%chk=000050306.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050306

0 1
 S    3.301900       2.941800     -0.2277000    
 O   -6.953200     -0.5329000      -2.596500    
 O    3.551300       3.910500      -1.278200    
 O    3.788100       3.150000       1.122400    
 O   -1.222700       2.779100       1.205800    
 N   -5.875900      2.8899999E-02 -2.2500001E-02
 N    1.307000     -0.8390000      0.6008000    
 N   0.1189000     -0.5002000       1.132400    
 N   -2.109500      0.8081000       2.008400    
 C    1.199900       1.320900      0.2810000    
 C    1.531800       2.691300     -0.1536000    
 C    2.000500      0.2163000      7.7299997E-02
 C    3.312300      0.1906000     -0.5507000    
 C    3.999500       1.397800     -0.7648000    
 C   5.7000000E-02  0.8188000      0.9326000    
 C   -4.809100     -2.2500001E-02  0.9752000    
 C   -6.306000      -1.325600     -0.3965000    
 C   -5.438700      0.7658000      -1.216300    
 C   -4.441300       1.391000       1.429300    
 C   -3.341400       1.393400       2.487100    
 C   -7.410100      -1.247000      -1.447100    
 C   -6.563800      0.7958000      -2.246800    
 C    3.917800      -1.001300     -0.9647000    
 C   -1.094900       1.549300       1.380000    
 C    5.251800       1.426100      -1.380200    
 C    1.591200      -2.205100      0.5478000    
 C    5.172300     -0.9798000      -1.581200    
 C    5.835800      0.2296000      -1.789000    
 C    2.363900      -2.782100       1.546300    
 C    1.094000      -2.967200     -0.5008000    
 C    2.645200      -4.147300       1.495400    
 C    1.375400      -4.332500     -0.5516000    
 C    2.150900      -4.922500      0.4466000    
 H    1.141500       3.453900      0.5255000    
 H    1.133400       2.872400      -1.157200    
 H   -5.151500     -0.5893000       1.850100    
 H   -3.929000     -0.5420000      0.5755000    
 H   -6.688300      -1.859800      0.4808000    
 H   -5.459100      -1.895900     -0.8001000    
 H   -4.549700      0.2949000      -1.655600    
 H   -5.207600       1.811900      -1.002200    
 H   -5.326600       1.894500       1.836600    
 H   -4.067700       2.001600      0.6022000    
 H   -3.146100       2.419900       2.815700    
 H   -3.653900      0.8162000       3.363800    
 H   -8.312000     -0.7646000      -1.051100    
 H   -7.688800      -2.254900      -1.770900    
 H   -6.220200       1.291800      -3.160400    
 H   -7.437000       1.348000      -1.878200    
 H    3.472300      -1.978000     -0.8913000    
 H    5.783600       2.359700      -1.537800    
 H   -1.982400     -0.1930000       2.127100    
 H    5.629800      -1.909100      -1.909300    
 H    6.810100      0.2375000      -2.269100    
 H    2.754300      -2.188500       2.368900    
 H   0.4889000      -2.519400      -1.284900    
 H    3.249300      -4.606700       2.272400    
 H   0.9909000      -4.936100      -1.368500    
 H    2.370200      -5.985400      0.4067000    


%chk=000050306-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000050306

0 1
S 3.677241 2.794154 0.649278
O -7.810173 -0.644498 -2.442344
O 4.419997 4.146115 0.105264
O 3.767201 2.372910 2.224475
O -1.080809 2.865655 1.048588
N -6.145962 0.081492 -0.163929
N 1.405858 -0.944224 0.363641
N 0.141434 -0.566120 0.811044
N -2.085076 0.846945 1.685247
C 1.377847 1.300591 0.246246
C 1.806129 2.712055 0.054790
C 2.177957 0.161947 -0.005239
C 3.530162 0.180083 -0.585037
C 4.323018 1.347333 -0.425800
C 0.138658 0.801623 0.743285
C -4.938497 0.065814 0.698004
C -6.757446 -1.269144 -0.283491
C -5.893821 0.643522 -1.518055
C -4.461381 1.477555 1.094146
C -3.337594 1.459537 2.157970
C -8.058478 -1.190728 -1.097508
C -7.203477 0.691821 -2.320984
C 4.078995 -0.858372 -1.388177
C -1.053318 1.595476 1.163397
C 5.587044 1.517559 -1.002023
C 1.772086 -2.334463 0.461225
C 5.357916 -0.717488 -1.967367
C 6.115742 0.463156 -1.782551
C 2.989946 -2.701445 1.080194
C 0.872562 -3.315301 -0.014766
C 3.320359 -4.068904 1.192385
C 1.209683 -4.680094 0.112320
C 2.434883 -5.060597 0.708872
H 1.232831 3.428935 0.659964
H 1.896087 3.045217 -0.992472
H -5.204234 -0.488099 1.621596
H -4.095688 -0.493904 0.212083
H -6.981122 -1.651400 0.731023
H -6.061726 -1.993430 -0.780152
H -5.140895 0.030196 -2.076996
H -5.495932 1.669870 -1.425267
H -5.325161 2.036550 1.502585
H -4.092034 2.037852 0.215946
H -3.098152 2.496738 2.450109
H -3.673709 0.914367 3.060921
H -8.792508 -0.549949 -0.562750
H -8.488757 -2.192917 -1.259866
H -7.022615 1.028288 -3.355245
H -7.917485 1.382166 -1.822024
H 3.499724 -1.767875 -1.571043
H 6.123981 2.461484 -0.856257
H -1.950904 -0.167213 1.728577
H 5.758961 -1.530607 -2.581403
H 7.100216 0.567332 -2.249569
H 3.656332 -1.932055 1.482178
H -0.072408 -3.003031 -0.468414
H 4.260750 -4.357754 1.673177
H 0.517023 -5.444492 -0.255339
H 2.693037 -6.120536 0.804438


