丙烷Hyperchem程序应用.docx
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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:
HyperChemlogstart--FriDec1022:
08:
072010.
Geometryoptimization,SemiEmpirical,molecule=(untitled).
CNDO
FletcherReevesoptimizer
Convergencelimit=0.0001000Iterationlimit=50
Accelerateconvergence=YES
Optimizationalgorithm=Fletcher-Reeves
CriterionofRMSgradient=0.1000kcal/(Amol)Maximumcycles=165
RHFCalculation:
Singletstatecalculation
Numberofelectrons=20
NumberofDoubleOccupiedLevels=10
ChargeontheSystem=0
TotalOrbitals=20
StartingCNDOcalculationwith20orbitals
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=1Diff=6390.11437]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=2Diff=3.56562]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=3Diff=0.20884]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=4Diff=0.01454]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=5Diff=0.00011]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=6Diff=0.00001]
E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=1Diff=39.62238]
E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=2Diff=3.05992]
E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=3Diff=0.26156]
E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=4Diff=0.02816]
E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=5Diff=0.00035]
E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=6Diff=0.00001]
E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=1Diff=15.43150]
E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=2Diff=1.15472]
E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=3Diff=0.09506]
E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=4Diff=0.00984]
E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=5Diff=0.00013]
E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=6Diff=0.00000]
E=-2460.3787Grad=5.568Conv=NO(1cycles3points)[Iter=1Diff=0.02313]
E=-2460.3787Grad=5.568Conv=NO(1cycles3points)[Iter=2Diff=0.00204]
E=-2460.3787Grad=5.568Conv=NO(1cycles3points)[Iter=3Diff=0.00022]
E=-2460.3787Grad=5.568Conv=NO(1cycles3points)[Iter=4Diff=0.00003]
E=-2460.5615Grad=1.946Conv=NO(1cycles4points)[Iter=1Diff=0.02319]
E=-2460.5615Grad=1.946Conv=NO(1cycles4points)[Iter=2Diff=0.00205]
E=-2460.5615Grad=1.946Conv=NO(1cycles4points)[Iter=3Diff=0.00022]
E=-2460.5615Grad=1.946Conv=NO(1cycles4points)[Iter=4Diff=0.00003]
E=-2460.5381Grad=3.329Conv=NO(1cycles5points)[Iter=1Diff=0.00873]
E=-2460.5381Grad=3.329Conv=NO(1cycles5points)[Iter=2Diff=0.00077]
E=-2460.5381Grad=3.329Conv=NO(1cycles5points)[Iter=3Diff=0.00008]
E=-2460.5771Grad=1.571Conv=NO(2cycles6points)[Iter=1Diff=0.00115]
E=-2460.5771Grad=1.571Conv=NO(2cycles6points)[Iter=2Diff=0.00011]
E=-2460.5771Grad=1.571Conv=NO(2cycles6points)[Iter=3Diff=0.00001]
E=-2460.6118Grad=1.417Conv=NO(2cycles7points)[Iter=1Diff=0.00115]
E=-2460.6118Grad=1.417Conv=NO(2cycles7points)[Iter=2Diff=0.00011]
E=-2460.6118Grad=1.417Conv=NO(2cycles7points)[Iter=3Diff=0.00001]
