丙烷Hyperchem程序应用.docx

1、丙烷Hyperchem程序应用Hyperchem程序应用丙烷 画分子图模型加氢应用半经验方法CNDO方法进行优化选用从头计算方法选用3-21G机组计算单点计算显示C-H键长 显示原子电荷显示键角分子性质球棒模型丙烷分子三维静电势图丙烷分子等值面图丙烷分子总电荷密度图（二维）丙烷分子总电荷密度图（三维）分子轨道图-最高占据轨道二维图分子轨道图-最高占据轨道三维图分子轨道图-最低空轨道二维图分子轨道图-最低空轨道三维图计算输出结果：HyperChem log start - Fri Dec 10 22:08:07 2010.Geometry optimization, SemiEmpirical,

2、 molecule = (untitled).CNDOFletcherReeves optimizerConvergence limit = 0.0001000 Iteration limit = 50Accelerate convergence = YESOptimization algorithm = Fletcher-ReevesCriterion of RMS gradient = 0.1000 kcal/(A mol) Maximum cycles = 165RHF Calculation:Singlet state calculationNumber of electrons =

3、20Number of Double Occupied Levels = 10Charge on the System = 0Total Orbitals = 20Starting CNDO calculation with 20 orbitalsE=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=1 Diff=6390.11437E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=2 Diff=3.56562E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 po

4、ints) Iter=3 Diff=0.20884E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=4 Diff=0.01454E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=5 Diff=0.00011E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=6 Diff=0.00001E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=1 Diff=39.62238E=-24

5、42.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=2 Diff=3.05992E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=3 Diff=0.26156E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=4 Diff=0.02816E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=5 Diff=0.00035E=-2442.5051 Grad=68.

6、601 Conv=NO(0 cycles 1 points) Iter=6 Diff=0.00001E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=1 Diff=15.43150E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=2 Diff=1.15472E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=3 Diff=0.09506E=-2417.0471 Grad=118.207 Conv=NO

7、(0 cycles 2 points) Iter=4 Diff=0.00984E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=5 Diff=0.00013E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=6 Diff=0.00000E=-2460.3787 Grad=5.568 Conv=NO(1 cycles 3 points) Iter=1 Diff=0.02313E=-2460.3787 Grad=5.568 Conv=NO(1 cycles 3 poin

8、ts) Iter=2 Diff=0.00204E=-2460.3787 Grad=5.568 Conv=NO(1 cycles 3 points) Iter=3 Diff=0.00022E=-2460.3787 Grad=5.568 Conv=NO(1 cycles 3 points) Iter=4 Diff=0.00003E=-2460.5615 Grad=1.946 Conv=NO(1 cycles 4 points) Iter=1 Diff=0.02319E=-2460.5615 Grad=1.946 Conv=NO(1 cycles 4 points) Iter=2 Diff=0.00

9、205E=-2460.5615 Grad=1.946 Conv=NO(1 cycles 4 points) Iter=3 Diff=0.00022E=-2460.5615 Grad=1.946 Conv=NO(1 cycles 4 points) Iter=4 Diff=0.00003E=-2460.5381 Grad=3.329 Conv=NO(1 cycles 5 points) Iter=1 Diff=0.00873E=-2460.5381 Grad=3.329 Conv=NO(1 cycles 5 points) Iter=2 Diff=0.00077E=-2460.5381 Grad

10、=3.329 Conv=NO(1 cycles 5 points) Iter=3 Diff=0.00008E=-2460.5771 Grad=1.571 Conv=NO(2 cycles 6 points) Iter=1 Diff=0.00115E=-2460.5771 Grad=1.571 Conv=NO(2 cycles 6 points) Iter=2 Diff=0.00011E=-2460.5771 Grad=1.571 Conv=NO(2 cycles 6 points) Iter=3 Diff=0.00001E=-2460.6118 Grad=1.417 Conv=NO(2 cyc

11、les 7 points) Iter=1 Diff=0.00115E=-2460.6118 Grad=1.417 Conv=NO(2 cycles 7 points) Iter=2 Diff=0.00011E=-2460.6118 Grad=1.417 Conv=NO(2 cycles 7 points) Iter=3 Diff=0.00001E=-2460.6284 Grad=2.156 Conv=NO(2 cycles 8 points) Iter=1 Diff=0.00457E=-2460.6284 Grad=2.156 Conv=NO(2 cycles 8 points) Iter=2

12、 Diff=0.00045E=-2460.6284 Grad=2.156 Conv=NO(2 cycles 8 points) Iter=3 Diff=0.00006E=-2460.6064 Grad=4.403 Conv=NO(2 cycles 9 points) Iter=1 Diff=0.00291E=-2460.6064 Grad=4.403 Conv=NO(2 cycles 9 points) Iter=2 Diff=0.00029E=-2460.6064 Grad=4.403 Conv=NO(2 cycles 9 points) Iter=3 Diff=0.00004E=-2460

