%chk=000113929.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000113929 0 1 O -0.3419000 0.2508000 -9.4099998E-02 O 2.969200 1.387000 -0.2167000 O -1.704000 0.9395000 -1.810100 O 3.841800 2.356800 1.680000 N -2.325000 1.192400 0.4115000 N -3.539200 1.781900 0.1059000 N 3.935200 3.421400 -0.3559000 C 1.868600 -0.8043000 -0.3531000 C 1.495000 -2.003200 0.5677000 C 0.6232000 -0.1928000 -1.038900 C 2.572500 0.2509000 0.5408000 C 0.7692000 -3.170100 -0.1138000 C 2.849100 -1.251900 -1.456600 C 0.4022000 -4.255600 0.9012000 C -0.2862000 -5.434600 0.2320000 C -1.483300 0.8090000 -0.6099000 C 3.601900 2.382400 0.4776000 C -4.634700 1.000700 0.6638000 C -4.661500 -0.3924000 4.1299999E-02 C -5.952100 1.732200 0.4272000 H 2.409700 -2.391800 1.035900 H 0.8664000 -1.638000 1.391000 H 0.1591000 -0.9250000 -1.710400 H 0.9251000 0.6629000 -1.656700 H 3.463200 -0.1921000 1.005100 H 1.896500 0.5757000 1.342000 H 1.405100 -3.606300 -0.8916000 H -0.1489000 -2.819500 -0.5968000 H 2.388100 -1.974200 -2.138200 H 3.181500 -0.4054000 -2.067800 H 3.740500 -1.720300 -1.024600 H 1.305800 -4.610500 1.410300 H -0.2609000 -3.839300 1.668500 H -1.211200 -5.120000 -0.2616000 H 0.3647000 -5.894900 -0.5182000 H -0.5400000 -6.197000 0.9751000 H -2.071200 1.067900 1.386200 H -4.503700 0.8978000 1.749200 H -3.529900 2.711700 0.5240000 H -5.531700 -0.9539000 0.3998000 H -4.729000 -0.3436000 -1.051600 H -3.774700 -0.9796000 0.3028000 H -5.943300 2.722400 0.8963000 H -6.789100 1.170700 0.8562000 H -6.151200 1.865900 -0.6422000 H 3.715000 3.395900 -1.345800 H 4.411900 4.246300 -7.6000001E-03 %chk=000113929-Freq.chk %nprocshared=8 %mem=21GB #p freq=noraman PBEPBE/SDD 000113929 0 1 O -0.304604 0.188496 -0.109415 O 2.960731 1.393077 -0.266168 O -1.683984 0.916482 -1.881791 O 3.694018 2.517108 1.673255 N -2.254978 1.193456 0.409777 N -3.522317 1.761927 0.207261 N 3.840884 3.479016 -0.465256 C 1.914338 -0.828883 -0.334073 C 1.482860 -2.007142 0.596892 C 0.712897 -0.237766 -1.102400 C 2.532264 0.250862 0.582521 C 0.782719 -3.198717 -0.095258 C 2.960505 -1.292627 -1.381748 C 0.441303 -4.331261 0.901582 C -0.263524 -5.529153 0.229335 C -1.463896 0.789545 -0.658694 C 3.519789 2.479571 0.429797 C -4.678816 0.966963 0.707537 C -4.808439 -0.340248 -0.096730 C -5.934295 1.851379 0.579083 H 2.388783 -2.382821 1.117834 H 0.806209 -1.609941 1.379392 H 0.259627 -0.980310 -1.783064 H 1.019989 0.640357 -1.696820 H 3.415010 -0.141519 1.120838 H 1.796786 0.616608 1.320004 H 1.426598 -3.611250 -0.897442 H -0.153629 -2.858358 -0.580405 H 2.528168 -2.017933 -2.094030 H 3.348040 -0.433692 -1.956218 H 3.816186 -1.780351 -0.878666 H 1.373401 -4.677140 1.393983 H -0.202928 -3.924090 1.707561 H -1.214806 -5.216657 -0.241196 H 0.372400 -5.969174 -0.561927 H -0.493499 -6.326162 0.960162 H -1.905647 0.982355 1.353735 H -4.539433 0.704909 1.787669 H -3.546153 2.752737 0.483042 H -5.649978 -0.946786 0.285037 H -4.979201 -0.110361 -1.162693 H -3.887360 -0.945141 -0.021724 H -5.846227 2.777636 1.179674 H -6.825404 1.304654 0.932872 H -6.091792 2.133931 -0.477055 H 3.646912 3.368430 -1.457323 H 4.258292 4.333886 -0.109547