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angelxsw

新虫 (初入文坛)

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虫号: 986316
注册: 2010-03-31
专业: 理论和计算化学

[交流] 【求助】LINK 1101 已有2人参与

我在用G03计算过渡态能量时作业总是在L 1101处掉下来说明书上说1101是计算单电子积分导数。请问这是什么意思啊？
下面的GJF文件，哪位大侠帮忙分析一下原因，谢谢啦。

%nprocshared=4
# opt=(calcfc,ts) oniom(b3lyp/6-31g:hf/3-21g)

3D Atomistic Document (2)

0 1 0 1 0 1
Si             -1 -2.45255317 -3.05387341 -4.25863481 L
Si             -1 0.25284683 -4.31487341 -3.58903481 L
H             -1 -3.40805317 -3.92667341 -3.54063481 L
O             -1 -0.98145317 -3.31407341 -3.71733481 L
H             -1 1.21004683 -4.08167341 -4.69343481 L
O             -1 0.94614683 -3.99407341 -2.19063481 L
H             -1 -0.23735317 -5.71067341 -3.63063481 L
Si             -1 2.29114683 -4.03057341 1.73876519 L
H             -1 2.93034683 -5.32337341 2.07146519 L
O             -1 4.34884683 1.80782659 1.93686519 L
O             -1 4.34204683 1.67792659 -1.92923481 L
Si             -1 -3.97155317 -0.45487341 -3.76043481 L
Si             -1 -3.16785317 2.44432659 -4.43223481 L
O             -1 -3.27945317 0.96442659 -3.87103481 L
O             -1 -1.81705317 3.06632659 -3.83873481 L H 77
H             -1 -4.33005317 3.24262659 -3.98243481 L
O             -1 -4.67265317 -0.59627341 -2.33883481 L
H             -1 -6.58045317 1.06582659 1.86066519 L
Si             -1 2.28574683 -4.13387341 -1.33233481 L
H             -1 2.92394683 -5.44607341 -1.57983481 L
H             -1 -6.94365317 -1.44297341 -1.63783481 L
Si             -1 -2.43705317 -2.75597341 4.60246519 L
Si             -1 0.26614683 -4.05947341 4.00966519 L
H             -1 -2.48545317 -2.94367341 6.06966519 L
O             -1 -0.96785317 -3.05217341 4.07476519 L
H             -1 -0.21345317 -5.45497341 4.12266519 L
O             -1 0.95444683 -3.83337341 2.59036519 L
H             -1 1.20804683 -3.75747341 5.11066519 L
Si             -1 -5.95375317 -0.25317341 1.62006519 L
Si             -1 4.03294683 3.31882659 2.33326519 L H 34
Si             0 1.32664683 4.69602659 1.41676519 H
H             -1 -6.92595317 -1.33117341 1.90856519 L
H             -1 4.05614683 3.46842659 3.80546519 L
O             0 2.59444683 3.76572659 1.76276519 H
H             -1 1.77254683 6.03732659 1.67156519 L H 31
H             -1 5.01634683 4.23812659 1.71826519 L
O             0 0.01434683 4.24632659 2.24586519 H
Si             -1 -3.95815317 -0.19617341 3.93616519 L
Si             -1 -3.15235317 2.74152659 4.40906519 L
O             -1 -3.26575317 1.22732659 3.94886519 L
O             -1 -1.80375317 3.32202659 3.77026519 L H 61
H             -1 -3.07995317 2.81842659 5.94536519 L
O             -1 -4.66415317 -0.43267341 2.52976519 L
O             -1 -2.80395317 -1.27477341 4.24916519 L
Si             -1 -5.95915317 -0.35597341 -1.43873481 L
Si             -1 4.02464683 3.15892659 -2.42513481 L H 50
Al             0 1.33454683 4.62162659 -1.70133481 H
H             -1 -6.57375317 0.94672659 -1.77863481 L
H             -1 5.02054683 4.10092659 -1.86723481 L
O             0 2.62334683 3.56742659 -1.78633481 H
