Geometry optimization
%mem=720MB %chk=opt_1.chk
- p opt=(maxcycle=50) freq=internalmodes b3lyp/6-31g(d) nosymm 5d
optimisation
0 1
B -1.41040800 0.16421400 -0.73435100 C -2.45272000 0.05596500 -1.91000100 C -4.27535700 -0.11719300 -4.06318300 C -3.42791700 -0.95572300 -1.96720400 C -2.42277400 0.98590800 -2.96519100 C -3.31845300 0.90118300 -4.03123200 C -4.33450100 -1.04779200 -3.02377400 H -3.52208400 -1.66770700 -1.14534600 H -1.67989100 1.77799100 -2.93780000 H -3.27417300 1.62882700 -4.83751600 H -5.08481700 -1.83398600 -3.03498700 Zn -1.60525300 -2.60661100 -0.22177600 C -0.36466000 1.48655500 2.69938800 H -1.19073500 1.97304100 3.24176500 H -0.46653500 0.43859100 3.02638900 C -1.87968800 -4.47119000 -0.51081400 H -2.87988700 -4.78134900 -0.19040800 H -1.14997800 -5.07124700 0.04271200 H 0.55276500 1.86414700 3.16563500 H -1.77647200 -4.71398700 -1.57384500 Zn -0.91335700 2.54571600 0.99383300 Zn 0.42958800 0.26189600 0.96359100 O -0.62595900 1.24014300 -0.52104600 C 2.18377800 -0.58986900 1.09715200 H 2.51215900 -0.96850900 0.12109500 H 2.95414100 0.10780700 1.44638200 H 2.18412500 -1.44001400 1.79129300 C -1.60149300 4.32903400 0.61734000 H -2.59177300 4.27561400 0.14742500 H -1.70058100 4.94327300 1.52017200 H -0.94753100 4.87148900 -0.07644500 O -1.22310600 -0.89289200 0.16815700 C -5.19744386 -0.20232818 -5.15286544 F -6.06577413 0.82944696 -5.09007520 F -4.22276767 -0.40043000 -6.06569729 F -6.17429196 -1.11676940 -5.33193258