1、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, molecule = (untitled).CNDOFletcherReeves optimizerConvergence limit = 0.0001000 Iteration limit = 50Accelerate convergence = YESOptimiza
2、tion algorithm = Fletcher-ReevesCriterion of RMS gradient = 0.1000 kcal/(A mol) Maximum cycles = 165RHF Calculation:Singlet state calculationNumber of electrons = 20Number of Double Occupied Levels = 10Charge on the System = 0Total Orbitals = 20Starting CNDO calculation with 20 orbitalsE=0.0000 Grad
3、=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 points) 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)
4、 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=-2442.5051 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=0.26156
5、E=-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=68.601 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 G
6、rad=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(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
7、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 points) 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 p
8、oints) 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=0.00205E=-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
9、.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=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 G
10、rad=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 cycles 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
11、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 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) Ite
12、r=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=-2460.6299 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=
13、-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 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=
14、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 cycles 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
15、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) Iter=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
16、) 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=0.00003E=-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.
17、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 Grad=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=-2460.712
18、2 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(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 Con
19、v=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 points) 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
20、 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=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
21、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=-2460.7251 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=-2
22、460.7251 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 Conv=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.
23、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 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 cy
24、cles 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=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)
25、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=-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=0.05
26、360E=-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=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
27、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 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=
28、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) 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
29、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=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
30、=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=-2460.7158 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
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