应用Hyperchem程序研究苯酚.docx
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应用Hyperchem程序研究苯酚.docx
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应用Hyperchem程序研究苯酚
应用Hyperchem程序研究苯酚
1.优化分子模型
1绘制苯酚分子
2测量模型分子键长、键角、二面角等分子结构的几何信息:
Bonddistancefromatom7toatom8is0.96
Bonddistancefromatom5toatom7is1.36
Bonddistancefromatom5toatom6is1.33998
Angleofatoms8-7-5is109.471°
Angleofatoms4-5-6is120°
3指定计算结果输出文件:
File---StartLog…
(4)用半经验方法CNDO优化苯酚的分子构型
(5)测量键长、键角和二面角等结构参数
Bonddistancefromatom7toatom8is1.03236
Bonddistancefromatom5toatom7is1.3688
Bonddistancefromatom5toatom6is1.39161
Angleofatoms8-7-5is108.321°
Angleofatoms5-6-4is119.949°
(6)对给定分子体系优化构型后,可对优化后的构型再进行单点计算。
(7)打开计算结果的输出文件
HyperChemlogstart--MonDec1914:
42:
062011.
Geometryoptimization,SemiEmpirical,molecule=(untitled).
CNDO
PolakRibiereoptimizer
Convergencelimit=0.0001000Iterationlimit=50
Accelerateconvergence=YES
Optimizationalgorithm=Polak-Ribiere
CriterionofRMSgradient=0.0100kcal/(Amol)Maximumcycles=180
ERRORmessagereceivedfromnode=0:
Cappingatom13withatomicnumber1:
theSlaterexponentofsorbitalislessthanorequaltozero.Pleasecheckyourparameterfilecindo.abp,ordeselectallatomstodoacalculationonthewholesystem.
Geometryoptimization,SemiEmpirical,molecule=(untitled).
CNDO
PolakRibiereoptimizer
Convergencelimit=0.0001000Iterationlimit=50
Accelerateconvergence=YES
Optimizationalgorithm=Polak-Ribiere
CriterionofRMSgradient=0.0100kcal/(Amol)Maximumcycles=195
ERRORmessagereceivedfromnode=0:
Cappingatom13withatomicnumber1:
theSlaterexponentofsorbitalislessthanorequaltozero.Pleasecheckyourparameterfilecindo.abp,ordeselectallatomstodoacalculationonthewholesystem.
Geometryoptimization,SemiEmpirical,molecule=(untitled).
CNDO
PolakRibiereoptimizer
Convergencelimit=0.0001000Iterationlimit=50
Accelerateconvergence=YES
Optimizationalgorithm=Polak-Ribiere
CriterionofRMSgradient=0.0100kcal/(Amol)Maximumcycles=180
RHFCalculation:
Singletstatecalculation
Numberofelectrons=36
NumberofDoubleOccupiedLevels=18
ChargeontheSystem=0
TotalOrbitals=34
StartingCNDOcalculationwith34orbitals
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=1Diff=18940.55473]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=2Diff=11.86458]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=3Diff=1.57858]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=4Diff=0.28052]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=5Diff=0.07930]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=6Diff=0.00421]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=7Diff=0.00071]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=8Diff=0.00007]
E=-4154.1353Grad=87.512Conv=NO(0cycles1points)[Iter=1Diff=26.13823]
E=-4154.1353Grad=87.512Conv=NO(0cycles1points)[Iter=2Diff=4.92702]
E=-4154.1353Grad=87.512Conv=NO(0cycles1points)[Iter=3Diff=1.25760]
E=-4154.1353Grad=87.512Conv=NO(0cycles1points)[Iter=4Diff=0.51176]
E=-4154.1353Grad=87.512Conv=NO(0cycles1points)[Iter=5Diff=0.02677]
E=-4154.1353Grad=87.512Conv=NO(0cycles1points)[Iter=6Diff=0.00309]
