%chk=000080204.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000080204 0 1 O 0.9422000 2.390500 0.3222000 N -0.5134000 -1.929700 -1.3800000E-02 C 0.6197000 -1.165500 5.7999999E-03 C 0.2501000 0.1551000 0.1531000 C 2.006500 -1.683500 -0.1117000 C 2.917800 -0.5449000 -0.5990000 C -1.162900 0.1915000 0.2165000 C 2.707800 0.7551000 0.1944000 C -1.608400 -1.110500 0.1120000 C 1.247300 1.206600 0.2090000 C -2.012600 1.390400 0.3659000 C -2.975200 -1.667600 0.1180000 C -2.418900 2.012400 -0.9723000 H 2.346700 -2.039000 0.8678000 H 2.055900 -2.524700 -0.8114000 H 3.966100 -0.8570000 -0.5332000 H 2.707300 -0.3479000 -1.658800 H 3.312000 1.553100 -0.2508000 H 3.027600 0.6202000 1.233900 H -0.5406000 -2.935800 -0.1095000 H -2.924400 1.132800 0.9194000 H -1.506900 2.147600 0.9753000 H -3.433100 -1.543600 1.104600 H -3.603700 -1.156100 -0.6181000 H -2.982300 -2.735300 -0.1243000 H -1.538800 2.327200 -1.542900 H -3.050200 2.890600 -0.8048000 H -2.980400 1.299200 -1.584900 %chk=000080204-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000080204 0 1 O 0.889299 2.464373 0.212823 N -0.509076 -1.984681 0.069003 C 0.632003 -1.205689 0.028246 C 0.217967 0.142316 0.115352 C 2.049531 -1.694383 -0.066386 C 2.928322 -0.541004 -0.621344 C -1.237256 0.164907 0.209909 C 2.674607 0.787527 0.133621 C -1.663321 -1.168093 0.178513 C 1.195545 1.230130 0.145505 C -2.110898 1.394278 0.302881 C -3.034892 -1.779332 0.232833 C -2.263656 2.134786 -1.052640 H 2.426176 -1.993292 0.935333 H 2.131681 -2.587679 -0.716825 H 3.997226 -0.816604 -0.547621 H 2.697546 -0.398136 -1.694592 H 3.268144 1.613012 -0.297790 H 2.996048 0.682966 1.191902 H -0.528036 -3.002702 0.014298 H -3.112273 1.116271 0.685914 H -1.665828 2.099467 1.028486 H -3.148856 -2.482236 1.081526 H -3.793529 -0.989434 0.355734 H -3.284925 -2.331610 -0.694540 H -1.278666 2.492110 -1.398328 H -2.926106 3.013556 -0.943370 H -2.691576 1.470374 -1.826045