%chk=000056039.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000056039

0 1
 S   -3.744900      -1.571300      0.5144000    
 N    4.993600      0.6382000     -0.2499000    
 N   -5.073100      0.7438000      0.4366000    
 N   -6.296400      -1.233500     -0.1967000    
 C    1.448200     -0.7129000      0.1507000    
 C   7.3700003E-02 -5.7799999E-02 -1.5000000E-03
 C    2.573700      0.2843000     -0.1415000    
 C   -1.052300      -1.043800      0.3217000    
 C    3.960300     -0.3408000     -9.7000003E-03
 C   -2.418800     -0.3918000      0.1325000    
 C    6.348900      0.3664000     -0.1512000    
 C    6.804300     -0.9184000      0.1993000    
 C    7.306000       1.368100     -0.3985000    
 C   -5.201800     -0.5751000      0.2186000    
 C    8.168400      -1.191700      0.2993000    
 C    8.670200       1.094700     -0.2986000    
 C   -6.189700       1.464400      0.2032000    
 C   -7.375300     -0.4522000     -0.4107000    
 C    9.101400     -0.1852000      5.0200000E-02
 C   -7.380800      0.9152000     -0.2255000    
 C   -6.098100       2.935800      0.4309000    
 C   -8.617500      -1.136600     -0.8734000    
 H    1.527400      -1.566500     -0.5332000    
 H    1.560700      -1.102100       1.169800    
 H  -4.3400001E-02  0.3123000      -1.027400    
 H   3.1000001E-03  0.8100000      0.6657000    
 H    2.491600       1.136800      0.5449000    
 H    2.452200      0.6883000      -1.154800    
 H  -0.9395000      -1.392600       1.356100    
 H  -0.9609000      -1.920500     -0.3319000    
 H    4.049400      -1.165900     -0.7265000    
 H    4.061700     -0.7527000       1.001700    
 H   -2.534200     -4.7699999E-02 -0.9010000    
 H   -2.500800      0.4759000      0.7956000    
 H    4.722100       1.578900     -0.5145000    
 H    6.113400      -1.732800      0.4001000    
 H    6.987400       2.371700     -0.6716000    
 H    8.504800      -2.188200      0.5704000    
 H    9.396800       1.878300     -0.4925000    
 H    10.16360     -0.3981000      0.1278000    
 H   -8.262500       1.518200     -0.4052000    
 H   -6.310500       3.478600     -0.4957000    
 H   -5.095200       3.220100      0.7661000    
 H   -6.812000       3.247400       1.200000    
 H   -9.428500     -0.9805000     -0.1550000    
 H   -8.458500      -2.215300     -0.9737000    
 H   -8.924900     -0.7488000      -1.849800    


%chk=000056039-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000056039

0 1
S -3.773548 -1.594680 -0.031523
N 5.131504 0.663863 0.022648
N -5.147560 0.785845 -0.110539
N -6.438302 -1.287575 -0.078065
C 1.498827 -0.620956 -0.004688
C 0.113616 0.064023 -0.019778
C 2.671419 0.383481 0.004499
C -1.049396 -0.956638 -0.018325
C 4.044492 -0.316867 0.008956
C -2.421073 -0.262652 -0.043603
C 6.486697 0.331107 0.039124
C 6.924122 -1.027681 0.050082
C 7.475210 1.363119 0.046457
C -5.274485 -0.571971 -0.078577
C 8.302725 -1.330233 0.068373
C 8.845794 1.043795 0.064119
C -6.314372 1.507649 -0.145313
C -7.600105 -0.564382 -0.113121
C 9.276862 -0.306128 0.075537
C -7.570947 0.854947 -0.147748
C -6.191478 3.014020 -0.180950
C -8.895498 -1.342746 -0.112648
H 1.587906 -1.282776 -0.890779
H 1.571000 -1.278476 0.886099
H 0.033999 0.714598 -0.915152
H 0.022083 0.730306 0.862814
H 2.591775 1.036676 0.897913
H 2.599961 1.042546 -0.885600
H -0.971457 -1.599502 0.881240
H -0.952511 -1.624636 -0.897520
H 4.124142 -0.973007 -0.886221
H 4.113915 -0.981067 0.898404
H -2.565882 0.346886 -0.949936
H -2.582353 0.380056 0.836754
H 4.879628 1.651245 -0.001142
H 6.192830 -1.841886 0.043474
H 7.156792 2.414076 0.038576
H 8.616348 -2.381081 0.076535
H 9.584334 1.854286 0.069332
H 10.344036 -0.550268 0.089502
H -8.499692 1.432203 -0.175440
H -6.667679 3.430010 -1.088070
H -5.129158 3.302008 -0.173395
H -6.692109 3.473916 0.691121
H -9.517140 -1.079019 0.763094
H -8.679433 -2.421336 -0.084398
H -9.492539 -1.120495 -1.016520


