%chk=000006086.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000006086 0 1 O 3.548300 1.486400 -1.334700 O 4.011900 0.7302000 1.295700 N -2.158900 -0.2139000 -0.5635000 C -1.006400 -2.247400 -0.1238000 C -0.4025000 -1.531600 -1.358800 C -2.288600 -1.460800 0.1939000 C -1.505500 -0.5860000 -1.822200 C 5.0600000E-02 -2.233400 0.9984000 C 0.8033000 -0.8379000 -0.7919000 C 1.040000 -1.218300 0.5299000 C -3.437100 0.4487000 -0.7732000 C 1.640600 6.5499999E-02 -1.430600 C 2.113400 -0.7040000 1.241100 C -4.055900 0.8443000 0.5664000 C 2.720000 0.5947000 -0.7202000 C 2.954400 0.2130000 0.6083000 C -5.391300 1.562100 0.3677000 C -6.030800 1.927700 1.697700 C 3.210100 2.866800 -1.222100 C 4.184300 0.2938000 2.642000 H -1.285900 -3.281400 -0.3619000 H -9.8700002E-02 -2.241800 -2.135000 H -3.152900 -2.045100 -0.1491000 H -2.399300 -1.285900 1.268500 H -1.125600 0.2902000 -2.357100 H -2.198500 -1.125200 -2.481300 H 0.5426000 -3.210100 1.065600 H -0.3706000 -1.976100 1.974400 H -4.132200 -0.1907000 -1.332800 H -3.280800 1.355700 -1.370500 H 1.461400 0.3543000 -2.461600 H 2.241000 -1.051900 2.259200 H -3.367900 1.496300 1.119400 H -4.240700 -3.7599999E-02 1.190300 H -6.079400 0.9212000 -0.1959000 H -5.239800 2.473600 -0.2221000 H -6.982100 2.442900 1.531800 H -6.229200 1.033600 2.297300 H -5.380900 2.592300 2.275900 H 2.233400 3.060600 -1.676800 H 3.965900 3.449700 -1.755600 H 3.204400 3.178400 -0.1728000 H 3.338200 0.5862000 3.273100 H 5.066900 0.8079000 3.036800 H 4.392800 -0.7802000 2.694800 %chk=000006086-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000006086 0 1 O 3.955950 1.131999 -1.683293 O 4.371952 0.726162 1.081802 N -2.464714 -0.242506 -0.434983 C -1.022649 -2.083919 -0.066780 C -0.458289 -1.273931 -1.301795 C -2.505196 -1.658061 0.012070 C -1.582705 -0.240424 -1.633859 C -0.174552 -1.642618 1.173699 C 0.846979 -0.682298 -0.797208 C 1.018673 -0.905514 0.586876 C -3.773842 0.406798 -0.652026 C 1.823854 0.028457 -1.524283 C 2.171835 -0.438396 1.252408 C -4.588227 0.576109 0.646301 C 2.982094 0.508507 -0.875942 C 3.164907 0.259677 0.522387 C -5.896204 1.370348 0.426683 C -6.723321 1.526561 1.721013 C 4.396322 2.482973 -1.280012 C 4.624211 0.417337 2.489683 H -0.926271 -3.172477 -0.225814 H -0.287236 -1.923926 -2.179605 H -3.133904 -2.291958 -0.668752 H -2.918870 -1.742557 1.032367 H -1.184157 0.772947 -1.820360 H -2.139734 -0.569527 -2.549573 H 0.122377 -2.504291 1.801323 H -0.769467 -0.958194 1.810409 H -4.389144 -0.157902 -1.404547 H -3.582971 1.408640 -1.085867 H 1.727044 0.222896 -2.597761 H 2.298590 -0.626421 2.323362 H -3.953657 1.092854 1.393052 H -4.839001 -0.416737 1.070896 H -6.510230 0.863092 -0.345721 H -5.651321 2.373207 0.020948 H -7.651704 2.099542 1.542046 H -7.008954 0.538947 2.130306 H -6.142997 2.056310 2.499815 H 3.535005 3.179623 -1.258752 H 5.108452 2.794715 -2.059726 H 4.887537 2.460020 -0.293235 H 3.870266 0.888589 3.150459 H 5.618118 0.838334 2.702861 H 4.637150 -0.676187 2.663825