24小时热门版块排行榜

返回列表

游子8921

铁杆木虫 (知名作家)

游子8921

应助: 12 (小学生)
金币: 8915.2
散金: 132
红花: 5
帖子: 6402
在线: 750.9小时
虫号: 685694
注册: 2009-01-01
性别: GG
专业: 理论和计算化学

[求助] 请教高斯g03输入文件错误

我用g03优化中间体时会出现两种错误，请教解决方法。
第一种输出文件错误：Leave Link  202 at Mon Aug  1 11:45:40 2011, MaxMem=  262144000 cpu:    1.7
(Enter /home/cui/g03/l301.exe)
Standard basis: 6-31G (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
346 basis functions, 820 primitive gaussians, 346 cartesian basis functions
122 alpha electrons    122 beta electrons
   nuclear repulsion energy                NaN Hartrees.
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
ScaDFX=  0.800000  0.720000  1.000000  0.810000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0
NAtoms= 61 NActive= 61 NUniq= 61 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T
Leave Link  301 at Mon Aug  1 11:45:45 2011, MaxMem=  262144000 cpu:    0.2
(Enter /home/cui/g03/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
LAPACK or BLAS routine DLASCL set Info=       -4.
Bad arguments to LAPack or BLAS routine.
Error termination via Lnk1e in /home/cui/g03/l302.exe at Mon Aug  1 11:46:12 2011.
Job cpu time:  1 days  8 hours 11 minutes  7.1 seconds.
这种错误我百度了下，各种方法都有，但l302的较少，有高手指点输入命令加入int=rys1e，但感觉有时不管用。还请高手指点。
第二种输出文件错误：Leave Link  202 at Mon Aug  1 09:49:42 2011, MaxMem=  262144000 cpu:    0.1
(Enter /home/cui/g03/l301.exe)
Standard basis: 6-31G (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
346 basis functions, 820 primitive gaussians, 346 cartesian basis functions
122 alpha electrons    122 beta electrons
   nuclear repulsion energy                NaN Hartrees.
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
ScaDFX=  0.800000  0.720000  1.000000  0.810000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0
NAtoms= 61 NActive= 61 NUniq= 61 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T
Leave Link  301 at Mon Aug  1 09:49:44 2011, MaxMem=  262144000 cpu:    0.0
(Enter /home/cui/g03/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using Rys.
NBasis= 346 RedAO= T  NBF= 346
NBsUse= 346 1.00D-06 NBFU= 346
Precomputing XC quadrature grid using
IXCGrd= 2 IRadAn=          0 IRanWt=       -1 IRanGd=          0.
NSpher=0 in RadQad.
NSpher=0 in RadQad.
Error termination via Lnk1e in /home/cui/g03/l302.exe at Mon Aug  1 09:50:52 2011.
Job cpu time:  0 days  8 hours 32 minutes 57.8 seconds.
Error termination via Lnk1e in /home/cui/g03/l302.exe at Mon Aug  1 09:50:52 2011.
这种错误百度了没找到相同的，请高手指点。谢谢

回复此楼

» 猜你喜欢

华南师范大学广州市光谱分析与功能探针重点实验室诚招青年英才和博士后岗位研究人员已经有10人回复
PbS量子点如何确定浓度已经有11人回复
物理化学论文润色/翻译怎么收费? 已经有276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
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
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？已经有2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
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

» 本主题相关价值贴推荐，对您同样有帮助:

在网上求助计算化学问题时的注意事项-Sobereva 已经有6人回复

为了自己的目标而奋斗，一切皆有可能

1楼2011-08-01 16:35:55

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

tianchunhua

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 1849.9
帖子: 130
在线: 39.3小时
虫号: 1062664
注册: 2010-07-23
性别: MM
专业: 理论和计算化学

贴出输入文件

回复此楼

做最好的自己！

2楼2011-08-01 21:05:58

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

游子8921

铁杆木虫 (知名作家)

游子8921

应助: 12 (小学生)
金币: 8915.2
散金: 132
红花: 5
帖子: 6402
在线: 750.9小时
虫号: 685694
注册: 2009-01-01
性别: GG
专业: 理论和计算化学

