%chk=000105020.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000105020 0 1 O -3.936800 -1.958800 1.5000000E-03 O -5.605400 0.1171000 -8.9999998E-04 C 0.7670000 -0.1493000 -9.9999997E-05 C 2.180100 2.6500000E-02 -9.9999997E-05 C -0.1103000 0.9717000 9.9999997E-05 C 0.2475000 -1.465600 -9.9999997E-05 C -1.522600 0.7466000 1.9999999E-04 C 2.735200 1.324400 0.000000 C 3.045600 -1.095100 -1.9999999E-04 C -2.003600 -0.5744000 9.9999997E-05 C -1.133700 -1.665300 0.000000 C 0.4936000 2.251300 9.9999997E-05 C 1.118300 -2.563200 -9.9999997E-05 C 1.880000 2.425100 1.9999999E-04 C 2.499400 -2.381300 -9.9999997E-05 C 4.128500 1.489000 9.9999997E-05 C 4.435000 -0.9028000 -1.9999999E-04 C -2.502100 1.852300 6.9999998E-04 C -3.457500 -0.8357000 -9.9999997E-05 C 4.972200 0.3817000 -9.9999997E-05 C -3.827700 1.678700 0.000000 C -4.402800 0.3273000 -8.9999998E-04 H -1.529300 -2.679400 -9.9999997E-05 H -0.1031000 3.159300 9.9999997E-05 H 0.7287000 -3.579600 0.000000 H 2.278300 3.437800 1.9999999E-04 H 3.142800 -3.258700 0.000000 H 4.569200 2.483700 1.9999999E-04 H 5.112700 -1.753900 -1.9999999E-04 H -2.141300 2.873500 1.5000000E-03 H 6.049500 0.5197000 -9.9999997E-05 H -4.507200 2.523000 3.0000001E-04 %chk=000105020-Freq.chk %nprocshared=8 %mem=21GB #p freq=noraman PBEPBE/SDD 000105020 0 1 O -3.978110 -2.031658 0.001340 O -5.730825 0.189153 0.000965 C 0.781672 -0.165052 -0.000158 C 2.206258 0.022270 -0.000035 C -0.112100 0.975693 -0.000187 C 0.245515 -1.505783 -0.000202 C -1.533906 0.758163 -0.000290 C 2.763167 1.352015 0.000078 C 3.091270 -1.119832 -0.000009 C -2.037479 -0.586095 -0.000358 C -1.160680 -1.686010 -0.000263 C 0.483060 2.296087 -0.000046 C 1.148998 -2.632252 -0.000193 C 1.854813 2.474861 0.000072 C 2.520706 -2.447329 -0.000103 C 4.173516 1.519766 0.000201 C 4.497984 -0.907943 0.000108 C -2.487698 1.862886 0.000094 C -3.511125 -0.858279 -0.000548 C 5.030548 0.397687 0.000211 C -3.854304 1.692654 0.000285 C -4.475540 0.363574 -0.000529 H -1.593581 -2.692922 -0.000323 H -0.158793 3.181108 -0.000043 H 0.722147 -3.641335 -0.000247 H 2.275468 3.487208 0.000167 H 3.198075 -3.308960 -0.000083 H 4.591875 2.532751 0.000292 H 5.167963 -1.775415 0.000125 H -2.098995 2.886080 0.000507 H 6.116057 0.542174 0.000310 H -4.535756 2.550335 0.000862