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专业: 燃烧学

[求助] g09计算终止，没有错误信息

输入文件
%chk=a1-a1c4h4-ts.chk
#p opt=(calcfc,qst3) b3lyp/6-31g geom=connectivity

Title Card Required

0 2
C                0.01656651 0.04290826 0.08401979
C                0.01656651 0.04290826 1.47709097
C                1.22383157 0.04290826 2.17622435
C                2.42849946 0.04291522 1.46647999
C                2.42805060 0.04292210 0.07568850
C                1.21890063 0.04291716 -0.64783986
H                -0.92771384 0.04290826 -0.45469580
H                -0.92639258 0.04290948 2.01621411
H                1.22892210 0.04290826 3.26212097
H                3.37351197 0.04292096 2.00227970
H                3.37575353 0.04293493 -0.45363303
C                0.92487893 -0.71861688 -2.13901964
C                1.07576065 -0.09209440 -3.15669511
C                1.25808236 0.68687859 -4.33297213
C                1.26080478 0.19376462 -5.57570424
H                0.79065212 -1.28147534 -1.24819926
H                1.40271940 1.75331463 -4.17769304
H                1.11968819 -0.86324328 -5.76746686
H                1.40530955 0.84312533 -6.43051478

1 6 1.5 2 1.5 7 1.0
2 3 1.5 8 1.0
3 4 1.5 9 1.0
4 5 1.5 10 1.0
5 6 1.5 11 1.0
6
7
8
9
10
11
12 13 3.0 16 1.0
13 14 1.5
14 15 2.0 17 1.0
15 19 1.0 18 1.0
16
17
18
19

Title Card Required

0 2
C                0.00000000 0.00000000 0.00000000
C                0.00000000 0.00000000 1.39079157
C                1.20489689 0.00000000 2.10014710
C                2.41193625 -0.00002101 1.40062413
C                2.41148666 -0.00002082 0.00755302
C                1.20891642 -0.00000859 -0.72391855
H                -0.94787371 0.00000674 -0.52901565
H                -0.94483953 0.00000672 1.92689623
H                1.20015682 -0.00000000 3.18604531
H                3.35506928 -0.00003880 1.93944291
H                3.35559310 -0.00003028 -0.53146729
C                1.27286234 -0.00000904 -2.18671397
C                0.24264236 0.00003482 -3.05953818
C                0.41243325 0.00002997 -4.49994437
C                -0.59682358 0.00009248 -5.38511045
H                2.28158571 -0.00004387 -2.60034461
H                1.43951672 -0.00002957 -4.86497820
H                -1.63492752 0.00015238 -5.06293992
H                -0.41720338 0.00008573 -6.45487481

1 6 1.5 2 1.5 7 1.0
2 3 1.5 8 1.0
3 4 1.5 9 1.0
4 5 1.5 10 1.0
5 6 1.5 11 1.0
6 12 1.0
7
8
9
10
11
12 13 2.0 16 1.0
13 14 1.0
14 15 2.0 17 1.0
15 19 1.0 18 1.0
16
17
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19

Title Card Required

0 2
C                1.34663612 0.22819207 -0.68851449
C                2.61623912 0.26800007 -1.26050249
C                3.22203312 1.49475107 -1.53321949
C                2.54388812 2.67864507 -1.22748149
C                1.27637812 2.63845307 -0.65642749
C                0.64839812 1.40912207 -0.37372149
H                0.88020812 -0.73109693 -0.47853949
H                3.13208712 -0.65916793 -1.49306749
H                4.21155412 1.53086907 -1.97902349
H                3.00764312 3.63858207 -1.43624449
H                0.76934612 3.57064407 -0.42781849
C                -0.86318188 1.43012707 0.40389351
C                -1.64159588 1.42804207 -0.51535949
C                -2.52466688 1.42314907 -1.63063149
C                -3.85763588 1.47716507 -1.54215949
H                -0.18618088 1.43267207 1.22245951
H                -2.05271088 1.37122207 -2.60883249
H                -4.36145888 1.52961207 -0.58436749
H                -4.47405988 1.46987007 -2.43278749

1 2 1.5 6 1.5 7 1.0
2 3 1.5 8 1.0
3 4 1.5 9 1.0
4 5 1.5 10 1.0
5 6 1.5 11 1.0
6 12 1.5
7
8
9
10
11
12 13 2.0 16 1.0
13 14 1.0
14 15 2.0 17 1.0
15 18 1.0 19 1.0
16
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18
19
输出文件
The electronic state of the initial guess is 2-A.
Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000
Leave Link  401 at Fri Oct 28 21:29:42 2011, MaxMem= 33554432 cpu:    1.4
(Enter /home/pangbin/g09/l502.exe)
UHF open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
   160508 words used for storage of precomputed grid.
IEnd=    215136 IEndB=    215136 NGot= 33554432 MDV= 33367709
LenX= 33367709 LenY= 33355604
Fock matrices will be formed incrementally for  20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.

