| 查看: 1588 | 回复: 2 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
lren新虫 (小有名气)
|
[求助]
gaussian 09 含Yb化合物优化出错 WANTED AN INTEGER AS INPUT
|
||
|
输入文件如下 坐标是从gaussian view 中取的 %nproc=8 %mem=10GB # b3lyp/genECP opt test no title 0 2 C 0.870994 -0.575791 2.387037 C 3.934681 0.213797 0.251696 C 0.840941 2.439941 0.047495 C 4.436810 1.471857 -0.434436 C -0.332131 2.690387 0.978600 C 1.394986 -1.637308 3.353061 C 1.343026 3.652379 -0.751570 C -0.314009 0.246343 2.880745 C 4.469247 -0.760453 1.295363 C -4.493222 0.508157 0.721130 C -4.516065 1.989775 0.767161 C -5.672588 -0.419507 0.731717 H 1.630486 0.067479 2.289968 H 3.718578 0.812127 1.023216 H 1.607722 2.199282 0.642578 H 5.004432 1.994877 0.201289 H 3.657596 2.029463 -0.720960 H 4.979345 1.221041 -1.236112 H -0.101695 3.426048 1.615426 H -0.534500 1.856601 1.492322 H -1.133935 2.953733 0.442015 H 1.646279 -1.205374 4.219206 H 2.198665 -2.081360 2.957052 H 0.683346 -2.320702 3.516017 H 1.588511 4.389055 -0.121498 H 0.621323 3.968117 -1.367687 H 2.146382 3.390268 -1.286382 H -0.079383 0.681557 3.749958 H -1.104441 -0.352238 3.010983 H -0.536651 0.949766 2.205702 H 5.037818 -0.266229 1.952966 H 5.017506 -1.464824 0.844605 H 3.703537 -1.189984 1.774123 H -4.400983 0.541560 1.716373 H -5.090380 2.337897 0.026308 H -3.585962 2.341433 0.660593 H -4.887236 2.290825 1.645544 H -6.418040 -0.005884 1.254412 H -5.411122 -1.287165 1.154646 H -5.975798 -0.584657 -0.206824 O 0.513830 -1.178477 1.160653 O 3.136636 -0.508245 -0.662879 O 0.493956 1.399029 -0.841723 O -3.435406 -0.047307 -0.004287 O -1.157215 -1.243522 -1.566619 Na -1.793153 -1.411966 0.794296 Na -3.588766 -1.443405 -1.799863 Na -1.812421 1.079599 -1.141359 Yb 0.956655 -0.763550 -0.969840 C H O Na 0 6-31G* **** Yb 0 Yb 0 S 10 1.00 3904.9209000 0.0018267 581.4207000 0.0078226 60.2058010 -0.0718147 35.4151770 0.6111663 20.8324570 -1.1560736 5.0623380 0.9634173 2.5668820 0.4212674 0.9305220 0.0210475 0.3950970 -0.0025999 0.0639760 0.0016015 S 10 1.00 3904.9209000 0.0011896 581.4207000 0.0050206 60.2058010 -0.0243774 35.4151770 0.2670157 20.8324570 -0.5573827 5.0623380 0.6884317 2.5668820 0.4423966 0.9305220 -0.7497303 0.3950970 -0.6211232 0.0639760 -0.0387583 S 10 1.00 3904.9209000 0.0002980 581.4207000 0.0012603 60.2058010 -0.0057303 35.4151770 0.0642205 20.8324570 -0.1353270 5.0623380 0.1767051 2.5668820 0.1166437 0.9305220 -0.2262156 0.3950970 -0.3892739 0.0639760 0.5621010 S 1 1.00 0.0213480 1.0000000 S 1 1.00 0.0376330 1.0000000 P 7 1.00 2181.7019000 0.0008167 518.8123000 0.0061056 165.8531600 0.0215928 54.6092410 0.0512497 14.0623580 -0.2651420 8.3744620 0.5179153 3.7346160 0.6290642 P 7 1.00 2181.7019000 -0.0004861 518.8123000 -0.0033905 165.8531600 -0.0132652 54.6092410 -0.0263858 14.0623580 0.1128065 8.3744620 -0.3134685 3.7346160 -0.3107733 P 1 1.00 0.2500910 1.0000000 P 1 1.00 0.6449070 1.0000000 P 1 1.00 1.4920890 1.0000000 D 5 1.00 411.8827200 0.0026090 125.0636600 0.0203004 48.1732400 0.0751750 20.3183860 0.1505321 8.2583120 0.3355484 D 1 1.00 0.8036420 1.0000000 D 1 1.00 1.8859960 1.0000000 D 1 1.00 3.9927740 1.0000000 F 6 1.00 177.1395600 -0.0033253 62.9667650 -0.0329596 28.0155460 -0.1369792 12.9925490 -0.2673437 5.9129910 -0.3509445 2.5840960 -0.3312719 F 1 1.00 0.3590210 1.0000000 F 1 1.00 1.0387640 1.0000000 **** YB 0 YB-ECP 5 28 h-ul potential 1 2 1.000000000 0.000000000 s-ul potential 1 2 32.424484000 891.013777000 p-ul potential 1 2 18.656232000 264.036953000 d-ul potential 1 2 10.490222000 73.923919000 f-ul potential 1 2 20.774183000 -39.592173000 g-ul potential 1 2 28.431028000 -34.638638000 报错信息 Rotational constants (GHZ): 0.3009999 0.1352849 0.1324731 General basis read from cards: (5D, 7F) Warning: center 49 has no basis functions! ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== WANTED AN INTEGER AS INPUT. FOUND AN END-OF-LINE FOR INPUT. Error termination via Lnk1e in /opt/Gaussian/g09/l301.exe at Tue Jul 3 04:58:00 2012. Job cpu time: 0 days 0 hours 0 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
回复此楼» 猜你喜欢
推荐几个靠谱的文献网站？
已经有1人回复
-
夏威夷大学生物胶体与界面实验室诚招全奖博士生和博士后
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有130人回复
-
已知面上挂了，小学校实验方向无平台，感觉太难了
已经有26人回复
-
求助立方晶体In(OH)3的CIF卡片
已经有2人回复
-
求助各位大佬，球球了，在这科萨头
已经有0人回复
-
[电子教材]天津大学物理化学（第七版）上、下册
已经有1人回复
-
半透性容器进行高湿或者低湿研究
已经有0人回复
-
阴离子交换膜电解二氧化碳还原
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 求此化合物的波普数据及出处
已经有10人回复
- Gaussian 09 计算出来的chk文件无法转化成fchk文件，求高手指教！
已经有9人回复
- 熔点＞800° 沸点＞800°的化合物有哪些？
已经有12人回复
- 求推荐关于化合物结构与活性关系的期刊
已经有4人回复
- 有机硼化合物晶体培养
已经有11人回复
- 求助通过微谱查询化合物结构
已经有4人回复
- 鄙人手上有三个化合物，求过路大侠鉴定有没有做过晶体的研究。。。感激不尽
已经有13人回复
- gaussian运算出错，贴出log和输入文件求高手给指点一下
已经有9人回复
- 【请教】 2D Gaussian Fitting based on Matlab
已经有4人回复
- 简单化合物解谱 6或8个碳 ！！！！ 7个氢
已经有24人回复
- 《化学学报》投稿模板编辑出错
已经有3人回复
- 【求助】Gaussian09 优化激发态出错
已经有8人回复
【答案】应助回帖
|
正确的是这样的，注意一些空格等格式，我不知道贴上去会变不，我这里是正常运算了. 你YB的价基组多出了一行Yb 0, 并且这里不要空格，要紧跟在****之后, 输入和结果如下: 输入： %nproc=8 %mem=10GB # b3lyp/genecp opt test no title 0 2 C 0.870994 -0.575791 2.387037 C 3.934681 0.213797 0.251696 C 0.840941 2.439941 0.047495 C 4.436810 1.471857 -0.434436 C -0.332131 2.690387 0.978600 C 1.394986 -1.637308 3.353061 C 1.343026 3.652379 -0.751570 C -0.314009 0.246343 2.880745 C 4.469247 -0.760453 1.295363 C -4.493222 0.508157 0.721130 C -4.516065 1.989775 0.767161 C -5.672588 -0.419507 0.731717 H 1.630486 0.067479 2.289968 H 3.718578 0.812127 1.023216 H 1.607722 2.199282 0.642578 H 5.004432 1.994877 0.201289 H 3.657596 2.029463 -0.720960 H 4.979345 1.221041 -1.236112 H -0.101695 3.426048 1.615426 H -0.534500 1.856601 1.492322 H -1.133935 2.953733 0.442015 H 1.646279 -1.205374 4.219206 H 2.198665 -2.081360 2.957052 H 0.683346 -2.320702 3.516017 H 1.588511 4.389055 -0.121498 H 0.621323 3.968117 -1.367687 H 2.146382 3.390268 -1.286382 H -0.079383 0.681557 3.749958 H -1.104441 -0.352238 3.010983 H -0.536651 0.949766 2.205702 H 5.037818 -0.266229 1.952966 H 5.017506 -1.464824 0.844605 H 3.703537 -1.189984 1.774123 H -4.400983 0.541560 1.716373 H -5.090380 2.337897 0.026308 H -3.585962 2.341433 0.660593 H -4.887236 2.290825 1.645544 H -6.418040 -0.005884 1.254412 H -5.411122 -1.287165 1.154646 H -5.975798 -0.584657 -0.206824 O 0.513830 -1.178477 1.160653 O 3.136636 -0.508245 -0.662879 O 0.493956 1.399029 -0.841723 O -3.435406 -0.047307 -0.004287 O -1.157215 -1.243522 -1.566619 Na -1.793153 -1.411966 0.794296 Na -3.588766 -1.443405 -1.799863 Na -1.812421 1.079599 -1.141359 Yb 0.956655 -0.763550 -0.969840 C H O Na 0 6-31G* **** Yb 0 S 10 1.00 3904.9209000 0.0018267 581.4207000 0.0078226 60.2058010 -0.0718147 