%chk=000076978.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000076978

0 1
 S    2.925300      0.6650000       2.101500    
 O   -2.161100      -3.817200      0.2635000    
 O  -0.6977000       1.974000     -0.4699000    
 O   -4.085300      -2.091800      0.2663000    
 O    2.255100     -0.7869000       2.435200    
 O    4.025600      0.8524000       3.033300    
 O    1.858200       1.646000       2.000400    
 N    1.386000      0.4033000     -0.5023000    
 C  -0.9463000     -0.3678000     -0.2041000    
 C   -1.834300      -1.428400     -1.2200000E-02
 C   0.4275000     -0.6172000     -0.3068000    
 C   -2.897300       1.268300     -0.1896000    
 C   -1.445300       1.019300     -0.2999000    
 C   -3.785100      0.2076000      2.4000001E-03
 C    2.786100      0.3804000     -0.6309000    
 C   -3.286100      -1.179300      9.8099999E-02
 C   -1.348400      -2.738300      7.7100001E-02
 C   0.9074000      -1.924200     -0.2173000    
 C    3.606300      0.4931000      0.4970000    
 C    3.370600      0.2456000      -1.894800    
 C   2.1299999E-02  -2.982500     -2.5699999E-02
 C   -3.383100       2.578300     -0.2783000    
 C   -5.158900      0.4571000      0.1057000    
 C    4.994700      0.4712000      0.3622000    
 C    4.758800      0.2238000      -2.029300    
 C    2.527000      0.1249000      -3.122400    
 C    5.570800      0.3367000     -0.9010000    
 C   -4.752900       2.822400     -0.1749000    
 C   -5.638900       1.764100      1.6700000E-02
 H    1.014400       1.345800     -0.5348000    
 H    1.966200      -2.155900     -0.2940000    
 H   0.4056000      -3.996900      4.2399999E-02
 H   -2.715000       3.422400     -0.4273000    
 H   -5.871600     -0.3495000      0.2554000    
 H    5.656600      0.5541000       1.218900    
 H    5.224400      0.1187000      -3.005700    
 H    3.131400      0.1598000      -4.035600    
 H    1.985400     -0.8263000      -3.122000    
 H    1.810000      0.9506000      -3.183200    
 H    6.651700      0.3189000      -1.006000    
 H   -5.129100       3.839000     -0.2438000    
 H   -6.704800       1.956900      9.6900001E-02
 H   -3.088400      -3.542900      0.3213000    
 H    2.880300      -1.549300       2.445900    


%chk=000076978-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000076978

0 1
S 3.205047 1.118116 2.168105
O -2.208741 -3.841471 -0.389544
O -0.592778 2.062012 -0.068360
O -4.097917 -2.222842 -0.215680
O 2.523350 -0.564554 2.579889
O 4.510713 1.402707 3.075977
O 1.981213 2.177258 2.181368
N 1.415559 0.451148 -0.291787
C -0.901092 -0.328071 -0.231193
C -1.830551 -1.428033 -0.254139
C 0.506132 -0.595974 -0.318752
C -2.868000 1.267941 -0.051589
C -1.397562 1.047346 -0.117204
C -3.782551 0.171529 -0.083620
C 2.808424 0.333927 -0.554390
C -3.274145 -1.209101 -0.185132
C -1.355673 -2.772986 -0.358728
C 0.953328 -1.962752 -0.395079
C 3.768776 0.655293 0.436133
C 3.300594 -0.033986 -1.848897
C 0.050720 -3.020253 -0.416450
C -3.368195 2.589832 0.054660
C -5.178907 0.411122 -0.012640
C 5.156389 0.632186 0.239652
C 4.702698 -0.070746 -2.054977
C 2.345956 -0.334036 -2.986595
C 5.625148 0.257075 -1.037120
C -4.755937 2.819610 0.123264
C -5.663984 1.728315 0.089091
H 0.973878 1.379489 -0.065768
H 2.028548 -2.164653 -0.391401
H 0.389961 -4.059119 -0.459703
H -2.647189 3.412288 0.084512
H -5.854118 -0.449526 -0.038151
H 5.832927 0.886533 1.061467
H 5.076310 -0.343107 -3.048635
H 2.862958 -0.266231 -3.957985
H 1.915596 -1.350050 -2.904073
H 1.496368 0.370899 -2.989978
H 6.700739 0.225890 -1.235516
H -5.136550 3.843266 0.205068
H -6.742064 1.912571 0.143887
H -3.180640 -3.441295 -0.324602
H 1.922361 -0.452266 3.373015


