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[交流] 【求助】过渡态计算问题

下面是我计算过渡态时出现的问题,计算出错,一点确定,计算就中断了,我要怎样做才能让计算进行下去,请高手指教
*********************************************
Gaussian 03:  x86-Win32-G03RevB.03 4-May-2003
               08-Dec-2008
*********************************************
%chk=Ybenzentransitionfanyingwu.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route:  MaxDisk=2000MB
--------------------------------------------
# hf/3-21g opt=(qst2 calcfc) maxdisk=15000mb
--------------------------------------------
1/5=1,10=4,18=20,27=202,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,10=90,11=11,27=1966080000/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,7=6/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/5=1,10=4,18=20,27=202/3(1);
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/5=1,18=20,27=202/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------
fanyingwu
---------
Symbolic Z-matrix:
Charge =  2 Multiplicity = 1
O                   -1.6322 -1.8166 0.1923
C                   0.9392 -2.2861 0.1804
C                   1.6242 -4.5808 0.2028
C                   1.4365 -0.965    0.166
O                   0.6996 0.3419 0.1615
O                   2.9321 -0.8502 0.1499
C                   3.5198 0.3761 0.1353
H                   2.4127 -5.3189 0.2073
Y                   -1.6322 0.5258 0.1923
O                   -1.9121 2.3025 -1.319
O                   -3.6642 1.0367 -0.8718
N                   -3.2317 2.1089 -1.5891
O                   -4.056    2.9253 -2.5079
O                   -1.8808 0.9891 2.4826
H                   -1.8968 2.0287 2.6295
H                   -2.7806 0.5729 2.8281
C                   4.9157 0.4832 0.1202
C                   5.5206 1.7457 0.1052
C                   4.7298 2.9009 0.1052
C                   2.729    1.5314 0.1353
C                   3.334    2.7938 0.1203
C                   1.9304 -3.2784 0.1869
C                   0.2901 -4.9889 0.2134
C                   -0.6888 -4.0782 0.2079
C                   -0.4163 -2.7033 0.1923
H                   -1.7162 -4.4108 0.2156
H                   0.0485 -6.0414 0.2254
H                   5.5256 -0.4079 0.1202
H                   6.5975 1.8283 0.0936
H                   5.1966 3.8748 0.0936
H                   1.6522 1.4487 0.1469
H                   2.7241 3.685    0.1203
H                   2.9694 -2.983    0.1789
N                   -5.4695 -2.269    0.05
O                   -5.4695 -1.049    0.05

------
chanwu
------
Symbolic Z-matrix:
Charge =  2 Multiplicity = 1
O                   1.32756 2.68807 0.
C                   0.32538 2.80301 2.14308
C                   -1.83746 1.66468 2.44123
C                   1.41648 3.59288 2.70214
O                   2.44839 3.85948 2.03902
O                   1.24888 3.98209 3.92339
C                   2.20809 4.74658 4.70364
H                   -2.6525 1.44926 3.09908
Y                   3.38112 3.40787 0.1121
O                   4.76931 1.80159 0.7205
O                   4.48532 2.20856  -1.45162
N                   5.10931 1.41558  -0.54421
O                   5.83172 0.53039  -0.79969
O                   4.27447 5.15377  -1.03752
H                   4.24681 6.11814  -0.91505
H                   4.83063 4.94383  -1.81155
C                   1.91356 6.06591 4.94049
C                   2.79755 6.79418 5.72026
C                   3.93381 6.19017 6.23319
C                   3.3198 4.11041 5.19997
C                   4.19321 4.85314 5.97685
C                   -0.75596 2.46558 2.92011
C                   -1.80139 1.18541 1.19378
C                   -0.6645 1.46465 0.28287
C                   0.38847 2.38109 0.78694
H                   -0.98746 1.74747  -0.71346
H                   -2.57873 0.55141 0.81533
H                   1.01709 6.50505 4.55488
H                   2.59078 7.8226 5.93345
H                   4.60863 6.7557 6.84237
H                   3.49143 3.06923 5.01824
H                   5.06254 4.38426 6.38986
H                   -0.77793 2.815    3.93419
N                   0.       0.       0.
O                   1.1841 0.       0.

76.4686  104.085  calculate D2E/DX2 analyti!
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 210 maximum allowed number of steps= 210.
Search for a saddle point of order  1.
  SCF Done:  E(RHF) =  -4514.95923683    A.U. after 29 cycles
         Convg  = 0.2733D-08          -V/T =  2.0039
         S**2 = 0.0000
Range of M.O.s used for correlation:    1 268
NBasis= 268 NAE= 102 NBE= 102 NFC=    0 NFV=    0
NROrb= 268 NOA= 102 NOB= 102 NVA= 166 NVB= 166

**** Warning!!: The largest alpha MO coefficient is  0.18923439D+02

LenN2 allocation error #2 in ClcS2A.
Error termination via Lnk1e in C:\G03W\l1101.exe at Mon Dec 08 10:57:44 2008.
Job cpu time:  0 days  0 hours 23 minutes 27.0 seconds.
File lengths (MBytes):  RWF=    79 Int=    0 D2E=    0 Chk=    2 Scr=    1

[ Last edited by cadick on 2009-12-11 at 02:33 ]

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