%chk=000041332.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000041332

0 1
 S    4.053300       1.785300      -1.287400    
 O    2.355900       2.927700      0.4605000    
 O  -0.7415000     -0.1691000      -1.704500    
 N    2.309900     -0.8265000       2.290100    
 N  -1.3900000E-02   1.772700     -0.7005000    
 N   -3.759400       1.696700       1.176100    
 C    2.465700       1.725400     -0.3168000    
 C    2.426000      0.4721000      0.5487000    
 C    1.314100       1.777600      -1.345000    
 C    2.502000     -0.8359000      6.7400001E-02
 C    2.425900      -1.654500       1.196300    
 C    2.309600      0.4836000       1.892800    
 C    2.627000      -1.438500      -1.200100    
 C   -2.216500      0.8934000     -0.2029000    
 C    2.469000      -3.051100       1.120800    
 C  -0.9819000      0.7765000     -0.9254000    
 C   -3.346900      3.0300001E-02 -0.2489000    
 C   -4.300500      0.5570000      0.6251000    
 C    2.671600      -2.834500      -1.290900    
 C   -2.500300       1.908400      0.6818000    
 C    2.593800      -3.626500     -0.1469000    
 C    5.260700       1.799600      6.3699998E-02
 C   -3.651600      -1.151800     -0.9526000    
 C   -5.548200     -4.1999999E-02  0.8315000    
 C   -4.895700      -1.762000     -0.7559000    
 C   -5.827900      -1.213900      0.1231000    
 H    1.356600      0.9658000      -2.075600    
 H    1.342500       2.723700      -1.900400    
 H    2.225300       1.277000       2.621900    
 H    2.235400      -1.141200       3.247600    
 H  -0.2122000       2.556200     -8.8799998E-02
 H    2.693000     -0.8534000      -2.111500    
 H    2.408300      -3.668400       2.010800    
 H    2.641400       3.659800     -0.1123000    
 H    2.768600      -3.305100      -2.265700    
 H   -1.940600       2.768500       1.021000    
 H    2.630400      -4.708800     -0.2406000    
 H   -4.225100       2.290500       1.848400    
 H    5.262800      0.8464000      0.5974000    
 H    5.055200       2.616600      0.7598000    
 H    6.258000       1.952500     -0.3580000    
 H   -2.941800      -1.597900      -1.642700    
 H   -6.274600      0.3839000       1.515400    
 H   -5.136300      -2.674100      -1.295800    
 H   -6.788100      -1.704500      0.2606000    


%chk=000041332-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000041332

0 1
S 3.860097 1.974740 -1.578178
O 2.106968 2.869669 0.403229
O -1.123572 -0.104284 -1.993430
N 2.739718 -0.630755 2.483888
N -0.111215 1.509803 -0.659980
N -3.748493 1.154972 1.669451
C 2.337160 1.661446 -0.419100
C 2.542832 0.522481 0.527031
C 1.147226 1.487970 -1.400264
C 2.773702 -0.879562 0.208473
C 2.889889 -1.579562 1.461969
C 2.537198 0.631256 1.918259
C 2.917674 -1.615304 -0.998782
C -2.355642 0.735777 -0.089933
C 3.123983 -2.969474 1.540437
C -1.171596 0.669595 -0.979563
C -3.660503 0.161834 -0.387838
C -4.516934 0.446135 0.730437
C 3.152944 -3.001648 -0.927525
C -2.454228 1.325416 1.178412
C 3.251357 -3.673676 0.326391
C 5.249317 1.814933 -0.320302
C -4.181605 -0.561325 -1.492679
C -5.868370 0.039976 0.778012
C -5.528820 -0.969541 -1.452099
C -6.363014 -0.673124 -0.332757
H 1.199768 0.530460 -1.942773
H 1.186235 2.304967 -2.153208
H 2.397286 1.523144 2.522592
H 2.767067 -0.830861 3.480940
H -0.176167 2.184547 0.104332
H 2.857889 -1.115245 -1.970317
H 3.204993 -3.486042 2.503427
H 2.299240 3.653532 -0.175451
H 3.259955 -3.579157 -1.852103
H -1.696438 1.825242 1.780612
H 3.430476 -4.754408 0.345597
H -4.079369 1.477355 2.576418
H 5.335053 0.768928 0.007978
H 5.052497 2.474682 0.538317
H 6.168974 2.130732 -0.837682
H -3.528553 -0.794074 -2.337763
H -6.510687 0.264517 1.636936
H -5.948739 -1.530921 -2.294134
H -7.406552 -1.007646 -0.335681