E=-2460.6284Grad=2.156Conv=NO(2cycles8points)[Iter=1Diff=0.00457]
E=-2460.6284Grad=2.156Conv=NO(2cycles8points)[Iter=2Diff=0.00045]
E=-2460.6284Grad=2.156Conv=NO(2cycles8points)[Iter=3Diff=0.00006]
E=-2460.6064Grad=4.403Conv=NO(2cycles9points)[Iter=1Diff=0.00291]
E=-2460.6064Grad=4.403Conv=NO(2cycles9points)[Iter=2Diff=0.00029]
E=-2460.6064Grad=4.403Conv=NO(2cycles9points)[Iter=3Diff=0.00004]
E=-2460.6299Grad=2.570Conv=NO(3cycles10points)[Iter=1Diff=0.09839]
E=-2460.6299Grad=2.570Conv=NO(3cycles10points)[Iter=2Diff=0.01048]
E=-2460.6299Grad=2.570Conv=NO(3cycles10points)[Iter=3Diff=0.00144]
E=-2460.6299Grad=2.570Conv=NO(3cycles10points)[Iter=4Diff=0.00027]
E=-2460.6299Grad=2.570Conv=NO(3cycles10points)[Iter=5Diff=0.00000]
E=-2460.6309Grad=3.298Conv=NO(3cycles11points)[Iter=1Diff=0.02451]
E=-2460.6309Grad=3.298Conv=NO(3cycles11points)[Iter=2Diff=0.00261]
E=-2460.6309Grad=3.298Conv=NO(3cycles11points)[Iter=3Diff=0.00036]
E=-2460.6309Grad=3.298Conv=NO(3cycles11points)[Iter=4Diff=0.00007]
E=-2460.6919Grad=1.070Conv=NO(4cycles12points)[Iter=1Diff=0.03516]
E=-2460.6919Grad=1.070Conv=NO(4cycles12points)[Iter=2Diff=0.00334]
E=-2460.6919Grad=1.070Conv=NO(4cycles12points)[Iter=3Diff=0.00037]
E=-2460.6919Grad=1.070Conv=NO(4cycles12points)[Iter=4Diff=0.00006]
E=-2460.6108Grad=5.084Conv=NO(4cycles13points)[Iter=1Diff=0.02117]
E=-2460.6108Grad=5.084Conv=NO(4cycles13points)[Iter=2Diff=0.00202]
E=-2460.6108Grad=5.084Conv=NO(4cycles13points)[Iter=3Diff=0.00023]
E=-2460.6108Grad=5.084Conv=NO(4cycles13points)[Iter=4Diff=0.00003]
E=-2460.6992Grad=0.778Conv=NO(5cycles14points)[Iter=1Diff=0.00057]
E=-2460.6992Grad=0.778Conv=NO(5cycles14points)[Iter=2Diff=0.00005]
E=-2460.7065Grad=0.630Conv=NO(5cycles15points)[Iter=1Diff=0.00057]
E=-2460.7065Grad=0.630Conv=NO(5cycles15points)[Iter=2Diff=0.00005]
E=-2460.7122Grad=0.527Conv=NO(5cycles16points)[Iter=1Diff=0.00227]
E=-2460.7122Grad=0.527Conv=NO(5cycles16points)[Iter=2Diff=0.00022]
E=-2460.7122Grad=0.527Conv=NO(5cycles16points)[Iter=3Diff=0.00002]
E=-2460.7180Grad=0.554Conv=NO(5cycles17points)[Iter=1Diff=0.00905]
E=-2460.7180Grad=0.554Conv=NO(5cycles17points)[Iter=2Diff=0.00087]
E=-2460.7180Grad=0.554Conv=NO(5cycles17points)[Iter=3Diff=0.00010]
E=-2460.7085Grad=1.199Conv=NO(5cycles18points)[Iter=1Diff=0.00630]
E=-2460.7085Grad=1.199Conv=NO(5cycles18points)[Iter=2Diff=0.00060]
E=-2460.7085Grad=1.199Conv=NO(5cycles18points)[Iter=3Diff=0.00007]
E=-2460.7183Grad=0.629Conv=NO(6cycles19points)[Iter=1Diff=0.04949]
E=-2460.7183Grad=0.629Conv=NO(6cycles19points)[Iter=2Diff=0.00471]
E=-2460.7183Grad=0.629Conv=NO(6cycles19points)[Iter=3Diff=0.00051]
E=-2460.7183Grad=0.629Conv=NO(6cycles19points)[Iter=4Diff=0.00007]
E=-2460.7004Grad=2.050Conv=NO(6cycles20points)[Iter=1Diff=0.02139]
E=-2460.7004Grad=2.050Conv=NO(6cycles20points)[Iter=2Diff=0.00204]
E=-2460.7004Grad=2.050Conv=NO(6cycles20points)[Iter=3Diff=0.00022]
E=-2460.7004Grad=2.050Conv=NO(6cycles20points)[Iter=4Diff=0.00003]
