乙炔hyperchem程序应用

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1、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：HyperChemlogstart--SunDec1219:58:322010.Geometryoptimization,SemiEmpirical,molecule=(untitled).CNDOFletcherReevesopti

2、mizerConvergencelimit=0.0001000Iterationlimit=50Accelerateconvergence=YESOptimizationalgorithm=Fletcher-ReevesCriterionofRMSgradient=0.1000kcal/(Amol)Maximumcycles=60RHFCalculation:SingletstatecalculationNumberofelectrons=10NumberofDoubleOccupiedLevels=5ChargeontheSystem=0TotalOrbitals=10Star

3、tingCNDOcalculationwith10orbitalsE=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=1Diff=2670.92389]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=2Diff=0.81823]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=3Diff=0.01272]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=4Diff=0.00023]E=0.0000Grad=

4、0.000Conv=NO(0cycles0points)[Iter=5Diff=0.00000]E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=1Diff=601.07319]E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=2Diff=73.19247]E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=3Diff=8.92783]E=-892.3323Grad=391.836Conv=NO(0cycles1point

5、s)[Iter=4Diff=1.20256]E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=5Diff=0.00146]E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=6Diff=0.00005]E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=1Diff=461.54661]E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=2Diff=37.37042]E=

6、3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=3Diff=3.12487]E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=4Diff=0.28382]E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=5Diff=0.00029]E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=6Diff=0.00000]E=-953.0372Grad=521.419Conv

7、=NO(0cycles3points)[Iter=1Diff=10.49498]E=-953.0372Grad=521.419Conv=NO(0cycles3points)[Iter=2Diff=0.74483]E=-953.0372Grad=521.419Conv=NO(0cycles3points)[Iter=3Diff=0.05457]E=-953.0372Grad=521.419Conv=NO(0cycles3points)[Iter=4Diff=0.00442]E=-9