%chk=000001079.chk
%nprocshared=12
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000001079

1 1
 S   -2.342400      -2.740800      0.2178000    
 O   0.3387000      -1.559200     -0.7602000    
 O    1.972300      -2.276400       1.649400    
 O    3.031900      -3.190800      -1.661800    
 O   -1.873200       1.959500     -0.9905000    
 O   -3.734100       1.778200      -2.285100    
 N    1.979000      0.1421000     -0.9525000    
 N    2.853100       2.179600      -1.186400    
 N   0.8538000      0.4138000       1.183000    
 N   -5.210300       1.582500      4.4900000E-02
 N    1.164100       2.667000       2.067800    
 N    2.429700       4.337800      0.9130000    
 C   0.3987000      -2.836800     -0.1054000    
 C    1.825700      -2.965200      0.4139000    
 C    2.633300      -2.259100     -0.6592000    
 C    1.651300      -1.250700      -1.263200    
 C  -0.6890000      -2.911000      0.9504000    
 C   -2.340400     -0.9352000      0.1424000    
 C    1.599600      0.8457000      0.1550000    
 C    2.730400      0.9854000      -1.727400    
 C   -3.768500     -0.3967000      0.1424000    
 C   -3.261200      -2.883100       1.767400    
 C    2.151100       2.106300     -9.4999997E-03
 C   -3.817500       1.133500      6.8099998E-02
 C    1.910100       3.034700      0.9983000    
 C   -3.175300       1.640700      -1.205900    
 C   0.6893000       1.398200       2.093400    
 H   0.2247000      -3.592100     -0.8835000    
 H    2.118000      -4.010200      0.5590000    
 H    3.540800      -1.790600     -0.2632000    
 H    1.606100      -1.321200      -2.356600    
 H  -0.6499000      -3.890100       1.440300    
 H  -0.5674000      -2.144900       1.721800    
 H   -1.840500     -0.6529000     -0.7855000    
 H   -1.794800     -0.5107000      0.9891000    
 H    1.557300      -2.820200       2.340200    
 H    3.510900      -2.692900      -2.346300    
 H    3.160900      0.6754000      -2.669900    
 H   -4.315900     -0.8326000     -0.7050000    
 H   -4.304600     -0.6931000       1.049400    
 H   -3.084300      -3.879300       2.183000    
 H   -4.331800      -2.792100       1.570600    
 H   -2.940800      -2.134300       2.496100    
 H   -3.322400       1.589800      0.9324000    
 H   -5.708200       1.130900     -0.7221000    
 H   -5.679600       1.277300      0.8971000    
 H   9.4999999E-02   1.138400       2.962800    
 H    2.985900       4.614800      0.1155000    
 H    2.239900       4.994600       1.657700    
 H   -1.439400       2.298600      -1.802300    


%chk=000001079-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000001079

1 1
S -2.226909 -2.529338 0.629037
O 0.343447 -1.601928 -1.028598
O 2.254270 -2.477303 1.411779
O 2.701507 -3.184400 -2.168420
O -2.770518 0.881294 -2.675986
O -5.088991 0.803664 -2.869273
N 1.967788 0.178820 -0.640135
N 3.145761 2.135327 -0.344404
N 0.524279 0.320853 1.437860
N -5.324034 1.733565 -0.157366
N 1.028991 2.337784 2.760113
N 2.654705 3.916111 2.096051
C 0.467131 -2.848940 -0.207900
C 1.978234 -3.038775 0.094159
C 2.656796 -2.245001 -1.052520
C 1.656834 -1.084056 -1.358000
C -0.358795 -2.663731 1.059625
C -2.396018 -0.719692 -0.045797
C 1.495856 0.740698 0.565312
C 2.946941 1.072198 -1.132616
C -3.840250 -0.232964 0.091747
C -2.894243 -2.355778 2.389314
C 2.247592 1.942790 0.716035
C -4.075043 1.148062 -0.630221
C 1.988450 2.752861 1.863190
C -4.073124 0.935826 -2.159035
C 0.370348 1.177935 2.498681
H 0.112975 -3.682207 -0.840905
H 2.272983 -4.101466 0.019463
H 3.657691 -1.866896 -0.768959
H 1.662730 -0.843978 -2.437561
H -0.293239 -3.535852 1.729687
H -0.079588 -1.712130 1.552369
H -2.048376 -0.814701 -1.085227
H -1.654554 -0.138541 0.529228
H 3.151990 -2.752471 1.723765
H 3.267340 -2.846205 -2.906371
H 3.467117 0.893370 -2.072540
H -4.565083 -0.966186 -0.314601
H -4.107014 -0.038213 1.144450
H -2.704902 -3.313805 2.894334
H -3.974460 -2.170471 2.319692
H -2.373250 -1.528171 2.892277
H -3.236195 1.819497 -0.374473
H -6.162698 1.360378 -0.614605
H -5.331516 2.754371 -0.099171
H -0.384237 0.893117 3.240133
H 3.366436 4.237708 1.441324
H 2.434992 4.457355 2.931194
H -2.800047 0.762213 -3.665439


