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yu947937636

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 7.9
帖子: 32
在线: 67.4小时
虫号: 2320441
注册: 2013-03-05
专业: 理论和计算化学

[求助] 结构优化时出现New curvilinear step not converged请大侠指教

结构优化时出现收敛错误
Iteration 94 RMS(Cart)=  0.00000228 RMS(Int)=  0.00082565
Iteration 95 RMS(Cart)=  0.00000219 RMS(Int)=  0.00082603
Iteration 96 RMS(Cart)=  0.00000210 RMS(Int)=  0.00082639
Iteration 97 RMS(Cart)=  0.00000201 RMS(Int)=  0.00082673
Iteration 98 RMS(Cart)=  0.00000192 RMS(Int)=  0.00082706
Iteration 99 RMS(Cart)=  0.00000184 RMS(Int)=  0.00082737
Iteration100 RMS(Cart)=  0.00000177 RMS(Int)=  0.00082768
New curvilinear step not converged.
Error imposing constraints
Error termination via Lnk1e in /home/g09/l103.exe at Tue Jun  2 13:10:11 2009.
Job cpu time:    0 days  7 hours 17 minutes 59.9 seconds.
File lengths (MBytes):  RWF= 114 Int=    0 D2E=    0 Chk=    14 Scr=    1

输入文件：

%mem=200MB
%nprocshared=24
%chk=au-d2hf253-cys1.chk
%rwf=au-d2hf253-cys1.rwf
#p opt=modredundant freq b3lyp/gen pseudo=read scfcyc=700

au-d2hf253-cys1

1 1
C                -2.06135800 0.00000900 -0.00021600
C                -4.21573200 0.67855400 -0.00040300
C                -4.21567600 -0.67871400 -0.00051100
H                -5.03113000 1.38464300 -0.00099000
H                -5.03101700 -1.38486900 -0.00076500
N                -2.88968200 -1.07714000 -0.00045800
N                -2.88977000 1.07708900 -0.00030900
C                2.06135500 -0.00000700 0.00012900
C                4.21569200 -0.67867300 0.00029800
C                4.21571200 0.67859400 0.00041400
H                5.03104800 -1.38481100 0.00035300
H                5.03109700 1.38469800 0.00102400
N                2.88974300 1.07710100 0.00038200
N                2.88970700 -1.07713000 0.00016900
C                -2.47334700 2.47828700 -0.00070700
H                -1.89420640 2.67083125 -0.90227402
H                -3.35130125 3.12851217 0.01006534
H                -1.85519321 2.68424496 0.87633694
C                -2.47312800 -2.47829600 0.00301100
H                -1.86263576 -2.66393287 -0.87911513
H                -1.88663900 -2.69186368 0.89982161
H                -3.35112045 -3.12795574 -0.02281139
C                2.47330900 2.47829400 0.00099700
H                1.38538900 2.51988600 0.00140300
H                2.85408000 2.98043500 0.89351800
H                2.85345900 2.98102100 -0.89146000
C                2.47318700 -2.47829900 -0.00254700
H                1.38540500 -2.51990500 0.01486400
H                2.83936000 -2.97535400 -0.90402900
H                2.86775900 -2.98608000 0.88068700
Au             -0.00000200 0.00003100 -0.00004300
N                -1.76321483 -1.67662148 2.29912497
H                -2.37909520 -2.33402095 2.77218440
C                -1.00614656 -0.92776969 3.29726528
H                -1.25828971 -1.29895017 4.29555425
C                0.52432133 -1.01445861 3.09271929
C                -1.45239049 0.52752050 3.18619449
H                1.00493237 -0.98210754 4.07456251
H                0.76401229 -1.96389520 2.60597971
S                1.16338511 0.38935191 2.06740282
O                -1.54648335 1.12077851 2.13378311
H                2.45907169 0.58474755 1.75201572
H                -2.33393806 -1.05062378 1.73814545
O                -1.70605904 1.08781718 4.38346836
H                -1.92690114 2.02016349 4.21413415

D 31 8 13 10 F
D 31 1 6 3 F
D 3 2 10 9 F
D 31 8 14 9 F
D 31 1 7 2 F

au 0
lanl2DZ
****
c h n s o 0
6-31g**
****

au 0
lanl2DZ

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