%chk=000121515.chk %nprocshared=8 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000121515 0 1 O 0.5059000 -0.8350000 2.723900 O -3.746400 2.556300 0.1526000 N 1.589900 0.2220000 -0.6944000 N -2.459300 -2.750200 -0.7117000 C 3.478900 1.486500 0.5641000 C 4.045100 0.7304000 -0.6606000 C 1.695300 -0.2825000 0.7006000 C 2.748000 0.5119000 1.503800 C 2.891600 -2.2600001E-02 -1.363700 C 2.414400 2.465800 3.8500000E-02 C 1.328500 1.678600 -0.7109000 C 5.193900 -0.2090000 -0.2977000 C 0.3399000 -0.3087000 1.411100 C -0.6706000 -1.139200 0.6608000 C 5.795300 -0.8495000 -1.533500 C -1.873200 -0.5993000 0.2035000 C -0.3563000 -2.467000 0.4398000 C -2.754100 -1.455200 -0.4905000 C -2.212900 0.7475000 0.4162000 C -1.280900 -3.226200 -0.2482000 C -3.956100 -0.9244000 -0.9506000 C -3.421500 1.251900 -5.5000000E-02 C -4.294000 0.4146000 -0.7392000 C -5.001500 3.003200 -0.3589000 H 4.266300 2.028200 1.098900 H 4.436400 1.482700 -1.360500 H 2.073700 -1.313500 0.6616000 H 3.460800 -0.1755000 1.973300 H 2.287600 1.084500 2.318800 H 2.827600 0.2951000 -2.412400 H 3.056800 -1.105400 -1.398800 H 2.873900 3.202900 -0.6306000 H 1.967000 3.020000 0.8724000 H 0.3454000 1.911200 -0.2944000 H 1.276800 2.024600 -1.751500 H 4.861600 -1.001600 0.3815000 H 5.974600 0.3552000 0.2261000 H 3.0500000E-02 0.7189000 1.583400 H 5.103200 -1.531900 -2.034000 H 6.114100 -9.1499999E-02 -2.256600 H 6.678900 -1.433700 -1.255100 H -0.3766000 -0.9853000 3.104000 H 0.5582000 -2.926600 0.7955000 H -1.587900 1.450600 0.9520000 H -1.098100 -4.276400 -0.4507000 H -4.656000 -1.560600 -1.489500 H -5.251800 0.7337000 -1.135800 H -5.038700 2.932300 -1.451300 H -5.095800 4.063700 -0.1035000 H -5.838700 2.483000 0.1190000 %chk=000121515-Freq.chk %nprocshared=8 %mem=21GB #p freq=noraman PBEPBE/SDD 000121515 0 1 O 0.828045 -1.039607 2.798539 O -3.676917 2.524722 -0.160397 N 1.474441 0.554100 -0.539253 N -2.491171 -2.968174 -0.535535 C 3.591059 1.499038 0.628512 C 4.008160 0.785065 -0.696779 C 1.703397 -0.170350 0.753347 C 2.836418 0.527097 1.580127 C 2.673163 0.323913 -1.407199 C 2.628395 2.663375 0.275111 C 1.321791 2.028971 -0.324753 C 5.010436 -0.374635 -0.477744 C 0.391349 -0.360496 1.554451 C -0.639561 -1.210256 0.816244 C 5.627145 -0.897254 -1.794410 C -1.850694 -0.672268 0.237868 C -0.416598 -2.588647 0.705092 C -2.746450 -1.606522 -0.428962 C -2.223202 0.703989 0.291733 C -1.354281 -3.423619 0.024480 C -3.956993 -1.117618 -1.010138 C -3.420468 1.149096 -0.283442 C -4.301404 0.232476 -0.945325 C -4.912523 3.048848 -0.747772 H 4.493266 1.891835 1.134565 H 4.511272 1.543386 -1.334252 H 2.036981 -1.188773 0.473709 H 3.510547 -0.226260 2.021506 H 2.410464 1.097167 2.427934 H 2.509876 0.870984 -2.353648 H 2.712118 -0.754417 -1.651641 H 3.109201 3.346329 -0.451652 H 2.400192 3.254879 1.182206 H 0.457209 2.205031 0.338044 H 1.069233 2.478852 -1.301628 H 4.505886 -1.210211 0.049094 H 5.824542 -0.030886 0.192966 H -0.032716 0.629099 1.819392 H 4.848147 -1.260958 -2.490530 H 6.188905 -0.096235 -2.311550 H 6.324950 -1.734262 -1.608343 H 0.021876 -1.299503 3.312758 H 0.480038 -3.031207 1.150642 H -1.587105 1.450712 0.772962 H -1.168178 -4.500775 -0.064063 H -4.602911 -1.848822 -1.505551 H -5.235831 0.577838 -1.397225 H -4.938558 2.891830 -1.843489 H -4.895594 4.126846 -0.530104 H -5.807653 2.590778 -0.284095