%chk=000168613.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000168613

0 1
 S   -2.412200       3.209700       1.104200    
 O   -2.847900      -3.174600     -0.2762000    
 O  -0.1302000      0.9600000     -0.7050000    
 O    1.311500      0.3600000      -3.005600    
 N    3.247900      0.4255000      0.1460000    
 N   -2.474000     -0.4569000      0.3510000    
 N   -3.124400       1.692900       1.191200    
 N   -1.031400       2.844200      0.2237000    
 C    3.852300     -0.6506000      0.9381000    
 C    2.597400     -0.1137000      -1.036100    
 C    1.957300      0.9824000      -1.891200    
 C   -1.425000      -1.437900      0.6529000    
 C   -3.825300      -1.028500      0.2729000    
 C    4.899700      -1.380600      8.8900000E-02
 C    2.747400      -1.623800       1.362700    
 C    4.514100     -3.4200002E-02   2.175100    
 C   -1.535200      -2.614300     -0.3123000    
 C   -3.821400      -2.212500     -0.6854000    
 C   0.9250000       1.814800      -1.133800    
 C   -2.282300      0.8951000      0.5306000    
 C   -1.143100       1.543200      8.3999997E-03
 H    3.961700       1.098800     -0.1317000    
 H    3.296000     -0.6371000      -1.697700    
 H    1.803400     -0.8282000     -0.7976000    
 H    2.738600       1.642000      -2.287600    
 H  -0.4146000      -1.024800      0.6114000    
 H   -1.580700      -1.794000       1.679200    
 H   -4.552800     -0.2879000     -7.9200000E-02
 H   -4.127900      -1.354500       1.275400    
 H    5.593500     -0.6802000     -0.3912000    
 H    5.505000      -2.040900      0.7226000    
 H    4.466500      -2.024700     -0.6833000    
 H    2.391300      -2.268800      0.5527000    
 H    1.887900      -1.098200       1.795400    
 H    3.122600      -2.303800       2.138100    
 H    3.784300      0.5053000       2.790300    
 H    4.971200     -0.8054000       2.805700    
 H    5.303300      0.6736000       1.895700    
 H   -1.296800      -2.310500      -1.338700    
 H  -0.8280000      -3.399000     -2.5400000E-02
 H   -4.800300      -2.702000     -0.6805000    
 H   -3.610600      -1.896400      -1.714200    
 H    1.396400       2.317300     -0.2806000    
 H   0.5168000       2.569200      -1.819100    
 H   0.9390000       1.066500      -3.560200    


%chk=000168613-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000168613

0 1
S -2.152826 2.755897 1.880770
O -3.204311 -3.307043 -0.877193
O 0.021384 0.871029 -0.717792
O 1.473061 0.396545 -3.155126
N 3.623339 0.427026 -0.121774
N -2.361934 -0.739869 0.143957
N -2.819125 1.102787 1.578919
N -0.769459 2.564275 0.746411
C 3.846265 -0.412933 1.101957
C 2.799273 -0.119930 -1.219736
C 2.099817 1.025954 -1.982139
C -1.366471 -1.693431 -0.410040
C -3.583396 -1.394906 0.674318
C 4.448943 -1.808902 0.761508
C 2.506545 -0.586496 1.861237
C 4.835796 0.377270 1.992999
C -2.046464 -2.600212 -1.449551
C -4.185697 -2.320652 -0.395385
C 1.114528 1.803255 -1.107563
C -2.028482 0.509291 0.651225
C -0.878478 1.345228 0.213267
H 4.521408 0.790701 -0.470925
H 3.366560 -0.718870 -1.964763
H 2.017705 -0.776814 -0.803895
H 2.868315 1.765272 -2.306976
H -0.541817 -1.140424 -0.882631
H -0.958053 -2.323294 0.411063
H -4.303095 -0.612598 0.967327
H -3.332687 -1.978830 1.585764
H 5.427998 -1.700618 0.257087
H 4.599537 -2.410548 1.677311
H 3.778871 -2.378418 0.091433
H 1.774438 -1.177664 1.280825
H 2.059949 0.400060 2.076812
H 2.676283 -1.115534 2.816427
H 4.419876 1.369592 2.241641
H 5.036054 -0.167652 2.932410
H 5.804678 0.525668 1.476476
H -2.371784 -1.992294 -2.321255
H -1.354159 -3.388501 -1.787174
H -5.017223 -2.909292 0.025481
H -4.555607 -1.714214 -1.250535
H 1.633109 2.160255 -0.200268
H 0.659033 2.664773 -1.634039
H 0.884304 1.051559 -3.608267


