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xiemin8761

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[求助] 计算IRC出现问题: This type of calculation cannot be archived

输入文件是“irc=(maxpoints=200,calcfc) M062X/6-31+g(d)”
输出文件：
Cartesian Forces:  Max    0.032154525 RMS    0.008875415
This type of calculation cannot be archived.
OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN.
                                 -- ARISTOTLE
Job cpu time:  0 days  1 hours 41 minutes 28.2 seconds.
File lengths (MBytes):  RWF= 201 Int=    0 D2E=    0 Chk=    8 Scr=    1
Normal termination of Gaussian 09 at Fri Oct 26 11:22:25 2012.

用GV打开输出文件显示：unresolvable inconsistency between charge and multiplicity and orbital occupacies. Orbital data will be igored

结果只的出三个点，这是什么错误啊？什么原因呢？为啥最后还能Normal termination ？请大神指点。谢谢！

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1楼2012-10-29 08:30:32

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xiemin8761

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xiemin8761: 回帖置顶 2012-11-03 12:18:21

引用回帖:

9楼: Originally posted by zdgclf at 2012-11-02 16:25:01
把你的gif文件copy一下！应该是输入文件的原因！

%mem=1GB
%nprocshared=4
# irc=(maxpoints=200,calcfc) M062X/6-31+g(d)

Vertical TMA2c IRC with gaussian

1 2
N  1.665512  -0.000003 -0.068149
C  1.495668  1.191361  0.744832
C  1.495340  -1.191079 0.745185
H  2.260349  1.263371  1.543352
H  1.572572  2.085002  0.115878
H  0.503555  1.170021  1.205781
N  -1.665494 -0.000001 0.068128
C  -1.495624 -1.191283 -0.744969
H  -1.572402 -2.084983 -0.116082
H  -2.260362 -1.263282 -1.543435
H  -0.503555 -1.169828 -1.206011
C  -1.495470 1.191160  -0.745112
H  -1.572100 2.084944  -0.116327
H  -0.503412 1.169502  -1.206166
H  -2.260221 1.263191  -1.543563
H  1.572004  -2.084927 0.116495
H  2.260004  -1.263065 1.543723
H  0.503227  -1.169324 1.206113
C  -2.960411 0.000119  0.723457
H  -3.797787 0.000125  -0.002087
H  -3.055344 -0.887519 1.356988
H  -3.055236 0.887846  1.356877
C  2.960481  -0.000277 -0.723377
H  3.055553  0.887321  -1.356943
H  3.797799  -0.000330 0.002235
H  3.055270  -0.888045 -1.356748