E=-4154.1353Grad=87.512Conv=NO(0cycles1points)[Iter=7Diff=0.00038]
E=-4154.1353Grad=87.512Conv=NO(0cycles1points)[Iter=8Diff=0.00009]
E=-4180.6792Grad=32.882Conv=NO(0cycles2points)[Iter=1Diff=1.91387]
E=-4180.6792Grad=32.882Conv=NO(0cycles2points)[Iter=2Diff=0.36370]
E=-4180.6792Grad=32.882Conv=NO(0cycles2points)[Iter=3Diff=0.09343]
E=-4180.6792Grad=32.882Conv=NO(0cycles2points)[Iter=4Diff=0.03799]
E=-4180.6792Grad=32.882Conv=NO(0cycles2points)[Iter=5Diff=0.00248]
E=-4180.6792Grad=32.882Conv=NO(0cycles2points)[Iter=6Diff=0.00025]
E=-4180.6792Grad=32.882Conv=NO(0cycles2points)[Iter=7Diff=0.00003]
E=-4184.4497Grad=12.199Conv=NO(1cycles3points)[Iter=1Diff=0.52174]
E=-4184.4497Grad=12.199Conv=NO(1cycles3points)[Iter=2Diff=0.07523]
E=-4184.4497Grad=12.199Conv=NO(1cycles3points)[Iter=3Diff=0.01696]
E=-4184.4497Grad=12.199Conv=NO(1cycles3points)[Iter=4Diff=0.00652]
E=-4184.4497Grad=12.199Conv=NO(1cycles3points)[Iter=5Diff=0.00050]
E=-4184.4497Grad=12.199Conv=NO(1cycles3points)[Iter=6Diff=0.00005]
E=-4184.8745Grad=9.141Conv=NO(1cycles4points)[Iter=1Diff=0.05368]
E=-4184.8745Grad=9.141Conv=NO(1cycles4points)[Iter=2Diff=0.00773]
E=-4184.8745Grad=9.141Conv=NO(1cycles4points)[Iter=3Diff=0.00174]
E=-4184.8745Grad=9.141Conv=NO(1cycles4points)[Iter=4Diff=0.00069]
E=-4184.8745Grad=9.141Conv=NO(1cycles4points)[Iter=5Diff=0.00004]
E=-4184.9971Grad=4.948Conv=NO(2cycles5points)[Iter=1Diff=0.02036]
E=-4184.9971Grad=4.948Conv=NO(2cycles5points)[Iter=2Diff=0.00224]
E=-4184.9971Grad=4.948Conv=NO(2cycles5points)[Iter=3Diff=0.00041]
E=-4184.9971Grad=4.948Conv=NO(2cycles5points)[Iter=4Diff=0.00014]
E=-4184.9971Grad=4.948Conv=NO(2cycles5points)[Iter=5Diff=0.00001]
E=-4185.1587Grad=3.270Conv=NO(2cycles6points)[Iter=1Diff=0.02029]
E=-4185.1587Grad=3.270Conv=NO(2cycles6points)[Iter=2Diff=0.00224]
E=-4185.1587Grad=3.270Conv=NO(2cycles6points)[Iter=3Diff=0.00041]
E=-4185.1587Grad=3.270Conv=NO(2cycles6points)[Iter=4Diff=0.00014]
E=-4185.1587Grad=3.270Conv=NO(2cycles6points)[Iter=5Diff=0.00001]
E=-4185.1455Grad=6.069Conv=NO(2cycles7points)[Iter=1Diff=0.00667]
E=-4185.1455Grad=6.069Conv=NO(2cycles7points)[Iter=2Diff=0.00074]
E=-4185.1455Grad=6.069Conv=NO(2cycles7points)[Iter=3Diff=0.00013]
E=-4185.1455Grad=6.069Conv=NO(2cycles7points)[Iter=4Diff=0.00004]
E=-4185.1743Grad=4.112Conv=NO(3cycles8points)[Iter=1Diff=0.04313]
E=-4185.1743Grad=4.112Conv=NO(3cycles8points)[Iter=2Diff=0.00656]
E=-4185.1743Grad=4.112Conv=NO(3cycles8points)[Iter=3Diff=0.00145]
E=-4185.1743Grad=4.112Conv=NO(3cycles8points)[Iter=4Diff=0.00056]
E=-4185.1743Grad=4.112Conv=NO(3cycles8points)[Iter=5Diff=0.00002]
E=-4185.3525Grad=2.216Conv=NO(3cycles9points)[Iter=1Diff=0.04294]
E=-4185.3525Grad=2.216Conv=NO(3cycles9points)[Iter=2Diff=0.00654]
E=-4185.3525Grad=2.216Conv=NO(3cycles9points)[Iter=3Diff=0.00145]
E=-4185.3525Grad=2.216Conv=NO(3cycles9points)[Iter=4Diff=0.00056]
E=-4185.3525Grad=2.216Conv=NO(3cycles9points)[Iter=5Diff=0.00002]
E=-4185.3354Grad=3.943Conv=NO(3cycles10points)[Iter=1Diff=0.01487]
E=-4185.3354Grad=3.943Conv=NO(3cycles10points)[Iter=2Diff=0.00226]
