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FDchem638l

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 16.8
帖子: 27
在线: 13.6小时
虫号: 2022981
注册: 2012-09-23
专业: 理论和计算化学

[交流] 高斯报错，新手求指导已有2人参与

Sample Text
第一次发帖，新手也没有金币，只求各位能指导目前遇到的困难：
以前这个结构在同样DFT下用SDD和M062X都得到了过渡态，但是现在换混合基组就没办法得到过渡态了。不是跑错结构就是不收敛。差不多修改了20次。。。现在求各位达人帮助：以下是输入文件：
%chk=ts3.chk
%mem=4000MB
%nprocshared=4

# opt=(ts, calcfc, maxcyc=400, noeigentest, maxstep=10)
# freq scf=xqc
# rb3lyp/genecp

0 1
C                -0.73087000 0.63445300 2.23514300
C                -2.38762600 -1.25151100 1.53072300
C                -1.28913500 -0.10252300 1.00528500
O                -0.36748100 -0.76323400 0.30320200
C                -2.94187800 -1.87313900 0.31844500
C                -3.78663400 -1.12091000 -0.49901900
C                -2.35168000 -3.16339800 -0.14617000
C                -3.13033600 1.01714200 -2.14433800
C                -2.39604900 0.19085200 -1.11654300
N                -1.96958300 0.78258400 0.03367900
O                -2.87984800 1.70774300 0.56808800
C                -2.35123300 3.04005100 0.43535200
Sn                1.48131500 -0.05541300 -0.07626700
Cl                2.11865500 -1.02773100 2.03719400
Cl                1.19366600 -1.43331600 -2.04793500
Cl                0.76795900 2.25804400 -0.20708000
Cl                3.78254900 0.50159600 -0.67668400
H                -0.02638200 -0.08650600 2.66206100
H                -0.12842000 1.48664300 1.88967800
H                -1.73581000 -1.96516300 2.04430900
H                -4.18034400 -1.58212900 -1.40195100
H                -4.42256400 -0.35721100 -0.05969600
H                -2.46057000 -3.92804400 0.63264900
H                -1.27304500 -3.01822300 -0.29572300
H                -2.80502800 -3.52821700 -1.07071400
H                -2.41896200 1.72442500 -2.58689200
H                -3.50361200 0.37791800 -2.94630900
H                -3.96162400 1.57409800 -1.71055300
H                -1.63064700 -0.47557600 -1.50590300
H                -3.10272100 3.68468300 0.89517800
H                -2.22659500 3.29899800 -0.62028100
H                -1.39228100 3.13476900 0.94890700
H                -1.42281600 0.93821800 2.99152700
H                -3.08406000 -0.84437000 2.23427000

C O N Cl H 0
6-31+G(d,p)
****
Sn 0
SDD
****
下面是报错信息
Linear equations converged to 1.416D-10 1.416D-09 after 16 iterations.
Search did not lower the energy significantly.
No lower point found -- try reversing direction.
Search did not lower the energy significantly.
No lower point found -- switch to scaled steepest descent.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.000 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.025 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.050 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.075 failed.
Search did not lower the energy significantly.
No lower point found -- switch to steepest descent.
Search did not lower the energy significantly.
Search did not lower the energy significantly.
Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in /home/sgl/g09/l508.exe at Sun Sep 23 08:18:07 2012.
Job cpu time:  1 days  3 hours 36 minutes 33.8 seconds.
File lengths (MBytes):  RWF= 734 Int=    0 D2E=    0 Chk=    12 Scr=    1

还望各位不吝赐教。谢谢！

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