%chk=000100948.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000100948

0 1
 S    1.659600      0.2239000      0.2265000    
 F   -1.703600      0.5339000      -1.854700    
 F  -0.4034000       2.130500      -1.166600    
 F  -0.8262000       1.451900       1.420000    
 F   -2.601000       1.880500      0.2440000    
 F   0.8602000      6.7500003E-02  -2.228900    
 F  -7.3899999E-02  -1.358900     -0.8851000    
 F   -2.851800     -0.1505000       2.124000    
 F   -1.296700      -1.271700       1.104100    
 F   -3.707000      -2.136300      0.5173000    
 F   -2.639700      -1.306300      -1.185500    
 F   -4.160100      0.9280000      -1.147700    
 F   -5.251000     -0.9439000      -1.291400    
 F   -6.516600      0.9300000      0.2302000    
 F   -5.901200     -0.8298000       1.348600    
 F   -4.802200       1.040000       1.574800    
 O    1.914000       1.651200      0.2742000    
 O    1.327900     -0.4980000       1.439900    
 O    5.752100     -7.3000002E-03 -0.2297000    
 O    7.154000       1.709200      0.4249000    
 N    2.996600     -0.5570000     -0.5166000    
 C  -0.8291000      0.8712000     -0.8601000    
 C   -1.618700      0.9524000      0.4406000    
 C   0.3579000     -7.3899999E-02 -0.9685000    
 C   -2.275000     -0.3392000      0.9120000    
 C   -3.291900     -0.9608000     -3.7400000E-02
 C    3.762900      0.1646000      -1.561100    
 C   -4.525200     -0.1673000     -0.4355000    
 C    2.897200      -2.010900     -0.7927000    
 C    4.916800      0.9136000     -0.9199000    
 C   -5.443000      0.2548000      0.6834000    
 C    4.011100      -2.745300     -7.4500002E-02
 C    6.837100      0.5306000      0.3990000    
 C    7.577500     -0.5687000       1.051900    
 C    8.692400     -0.3079000       1.740500    
 H    3.116800      0.8598000      -2.105700    
 H    4.166300     -0.5371000      -2.300100    
 H    1.950500      -2.404800     -0.4105000    
 H    2.905900      -2.224400      -1.866500    
 H    5.497900       1.421300      -1.698400    
 H    4.546100       1.663600     -0.2125000    
 H    4.987400      -2.497300     -0.5008000    
 H    4.031500      -2.494600      0.9913000    
 H    3.874400      -3.827200     -0.1691000    
 H    7.203700      -1.582700      0.9644000    
 H    9.235500      -1.115500       2.220100    
 H    9.091100      0.6949000       1.846600    


%chk=000100948-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000100948

0 1
S 1.696137 -0.034945 0.695790
F -1.800152 0.458081 -2.078490
F -0.382994 2.006308 -1.182810
F -1.129327 1.375862 1.376336
F -2.807003 2.029778 -0.034760
F 0.918526 -0.215668 -2.031637
F -0.311567 -1.591798 -0.697380
F -3.559145 0.353617 1.966668
F -1.974244 -1.188785 1.401129
F -4.449198 -1.977863 0.829582
F -3.203192 -1.632047 -1.048605
F -4.625613 0.665190 -1.660017
F -5.861861 -1.228430 -1.344497
F -7.264099 0.881584 -0.530072
F -6.534380 -0.193977 1.328340
F -5.572748 1.763597 0.686121
O 1.925786 1.547347 0.935077
O 1.252756 -1.067250 1.853977
O 6.187657 0.011810 -0.180693
O 7.562287 1.708249 0.654212
N 3.201791 -0.666884 -0.096365
C -0.989096 0.749513 -0.939692
C -1.946105 0.958482 0.297550
C 0.159318 -0.282268 -0.839531
C -2.843681 -0.208065 0.877594
C -3.901507 -0.976694 -0.007097
C 3.900412 0.319504 -0.963495
C -5.117330 -0.224795 -0.681481
C 3.163663 -2.114494 -0.448328
C 5.083934 1.000801 -0.274982
C -6.131381 0.567567 0.227887
C 4.515152 -2.787378 -0.145286
C 7.404624 0.509315 0.323882
C 8.410867 -0.580401 0.386604
C 9.670089 -0.345497 0.838255
H 3.200656 1.117660 -1.276601
H 4.236241 -0.205925 -1.876380
H 2.376976 -2.586805 0.167814
H 2.890895 -2.240353 -1.516522
H 5.431185 1.864435 -0.872618
H 4.816648 1.357256 0.734109
H 5.337554 -2.314277 -0.705544
H 4.749175 -2.715412 0.929486
H 4.454306 -3.854042 -0.429639
H 8.083227 -1.571470 0.056022
H 10.417808 -1.143435 0.890673
H 9.964051 0.659102 1.164211