13、.6299 Grad=2.570 Conv=NO(3 cycles 10 points) Iter=1 Diff=0.09839E=-2460.6299 Grad=2.570 Conv=NO(3 cycles 10 points) Iter=2 Diff=0.01048E=-2460.6299 Grad=2.570 Conv=NO(3 cycles 10 points) Iter=3 Diff=0.00144E=-2460.6299 Grad=2.570 Conv=NO(3 cycles 10 points) Iter=4 Diff=0.00027E=-2460.6299 Grad=2.570

14、 Conv=NO(3 cycles 10 points) Iter=5 Diff=0.00000E=-2460.6309 Grad=3.298 Conv=NO(3 cycles 11 points) Iter=1 Diff=0.02451E=-2460.6309 Grad=3.298 Conv=NO(3 cycles 11 points) Iter=2 Diff=0.00261E=-2460.6309 Grad=3.298 Conv=NO(3 cycles 11 points) Iter=3 Diff=0.00036E=-2460.6309 Grad=3.298 Conv=NO(3 cycle

15、s 11 points) Iter=4 Diff=0.00007E=-2460.6919 Grad=1.070 Conv=NO(4 cycles 12 points) Iter=1 Diff=0.03516E=-2460.6919 Grad=1.070 Conv=NO(4 cycles 12 points) Iter=2 Diff=0.00334E=-2460.6919 Grad=1.070 Conv=NO(4 cycles 12 points) Iter=3 Diff=0.00037E=-2460.6919 Grad=1.070 Conv=NO(4 cycles 12 points) Ite

16、r=4 Diff=0.00006E=-2460.6108 Grad=5.084 Conv=NO(4 cycles 13 points) Iter=1 Diff=0.02117E=-2460.6108 Grad=5.084 Conv=NO(4 cycles 13 points) Iter=2 Diff=0.00202E=-2460.6108 Grad=5.084 Conv=NO(4 cycles 13 points) Iter=3 Diff=0.00023E=-2460.6108 Grad=5.084 Conv=NO(4 cycles 13 points) Iter=4 Diff=0.00003

17、E=-2460.6992 Grad=0.778 Conv=NO(5 cycles 14 points) Iter=1 Diff=0.00057E=-2460.6992 Grad=0.778 Conv=NO(5 cycles 14 points) Iter=2 Diff=0.00005E=-2460.7065 Grad=0.630 Conv=NO(5 cycles 15 points) Iter=1 Diff=0.00057E=-2460.7065 Grad=0.630 Conv=NO(5 cycles 15 points) Iter=2 Diff=0.00005E=-2460.7122 Gra

18、d=0.527 Conv=NO(5 cycles 16 points) Iter=1 Diff=0.00227E=-2460.7122 Grad=0.527 Conv=NO(5 cycles 16 points) Iter=2 Diff=0.00022E=-2460.7122 Grad=0.527 Conv=NO(5 cycles 16 points) Iter=3 Diff=0.00002E=-2460.7180 Grad=0.554 Conv=NO(5 cycles 17 points) Iter=1 Diff=0.00905E=-2460.7180 Grad=0.554 Conv=NO(

19、5 cycles 17 points) Iter=2 Diff=0.00087E=-2460.7180 Grad=0.554 Conv=NO(5 cycles 17 points) Iter=3 Diff=0.00010E=-2460.7085 Grad=1.199 Conv=NO(5 cycles 18 points) Iter=1 Diff=0.00630E=-2460.7085 Grad=1.199 Conv=NO(5 cycles 18 points) Iter=2 Diff=0.00060E=-2460.7085 Grad=1.199 Conv=NO(5 cycles 18 poin

20、ts) Iter=3 Diff=0.00007E=-2460.7183 Grad=0.629 Conv=NO(6 cycles 19 points) Iter=1 Diff=0.04949E=-2460.7183 Grad=0.629 Conv=NO(6 cycles 19 points) Iter=2 Diff=0.00471E=-2460.7183 Grad=0.629 Conv=NO(6 cycles 19 points) Iter=3 Diff=0.00051E=-2460.7183 Grad=0.629 Conv=NO(6 cycles 19 points) Iter=4 Diff=

21、0.00007E=-2460.7004 Grad=2.050 Conv=NO(6 cycles 20 points) Iter=1 Diff=0.02139E=-2460.7004 Grad=2.050 Conv=NO(6 cycles 20 points) Iter=2 Diff=0.00204E=-2460.7004 Grad=2.050 Conv=NO(6 cycles 20 points) Iter=3 Diff=0.00022E=-2460.7004 Grad=2.050 Conv=NO(6 cycles 20 points) Iter=4 Diff=0.00003E=-2460.7

