%chk=000082389.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000082389

0 1
 S    5.145600      0.7016000     -0.1637000    
 S    7.722300       2.989300     -0.1789000    
 S  -0.3849000     -3.8699999E-02  0.3080000    
 S   -5.811700       1.259200     -0.1462000    
 O    6.109500       3.231100     -0.1743000    
 O    8.259100       3.620900       1.011800    
 O    8.232600       3.311000      -1.497700    
 N    5.830200      -1.765500      0.1482000    
 N  -0.5985000      -2.541800     -0.2762000    
 N   -6.900800      -1.057400      0.1701000    
 N   -12.33060       2.480600     -2.1299999E-02
 C    6.826300      0.3605000      1.4700000E-02
 C    7.913700       1.248700      1.6000001E-02
 C    6.998900      -1.018200      0.1712000    
 C    3.426200      -1.400000     -9.3800001E-02
 C    9.197800      0.7232000      0.1798000    
 C    4.801400     -0.9680000     -2.1400001E-02
 C    1.074200     -0.9254000      6.8099998E-02
 C   0.7577000      -2.252600     -0.2372000    
 C    2.403200     -0.4786000      0.1446000    
 C    8.307200      -1.523000      0.3348000    
 C   -2.728100      -1.385500      4.2500000E-02
 C   -1.287400      -1.457400     -6.3000000E-03
 C    9.394400     -0.6443000      0.3374000    
 C    3.136100      -2.725200     -0.3991000    
 C    1.810600      -3.163000     -0.4737000    
 C   -4.761000     -0.1026000     -2.7700000E-02
 C   -3.358400     -0.1444000     -7.8900002E-02
 C   -5.528500      -1.259300      0.1392000    
 C    10.40250       1.609900      0.1919000    
 C   -3.470300      -2.549400      0.2093000    
 C   -4.866400      -2.500400      0.2591000    
 C   -7.160200      0.2216000      2.9999999E-02
 C   -8.483100      0.7988000      1.5600000E-02
 C   -9.590600     -1.7000000E-03 -0.2620000    
 C   -8.652000       2.157200      0.2810000    
 C   -10.86870      0.5570000     -0.2744000    
 C   -9.930000       2.715900      0.2689000    
 C   -11.03830       1.915900     -9.1000004E-03
 H    2.574200      0.5580000      0.4134000    
 H    8.471800      -2.589600      0.4588000    
 H    10.39300      -1.054600      0.4662000    
 H    3.927300      -3.447200     -0.5894000    
 H    1.594800      -4.200300     -0.7139000    
 H   -2.829800      0.7890000     -0.2384000    
 H    11.32860       1.023100      0.2125000    
 H    10.45880       2.227500     -0.7089000    
 H    10.41500       2.242000       1.084500    
 H   -2.986300      -3.518700      0.3079000    
 H   -5.436800      -3.415600      0.3906000    
 H   -9.483300      -1.062600     -0.4747000    
 H   -7.836800       2.829300      0.5309000    
 H    5.656700       3.057100      0.6843000    
 H   -11.72450     -7.6700002E-02 -0.4928000    
 H   -10.05080       3.774800      0.4830000    
 H   -13.13440       1.901200     -0.2236000    
 H   -12.45420       3.466000      0.1699000    


%chk=000082389-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000082389

0 1
S 5.431506 0.992853 0.061878
S 8.558883 2.935798 0.195181
S -0.363062 0.506431 0.025183
S -6.082210 1.568632 0.048323
O 6.780726 3.370626 -0.108134
O 8.933627 3.417876 1.696202
O 9.443153 3.497867 -1.032672
N 5.875707 -1.670000 -0.019975
N -0.636878 -2.181842 -0.052268
N -7.061091 -0.953083 -0.033249
N -12.960338 1.889827 0.039126
C 7.133386 0.384457 0.053278
C 8.376121 1.044037 0.089946
C 7.133592 -1.059722 0.005513
C 3.461716 -1.139044 -0.008167
C 9.617903 0.353936 0.093018
C 4.884158 -0.793617 0.008189
C 1.109390 -0.539521 0.000545
C 0.737011 -1.927612 -0.040374
C 2.452124 -0.137820 0.016655
C 8.353555 -1.770579 -0.005376
C -2.830557 -1.033727 -0.026032
C -1.369959 -1.078725 -0.023165
C 9.566903 -1.068422 0.039324
C 3.096574 -2.523682 -0.049413
C 1.752916 -2.916993 -0.065305
C -4.940427 0.168108 0.006484
C -3.540089 0.199069 0.010952
C -5.669726 -1.071284 -0.034063
C 10.964811 1.052384 0.150989
C -3.550926 -2.271557 -0.066759
C -4.951041 -2.293868 -0.070874
C -7.477698 0.305926 0.005489
C -8.865878 0.741176 0.015711
C -9.903794 -0.239220 -0.015106
C -9.241088 2.114341 0.054695
C -11.252089 0.134716 -0.007480
C -10.588469 2.499402 0.062453
C -11.622931 1.514811 0.031455
H 2.719677 0.923599 0.046551
H 8.323166 -2.862696 -0.042491
H 10.513507 -1.618064 0.038579
H 3.899661 -3.265457 -0.068019
H 1.465476 -3.971483 -0.096711
H -2.998888 1.150514 0.042719
H 11.767209 0.313025 0.301872
H 11.169761 1.607711 -0.781438
H 11.015178 1.782852 0.979646
H -2.973625 -3.199790 -0.094530
H -5.507231 -3.234806 -0.101975
H -9.617942 -1.295141 -0.045199
H -8.468186 2.891925 0.078980
H 6.633575 4.269300 0.305297
H -12.033193 -0.634584 -0.031507
H -10.853120 3.562947 0.092560
H -13.698230 1.191293 0.016978
H -13.229001 2.869600 0.067109


