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chu5263821

铜虫 (小有名气)

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注册: 2014-08-23
性别: MM
专业: 理论和计算化学

[求助] 求助一个关于势能面扫描的问题已有1人参与

这是我的输入文件：
%chk=z1910scan
%nprocshared=3
#p opt=modredundant B3LYP/6-31G*

opt

0 1
C                -3.27634000 -2.11280000 -1.29418300
C                -1.95153300 -2.30032100 -0.75663800
N                -3.38392400 -2.82849600 -2.38457200
O                -2.16909600 -3.44162000 -2.54654900
N                -1.29681100 -3.10484300 -1.55454100
C                -1.34738800 -1.73796200 0.44424800
C                0.01834800 -1.76446000 0.86264900
N                -2.08786500 -1.05419000 1.28724600
O                -1.27922400 -0.60275400 2.27886300
N                0.08188000 -1.05866800 2.00242800
C                1.22879000 -2.35664300 0.30753200
C                2.47760200 -1.72181500 -0.00877500
N                1.33338500 -3.63055600 0.01655800
O                2.59041100 -3.79998700 -0.46651800
N                3.29629300 -2.61947600 -0.49577500
N                2.75386300 -0.37223100 0.10454800
N                -4.40570300 -1.47178800 -0.78412200
C                3.97582200 0.24774000 0.06704000
C                4.09931000 1.56915500 -0.47156200
C                5.32860400 2.20584200 -0.60607900
C                6.47951600 1.54896500 -0.20940100
C                6.42149800 0.28321100 0.36193300
C                5.19263700 -0.33338200 0.52563800
C                -4.62110200 -0.17081900 -0.42635000
C                -5.84408500 0.20469200 0.22310400
C                -6.09925900 1.51328300 0.61348800
C                -5.15607600 2.49867400 0.36736400
C                -3.96128500 2.20076400 -0.27307200
C                -3.70712900 0.89494700 -0.66469200
O                0.96758500 -0.74508200 2.76705300
N                -2.50378900 0.54211400 -1.37103600
O                -2.01208200 1.63772100 -2.14982300
O                -1.37406900 1.29077100 -0.87719600
N                7.78088700 2.21199800 -0.36825800
O                8.77532300 1.58768200 -0.00694100
O                7.78103500 3.34135300 -0.85195200
N                5.21836100 -1.56867000 1.33505100
O                4.26419200 -1.76357200 2.08293100
O                6.21690700 -2.27313200 1.24990300
N                2.93953400 2.34140500 -0.93963200
O                3.14949900 3.37406200 -1.55959400
O                1.79702500 1.92655100 -0.67534700
N                -6.91161300 -0.75847200 0.51973400
O                -7.83808100 -0.38971500 1.22822200
O                -6.84135800 -1.90090300 0.03350300
N                -5.43273000 3.87960700 0.78127100
O                -4.56596400 4.71963000 0.54857300
O                -6.50967000 4.09898100 1.33117200
H                1.98146500 0.27096200 -0.07925500
H                -5.25211000 -2.04209700 -0.73174100
H                5.37842200 3.19853000 -1.03302200
H                7.32135300 -0.21036300 0.70631600
H                -7.03048700 1.75456300 1.10816600
H                -3.23805700 2.97995600 -0.47663400

9 10 s 80 0.05
输出文件中最后出错了：
Old curvilinear step not converged, using linear step
OIter  1 Iteration    1 Try  1 RMS(Cart)=  0.00083365 RMS(Int)=  0.00014505
OIter  1 Iteration    2 Try  1 RMS(Cart)=  0.00007305 RMS(Int)=  0.00014773
OIter  1 Iteration    3 Try  1 RMS(Cart)=  0.00006627 RMS(Int)=  0.00015895
OIter  1 Iteration    4 Try  1 RMS(Cart)=  0.00007503 RMS(Int)=  0.00017962
Old curvilinear step not converged, using linear step
Error imposing constraints
Error termination via Lnk1e in d:\G09W\l103.exe at Sat Jan 24 17:19:40 2015.
Job cpu time:  3 days  4 hours  2 minutes 22.0 seconds.
File lengths (MBytes):  RWF= 400 Int=    0 D2E=    0 Chk=    97 Scr=    1
求大神们指导下：是不是输入文件有什么问题，谢谢，我是初学者，请求帮助！

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