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adam5210

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 5.5
帖子: 1
在线: 2.9小时
虫号: 2474894
注册: 2013-05-21
专业: 化学动力学

[求助] QST3找过渡态时，出现502错误

算的是TiO(CH3Cl)→CH3Ti(O)Cl的过渡态
求大神看看哪出错了
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 9.99D-03 ExpMax= 2.06D+05 ExpMxC= 7.20D+03 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
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.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -1424.80556113    A.U. after  129 cycles
         Convg  = 0.3198D-05          -V/T =  2.0017
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/lenovo/bin/g09/l502.exe at Tue May 28 14:53:32 2013.
Job cpu time:  0 days  0 hours 16 minutes 39.3 seconds.
File lengths (MBytes):  RWF=    26 Int=    0 D2E=    0 Chk=    2 Scr=    1

输入文件
%chk=guodutai-1.chk
%nproc=1
%mem=200mb
# opt=(calcall,qst3,noeigentest) freq=noraman b3lyp/6-311+g(d)

Title Card Required

0 1
Ti             -1.27005100 -0.33945700 0.03739200
Cl                1.20588000 -0.72817800 -0.04436200
O                -1.26387900 1.27354600 -0.08244200
C                1.91103100 0.98104100 0.05927600
H                1.10113900 1.65983700 -0.18488600
H                2.72442000 1.00795800 -0.65856300
H                2.26045700 1.10467500 1.07886800

Title Card Required

0 1
Ti             -0.34412300 0.21151500 -0.28485200
Cl                1.82101500 -0.28225700 0.10704300
O                -0.90657800 1.58141000 0.32792800
C                -1.70883600 -1.29653600 0.16861000
H                -1.40605500 -2.24983100 -0.28262600
H                -1.75153500 -1.43488000 1.25562700
H                -2.72330800 -1.04232100 -0.16108700

Title Card Required

0 1
Ti                0.00000000 1.24075100 0.00000000
Cl             -0.13368400 -1.28011500 0.00000000
O                -1.56835400 1.59911200 0.00000000
C                1.54947300 -1.99282300 0.00000000
H                2.05217800 -1.64959600 0.89866900
H                2.05217800 -1.64959600 -0.89866900
H                1.41826900 -3.07132600 0.00000000

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