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sophy_06

金虫 (小有名气)

应助: 0 (幼儿园)
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虫号: 979345

[交流] 【求助】镧系金属六配位化合物的优化报错

优化镧系金属Tb六配位化合物，用opt b3lyp/gen pseudo=read scf=xqc，Tb用mwb28,配合物用3-21g,优化不收敛，附上报错信息，请大家帮忙看一下！纠结了很久...
LinEq1:  Iter= 44 NonCon=    1 RMS=1.17D-10 Max=5.20D-09
LinEq1:  Iter= 45 NonCon=    1 RMS=7.61D-11 Max=4.28D-09
LinEq1:  Iter= 46 NonCon=    1 RMS=6.94D-11 Max=4.96D-09
LinEq1:  Iter= 47 NonCon=    0 RMS=3.40D-11 Max=1.47D-09
Linear equations converged to 1.741D-10 1.741D-09 after 47 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 /g09/l508.exe at Thu Dec 23 14:49:50 2010.

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