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nyzhaoyin

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[交流] 【求助】过渡态计算

输入文件
%chk=2M60-3Z100.chk
# b3lyp/genecp opt=qst3 nosymm

2M60

0 2
Au                0.96396200 -0.22454500 0.00614000
Au             -1.63563800 0.10192100 -0.00231500
S                3.11296400 0.55565100 -0.09542000
H                3.25500100 0.79691200 1.22457000

3Z100

0 2
Au                0.00000000 0.92965600 0.00000000
Au             -0.01309300 -1.62563900 0.00000000
S                -0.01780100 3.22273600 0.00000000
H                1.31917600 3.41889500 0.00000000

begin

0 2
Au                0.94421500 0.00763900 -0.00388200
Au             -1.64358000 -0.00279300 0.00183200
S                3.23531500 -0.10059200 0.00922500
H                3.48485200 1.22662200 0.01434400

H S 0
6-311+G(3df)
****
Au  0
LANL2DZ
****

Au  0
LANL2DZ

出错信息：
SCF Done:  E(UB+HF-LYP) =  -669.772292996    A.U. after 15 cycles
         Convg  = 0.7029D-08          -V/T =  2.3833
         S**2 = 0.7552
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7552, after    0.7500
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=    630 NPrTT= 2267 LenC2=    631 LenP2D= 2067.
LDataN:  DoStor=F MaxTD1= 8 Len=  415
LDataN:  DoStor=T MaxTD1= 8 Len=  415
Defaulting to unpruned grid for atomic number  79.
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
1       79          0.017712907 0.000332960 -0.005954539
2       79       -0.017823270 0.000283528 0.002837613
3       16          0.000784837 -0.000406250 0.003119995
4       1       -0.000674474 -0.000210238 -0.000003070
-------------------------------------------------------------------
Cartesian Forces:  Max    0.017823270 RMS    0.007561583

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
LAPACK or BLAS routine DLASCL set Info=       -4.
Bad arguments to LAPack or BLAS routine.
Error termination via Lnk1e in d:\G03W\l103.exe at Mon Apr 06 18:46:03 2009.
Job cpu time:  0 days  0 hours 44 minutes 30.0 seconds.
File lengths (MBytes):  RWF=    16 Int=    0 D2E=    0 Chk=    4 Scr=    1

[ Last edited by nyzhaoyin on 2009-4-6 at 18:55 ]

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