应用Hyperchem程序研究苯酚Word格式文档下载.docx

应用Hyperchem程序研究苯酚Word格式文档下载.docx

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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.

CriterionofRMSgradient=0.0100kcal/（Amol）Maximumcycles=195

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]