乙炔Hyperchem程序应用.doc

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2016-08-04 发布于河南
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乙炔Hyperchem程序应用.doc

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乙炔Hyperchem程序应用

Hyperchem程序应用-乙炔画分子骨架结构图：加氢并模型化：用半经验方法CNDO进行优化：从头算计算方法进行单点计算：测键长、键角、二面角：显示原子电荷：分子性质：乙炔分子2D、3D静电势图：乙烷分子总电荷密度图（2D、3D）：等值面图：分子轨道图-最低空轨道图（2D、3D）：分子轨道图-最高占据道图（2D、3D）：乙炔分子模型表示法：输出结果： HyperChem log start -- Sun Dec 12 19:58:32 2010. Geometry optimization, SemiEmpirical, molecule = (untitled). CNDO FletcherReeves optimizer Convergence limit = 0.0001000 Iteration limit = 50 Accelerate convergence = YES Optimization algorithm = Fletcher-Reeves Criterion of RMS gradient = 0.1000 kcal/(A mol) Maximum cycles = 60 RHF Calculation: Singlet state calculation Number of electrons = 10 Number of Double Occupied Levels = 5 Charge on the System = 0 Total Orbitals = 10 Starting CNDO calculation with 10 orbitals E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=1 Diff=2670.92389] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=2 Diff=0.81823] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=3 Diff=0.01272] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=4 Diff=0.00023] E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=5 Diff=0.00000] E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) [Iter=1 Diff=601.07319] E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) [Iter=2 Diff=73.19247] E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) [Iter=3 Diff=8.92783] E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) [Iter=4 Diff=1.20256] E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) [Iter=5 Diff=0.00146] E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) [Iter=6 Diff=0.00005] E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) [Iter=1 Diff=461.54661] E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) [Iter=2 Diff=37.37042] E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) [Iter=3 Diff=3.12487] E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) [Iter=4 Diff=0.28382] E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) [Iter=5 Diff=0.00029] E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) [Iter=6 Diff=0.00000] E=-953.0372 Grad=521.419 Conv=NO(0 cy