35.4151770 0.6111663 20.8324570 -1.1560736 5.0623380 0.9634173 2.5668820 0.4212674 0.9305220 0.0210475 0.3950970 -0.0025999 0.0639760 0.0016015 S 10 1.00 3904.9209000 0.0011896 581.4207000 0.0050206 60.2058010 -0.0243774 35.4151770 0.2670157 20.8324570 -0.5573827 5.0623380 0.6884317 2.5668820 0.4423966 0.9305220 -0.7497303 0.3950970 -0.6211232 0.0639760 -0.0387583 S 10 1.00 3904.9209000 0.0002980 581.4207000 0.0012603 60.2058010 -0.0057303 35.4151770 0.0642205 20.8324570 -0.1353270 5.0623380 0.1767051 2.5668820 0.1166437 0.9305220 -0.2262156 0.3950970 -0.3892739 0.0639760 0.5621010 S 1 1.00 0.0213480 1.0000000 S 1 1.00 0.0376330 1.0000000 P 7 1.00 2181.7019000 0.0008167 518.8123000 0.0061056 165.8531600 0.0215928 54.6092410 0.0512497 14.0623580 -0.2651420 8.3744620 0.5179153 3.7346160 0.6290642 P 7 1.00 2181.7019000 -0.0004861 518.8123000 -0.0033905 165.8531600 -0.0132652 54.6092410 -0.0263858 14.0623580 0.1128065 8.3744620 -0.3134685 3.7346160 -0.3107733 P 1 1.00 0.2500910 1.0000000 P 1 1.00 0.6449070 1.0000000 P 1 1.00 1.4920890 1.0000000 D 5 1.00 411.8827200 0.0026090 125.0636600 0.0203004 48.1732400 0.0751750 20.3183860 0.1505321 8.2583120 0.3355484 D 1 1.00 0.8036420 1.0000000 D 1 1.00 1.8859960 1.0000000 D 1 1.00 3.9927740 1.0000000 F 6 1.00 177.1395600 -0.0033253 62.9667650 -0.0329596 28.0155460 -0.1369792 12.9925490 -0.2673437 5.9129910 -0.3509445 2.5840960 -0.3312719 F 1 1.00 0.3590210 1.0000000 F 1 1.00 1.0387640 1.0000000 **** YB 0 YB-ECP 5 28 h-ul potential 1 2 1.000000000 0.000000000 s-ul potential 1 2 32.424484000 891.013777000 p-ul potential 1 2 18.656232000 264.036953000 d-ul potential 1 2 10.490222000 73.923919000 f-ul potential 1 2 20.774183000 -39.592173000 g-ul potential 1 2 28.431028000 -34.638638000 初步结果： --------------------------------------------------------------------- Rotational constants (GHZ): 0.3009999 0.1352849 0.1324731 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 11 No pseudopotential on this center. 47 11 No pseudopotential on this center. 48 11 No pseudopotential on this center. 49 70 42 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 32.4244840 891.01377700 0.00000000 P - H 2 18.6562320 264.03695300 0.00000000 D - H 2 10.4902220 73.92391900 0.00000000 F - H 2 20.7741830 -39.59217300 0.00000000 G - H 2 28.4310280 -34.63863800 0.00000000 ====================================================================================================== There are 409 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 409 basis functions, 943 primitive gaussians, 442 cartesian basis functions 108 alpha electrons 107 beta electrons nuclear repulsion energy 3004.6117928200 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 83656 LenC2= 11080 LenP2D= 43873. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 409 RedAO= T NBF= 409 NBsUse= 409 1.00D-06 NBFU= 409 Defaulting to unpruned grid for atomic number 70. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.13D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+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 Defaulting to unpruned grid for atomic number 70. Defaulting to unpruned grid for atomic number 70. 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. |
3楼2012-07-09 14:56:12
2楼2012-07-08 21:57:46