24小时热门版块排行榜

返回列表

会飞的种子

新虫 (小有名气)

应助: 1 (幼儿园)
金币: 1733.6
红花: 2
帖子: 66
在线: 127.1小时
虫号: 1026514
注册: 2010-05-23
性别: MM
专业: 半导体材料

[求助] 高斯运算出错

Error: illegal instruction, illegal opcode
rax 0000000000000015, rbx 00002b8fa1c8b6d8, rcx 0000000000000000
rdx 00002b8fa22d59b8, rsp 00007fff4905c030, rbp 00007fff4905c110
rsi 00002b8fa22d7318, rdi 00002b8fa22d7318, r8  0000000000000019
r9  000000000000001c, r10 00002b8fa22d59b8, r11 ffffffffffffffff
r12 00002b8fa1ccade0, r13 00002b8fa1ccacf8, r14 00002b8fa22d59b8
r15 0000000000000000
  --- traceback not available
我的输入文件是：
%chk=mpmiIrpriqabsorption.chk
%nproc=4
%mem=5012mb
#p B3LYP/gen pseudo=read td=(singlets,nstates=20,direct) Iop(9/40=2) test

(mpmi)2Ir(priq) absorption

0,1
Ir,-0.3489909888,-0.1356191772,-0.0055992127
N,-1.9395624029,-1.3660618754,-2.1090791766
N,-0.1446821656,-0.7778620312,-3.1515267291
N,-0.7647747939,1.8562909693,2.0822796445
N,0.0817019645,0.196971514,3.1733698589
C,-2.2233640215,-0.9367893094,0.2068343129
C,-3.0241225745,-1.0401211185,1.3536982498
H,-2.6586572965,-0.6307659909,2.292986858
C,-4.2939027264,-1.6468484973,1.3539078526
C,-4.7889850214,-2.176665328,0.1566253968
H,-5.7664499531,-2.6514116707,0.1339947502
C,-4.0325010439,-2.0974870322,-1.0172554366
H,-4.4240589317,-2.5118672118,-1.942468114
C,-2.7836469306,-1.4868665105,-0.9700151997
C,-2.1068731268,-1.7700865684,-3.4229896147
H,-2.9918962055,-2.2702458426,-3.7801534109
C,-0.974181672,-1.4021211081,-4.0803330678
H,-0.688195311,-1.5260338443,-5.1129790377
C,1.1936130427,-0.2812081833,-3.4529486967
H,1.3255145016,0.7129178152,-3.0260719672
H,1.3097139001,-0.2247453124,-4.5370257729
H,1.9538014588,-0.9504743943,-3.0416711778
C,-0.7313427349,-0.7521727496,-1.9236585141
C,-0.2849627783,0.5830972191,1.9211167273
C,-0.7032365537,2.2558159837,3.4065542879
H,-1.0362904647,3.2218202536,3.7489526976
C,-0.1690956496,1.2109289871,4.0946714991
H,0.0531062489,1.0995567523,5.1445258871
C,0.6465820696,-1.0998618948,3.5352195991
H,0.6932638187,-1.7211364852,2.6434040442
H,0.0135877507,-1.5837688517,4.2852593996
H,1.6541803953,-0.9705533765,3.9418238815
C,-1.2524143054,2.5198040881,0.9195300197
C,-1.1755623111,1.732295559,-0.253459102
C,-1.6499901304,2.355218868,-1.4189947135
H,-1.6291670322,1.8041945996,-2.3574197837
C,-2.165145773,3.6646057038,-1.4402710115
C,-2.2034812401,4.3929723059,-0.2447834653
H,-2.5908981638,5.4085962365,-0.2378939084
C,-1.7456381804,3.8207794077,0.9465063286
H,-1.7773184071,4.3946026382,1.8689498578
C,-5.1126705613,-1.7043563827,2.6252459334
H,-5.4774502432,-0.7090546715,2.9096504061
H,-5.984990228,-2.3552645776,2.5094166861
H,-4.5208995692,-2.0833627766,3.4666505284
C,-2.6974357647,4.2604143862,-2.7253585567
H,-3.730512575,3.9397685687,-2.9134504796
H,-2.6959865939,5.3548252034,-2.6909643467
H,-2.1005375737,3.9488091993,-3.5895111728
C,0.4649957981,-3.2430665026,0.4151806769
C,1.6341952797,-4.0274732832,0.3647445088
C,2.7057228787,-3.1401207317,0.2063459487
C,2.1526680936,-1.833263744,0.1722411154
N,0.7738911835,-1.9388718936,0.2959840694
H,-0.5644239331,-3.5595923491,0.5230029551
H,1.6868145734,-5.1070346727,0.4208800737
H,3.7389373252,-3.4242675757,0.0773342755
C,6.4449536475,-0.660859468,0.4471709841
C,5.1153533688,-1.0403008785,0.4473635674
C,4.0946852558,-0.1494698016,0.0250554389
C,4.4743189741,1.1828797731,-0.3335930755
C,5.8476295712,1.5425197192,-0.3421253188
C,6.8188986583,0.6358008329,0.0295055364
H,7.2041395098,-1.3612169905,0.7830681981
H,4.8489424915,-2.0225510662,0.809634109
C,2.6876409281,-0.5078306481,-0.0186904204
C,3.4505730825,2.1234137258,-0.6348077492
H,6.1181901292,2.5544488812,-0.6323514706
H,7.8664948911,0.9235855627,0.0242937495
C,2.1413412169,1.7323736948,-0.5429762409
H,3.7008755478,3.1458484386,-0.8993019133
H,1.3262076065,2.4270081385,-0.7128780773
N,1.7612557708,0.4573598525,-0.2546524795

Ir 0
LANL2DZ
****
C H N 0
6-31+G(d,p)
****

Ir 0
LANL2DZ
那个高手可以指点一下我这个是个什么错误吗？怎么改正呀？

回复此楼

» 猜你喜欢

PbS量子点如何确定浓度已经有11人回复
大湾区大学刘天辉课题组招收2026级博士生（与中山大学物理学院联合培养）已经有22人回复
物理化学论文润色/翻译怎么收费? 已经有77人回复
PbS量子点紫外吸收已经有0人回复
求标准卡片Cu0.4In0.4Zn1.2S2 PDF#32-0340 已经有2人回复
比利时鲁汶大学与国家留学基金委共同资助博士研究生CSC-KU Leuven PhD Scholarship 已经有0人回复
量子点电致发光器件（QLED）：蓝光量子点（QDs）和纳米氧化锌电子传输材料已经有0人回复
七嗪类物质合成求助已经有0人回复
需要一个圆偏振光诱导化学反应，请问使用圆偏振光作为光源，应该需要哪些设备搭建已经有0人回复
伦敦大学学院Benjamin Moss博士招收人工智能、原位光谱、催化相关26年博士生已经有11人回复
中国科学院成都山地灾害与环境研究所2026年特别研究助理（博士后）招聘启事已经有0人回复

1楼 2011-11-28 19:52:26

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

智能机器人

Robot (super robot)

我们都爱小木虫

找到一些相关的精华帖子，希望有用哦~

点击这里搜索更多相关资源

科研从小木虫开始，人人为我，我为人人

相关版块跳转我要订阅楼主会飞的种子的主题更新

返回列表