E=-2460.7251Grad=0.574Conv=NO(7cycles21points)[Iter=1Diff=0.00370]
E=-2460.7251Grad=0.574Conv=NO(7cycles21points)[Iter=2Diff=0.00036]
E=-2460.7251Grad=0.574Conv=NO(7cycles21points)[Iter=3Diff=0.00004]
E=-2460.7219Grad=1.632Conv=NO(7cycles22points)[Iter=1Diff=0.00128]
E=-2460.7219Grad=1.632Conv=NO(7cycles22points)[Iter=2Diff=0.00013]
E=-2460.7219Grad=1.632Conv=NO(7cycles22points)[Iter=3Diff=0.00001]
E=-2460.7280Grad=0.581Conv=NO(8cycles23points)[Iter=1Diff=0.00124]
E=-2460.7280Grad=0.581Conv=NO(8cycles23points)[Iter=2Diff=0.00013]
E=-2460.7280Grad=0.581Conv=NO(8cycles23points)[Iter=3Diff=0.00002]
E=-2460.7332Grad=0.535Conv=NO(8cycles24points)[Iter=1Diff=0.00124]
E=-2460.7332Grad=0.535Conv=NO(8cycles24points)[Iter=2Diff=0.00013]
E=-2460.7332Grad=0.535Conv=NO(8cycles24points)[Iter=3Diff=0.00002]
E=-2460.7356Grad=0.803Conv=NO(8cycles25points)[Iter=1Diff=0.00495]
E=-2460.7356Grad=0.803Conv=NO(8cycles25points)[Iter=2Diff=0.00054]
E=-2460.7356Grad=0.803Conv=NO(8cycles25points)[Iter=3Diff=0.00007]
E=-2460.7336Grad=1.609Conv=NO(8cycles26points)[Iter=1Diff=0.00245]
E=-2460.7336Grad=1.609Conv=NO(8cycles26points)[Iter=2Diff=0.00027]
E=-2460.7336Grad=1.609Conv=NO(8cycles26points)[Iter=3Diff=0.00003]
E=-2460.7361Grad=1.024Conv=NO(9cycles27points)[Iter=1Diff=0.05360]
E=-2460.7361Grad=1.024Conv=NO(9cycles27points)[Iter=2Diff=0.00626]
E=-2460.7361Grad=1.024Conv=NO(9cycles27points)[Iter=3Diff=0.00083]
E=-2460.7361Grad=1.024Conv=NO(9cycles27points)[Iter=4Diff=0.00014]
E=-2460.7361Grad=1.024Conv=NO(9cycles27points)[Iter=5Diff=0.00000]
E=-2460.7668Grad=0.532Conv=NO(9cycles28points)[Iter=1Diff=0.05343]
E=-2460.7668Grad=0.532Conv=NO(9cycles28points)[Iter=2Diff=0.00625]
E=-2460.7668Grad=0.532Conv=NO(9cycles28points)[Iter=3Diff=0.00082]
E=-2460.7668Grad=0.532Conv=NO(9cycles28points)[Iter=4Diff=0.00014]
E=-2460.7668Grad=0.532Conv=NO(9cycles28points)[Iter=5Diff=0.00000]
E=-2460.7737Grad=0.479Conv=NO(9cycles29points)[Iter=1Diff=0.00251]
E=-2460.7737Grad=0.479Conv=NO(9cycles29points)[Iter=2Diff=0.00029]
E=-2460.7737Grad=0.479Conv=NO(9cycles29points)[Iter=3Diff=0.00004]
E=-2460.7742Grad=0.425Conv=NO(10cycles30points)[Iter=1Diff=0.05101]
E=-2460.7742Grad=0.425Conv=NO(10cycles30points)[Iter=2Diff=0.00571]
E=-2460.7742Grad=0.425Conv=NO(10cycles30points)[Iter=3Diff=0.00076]
E=-2460.7742Grad=0.425Conv=NO(10cycles30points)[Iter=4Diff=0.00014]
E=-2460.7742Grad=0.425Conv=NO(10cycles30points)[Iter=5Diff=0.00000]
E=-2460.7158Grad=4.334Conv=NO(10cycles31points)[Iter=1Diff=0.03545]
E=-2460.7158Grad=4.334Conv=NO(10cycles31points)[Iter=2Diff=0.00397]
E=-2460.7158Grad=4.334Conv=NO(10cycles31points)[Iter=3Diff=0.00053]
E=-2460.7158Grad=4.334Conv=NO(10cycles31points)[Iter=4Diff=0.00009]
E=-2460.7769Grad=0.637Conv=NO(11cycles32points)[Iter=1Diff=0.00714]
E=-2460.7769Grad=0.637Conv=NO(11cycles32points)[Iter=2Diff=0.00090]
E=-2460.7769Grad=0.637Conv=NO(11cycles32points)[Iter=3Diff=0.00013]
E=-2460.7769Grad=0.637Conv=NO(11cycles32points)[Iter=4Di