%chk=000041993.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000041993

0 1
 S   -2.104500       2.183600     -0.4314000    
 O   -2.875900       2.356100      0.9978000    
 O   -1.026700       3.158500     -0.4570000    
 O   -3.102900       2.146400      -1.486100    
 N    1.998400     -0.8444000     -0.1123000    
 N    2.745100      0.2605000     -6.6900000E-02
 N    2.592900      -2.037900     -6.1299998E-02
 C    3.990600     -0.2385000      2.5000000E-02
 C    5.248100      0.4296000      0.1098000    
 C    3.890700      -1.704400      2.8100001E-02
 C   0.6117000     -0.7527000     -0.2120000    
 C    6.382500     -0.4298000      0.1961000    
 C   -1.380800      0.5887000     -0.3667000    
 C   7.4999998E-03  0.4976000     -0.2655000    
 C   -2.154200     -0.5713000     -0.4136000    
 C    5.021400      -2.534900      0.1143000    
 C    6.250700      -1.851300      0.1965000    
 C  -0.1514000      -1.913200     -0.2580000    
 C    5.388900       1.831400      0.1105000    
 C   -1.539400      -1.822300     -0.3591000    
 C    7.644600      0.1758000      0.2817000    
 C   -3.607200     -0.5230000     -0.5183000    
 C    6.659800       2.392000      0.1972000    
 C    7.781800       1.568600      0.2823000    
 C   -4.459900     -0.4516000      0.5288000    
 C   -5.928100     -0.3831000      0.4228000    
 C   -6.544000     -0.8002000     -0.7461000    
 C   -6.664100      9.7199999E-02   1.493800    
 C   -7.933700     -0.7352000     -0.8467000    
 C   -8.053800      0.1620000       1.393300    
 C   -8.688600     -0.2541000      0.2229000    
 H   0.6040000       1.403800     -0.2266000    
 H    4.964600      -3.616300      0.1179000    
 H    7.153000      -2.461500      0.2648000    
 H   0.2868000      -2.906700     -0.2187000    
 H   -2.126900      -2.736800     -0.3949000    
 H    4.520900       2.481500      4.4599999E-02
 H    8.544300     -0.4331000      0.3497000    
 H   -3.963200     -0.5344000      -1.544500    
 H    6.778400       3.471600      0.1986000    
 H    8.771900       2.011400      0.3498000    
 H   -4.054600     -0.4220000       1.538400    
 H   -2.301000       2.309500       1.797500    
 H   -5.999200      -1.201600      -1.594500    
 H   -6.183800      0.4266000       2.411400    
 H   -8.429000      -1.063900      -1.755800    
 H   -8.641700      0.5367000       2.226000    
 H   -9.770700     -0.2047000      0.1452000    


%chk=000041993-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000041993

0 1
S -1.897513 2.505757 -0.934008
O -2.523706 3.053587 0.727772
O -0.612149 3.394259 -1.345451
O -3.166583 2.459609 -1.943291
N 2.020325 -0.697217 0.231581
N 2.892069 0.327278 -0.097382
N 2.593964 -1.888322 0.647302
C 4.119495 -0.246203 0.123265
C 5.432044 0.327439 -0.040910
C 3.938274 -1.604656 0.579477
C 0.611422 -0.536945 0.148226
C 6.546033 -0.534950 0.277510
C -1.321100 0.801306 -0.352343
C 0.072610 0.693784 -0.281368
C -2.249637 -0.225667 -0.016258
C 5.058685 -2.444382 0.888770
C 6.324424 -1.900070 0.734030
C -0.247198 -1.609872 0.496326
C 5.662707 1.658777 -0.486024
C -1.634831 -1.447827 0.409051
C 7.868376 -0.016566 0.134467
C -3.702512 -0.060073 -0.111763
C 6.974739 2.139776 -0.616710
C 8.081506 1.298729 -0.305028
C -4.635816 -0.933067 0.388333
C -6.094336 -0.792305 0.279997
C -6.726598 0.261457 -0.446563
C -6.923572 -1.755397 0.926157
C -8.130076 0.344169 -0.514476
C -8.329252 -1.671250 0.858097
C -8.940020 -0.619110 0.137268
H 0.726719 1.528438 -0.550075
H 4.906090 -3.470728 1.232656
H 7.207585 -2.508707 0.960780
H 0.194002 -2.555388 0.820496
H -2.276902 -2.296632 0.660546
H 4.804336 2.295919 -0.722563
H 8.721558 -0.662162 0.373735
H -4.049439 0.839467 -0.629596
H 7.150474 3.164883 -0.959482
H 9.101855 1.682832 -0.409967
H -4.301007 -1.822110 0.942075
H -2.940915 3.956379 0.607096
H -6.121474 1.012316 -0.966020
H -6.454114 -2.573264 1.487438
H -8.598546 1.158298 -1.078501
H -8.946844 -2.421656 1.363624
H -10.031855 -0.549734 0.080506


