%chk=000161731.chk
%nprocshared=12
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000161731

0 1
 S    4.478400       1.377000      4.1000000E-03
 S   -7.358800      -1.508800     -4.4199999E-02
 O  -0.6475000     -0.5892000     -6.6799998E-02
 O   -7.384000      -2.315900      -1.465900    
 O   -7.359400      -2.510200       1.012200    
 O   -8.386000     -0.4798000     -9.1100000E-02
 N    3.963300      -1.245700     -0.1593000    
 N   -2.123300       1.275900      7.3299997E-02
 N   -1.999600       2.660600      0.1621000    
 C    5.366700      -1.129900     -0.1692000    
 C    3.340000      5.0000002E-04 -7.1900003E-02
 C    3.341900      -2.553600     -0.2380000    
 C    5.828900      0.2031000     -8.8100001E-02
 C   7.9000004E-02   1.708600      7.4800000E-02
 C    1.416800       1.586900      5.2000001E-02
 C    2.025300      0.2698000     -3.9799999E-02
 C  -0.7229000       2.928900      0.1626000    
 C  -0.8925000      0.5990000      1.3900000E-02
 C    6.298000      -2.161000     -0.2478000    
 C   -3.347000      0.6253000      4.6000000E-02
 C    7.181300      0.5158000     -8.3700001E-02
 C    3.155700      -3.156900       1.144000    
 C    2.295400       2.805300      0.1207000    
 C    7.663400      -1.855800     -0.2444000    
 C    8.101400     -0.5278000     -0.1628000    
 C  -0.1506000       4.302400      0.2448000    
 C   -3.472100     -0.6670000      0.5685000    
 C   -4.469800       1.254000     -0.5047000    
 C   -5.817900     -0.6888000     -9.6000005E-03
 C   -4.703200      -1.321900      0.5407000    
 C   -5.701100      0.5991000     -0.5324000    
 H    2.360500      -2.478700     -0.7214000    
 H    3.905400      -3.239600     -0.8805000    
 H    1.408300     -0.6099000     -7.9599999E-02
 H    6.003100      -3.203400     -0.3038000    
 H    7.524900       1.543100     -2.0800000E-02
 H    4.114900      -3.297100       1.652400    
 H    2.534300      -2.512700       1.775100    
 H    2.665800      -4.132700       1.068900    
 H    2.863500       2.820400       1.058100    
 H    1.873700       3.784100      0.1888000    
 H    2.842300       2.941800     -0.8195000    
 H    8.393800      -2.658600     -0.3036000    
 H    9.166200     -0.3115000     -0.1609000    
 H   0.3764000       4.575600     -0.6727000    
 H   0.3968000       4.456300       1.178100    
 H  -0.9953000       5.002400      0.2991000    
 H   -2.644800      -1.183300       1.045200    
 H   -4.401800       2.254100     -0.9258000    
 H   -4.771700      -2.323500      0.9555000    
 H   -6.552700       1.108500     -0.9745000    
 H   -6.683100      -3.000800      -1.575700    


%chk=000161731-Freq.chk
%nprocshared=12
%mem=21GB
#p freq=noraman PBEPBE/SDD

000161731

0 1
S 5.021668 1.475333 -0.000854
S -7.251947 -1.876261 0.136971
O -0.341219 -0.585106 -0.003843
O -7.514184 -1.963399 -1.708428
O -7.029683 -3.384715 0.682466
O -8.425358 -0.949076 0.759803
N 4.105819 -1.013563 -0.142293
N -2.004899 1.137296 0.021893
N -2.058593 2.560556 0.026221
C 5.509180 -1.156937 -0.073962
C 3.614798 0.296551 -0.076560
C 3.201741 -2.190104 -0.243786
C 6.194851 0.085257 -0.007350
C 0.172195 1.882699 -0.015248
C 1.591356 1.869459 -0.043884
C 2.256596 0.603440 -0.058444
C -0.784568 2.990312 0.003531
C -0.667338 0.654881 -0.000465
C 6.246642 -2.364301 -0.070084
C -3.219894 0.414815 0.043036
C 7.595044 0.159297 0.048196
C 2.733866 -2.707356 1.131110
C 2.403217 3.151457 -0.059404
C 7.655873 -2.295699 -0.013766
C 8.329469 -1.050928 0.042480
C -0.583655 4.484441 0.003349
C -3.225215 -1.010173 0.040096
C -4.446590 1.138562 0.074806
C -5.639593 -0.956424 0.087075
C -4.449879 -1.702518 0.057870
C -5.670784 0.449178 0.093132
H 2.334286 -1.909253 -0.864123
H 3.747437 -2.974180 -0.796358
H 1.571071 -0.253791 -0.043990
H 5.745526 -3.335743 -0.100818
H 8.108680 1.124192 0.096537
H 3.590062 -2.996890 1.765369
H 2.143105 -1.942238 1.661491
H 2.088069 -3.592079 0.991718
H 3.042066 3.220168 0.842755
H 1.779816 4.050976 -0.093599
H 3.079002 3.177015 -0.935804
H 8.234618 -3.225076 -0.009398
H 9.422475 -1.020577 0.086488
H -0.063179 4.833900 -0.907320
H -0.008013 4.826901 0.882659
H -1.575076 4.965801 0.034779
H -2.276195 -1.548473 0.021407
H -4.413859 2.229291 0.081546
H -4.479187 -2.796362 0.065534
H -6.623167 0.986788 0.128014
H -8.386153 -2.432943 -1.858151


