%chk=000041781.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000041781

0 1
 S    1.494300      -1.619100       1.445800    
 O    2.781500      -2.285700       1.404800    
 O   0.6048000      -1.806500       2.575600    
 O    3.583600     -4.0199999E-02 -0.2240000    
 N    2.674800       2.012900      0.3265000    
 N   -1.398500     -0.8808000      0.7474000    
 N    1.713800      5.4099999E-02   1.172400    
 N   0.5960000      -3.264900      -2.087100    
 C    3.602000       2.825000     -0.4258000    
 C   0.5888000      -2.081900      9.9999997E-05
 C  -0.7159000      -1.680700     -0.1942000    
 C   -2.422700      7.6600000E-02  0.6199000    
 C    3.798600       4.174800      0.2584000    
 C    3.082400       3.002600      -1.848900    
 C    2.743700      0.6335000      0.3651000    
 C    1.205700      -2.860900     -0.9500000    
 C   -1.376700      -2.076300      -1.351900    
 C   -2.530300      0.8366000     -0.5465000    
 C   -3.545600       1.784900     -0.6723000    
 C   -3.334400      0.2688000       1.659900    
 C  -0.6827000      -2.860800      -2.258800    
 C   -4.455200       1.975000      0.3680000    
 C   -4.349700       1.217000       1.534000    
 C   -3.658400       2.595900      -1.918400    
 H    4.566900       2.306000     -0.4663000    
 H    1.908500       2.470700      0.8110000    
 H   -1.131400      -1.060400       1.710400    
 H    1.074000      0.6929000       1.661400    
 H    4.518300       4.790100     -0.2913000    
 H    2.855900       4.729200      0.3258000    
 H    4.175700       4.040400       1.278100    
 H    2.965100       2.034300      -2.347900    
 H    3.775000       3.606300      -2.444400    
 H    2.104600       3.497200      -1.856900    
 H    2.229500      -3.204800     -0.8557000    
 H   -2.409200      -1.815000      -1.555600    
 H   -1.814600      0.7194000      -1.356500    
 H   -3.263500     -0.3159000       2.573600    
 H   -1.154700      -3.200700      -3.174900    
 H   -5.249500       2.711800      0.2833000    
 H   -5.057700       1.365100       2.344000    
 H   -3.007300       3.473500      -1.855700    
 H   -3.373100       2.006900      -2.796900    
 H   -4.687000       2.935500      -2.081100    


%chk=000041781-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000041781

0 1
S 1.350452 -1.157129 1.587414
O 2.587498 -2.143331 1.896642
O 0.212007 -0.903130 2.756456
O 3.283104 0.036044 -0.464847
N 3.435330 2.161209 0.510178
N -1.619141 -0.590691 0.693264
N 1.899782 0.582092 1.343218
N 0.772826 -2.770422 -2.131970
C 4.431834 2.668654 -0.468474
C 0.504077 -1.625544 -0.018038
C -0.863725 -1.263681 -0.249639
C -2.900965 0.009546 0.525046
C 5.315022 3.729793 0.215810
C 3.739493 3.207521 -1.741680
C 2.919895 0.882172 0.403819
C 1.278259 -2.355044 -0.938014
C -1.367813 -1.716129 -1.514113
C -3.283761 0.669435 -0.671537
C -4.547851 1.297928 -0.783389
C -3.785620 0.001788 1.635171
C -0.538266 -2.440398 -2.381567
C -5.428454 1.268672 0.328440
C -5.040324 0.635061 1.530443
C -4.931134 2.028871 -2.059194
H 5.048214 1.795770 -0.750021
H 3.063072 2.817998 1.198315
H -1.215108 -0.580760 1.651422
H 1.690823 1.147067 2.176350
H 6.086851 4.088521 -0.487003
H 4.718135 4.609140 0.528541
H 5.822553 3.314342 1.104094
H 3.116114 2.420645 -2.199409
H 4.494705 3.524404 -2.483945
H 3.099241 4.078468 -1.506812
H 2.322441 -2.593720 -0.717655
H -2.410768 -1.534280 -1.781711
H -2.581294 0.729336 -1.509938
H -3.491762 -0.507385 2.559871
H -0.934619 -2.796738 -3.338928
H -6.411551 1.747489 0.253643
H -5.723752 0.622269 2.386489
H -4.553034 3.069555 -2.047931
H -4.510313 1.537614 -2.954131
H -6.027072 2.079378 -2.180282


