%chk=000059258.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000059258

0 1
 S   0.1652000      0.8272000      -1.808700    
 O   -1.733200      -3.753000     -0.2301000    
 N    3.180500      -1.443300      0.8120000    
 N   0.1044000       2.572400      0.1529000    
 N   -1.818300       3.256900       1.434100    
 C    1.025100      -1.330300     -0.2512000    
 C    1.363300     -7.6300003E-02 -0.7700000    
 C    2.611000      0.4935000     -0.4969000    
 C    1.977400      -1.987600      0.5460000    
 C    3.501200     -0.2351000      0.3098000    
 C  -0.2215000      -1.926600     -0.5092000    
 C    1.646700      -3.236400       1.065500    
 C  -0.5276000      -3.176000      2.2100000E-02
 C    2.977200       1.752100      -1.005000    
 C    4.745000      0.3269000      0.5852000    
 C   0.4088000      -3.831900      0.8109000    
 C  -0.6986000       1.744400     -0.5527000    
 C   -2.072900       1.630000     -0.3094000    
 C    4.226600       2.291800     -0.7148000    
 C    5.112100       1.577500      8.2000002E-02
 C   -2.599100       2.427000      0.7203000    
 C   -2.898800      0.7659000      -1.049200    
 C   -2.842000      -2.878600     -0.4372000    
 C   -3.963600       2.332200      0.9828000    
 C   -4.258800      0.6913000     -0.7655000    
 C   -4.791500       1.475400      0.2516000    
 C  -0.5092000       3.284600       1.111600    
 C   -4.109100      -3.573800      1.2900000E-02
 H  -0.9401000      -1.457400      -1.167200    
 H    2.363500      -3.770400       1.686700    
 H    2.334400       2.351700      -1.641400    
 H    5.456500     -0.2133000       1.207100    
 H   0.1858000      -4.808000       1.233200    
 H    4.508600       3.262900      -1.110000    
 H    6.090000       1.989200      0.3140000    
 H   -2.524800      0.1493000      -1.860200    
 H   -2.746600      -1.963200      0.1586000    
 H   -2.913400      -2.627900      -1.501100    
 H   -4.405400       2.935300       1.773700    
 H   -4.900400      2.6600000E-02  -1.335900    
 H   -5.852300       1.423200      0.4792000    
 H   0.1147000       3.954600       1.690500    
 H   -4.981800      -2.931800     -0.1368000    
 H   -4.256300      -4.505100     -0.5439000    
 H   -4.046100      -3.843400       1.072400    


%chk=000059258-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000059258

0 1
S -0.266566 0.493633 -1.529911
O -1.365113 -4.318793 0.763428
N 3.439246 -1.444921 0.647229
N -0.563301 1.368930 1.064937
N -2.360369 2.763697 1.947065
C 1.035586 -1.519676 -0.016869
C 1.176122 -0.249125 -0.638571
C 2.422312 0.437286 -0.629055
C 2.231322 -2.076939 0.623795
C 3.545893 -0.220197 0.041449
C -0.189178 -2.268119 0.020676
C 2.132271 -3.362397 1.271258
C -0.233287 -3.506647 0.662822
C 2.645686 1.726493 -1.226074
C 4.823653 0.437602 0.079664
C 0.938591 -4.060632 1.294840
C -1.102839 1.401251 -0.158303
C -2.323412 2.118777 -0.455091
C 3.897553 2.333156 -1.166788
C 4.999297 1.685741 -0.509233
C -2.927572 2.801340 0.671660
C -2.945457 2.192796 -1.738531
C -2.620376 -3.830045 0.151216
C -4.137203 3.535297 0.475837
C -4.129569 2.919559 -1.902586
C -4.727140 3.592454 -0.790794
C -1.224868 2.059794 2.069165
C -3.682433 -4.894836 0.406630
H -1.070001 -1.840965 -0.464653
H 3.038862 -3.754079 1.741200
H 1.811124 2.223145 -1.731121
H 5.637597 -0.085897 0.590254
H 0.845912 -5.035489 1.782968
H 4.047782 3.316808 -1.625518
H 5.975538 2.181348 -0.474599
H -2.491008 1.680744 -2.594038
H -2.894485 -2.860448 0.614633
H -2.455887 -3.670629 -0.934017
H -4.571788 4.041621 1.342828
H -4.604104 2.976099 -2.888028
H -5.654170 4.157307 -0.936807
H -0.756948 2.015582 3.057039
H -4.645228 -4.582500 -0.036873
H -3.385856 -5.857444 -0.043643
H -3.829587 -5.048182 1.489211