Cycle 1  Pass 0  IDiag  1:
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    0 IOpCl=  1
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          0 NGrid=          0.
Symmetry not used in FoFCou.
E= -385.948759641899
DIIS: error= 4.99D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -385.948759641899    IErMin= 1 ErrMin= 4.99D-02
ErrMax= 4.99D-02 EMaxC= 1.00D-01 BMatC= 7.43D-01 BMatP= 7.43D-01
IDIUse=3 WtCom= 5.01D-01 WtEn= 4.99D-01
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Gap=    0.128 Goal= None Shift= 0.000
Gap=    0.201 Goal= None Shift= 0.000
GapD= 0.128 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.00D-02 MaxDP=1.46D-01             OVMax= 1.42D-01

Cycle 2  Pass 0  IDiag  1:
RMSU=  3.80D-03 CP:  9.76D-01
E= -386.065570041088    Delta-E=    -0.116810399189 Rises=F Damp=T
DIIS: error= 5.05D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -386.065570041088    IErMin= 2 ErrMin= 5.05D-03
ErrMax= 5.05D-03 EMaxC= 1.00D-01 BMatC= 2.53D-02 BMatP= 7.43D-01
IDIUse=3 WtCom= 9.49D-01 WtEn= 5.05D-02
Coeff-Com: -0.374D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:    -0.355D-01 0.104D+01
Gap=    0.107 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=3.14D-03 MaxDP=7.47D-02 DE=-1.17D-01 OVMax= 1.10D-01

Cycle 3  Pass 0  IDiag  1:
RMSU=  2.32D-03 CP:  9.60D-01  9.97D-01
E= -386.174125931884    Delta-E=    -0.108555890796 Rises=F Damp=F
DIIS: error= 1.02D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -386.174125931884    IErMin= 2 ErrMin= 5.05D-03
ErrMax= 1.02D-02 EMaxC= 1.00D-01 BMatC= 2.89D-02 BMatP= 2.53D-02
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff:    0.000D+00 0.000D+00 0.100D+01
Gap=    0.132 Goal= None Shift= 0.000
Gap=    0.219 Goal= None Shift= 0.000
RMSDP=3.26D-03 MaxDP=5.22D-02 DE=-1.09D-01 OVMax= 1.10D-01

Cycle 4  Pass 0  IDiag  1:
RMSU=  2.15D-03 CP:  9.65D-01  1.03D+00  4.17D-01
E= -386.143630732091    Delta-E=       0.030495199793 Rises=F Damp=F
DIIS: error= 2.12D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -386.174125931884    IErMin= 2 ErrMin= 5.05D-03
ErrMax= 2.12D-02 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 2.53D-02
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.766D+00 0.234D+00
Coeff:    0.000D+00 0.000D+00 0.766D+00 0.234D+00
Gap=    0.119 Goal= None Shift= 0.000
Gap=    0.208 Goal= None Shift= 0.000
RMSDP=1.64D-03 MaxDP=2.67D-02 DE= 3.05D-02 OVMax= 5.91D-02

Cycle 5  Pass 0  IDiag  1:
RMSU=  2.30D-04 CP:  9.63D-01  1.01D+00  6.99D-01  5.00D-01
E= -386.180292294281    Delta-E=    -0.036661562190 Rises=F Damp=F
DIIS: error= 5.71D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -386.180292294281    IErMin= 2 ErrMin= 5.05D-03
ErrMax= 5.71D-03 EMaxC= 1.00D-01 BMatC= 8.77D-03 BMatP= 2.53D-02
IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-02
Coeff-Com:  0.223D-02-0.711D-02 0.262D+00-0.887D-01 0.831D+00
Coeff-En: 0.000D+00 0.000D+00 0.276D+00 0.000D+00 0.724D+00
Coeff:    0.211D-02-0.670D-02 0.263D+00-0.836D-01 0.825D+00
Gap=    0.115 Goal= None Shift= 0.000
Gap=    0.212 Goal= None Shift= 0.000
RMSDP=5.97D-04 MaxDP=9.41D-03 DE=-3.67D-02 OVMax= 2.28D-02

Cycle 6  Pass 0  IDiag  1:
RMSU=  8.07D-05 CP:  9.62D-01  1.01D+00  8.01D-01  3.19D-01  1.06D+00

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