%chk=000086006.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000086006

1 1
 S   0.2608000       2.730800      -1.556700    
 S   -1.454500      -4.242700     -0.5774000    
 O   -4.201900       1.962000      4.7300000E-02
 O   -1.922700      -5.292800      0.5796000    
 O  -0.1659000      -4.664100      -1.096300    
 O   -2.580200      -3.986700      -1.457500    
 N   0.1980000      0.6578000     -0.1519000    
 C    1.544300      0.9315000     -0.2872000    
 C  -0.3968000     -0.4432000      0.5741000    
 C  -0.5942000      -1.681500     -0.2957000    
 C    1.774400       2.070000      -1.051000    
 C  -0.6100000       1.501300     -0.7552000    
 C    2.629500      0.1931000      0.2538000    
 C   -1.219600      -2.839700      0.4677000    
 C    3.946200      0.6491000     -6.6000000E-03
 C    3.072800       2.525500      -1.311200    
 C    4.146000       1.801100     -0.7803000    
 C   -2.016200       1.450500     -0.7731000    
 C    2.427200     -0.9657000       1.031500    
 C    5.027900     -7.2700001E-02  0.5222000    
 C   -2.825100       2.005000      0.1659000    
 C    3.519500      -1.663900       1.544500    
 C    4.814900      -1.219100       1.290800    
 C   -2.296500       2.755000       1.361200    
 C   -2.130800       4.240500       1.073700    
 C   -4.719800      0.8002000      0.6632000    
 C   -6.227300      0.7987000      0.5245000    
 H   -1.405400     -0.1641000      0.9068000    
 H   4.0199999E-02 -0.5740000       1.564000    
 H   0.3633000      -1.993800     -0.7281000    
 H   -1.229300      -1.429200      -1.154000    
 H   -2.196400      -2.562100      0.8759000    
 H  -0.5641000      -3.146400       1.289200    
 H    3.250700       3.414800      -1.907800    
 H    5.155500       2.155700     -0.9833000    
 H   -2.478700      0.9495000      -1.620300    
 H    1.512000      -1.480900       1.227200    
 H    6.050600      0.2507000      0.3391000    
 H    3.364100      -2.569100       2.125100    
 H    5.663600      -1.768700       1.687900    
 H   -1.340200       2.343500       1.703200    
 H   -2.985600       2.630500       2.205200    
 H   -1.774800       4.757300       1.971000    
 H   -1.411500       4.430600      0.2739000    
 H   -3.085300       4.693400      0.7843000    
 H   -1.212500      -5.589500       1.196000    
 H   -4.458800      0.7769000       1.728300    
 H   -4.316500     -0.1008000      0.1841000    
 H   -6.662200     -9.0200000E-02  0.9903000    
 H   -6.658600       1.689500      0.9930000    
 H   -6.517700      0.8217000     -0.5311000    


%chk=000086006-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000086006

1 1
S 0.265437 2.924136 0.269457
S -1.496102 -4.299723 -1.052784
O -4.175470 1.374468 0.849802
O -2.210469 -5.599837 0.049988
O -0.305214 -4.906671 -1.960993
O -2.661138 -3.406006 -1.731473
N 0.456444 0.334860 0.685096
C 1.812778 0.746611 0.469636
C 0.058095 -1.032874 1.124738
C -0.370829 -1.929713 -0.063952
C 1.895329 2.143492 0.289747
C -0.503209 1.329559 0.584811
C 3.022584 -0.054362 0.425264
C -0.768794 -3.321679 0.436079
C 4.275428 0.684431 0.320745
C 3.113435 2.853217 0.152335
C 4.291162 2.115170 0.197914
C -1.896698 1.094905 0.711020
C 3.103542 -1.488024 0.427247
C 5.518717 -0.026067 0.304129
C -2.960338 2.005093 0.757038
C 4.335623 -2.149542 0.394595
C 5.558160 -1.419417 0.353078
C -2.891502 3.511503 0.677153
C -2.971142 4.032069 -0.791357
C -5.473752 2.127449 0.974184
C -6.581028 1.088163 0.861069
H -0.768807 -0.927238 1.847620
H 0.902514 -1.462333 1.683561
H 0.448187 -2.006314 -0.802071
H -1.229794 -1.470845 -0.588103
H -1.596144 -3.322597 1.163033
H 0.062041 -3.956953 0.779846
H 3.124091 3.938810 0.026314
H 5.257274 2.623479 0.116022
H -2.226411 0.052688 0.759249
H 2.208419 -2.108422 0.410464
H 6.447264 0.551093 0.236032
H 4.357604 -3.243904 0.385082
H 6.514205 -1.950603 0.336064
H -1.957398 3.867415 1.146231
H -3.714901 3.954309 1.264748
H -2.929581 5.134136 -0.794855
H -2.134101 3.654968 -1.403006
H -3.910922 3.723903 -1.281010
H -2.572208 -6.345937 -0.510041
H -5.529068 2.880476 0.168005
H -5.480368 2.630199 1.959073
H -7.561162 1.588403 0.957549
H -6.549086 0.576312 -0.114692
H -6.500294 0.333043 1.660122


