%chk=000022839.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000022839

0 1
 S   -5.907900     -0.1364000      0.4441000    
 S    7.857500      -1.036300     -0.8855000    
 O    1.991400       2.567000     -0.8046000    
 O   -7.194800      0.3177000     -6.6100001E-02
 O   -5.636400     -2.7500000E-02   1.870900    
 O    7.513800      -2.344900      -1.803500    
 O    8.455500     -4.4500001E-02  -1.767500    
 O    8.560900      -1.491400      0.3037000    
 N    2.596300       1.037100      0.9030000    
 N    2.043500      0.5647000       2.073900    
 N  -0.5653000       1.619900      0.3952000    
 N   -5.670100      -1.763100     -6.8499997E-02
 N   -1.488400       2.464900      0.3304000    
 C   0.5836000       2.121000       1.128400    
 C   0.9050000       1.163800       2.225400    
 C    1.792000       1.985400      0.2486000    
 C   -4.659400      0.7271000     -0.4266000    
 C    3.825500      0.5528000      0.4855000    
 C   -4.730700      0.8993000      -1.809100    
 C   -3.579500       1.248400      0.2862000    
 C   -2.576200       1.939100     -0.3867000    
 C  -4.4999998E-03  0.9386000       3.383500    
 C    4.396600       1.008500     -0.7084000    
 C    4.509300     -0.3976000       1.253000    
 C   -3.722200       1.592200      -2.478700    
 C   -2.642600       2.113400      -1.765900    
 C    6.308900     -0.4260000     -0.3587000    
 C    5.633700      0.5209000      -1.129100    
 C    5.746600     -0.8853000      0.8323000    
 C   -5.873300      0.3543000      -2.602400    
 C   -4.350100      -2.323300      4.2500000E-02
 C   -3.741600      -2.406600       1.289200    
 C   -3.697800      -2.775900      -1.098100    
 C   -2.461600      -2.950500       1.396800    
 C   -2.417900      -3.319900     -0.9903000    
 C   -1.799800      -3.407000      0.2571000    
 H   0.4933000       3.141300       1.514700    
 H   -3.501100       1.124900       1.362900    
 H  -0.2195000       1.894800       3.867300    
 H   0.4612000      0.2654000       4.107800    
 H  -0.9402000      0.4953000       3.033000    
 H    3.935900       1.738400      -1.359700    
 H    4.104600     -0.7816000       2.185800    
 H   -3.761700       1.737100      -3.555100    
 H   -1.861500       2.652800      -2.295200    
 H   -6.226200      -2.096100     -0.8654000    
 H    6.050200      0.8866000      -2.063600    
 H    6.250100      -1.628000       1.444700    
 H   -6.033500     -0.7111000      -2.436600    
 H   -6.790400      0.9182000      -2.410100    
 H   -5.678100      0.4520000      -3.677700    
 H   -4.245500      -2.086000       2.195000    
 H   -4.170300      -2.711400      -2.074400    
 H   -1.982400      -3.023600       2.368700    
 H   -1.902300      -3.675100      -1.877700    
 H  -0.8035000      -3.831100      0.3411000    
 H    6.977400      -2.165600      -2.611300    


%chk=000022839-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000022839

0 1
S -6.046182 1.303095 -0.380445
S 9.231093 1.936865 -0.693999
O 2.214278 2.422323 0.109520
O -6.795733 2.178879 -1.526233
O -5.755786 1.907431 1.094121
O 9.187364 1.249890 -2.423391
O 9.411391 3.542245 -0.790446
O 10.257891 1.044190 0.182851
N 3.519390 0.518571 0.747810
N 3.281294 -0.773563 1.338827
N 0.184458 0.079769 0.138989
N -7.213062 -0.204649 -0.128338
N -0.970847 0.577325 0.468230
C 1.210139 0.370353 1.176664
C 1.988255 -0.877006 1.572950
C 2.333368 1.273944 0.594024
C -4.354694 0.652809 -1.017140
C 4.853107 0.864669 0.400431
C -4.224134 0.097356 -2.312733
C -3.295015 0.807540 -0.114170
C -2.006877 0.373436 -0.508489
C 1.376320 -2.109692 2.155471
C 5.136974 2.120077 -0.206559
C 5.896455 -0.060928 0.676804
C -2.907785 -0.312837 -2.676211
C -1.816276 -0.186181 -1.801640
C 7.470604 1.502719 -0.265184
C 6.465063 2.440590 -0.546857
C 7.223086 0.258291 0.336906
C -5.376816 -0.079665 -3.279302
C -6.691211 -1.344798 0.541115
C -6.280493 -1.220846 1.898743
C -6.630838 -2.613467 -0.102611
C -5.818726 -2.356873 2.592505
C -6.204588 -3.749799 0.616464
C -5.786225 -3.625306 1.962189
H 0.749059 0.876116 2.050868
H -3.451352 1.262865 0.869273
H 0.847157 -1.882399 3.099918
H 2.148298 -2.869882 2.352750
H 0.626324 -2.529207 1.458843
H 4.329734 2.826383 -0.408156
H 5.653778 -1.014973 1.147459
H -2.756285 -0.734975 -3.676034
H -0.811485 -0.500222 -2.099941
H -7.625208 -0.374167 -1.061976
H 6.710541 3.403283 -1.005335
H 8.044611 -0.432913 0.547724
H -5.977447 -0.972805 -3.012946
H -6.050866 0.794278 -3.272586
H -5.003799 -0.234107 -4.304672
H -6.347033 -0.243666 2.386690
H -6.941320 -2.710107 -1.151316
H -5.504833 -2.257405 3.637301
H -6.187623 -4.728172 0.123829
H -5.446113 -4.507042 2.515583
H 10.085119 1.419464 -2.833941


