682700      0.4170000    
 C   -3.681300      -4.677100     -0.9668000    
 C    4.947600     -6.6600002E-02  0.2977000    
 C    4.416500     -0.9721000     -0.6484000    
 C    4.394000       1.816500       1.807300    
 C    6.301800     -0.1386000      0.6111000    
 C    5.202200      -1.930200      -1.274000    
 C   -5.030800       2.767200     -0.8873000    
 C    7.101900      -1.101000     -1.4200000E-02
 C    6.556200      -1.989700     -0.9494000    
 H   9.5200002E-02  -1.078000      0.6834000    
 H  -0.3941000      0.1818000       1.796400    
 H   0.4041000      0.6012000      -1.118200    
 H    1.598300       2.064900       1.291800    
 H   -2.178700      -1.788400       3.238800    
 H   -3.807400      -1.151900       2.891800    
 H   -2.422500     -6.4499997E-02   2.940000    
 H   0.9310000       3.469400      -1.020200    
 H   -3.666500      -3.612600       2.263100    
 H   -2.973900      -3.560800      -2.664900    
 H  -0.5324000       5.424500      -1.285400    
 H   -2.932800       5.280000     -0.7084000    
 H   -4.312700      -5.552900      0.8971000    
 H   -3.971900      -5.541300      -1.557100    
 H    3.563000       2.453200       2.123800    
 H    5.165900       2.479700       1.400900    
 H    4.785100       1.329600       2.707600    
 H    6.755200      0.5351000       1.331500    
 H    4.783700      -2.620600      -1.999000    
 H   -4.778000       1.773300      -1.270000    
 H   -4.987800       3.503000      -1.696600    
 H   -6.050400       2.740400     -0.4933000    
 H    8.159700      -1.160200      0.2282000    
 H    7.194100      -2.730000      -1.424200    


%chk=000094108-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000094108

0 1
S -1.705131 -1.298039 -1.310228
S 3.112733 -0.822955 -0.947000
O -2.503066 0.708978 0.493306
O -4.135963 2.974491 -0.091891
N -2.449572 -1.516014 1.271742
N 4.221517 0.870844 0.803956
C -1.707428 -0.562831 0.476345
C -0.275093 -0.260508 0.928771
C 0.425956 0.757659 -0.018340
C -0.496362 1.951863 -0.300033
C -1.893426 1.862080 -0.059639
C -3.330382 -2.353714 0.554677
C 1.765982 1.179378 0.554164
C -3.097091 -2.383165 -0.847803
C -2.664443 -1.279181 2.706386
C 0.028749 3.161767 -0.813384
C -2.753760 2.963485 -0.345229
C 2.950832 0.567421 0.259705
C -4.361259 -3.148306 1.105849
C -3.862393 -3.186743 -1.704171
C -0.809981 4.266077 -1.071372
C -2.197743 4.164516 -0.837625
C -5.131696 -3.968417 0.245283
C -4.889927 -3.992759 -1.146508
C 5.309530 0.143110 0.280201
C 4.920845 -0.831116 -0.682978
C 4.336623 1.917117 1.821200
C 6.677877 0.282092 0.607790
C 5.853993 -1.667019 -1.310202
C -4.950603 1.838103 -0.575481
C 7.623987 -0.561428 -0.022036
C 7.224842 -1.529728 -0.970884
H 0.300708 -1.199295 0.969029
H -0.308269 0.174288 1.945816
H 0.606225 0.238689 -0.986715
H 1.749424 1.996174 1.284931
H -2.617915 -2.237079 3.255897
H -3.643915 -0.799140 2.900726
H -1.877511 -0.620898 3.101698
H 1.106133 3.224108 -1.002548
H -4.568398 -3.130401 2.180099
H -3.672544 -3.195492 -2.782386
H -0.390009 5.197696 -1.464846
H -2.879421 4.997537 -1.035120
H -5.930380 -4.586110 0.670410
H -5.494955 -4.628478 -1.801032
H 3.634081 1.719203 2.652242
H 4.106024 2.914167 1.398275
H 5.357179 1.933789 2.229609
H 7.015592 1.030766 1.330520
H 5.534812 -2.411039 -2.046793
H -4.750701 0.926719 0.009150
H -4.748508 1.642153 -1.645748
H -5.992761 2.168136 -0.444088
H 8.683853 -0.453821 0.232602
H 7.969109 -2.174027 -1.449200


