环戊烷Hyperchem程序应用

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1、Hyperchem程序应用-环戊烷画分子结构模型图：加氢、模型化:用半经验方法CNDO进行优化:用从头算计算方法进行单点计算:显示原子电荷：测键长、键角、二面角：分子性质：戊烷分子2D、3D静电势图：分子总电荷密度图（2D、3D）：等值面图：分子轨道图-最高占据轨道2D、3D图：分子轨道图-最低空轨道2D、3D图：分子结构模型表示：输出结果：HyperChemlogstart--SunDec1221:25:302010.Geometryoptimization,SemiEmpirical,molecule=(untitled).CNDOFletcherReevesoptimizerC

2、onvergencelimit=0.0001000Iterationlimit=50Accelerateconvergence=YESOptimizationalgorithm=Fletcher-ReevesCriterionofRMSgradient=0.1000kcal/(Amol)Maximumcycles=225RHFCalculation:SingletstatecalculationNumberofelectrons=30NumberofDoubleOccupiedLevels=15ChargeontheSystem=0TotalOrbitals=30StartingCN

3、DOcalculationwith30orbitalsE=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=1Diff=9872.30361]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=2Diff=6.19972]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=3Diff=0.35983]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=4Diff=0.02932]E=0.0000Grad=0.000Con

4、v=NO(0cycles0points)[Iter=5Diff=0.00064]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=6Diff=0.00003]E=-3902.0813Grad=75.208Conv=NO(0cycles1points)[Iter=1Diff=50.66003]E=-3902.0813Grad=75.208Conv=NO(0cycles1points)[Iter=2Diff=3.70425]E=-3902.0813Grad=75.208Conv=NO(0cycles1points)[Iter=3Diff=0.3

5、1058]E=-3902.0813Grad=75.208Conv=NO(0cycles1points)[Iter=4Diff=0.03342]E=-3902.0813Grad=75.208Conv=NO(0cycles1points)[Iter=5Diff=0.00075]E=-3902.0813Grad=75.208Conv=NO(0cycles1points)[Iter=6Diff=0.00012]E=-3902.0813Grad=75.208Conv=NO(0cycles1points)[Iter=7Diff=0.00000]E=-3854.4941Grad=131.923Co

6、nv=NO(0cycles2points)[Iter=1Diff=20.67949]E=-3854.4941Grad=131.923Conv=NO(0cycles2points)[Iter=2Diff=1.47203]E=-3854.4941Grad=131.923Conv=NO(0cycles2points)[Iter=3Diff=0.11775]E=-3854.4941Grad=131.923Conv=NO(0cycles2points)[Iter=4Diff=0.01208]E=-3854.4941Grad=131.923Conv=NO(0cycles2points)[Iter

7、=5Diff=0.00021]E=-3854.4941Grad=131.923Conv=NO(0cycles2points)[Iter=6Diff=0.00001]E=-3929.7410Grad=5.160Conv=NO(1cycles3points)[Iter=1Diff=0.02148]E=-3929.7410Grad=5.160Conv=NO(1cycles3points)[Iter=2Diff=0.00163]E=-3929.7410Grad=5