%chk=000113711.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000113711 0 1 O 3.910900 -2.740700 -0.3245000 N 0.6409000 1.759900 -0.4515000 N 3.258200 1.979800 0.5643000 N -5.001200 -0.6587000 3.8699999E-02 C -0.6954000 1.691000 -0.9480000 C -1.632400 1.120700 0.1253000 C -2.907800 0.5118000 -0.4704000 C 2.804600 0.7536000 9.2299998E-02 C 3.615800 -0.3982000 0.1456000 C 5.024200 -0.3108000 0.6808000 C 1.498800 0.6345000 -0.4049000 C 5.196800 0.9044000 1.591900 C -3.784700 -0.1030000 0.6200000 C 4.655400 2.155800 0.9110000 C -1.132500 3.091700 -1.364800 C 3.130900 -1.622300 -0.3364000 C 1.018300 -0.5904000 -0.8706000 C -5.572600 -1.680100 0.9181000 C -5.981000 0.3990000 -0.2145000 C 1.835200 -1.716800 -0.8404000 C -5.984800 -1.085900 2.254300 C -7.228500 -0.1562000 -0.8809000 C 3.331200 -3.938900 -0.8351000 H -0.7424000 1.093300 -1.866000 H -1.126600 0.3402000 0.7072000 H -1.896900 1.902300 0.8495000 H -2.637800 -0.2606000 -1.201700 H -3.445200 1.294700 -1.014100 H 5.716100 -0.2423000 -0.1674000 H 5.277400 -1.210700 1.253000 H 6.255100 1.036000 1.842800 H 4.657600 0.7374000 2.533600 H -3.994900 0.6496000 1.390800 H -3.192900 -0.8944000 1.098900 H 0.9285000 2.593400 4.5499999E-02 H 4.755800 3.017900 1.578600 H 5.231800 2.374700 4.4000000E-03 H 2.705500 2.812600 0.4130000 H -2.139400 3.085600 -1.793700 H -0.4522000 3.501400 -2.120200 H -1.130300 3.784000 -0.5150000 H 1.7500000E-02 -0.7321000 -1.263300 H -4.827500 -2.467800 1.090100 H -6.413900 -2.202600 0.4507000 H -5.559900 1.119400 -0.9248000 H -6.247000 0.9847000 0.6726000 H 1.392500 -2.629800 -1.222800 H -5.166500 -0.5930000 2.786600 H -6.829400 -0.3955000 2.179700 H -6.321700 -1.900300 2.907300 H -6.980800 -0.8036000 -1.729200 H -7.865600 -0.7112000 -0.1859000 H -7.834400 0.6701000 -1.269800 H 4.090100 -4.723800 -0.7497000 H 3.088500 -3.850600 -1.899700 H 2.474500 -4.262900 -0.2342000 %chk=000113711-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000113711 0 1 O 4.179582 -2.757654 -0.115660 N 0.711820 1.718840 -0.442003 N 3.321701 2.004866 0.324708 N -5.235781 -0.481423 0.067312 C -0.694364 1.700231 -0.901811 C -1.663580 1.071137 0.146488 C -3.036547 0.661337 -0.434404 C 2.878680 0.697740 0.012679 C 3.736981 -0.423008 0.128678 C 5.159478 -0.258439 0.646811 C 1.510630 0.540235 -0.405382 C 5.331140 1.075543 1.408322 C -3.928007 -0.039633 0.616203 C 4.754891 2.241881 0.582086 C -1.108631 3.138561 -1.277287 C 3.244214 -1.701092 -0.253303 C 1.069154 -0.739780 -0.799523 C -5.767936 -1.709319 0.711916 C -6.210178 0.630924 -0.062761 C 1.931212 -1.863864 -0.741510 C -6.210107 -1.582269 2.197499 C -7.447881 0.267427 -0.904677 C 3.722565 -4.096905 -0.473775 H -0.722985 1.079918 -1.819534 H -1.175502 0.179572 0.587249 H -1.805789 1.795361 0.976796 H -2.897733 -0.034736 -1.285377 H -3.558928 1.551063 -0.836672 H 5.877870 -0.306874 -0.197235 H 5.411328 -1.114335 1.298590 H 6.399545 1.265675 1.620267 H 4.798881 1.028875 2.377325 H -4.048008 0.636222 1.501764 H -3.390959 -0.937764 0.979947 H 0.870540 2.348562 0.355517 H 4.862574 3.198033 1.127958 H 5.331852 2.327947 -0.367870 H 2.833161 2.741298 -0.196499 H -2.147084 3.170095 -1.651022 H -0.442734 3.540564 -2.060352 H -1.048013 3.806104 -0.394790 H 0.042115 -0.884056 -1.148526 H -4.981443 -2.484689 0.634784 H -6.620143 -2.075184 0.109837 H -5.686225 1.468878 -0.558960 H -6.541023 1.018327 0.935577 H 1.556544 -2.840056 -1.060814 H -5.375691 -1.242458 2.838078 H -7.045926 -0.868645 2.316879 H -6.550520 -2.563787 2.577447 H -7.136764 -0.136710 -1.884420 H -8.085982 -0.484538 -0.406678 H -8.067810 1.166732 -1.075904 H 4.579563 -4.759615 -0.278534 H 3.442981 -4.157738 -1.544638 H 2.859170 -4.411079 0.146309