H             -1 1.79274683 6.00982659 -1.96173481 L H 47
H             -1 4.03714683 3.23022659 -3.90333481 L
O             0 -0.14905317 4.08882659 -2.30843481 H
H             -1 0.20514683 4.41232659 4.83516519 L H 61
H             -1 -3.39105317 -3.68127341 3.95116519 L
H             -1 -4.37735317 3.52512659 3.90226519 L
H             -1 -4.97785317 -0.25047341 5.00736519 L
H             -1 -1.38035317 5.54962659 -3.87313481 L H 77
H             -1 -4.99505317 -0.58087341 -4.82203481 L
O             -1 -2.81835317 -1.55227341 -4.00433481 L
Si             0 -0.71615317 4.47362659 3.67856519 H
H             -1 -1.38435317 5.79352659 3.63806519 L H 61
Si             -1 5.39284683 0.66192659 1.58136519 L
Si             -1 4.64704683 -2.19387341 2.52156519 L
O             -1 4.71164683 -0.71437341 1.95536519 L
O             -1 3.27324683 -2.83407341 2.04706519 L
H             -1 4.70174683 -2.16637341 4.00036519 L
H             -1 5.78784683 -2.97457341 1.99316519 L
H             -1 6.62584683 0.84312659 2.37966519 L
Si             -1 5.38754683 0.55822659 -1.50123481 L
Si             -1 4.63864683 -2.35407341 -2.24503481 L
O             -1 4.70514683 -0.83987341 -1.77963481 L
O             -1 3.26664683 -2.96087341 -1.72373481 L
H             -1 5.81794683 -3.13727341 -1.63873481 L
H             -1 4.70404683 -2.42197341 -3.78213481 L
H             -1 6.61764683 0.68532659 -2.31423481 L
Si             0 -0.72925317 4.22132659 -3.82833481 H
H             -1 0.17794683 4.06722659 -4.98743481 L H 77
O             -1 1.85534683 -4.00237341 0.20136519 L
O             0 0.58084683 4.50172659 -0.07433481 H
O             -1 -5.47455317 -0.34687341 0.09126519 L
O             -1 5.74464683 0.69902659 0.03646519 L
H             -1 -2.50395317 -3.34717341 -5.70833481 L
H             -1 -3.12315317 2.40902659 -5.91113481 L
C             0 -0.49274065 -0.82989733 -0.16935845 H
C             0 -0.17676964 -0.07389489 0.98314419 H
C             0 0.38930541 1.18700556 0.91973463 H
N             0 0.05091024 1.87369800 -0.22286571 H
C             0 -0.16295443 1.20169276 -1.42289948 H
C             0 -0.27322155 -0.16207595 -1.45915706 H
H             0 -0.23213332 1.82607565 -2.30470852 H
H             0 0.00816059 2.89077953 -0.22236724 H
H             0 0.98142792 1.66988279 1.68485331 H
H             0 0.46639676 -1.38637701 0.39364281 H
H             0 -1.24496497 -1.61670638 -0.10132783 H
H             0 -0.26013655 -0.70708194 -2.39426151 H

下面是log文件里的错误提示：
The electronic state of the initial guess is 1-A.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RHF) =  -8481.08364821    A.U. after 18 cycles
         Convg  = 0.7408D-08          -V/T =  2.0018
         S**2 = 0.0000
Range of M.O.s used for correlation:    1 658
NBasis= 658 NAE= 297 NBE= 297 NFC=    0 NFV=    0
NROrb= 658 NOA= 297 NOB= 297 NVA= 361 NVB= 361
LenN2 allocation error #2 in ClcS2A.
Error termination via Lnk1e in /home/fuhui/g03/l1101.exe at Thu Jan 13 19:13:57 2011.
Job cpu time:  0 days  0 hours 16 minutes 37.6 seconds.
File lengths (MBytes):  RWF= 727 Int=    0 D2E=    0 Chk=    11 Scr=    1

谢谢啦，很困扰，总是出现这个错误