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输入文件如下：
%nprocshared=12
%mem=5GB
%chk=TPESscan1.chk
# scan BVP86/TZVP int=ultrafine scf=qc
Title Card Required
-1 1
C
C 1 B1
C 2 B2 1 A1
O 3 B3 2 A2 1 D1 0
S 4 B4 3 A3 2 D2 0
O 5 B5 4 A4 3 D3 0
O 5 B6 4 A5 6 D4 0
O 5 B7 6 A6 7 D5 0
C 1 B8 2 A7 3 D6 0
F 3 B9 4 A8 5 D7 0
F 3 B10 4 A9 5 D8 0
F 2 B11 3 A10 4 D9 0
F 1 B12 2 A11 3 D10 0
F 1 B13 2 A12 3 D11 0
F 9 B14 1 A13 2 D12 0
F 9 B15 1 A14 2 D13 0
F 9 B16 1 A15 2 D14 0
H 2 B17 3 A16 4 D15 0
B1 1.54601098
B2 1.56551790
B3 1.30677298
B4 1.98378086
B5 1.48769442
B6 1.48846811
B7 1.48761747
B8 1.57490705
B9 1.41950968
B10 1.39534334
B11 1.39448529
B12 1.37323334
B13 1.36439740
B14 1.35776384
B15 1.34635492
B16 1.35856179
B17 1.09932470
A1 116.78764446
A2 108.63682184
A3 123.33609584
A4 100.48493748
A5 102.74618498
A6 117.08134671
A7 113.61877769
A8 113.95254089
A9 115.00579851
A10 109.02509231
A11 109.07161429
A12 113.50826318
A13 110.52220879
A14 112.43176207
A15 109.88688991
A16 106.99733951
D1 13.9674 18 10.0
D2 -166.38976079
D3 84.46603020
D4 -121.44268730
D5 147.74881731
D6 -166.88298206
D7 75.77337052
D8 -44.30208448
D9 71.25342752
D10 75.54359333
D11 -45.27497734
D12 -47.62530288
D13 73.96354296
D14 -166.25225803
D15 -45.88623546
输出文件的后面几行如下：
Minimum is close to point 2 DX= 1.39D-02 DF= -8.93D-08 DXR= 6.51D-02 DFR= 4.25D-03 which will be used.
Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
Restarting incremental Fock formation.
Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
Minimum is close to point 2 DX= -1.22D-02 DF= -8.75D-08 DXR= 6.47D-02 DFR= 4.21D-03 which will be used.
Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
Minimum is close to point 2 DX= 1.19D-03 DF= -7.21D-10 DXR= 5.93D-03 DFR= 3.52D-05 which will be used.
Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
Minimum is close to point 2 DX= 1.67D-02 DF= -1.20D-07 DXR= 7.69D-02 DFR= 5.95D-03 which will be used.
Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
Minimum is close to point 2 DX= -1.42D-02 DF= -1.18D-07 DXR= 7.65D-02 DFR= 5.88D-03 which will be used.
Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
Minimum is close to point 2 DX= -1.18D-03 DF= -6.91D-10 DXR= 5.93D-03 DFR= 3.51D-05 which will be used.
Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
Minimum is close to point 2 DX= 1.39D-02 DF= -8.23D-08 DXR= 6.51D-02 DFR= 4.25D-03 which will be used.
Convergence failure.
Error termination via Lnk1e in /home/whtu/gaussian/g09/l508.exe at Mon Apr 4 13:40:37 2016.
Job cpu time: 1 days 14 hours 11 minutes 59.9 seconds.
File lengths (MBytes): RWF= 157 Int= 0 D2E= 0 Chk= 9 Scr= 2
请问为什么出现这样的错误？该怎么解决？
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发表于 Post on 2016-4-4 19:49:04
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发表于 Post on 2016-4-4 20:31:34