%chk=000096988.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000096988

0 1
 S   -4.345000      -3.375900      0.9994000    
 S    4.335000      -3.370300      -1.019500    
 O   -5.170800       1.107500      -1.364100    
 O    5.150100       1.081600       1.406200    
 N   -2.611500       2.080200     -0.2387000    
 N    2.613800       2.081700      0.2530000    
 N   -2.700700      -1.178500       1.062600    
 N    2.704400      -1.162900      -1.083200    
 N   -1.292900      0.8476000       1.062100    
 N    1.308300      0.8714000      -1.081400    
 N   -4.744300     -0.9343000     -0.2592000    
 N    4.729000     -0.9453000      0.2723000    
 C  -0.5291000       3.169500      0.5530000    
 C   0.5500000       3.191900     -0.5581000    
 C   -1.448800       2.018900      0.4821000    
 C    1.484000       2.007100     -0.4843000    
 C   -3.228400      0.8692000     -0.1040000    
 C    3.225800      0.8687000      0.1142000    
 C   -2.403500      0.1310000      0.6959000    
 C    2.409000      0.1443000     -0.7064000    
 C   -4.459500      0.4078000     -0.6481000    
 C    4.445900      0.3940000      0.6717000    
 C   -3.913900      -1.778900      0.5894000    
 C    3.906700      -1.775500     -0.5983000    
 C   -1.757900      -1.903200       1.926200    
 C    1.770900      -1.872400      -1.969100    
 C   -6.005400      -1.475400     -0.7863000    
 C    5.978800      -1.499500      0.8124000    
 H  -3.6400001E-02   3.168400       1.533800    
 H   -1.100500       4.104700      0.4986000    
 H   6.7900002E-02   3.196700      -1.543700    
 H    1.127100       4.121400     -0.4799000    
 H   -2.949100       2.871500     -0.7711000    
 H    2.944400       2.867600      0.7983000    
 H   -2.266000      -2.187200       2.852900    
 H  -0.8852000      -1.294500       2.178200    
 H   -1.415200      -2.804100       1.407800    
 H    2.291500      -2.149200      -2.890900    
 H   0.9057000      -1.255800      -2.227800    
 H    1.415000      -2.776800      -1.466000    
 H   -6.653400      -1.756000      4.9899999E-02
 H   -5.790900      -2.360400      -1.393400    
 H   -6.543700     -0.7565000      -1.409000    
 H    5.750000      -2.390000       1.406300    
 H    6.511400     -0.7907000       1.451300    
 H    6.637800      -1.774600     -1.6899999E-02


%chk=000096988-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000096988

0 1
S -4.273961 -3.080912 2.472989
S 6.721599 -1.345896 -0.864974
O -6.004967 1.398426 0.683563
O 2.014798 -1.922303 1.087025
N -3.107680 2.063937 -0.140640
N 1.127071 0.477565 -0.638544
N -2.734474 -1.154999 1.315212
N 4.561472 0.188750 -1.490756
N -1.396826 0.640504 0.220948
N 2.560269 1.575738 -2.032463
N -5.094832 -0.657333 1.486132
N 4.165028 -1.563382 0.116962
C -0.806351 2.880014 -0.877554
C 0.139827 2.370504 -2.010785
C -1.747504 1.860523 -0.287753
C 1.277782 1.495036 -1.557974
C -3.649516 0.939688 0.488663
C 2.363459 -0.141135 -0.502039
C -2.570465 0.073636 0.701333
C 3.224757 0.549479 -1.370561
C -5.003228 0.642222 0.863683
C 2.763283 -1.256889 0.303062
C -4.025338 -1.560833 1.724136
C 5.069804 -0.884564 -0.738726
C -1.572630 -2.047025 1.551681
C 5.442305 0.938505 -2.410806
C -6.451821 -1.075775 1.913508
C 4.691048 -2.703897 0.903324
H -0.187616 3.310336 -0.065982
H -1.412020 3.710838 -1.284816
H -0.460429 1.843875 -2.779044
H 0.591941 3.245441 -2.508201
H -3.647740 2.882386 -0.423979
H 0.208428 0.285443 -0.144834
H -1.518513 -2.303689 2.621418
H -0.648384 -1.538516 1.242318
H -1.697612 -2.983739 0.984472
H 6.278625 1.386688 -1.849326
H 4.829973 1.717005 -2.889885
H 5.868094 0.254645 -3.163453
H -6.458338 -1.273377 2.997630
H -6.737906 -2.005488 1.395248
H -7.140992 -0.257428 1.659237
H 5.100410 -3.470189 0.225001
H 3.853445 -3.106503 1.491503
H 5.506127 -2.362511 1.562248


