%chk=000042827.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000042827

0 1
 S  -0.2514000     -0.8650000       1.842400    
 O    5.189800       1.251000      -1.658000    
 N   -1.833000      0.8027000     -0.3212000    
 N   -3.721900       2.955400      7.4699998E-02
 C   -1.188800     -0.2316000      -1.128300    
 C   -1.605300       2.132800     -0.8993000    
 C   -3.271500      0.5405000     -0.1890000    
 C   -2.283600       3.218200     -5.6600001E-02
 C   -3.948600       1.626000      0.6546000    
 C   0.2918000      7.5700000E-02  -1.406100    
 C   -1.379500      -1.636100     -0.5940000    
 C    1.365000      4.9800001E-02 -0.3334000    
 C  -0.9592000      -2.021100      0.6900000    
 C   -4.367300       3.990100      0.8801000    
 C    1.240800     -0.3412000       1.012300    
 C   -1.968000      -2.603300      -1.429400    
 C    2.643900      0.4538000     -0.7893000    
 C   -1.145600      -3.344300       1.118800    
 C    2.377000     -0.2979000       1.849500    
 C   -2.143300      -3.917700     -0.9976000    
 C    3.757100      0.4838000      4.8400000E-02
 C   -1.731800      -4.288100      0.2770000    
 C    3.622300      0.1076000       1.373500    
 C    5.045800      0.9105000     -0.4669000    
 C    6.265300      0.9483000      0.4476000    
 H   -1.668500     -0.2022000      -2.119600    
 H   -1.965200       2.186900      -1.935500    
 H  -0.5447000       2.401000     -0.8918000    
 H   -3.461900     -0.4130000      0.3158000    
 H   -3.754400      0.4904000      -1.174700    
 H   -2.127900       4.186000     -0.5489000    
 H   -1.804600       3.273000      0.9307000    
 H   -3.574000       1.579200       1.686400    
 H   -5.024600       1.415800      0.6881000    
 H   0.3910000       1.003700      -1.982800    
 H   0.6160000     -0.6982000      -2.122500    
 H   -5.447200       3.814500      0.9378000    
 H   -4.233400       4.975100      0.4193000    
 H   -3.969600       4.030000       1.900700    
 H   -2.294800      -2.338900      -2.432500    
 H    2.751700      0.7483000      -1.833100    
 H  -0.8378000      -3.656100       2.114700    
 H    2.305500     -0.5854000       2.898100    
 H   -2.600100      -4.649800      -1.656800    
 H   -1.868800      -5.310000      0.6181000    
 H    4.453100      0.1141000       2.071500    
 H    6.487800     -5.4099999E-02  0.8224000    
 H    6.100000       1.650200       1.269100    
 H    7.131400       1.295700     -0.1247000    


%chk=000042827-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000042827

0 1
S -0.099961 -1.787677 1.669944
O 4.520862 2.242445 -1.510733
N -1.490308 0.462250 -0.491636
N -2.810538 2.950769 0.242607
C -1.141294 -0.708110 -1.345260
C -1.129088 1.752912 -1.136298
C -2.920014 0.492214 -0.082736
C -1.391040 2.926598 -0.179561
C -3.175048 1.663267 0.878472
C 0.404786 -0.798238 -1.597267
C -1.660720 -2.027140 -0.782630
C 1.306730 -0.333843 -0.463341
C -1.203462 -2.589248 0.437325
C -3.121562 4.109952 1.099876
C 1.165138 -0.710974 0.902664
C -2.592373 -2.774915 -1.546820
C 2.382865 0.523174 -0.789109
C -1.685919 -3.848261 0.877440
C 2.076668 -0.222740 1.879721
C -3.083467 -4.025575 -1.115370
C 3.308107 1.011733 0.167926
C -2.628703 -4.562806 0.109476
C 3.136319 0.625211 1.523675
C 4.414440 1.911164 -0.290373
C 5.416999 2.426571 0.739440
H -1.613712 -0.597502 -2.357351
H -1.719030 1.908508 -2.075624
H -0.057670 1.748220 -1.397634
H -3.169672 -0.453644 0.427023
H -3.594525 0.600113 -0.969521
H -1.155953 3.876677 -0.695410
H -0.701920 2.829246 0.698396
H -2.590445 1.487401 1.818028
H -4.249090 1.689596 1.143088
H 0.658526 -0.203053 -2.492764
H 0.632205 -1.849556 -1.859471
H -4.200191 4.116827 1.339844
H -2.884854 5.045410 0.561512
H -2.552352 4.112929 2.064732
H -2.940631 -2.351515 -2.496784
H 2.529051 0.838281 -1.829735
H -1.311838 -4.270450 1.816661
H 1.949493 -0.521352 2.926637
H -3.807818 -4.573594 -1.726929
H -2.990570 -5.534902 0.461075
H 3.822013 0.978494 2.300435
H 5.934779 1.590074 1.244799
H 4.912396 3.024538 1.521375
H 6.161390 3.056620 0.229786


