| 查看: 1715 | 回复: 1 | ||
1175704118木虫 (正式写手)
|
[求助]
优化得到的结构不能进行其他计算（求大神帮助）
|
|
做的分层计算，发现优化之后的结构再吸附其他的分子（或者直接再用得到的结构优化）进行优化，发现总是提示如下错误， Atom 20 layer R linked to atom 17 is also bonded to atom 22 in layer M bad because scale factors are defaulted or not 1. Warning: atom H105 in layer R is uses the same element as its link atom. Warning: atom H119 in layer R is uses the same element as its link atom. Atoms are bonded to more than one atom in an inner layer and have non-unit scale factors. Correct the layer boundaries, connectivity, or scale factors. Terminating because of bad ONIOM partitioning. Error termination via Lnk1e in /vol6/home/chenth2017/g09/l101.exe at Thu Dec 21 10:44:15 2017. Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff rdx 0000000000004d63, rsp 00007fff6f4696c8, rbp 00007fff6f469c40 rsi 000000000000000b, rdi 0000000000004d63, r8 00002b6f6024f1a0 r9 0000000000000000, r10 00007fff6f469450, r11 0000000000000202 r12 0000000000000000, r13 0000000000000000, r14 00007fff6f469c88 r15 00000000000003e6 --- traceback not available yhrun: error: cn2405: task 0: Exited with exit code 1 输入文件如下： %chk=acetone-opt.chk # opt oniom(b3lyp/dgdzvp2:am1) CH3COCH3-HOZ-opt 0 1 0 1 0 1 O -1 2.22578803 3.84348826 4.11395910 L O -1 -1.20898797 1.93372026 3.27801810 L O -1 1.25489103 1.40126526 4.01276610 L O -1 3.37230003 2.03815326 2.58487210 L O -1 3.55793603 1.85295126 5.19746010 L Si -1 -0.29186697 1.32503726 4.45216610 L Si -1 2.60056603 2.28445726 3.97780510 L O -1 -0.51070997 2.17366026 5.80214910 L O 0 -3.38532497 -2.35167874 -1.03936290 H O -1 -4.48174997 -3.82670974 -3.22750390 L O -1 -3.94190197 -4.82703974 -0.85449290 L Si -1 -3.49830197 -3.74076374 -1.95469290 L H 9 0.0000 O -1 -7.15333997 -3.94891674 -0.46729390 L O 0 -3.02273997 -4.25487374 1.89812310 H O -1 -7.46014397 -1.45020974 -1.22874590 L O -1 -8.03351397 -2.15529174 1.24151110 L O 0 -5.59459097 -2.22697374 0.86966510 H O 0 -4.10432097 -2.81762174 3.91269010 H O 0 -3.13625097 -1.57755974 1.71462710 H Si -1 -7.04533097 -2.41129274 -0.00537990 L H 17 0.0000 Si 0 -2.93254297 -2.88992274 2.76815410 H Al 0 -4.20338297 -1.57960074 0.18291610 H O -1 -3.52743897 2.47883626 -1.08114990 L O -1 -4.38794197 4.23546726 -2.83926290 L O -1 -3.82571997 4.99006326 -0.38174490 L Si -1 -3.40828297 4.00346826 -1.58219490 L O -1 -7.05875097 4.15346326 -0.07736390 L O -1 -2.54529897 4.04590526 2.46016410 L O -1 -7.42302197 1.74729926 -1.07487090 L O -1 -7.98242397 2.22507026 1.45232910 L O -1 -5.48368897 2.17728926 0.64717710 L O -1 -3.76354497 2.17700526 3.85163110 L O -1 -3.00678497 1.69454726 1.37672110 L Si -1 -6.98727697 2.57643026 0.23463310 L Si -1 -2.63320597 2.46222426 2.74191610 L O -1 2.13130003 -4.25890274 3.72404310 L O 0 -1.45740797 -2.56347574 3.29284810 H O -1 1.21788203 -1.79619574 3.85984510 L O -1 3.32121703 -2.34226374 2.37407110 L O -1 3.50818703 -2.41312574 4.99216110 L Si -1 -0.32810597 -1.72658474 4.30463910 L H 37 0.0000 Si -1 2.54227603 -2.70327274 3.73736310 L O -1 -0.56663197 -2.69558874 5.56803810 L O -1 -0.69800397 -0.21218874 4.70932410 L O 0 -4.27368997 0.01788126 -0.25485390 H O -1 5.75590203 1.37885926 3.46977410 L Si -1 4.78917403 1.38293126 2.18213110 L O -1 7.31005903 3.56662626 -0.31723290 L O -1 5.43064803 4.32947126 -3.68139090 L O -1 4.87305403 3.40821826 -1.28070190 L O -1 5.46470203 2.24020026 1.00029910 L Si -1 4.33207703 4.30541526 -2.50465990 L Si -1 5.74672303 3.51898226 0.06607410 L O -1 2.87689603 -3.42271174 -3.40190490 L O -1 0.25707703 -3.29577074 -3.59799190 L O -1 1.76458003 -1.99952374 -5.31529090 L O -1 1.64047103 -4.62700074 -5.38591090 L O -1 -1.98634897 -4.03319174 -2.42455090 L O -1 -0.84026097 -5.60174874 -4.20003990 L O -1 -1.98679697 -3.36197774 -4.96370890 L Si -1 1.63762403 -3.33518274 -4.42765690 L Si -1 -1.13957597 -4.07461674 -3.79337690 L O -1 2.95970503 3.67821526 -3.06018290 L O -1 0.33786303 3.63167526 -3.26461890 L O -1 1.81672103 2.47157626 -5.10012590 L O -1 1.75385603 5.09586826 -4.91801190 L O -1 -1.88920197 4.30539826 -2.02334090 L O -1 -1.90233297 3.88089026 -4.61515690 L Si -1 1.71988103 3.71843226 -4.08821190 L Si -1 -1.04002797 4.45775026 -3.38275590 L O -1 5.23124703 -5.03321874 0.37820010 L O -1 5.71852103 -1.82661274 3.31551510 L Si -1 4.75340203 -1.68454374 2.03451310 L O -1 7.22559503 -3.67624074 -0.66578590 L O -1 5.33271203 -4.06862774 -4.08553690 L O -1 4.79401503 -3.36940274 -1.60686490 L O -1 3.93238903 -5.67011074 -2.53979390 L O -1 5.41012503 -2.43986674 0.77507810 L Si -1 4.23368103 -4.13211074 -2.91070390 L Si -1 5.66336303 -3.62925874 -0.27792490 L O -1 4.55215003 -0.12763374 1.67990510 L O -1 5.34665503 4.86313226 0.85444810 L O -1 4.06623503 5.80729026 -1.98746090 L O -1 -0.70485197 6.00970726 -3.64125590 L H -1 -0.92843097 6.93976926 -3.56003090 L H -1 -4.06444297 5.79212826 0.08868410 L H -1 -7.16187397 5.06161426 0.21628210 L H -1 4.11859603 6.75104526 -2.15534290 L H -1 -2.70376197 4.94114026 2.76845510 L H -1 -0.50721597 3.03808326 6.21971510 L H -1 5.09755203 5.45179926 1.57070210 L H -1 2.42581303 4.76965926 3.95969210 L H -1 -5.26088697 4.19526226 -3.23669390 L H -1 -7.52178497 1.75079726 -2.02976990 L H -1 -2.03642397 3.89991526 -5.56555590 L H -1 1.91590903 5.77125826 -5.58072390 L H -1 8.16963503 3.93094026 -0.09361490 L H -1 6.62035003 1.30885626 3.88139210 L H -1 6.58390203 -1.81658474 3.73098510 L H -1 8.07621103 -4.08024174 -0.47914190 L H -1 4.96771403 -5.68197874 1.03490510 L H -1 2.30989503 -5.17038474 3.48134210 L H -1 3.96296603 -6.59434874 -2.79757090 L H -1 1.78750803 -5.23922874 -6.11058790 L H -1 -2.82091897 -5.10736174 2.28491910 L H 14 0.0000 H -1 -1.08550997 -6.52985674 -4.20823790 L H -1 -4.19696097 -5.66542074 -0.46247290 L H -1 -7.27772997 -4.87843674 -0.26206090 L H -1 -7.55817497 -1.35982774 -2.17945490 L H -1 -5.35339797 -3.72948374 -3.61792990 L H -1 2.05969303 -1.54644374 -6.10852890 L H -1 6.18799703 -3.88963274 -4.48308990 L H -1 2.10210003 2.09000626 -5.93352990 L H -1 6.28198103 4.16962126 -4.09524990 L H -1 -0.58511797 -3.59606374 5.90032810 L H -1 -7.91803697 -1.80755074 2.12883010 L H -1 -7.87607697 1.79107026 2.30199610 L H -1 -4.54085597 1.70999326 4.16672910 L H -1 -4.58382997 -1.98353674 3.98899510 L H 18 0.0000 H -1 3.61907103 1.46384226 6.07293510 L H -1 3.57737803 -2.11139774 5.90088210 L H -1 -2.12022997 -3.28654074 -5.91139290 L Si -1 -4.05877197 1.60305826 0.16259210 L H 45 0.0000 H 0 -2.30566997 -1.10946974 1.52836810 H C 0 0.39623355 -1.21921241 0.14741514 H O 0 -0.70518092 -1.36886493 0.66779704 H C 0 0.77536615 -1.89773210 -1.18204697 H H 0 1.77679141 -1.62930396 -1.44661035 H H 0 0.70799836 -2.95995286 -1.07228063 H H 0 0.10473183 -1.57537827 -1.95096675 H C 0 1.49099210 -0.34038528 0.78047641 H H 0 2.35526791 -0.93783786 0.98290605 H H 0 1.75191470 0.44670971 0.10423617 H H 0 1.12643728 0.08058569 1.69414113 H |
回复此楼» 猜你喜欢
求相关合成条件
已经有14人回复
-
2027春季申博自荐
已经有6人回复
-
物理化学论文润色/翻译怎么收费?
已经有80人回复
-
青基的材料青椒们，可以把硕士联培生送我这里，要研二男生
已经有69人回复
-
申博
已经有2人回复
-
核磁分析求助
已经有5人回复
-
有偿核磁分析求助
已经有1人回复
-
2027申博自荐-木质衍生电磁波吸收材料方向
已经有6人回复
-
highscore plus3.0报错
已经有0人回复
-
澳门大学李清课题组招全奖电池材料/能源化学的博士/研究助理/博士后
已经有0人回复
» 本主题相关商家推荐: (我也要在这里推广)
ra2ghgzh
木虫 (正式写手)
学痴
- 应助: 113 (高中生)
- 金币: 2131.9
- 散金: 5
- 红花: 33
- 帖子: 774
- 在线: 445.5小时
- 虫号: 3739328
- 注册: 2015-03-15
- 性别: GG
- 专业: 原子和分子物理
2楼2017-12-21 19:21:31