E=-4185.3354Grad=3.943Conv=NO(3cycles10points)[Iter=3Diff=0.00050]
E=-4185.3354Grad=3.943Conv=NO(3cycles10points)[Iter=4Diff=0.00019]
E=-4185.3354Grad=3.943Conv=NO(3cycles10points)[Iter=5Diff=0.00001]
E=-4185.3691Grad=2.566Conv=NO(4cycles11points)[Iter=1Diff=0.08842]
E=-4185.3691Grad=2.566Conv=NO(4cycles11points)[Iter=2Diff=0.01299]
E=-4185.3691Grad=2.566Conv=NO(4cycles11points)[Iter=3Diff=0.00285]
E=-4185.3691Grad=2.566Conv=NO(4cycles11points)[Iter=4Diff=0.00105]
E=-4185.3691Grad=2.566Conv=NO(4cycles11points)[Iter=5Diff=0.00007]
E=-4185.3843Grad=5.876Conv=NO(4cycles12points)[Iter=1Diff=0.01901]
E=-4185.3843Grad=5.876Conv=NO(4cycles12points)[Iter=2Diff=0.00278]
E=-4185.3843Grad=5.876Conv=NO(4cycles12points)[Iter=3Diff=0.00061]
E=-4185.3843Grad=5.876Conv=NO(4cycles12points)[Iter=4Diff=0.00023]
E=-4185.3843Grad=5.876Conv=NO(4cycles12points)[Iter=5Diff=0.00001]
E=-4185.4287Grad=2.949Conv=NO(5cycles13points)[Iter=1Diff=0.03875]
E=-4185.4287Grad=2.949Conv=NO(5cycles13points)[Iter=2Diff=0.00523]
E=-4185.4287Grad=2.949Conv=NO(5cycles13points)[Iter=3Diff=0.00098]
E=-4185.4287Grad=2.949Conv=NO(5cycles13points)[Iter=4Diff=0.00031]
E=-4185.4287Grad=2.949Conv=NO(5cycles13points)[Iter=5Diff=0.00002]
E=-4185.5649Grad=3.125Conv=NO(5cycles14points)[Iter=1Diff=0.03882]
E=-4185.5649Grad=3.125Conv=NO(5cycles14points)[Iter=2Diff=0.00524]
E=-4185.5649Grad=3.125Conv=NO(5cycles14points)[Iter=3Diff=0.00098]
E=-4185.5649Grad=3.125Conv=NO(5cycles14points)[Iter=4Diff=0.00031]
E=-4185.5649Grad=3.125Conv=NO(5cycles14points)[Iter=5Diff=0.00002]
E=-4185.5493Grad=6.117Conv=NO(5cycles15points)[Iter=1Diff=0.01410]
E=-4185.5493Grad=6.117Conv=NO(5cycles15points)[Iter=2Diff=0.00190]
E=-4185.5493Grad=6.117Conv=NO(5cycles15points)[Iter=3Diff=0.00036]
E=-4185.5493Grad=6.117Conv=NO(5cycles15points)[Iter=4Diff=0.00011]
E=-4185.5493Grad=6.117Conv=NO(5cycles15points)[Iter=5Diff=0.00001]
E=-4185.5767Grad=4.192Conv=NO(6cycles16points)[Iter=1Diff=0.54664]
E=-4185.5767Grad=4.192Conv=NO(6cycles16points)[Iter=2Diff=0.07449]
E=-4185.5767Grad=4.192Conv=NO(6cycles16points)[Iter=3Diff=0.01419]
E=-4185.5767Grad=4.192Conv=NO(6cycles16points)[Iter=4Diff=0.00442]
E=-4185.5767Grad=4.192Conv=NO(6cycles16points)[Iter=5Diff=0.00025]
E=-4185.5767Grad=4.192Conv=NO(6cycles16points)[Iter=6Diff=0.00004]
E=-4185.5522Grad=5.975Conv=NO(6cycles17points)[Iter=1Diff=0.14809]
E=-4185.5522Grad=5.975Conv=NO(6cycles17points)[Iter=2Diff=0.02018]
E=-4185.5522Grad=5.975Conv=NO(6cycles17points)[Iter=3Diff=0.00384]
E=-4185.5522Grad=5.975Conv=NO(6cycles17points)[Iter=4Diff=0.00121]
E=-4185.5522Grad=5.975Conv=NO(6cycles17points)[Iter=5Diff=0.00007]
E=-4185.7119Grad=1.764Conv=NO(7cycles18points)[Iter=1Diff=0.05252]
E=-4185.7119Grad=1.764Conv=NO(7cycles18points)[Iter=2Diff=0.00444]
E=-4185.7119Grad=1.764Conv=NO(7cycles18points)[Iter=3Diff=0.00053]
E=-4185.7119Grad=1.764Conv=NO(7cycles18points)[Iter=4Diff=0.00011]
E=-4185.7119Grad=1.764Conv=NO(7cycles18points)[Iter=5Diff=0.00001]
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