%chk=000066472.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000066472 0 1 S 0.5497000 -1.270400 1.158200 O 1.364100 -2.466300 1.039500 O 9.7900003E-02 -0.8468000 2.471000 N -0.8140000 -1.371200 7.8599997E-02 N 2.748700 -1.471900 -0.9448000 C -0.6142000 -2.175400 -1.167700 C 1.493300 6.7500003E-02 0.4786000 C -1.637300 -0.2095000 -2.5900001E-02 C 2.466900 -0.1697000 -0.4758000 C -1.933900 -2.720500 -1.686900 C 1.222100 1.346800 0.9342000 C -1.284900 0.8191000 -0.8997000 C -2.794700 -0.1033000 0.7455000 C 3.192200 0.9048000 -0.9908000 C 1.947200 2.421100 0.4189000 C 2.932300 2.200200 -0.5434000 C -2.089500 1.953900 -1.002000 C -3.599300 1.031500 0.6431000 C -3.246700 2.060000 -0.2307000 H -0.1175000 -1.579600 -1.940100 H 2.3499999E-02 -3.038100 -0.9515000 H -2.455300 -3.291600 -0.9117000 H -2.600400 -1.919500 -2.021700 H -1.758600 -3.383800 -2.539900 H 0.4607000 1.545700 1.682100 H -0.4051000 0.7514000 -1.532900 H -3.078200 -0.8997000 1.428800 H 3.962600 0.7473000 -1.741500 H 1.744300 3.429800 0.7665000 H 3.496500 3.036900 -0.9448000 H -1.818100 2.752100 -1.686600 H -4.500600 1.114100 1.243300 H -3.874000 2.942900 -0.3115000 H 2.235600 -2.275900 -0.6171000 H 3.465400 -1.601600 -1.647200 %chk=000066472-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000066472 0 1 S 0.466980 -1.274250 1.165280 O 1.237307 -2.723850 1.051034 O -0.129631 -0.766249 2.587680 N -1.159004 -1.471444 -0.062925 N 3.075530 -1.559321 -0.671566 C -0.671979 -2.078977 -1.331464 C 1.608498 0.063079 0.489763 C -1.881205 -0.240617 -0.108714 C 2.719277 -0.262335 -0.351751 C -1.860092 -2.734349 -2.068692 C 1.266129 1.382722 0.849267 C -1.939818 0.604932 -1.256587 C -2.608685 0.125912 1.063189 C 3.469399 0.855484 -0.844777 C 2.031145 2.454661 0.351308 C 3.127632 2.174186 -0.504776 C -2.723709 1.776323 -1.233124 C -3.366531 1.312779 1.083337 C -3.433111 2.141002 -0.064032 H -0.146038 -1.362138 -1.999549 H 0.048817 -2.864765 -1.043658 H -2.358205 -3.464770 -1.409270 H -2.607793 -1.986711 -2.384604 H -1.491866 -3.262376 -2.967233 H 0.423748 1.552096 1.528122 H -1.385732 0.346746 -2.164945 H -2.566426 -0.534780 1.932969 H 4.334422 0.658875 -1.489609 H 1.781245 3.483207 0.625807 H 3.731559 2.998369 -0.900950 H -2.775902 2.410853 -2.125085 H -3.919108 1.584675 1.989257 H -4.037395 3.054742 -0.050178 H 2.616222 -2.335943 -0.174536 H 3.905022 -1.727469 -1.234887