22、251 Grad=0.574 Conv=NO(7 cycles 21 points) Iter=1 Diff=0.00370E=-2460.7251 Grad=0.574 Conv=NO(7 cycles 21 points) Iter=2 Diff=0.00036E=-2460.7251 Grad=0.574 Conv=NO(7 cycles 21 points) Iter=3 Diff=0.00004E=-2460.7219 Grad=1.632 Conv=NO(7 cycles 22 points) Iter=1 Diff=0.00128E=-2460.7219 Grad=1.632 C

23、onv=NO(7 cycles 22 points) Iter=2 Diff=0.00013E=-2460.7219 Grad=1.632 Conv=NO(7 cycles 22 points) Iter=3 Diff=0.00001E=-2460.7280 Grad=0.581 Conv=NO(8 cycles 23 points) Iter=1 Diff=0.00124E=-2460.7280 Grad=0.581 Conv=NO(8 cycles 23 points) Iter=2 Diff=0.00013E=-2460.7280 Grad=0.581 Conv=NO(8 cycles

24、23 points) Iter=3 Diff=0.00002E=-2460.7332 Grad=0.535 Conv=NO(8 cycles 24 points) Iter=1 Diff=0.00124E=-2460.7332 Grad=0.535 Conv=NO(8 cycles 24 points) Iter=2 Diff=0.00013E=-2460.7332 Grad=0.535 Conv=NO(8 cycles 24 points) Iter=3 Diff=0.00002E=-2460.7356 Grad=0.803 Conv=NO(8 cycles 25 points) Iter=

25、1 Diff=0.00495E=-2460.7356 Grad=0.803 Conv=NO(8 cycles 25 points) Iter=2 Diff=0.00054E=-2460.7356 Grad=0.803 Conv=NO(8 cycles 25 points) Iter=3 Diff=0.00007E=-2460.7336 Grad=1.609 Conv=NO(8 cycles 26 points) Iter=1 Diff=0.00245E=-2460.7336 Grad=1.609 Conv=NO(8 cycles 26 points) Iter=2 Diff=0.00027E=

26、-2460.7336 Grad=1.609 Conv=NO(8 cycles 26 points) Iter=3 Diff=0.00003E=-2460.7361 Grad=1.024 Conv=NO(9 cycles 27 points) Iter=1 Diff=0.05360E=-2460.7361 Grad=1.024 Conv=NO(9 cycles 27 points) Iter=2 Diff=0.00626E=-2460.7361 Grad=1.024 Conv=NO(9 cycles 27 points) Iter=3 Diff=0.00083E=-2460.7361 Grad=

27、1.024 Conv=NO(9 cycles 27 points) Iter=4 Diff=0.00014E=-2460.7361 Grad=1.024 Conv=NO(9 cycles 27 points) Iter=5 Diff=0.00000E=-2460.7668 Grad=0.532 Conv=NO(9 cycles 28 points) Iter=1 Diff=0.05343E=-2460.7668 Grad=0.532 Conv=NO(9 cycles 28 points) Iter=2 Diff=0.00625E=-2460.7668 Grad=0.532 Conv=NO(9

28、cycles 28 points) Iter=3 Diff=0.00082E=-2460.7668 Grad=0.532 Conv=NO(9 cycles 28 points) Iter=4 Diff=0.00014E=-2460.7668 Grad=0.532 Conv=NO(9 cycles 28 points) Iter=5 Diff=0.00000E=-2460.7737 Grad=0.479 Conv=NO(9 cycles 29 points) Iter=1 Diff=0.00251E=-2460.7737 Grad=0.479 Conv=NO(9 cycles 29 points

29、) Iter=2 Diff=0.00029E=-2460.7737 Grad=0.479 Conv=NO(9 cycles 29 points) Iter=3 Diff=0.00004E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=1 Diff=0.05101E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=2 Diff=0.00571E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=3 Diff

30、=0.00076E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=4 Diff=0.00014E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=5 Diff=0.00000E=-2460.7158 Grad=4.334 Conv=NO(10 cycles 31 points) Iter=1 Diff=0.03545E=-2460.7158 Grad=4.334 Conv=NO(10 cycles 31 points) Iter=2 Diff=0.00397E=-2

31、460.7158 Grad=4.334 Conv=NO(10 cycles 31 points) Iter=3 Diff=0.00053E=-2460.7158 Grad=4.334 Conv=NO(10 cycles 31 points) Iter=4 Diff=0.00009E=-2460.7769 Grad=0.637 Conv=NO(11 cycles 32 points) Iter=1 Diff=0.00714E=-2460.7769 Grad=0.637 Conv=NO(11 cycles 32 points) Iter=2 Diff=0.00090E=-2460.7769 Grad=0.637 Conv=NO(11 cycles 32 points) Iter=3 Diff=0.00013E=-2460.7769 Grad=0.637 Conv=NO(11 cycles 32 points) Iter=4 Di