引用回帖:

2楼: Originally posted by tianchunhua at 2011-08-01 21:05:58:
贴出输入文件

第一个错误，命令已改，以下是将log文件命令复制。
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=2000MB
%chk=ts71xfcint14.chk
----------------------------------------------------------------------
#p opt=(modredundant) freq=noraman b3lyp/6-31g scf=(QC,conver=7) iop(1/8=5)
Title Card Required

-2 1
C                9.07078100 0.72872600 -2.12540800
C                8.04761200 0.84334500 -1.01311300
C                8.03154700 1.95555900 -0.15049400
C                7.07358300 -0.15113600 -0.81411800
C                7.08910700 2.06880100 0.87387400
C                6.12349400 -0.04971000 0.20626000
C                6.11994000 1.06305700 1.07147700
O                5.21441700 1.21957300 2.07950900
C                -8.30060100 -1.23457500 1.23435100
C                -8.87246300 -1.51258600 -0.14598800
O                -9.75262200 -2.39166500 -0.32967800
N                -8.37304000 -0.74663400 -1.15311800
C                -5.69283600 3.50346400 0.16870200
C                -5.90857100 2.02354100 0.07039900
O                -6.67302900 1.49734100 -0.76719100
O                -5.19614700 1.31897700 0.97337700
C                -2.34677500 1.24797900 -0.80470600
C                -0.97975100 1.72012100 -0.77683200
C                0.03981400 1.00402100 -0.19594600
C                -2.54065200 -0.04642900 -0.18018800
C                -1.52875300 -0.76361000 0.40205600
C                -0.18526100 -0.26885800 0.42442100
C                -4.39608000 -0.98992100 -1.45779300
C                0.76991068 -0.99058472 1.00378065
C                2.25084434 -0.72013673 1.12122591
C                2.96177234 -1.42075973 2.31066391
O                2.44153434 -2.47206173 2.78341091
O                4.05620634 -0.84911873 2.71120591
O                -3.31519100 1.91362300 -1.33879800
O                -3.87384500 -0.57837600 -0.14082000
O                6.72019716 -3.31850042 -2.70465799
O                4.80238735 -1.78456049 -2.43726422
H                8.96776100 1.53357500 -2.86965400
H                8.95982700 -0.22342100 -2.65628700
H                7.02487700 -1.03174400 -1.45335100
H                8.77113000 2.74604500 -0.28178900
H                5.36428800 -0.81829500 0.30128500
H                7.08116200 2.92553800 1.54109000
H                4.67411500 0.35082400 2.30807300
H                -7.47955200 -0.51402500 1.22506100
H                -9.09849500 -0.85766000 1.88434800
H                -7.69680300 0.00757100 -1.00654500
H                -8.73865600 -0.89984700 -2.08138000
H                -4.74244500 3.69618000 -0.34589000
H                -5.58643400 3.81226000 1.21167400
H                -0.79522700 2.68480300 -1.23972900
H                1.04895500 1.40453200 -0.20034500
H                -1.75173100 -1.72391700 0.85870700
H                -4.37841000 -0.13222300 -2.13235900
H                -5.41988600 -1.32460500 -1.28657200
H                -3.78218900 -1.81068100 -1.84080600
H                0.47278168 -1.93972472 1.45447565
H                2.58649634 0.31007027 0.97158191
H                -4.79294800 0.45007800 0.60116300
H                5.80869898 -2.67155124 -2.67952819
H                7.07427150 -3.43962108 -1.80545470
H                2.15165182 -1.64630254 0.55511837
H                4.27782164 -1.31313666 -1.75159918
H                -6.50082900 4.04841800 -0.32270000
H                -7.94710800 -2.17556100 1.66720700
H                10.10298800 0.77873100 -1.74614800

X 1 F
X 9 F
X 13 F（固定3个C原子）
第二个错误，
%nprocshared=2
Will use up to 2 processors via shared memory.
%mem=2000MB
%chk=2H2Oopt2int14.chk
----------------------------------------------------------------------
#p opt=(modredundant) freq=noraman b3lyp/6-31g scf=(maxcyc=500,conver=7) int=rys1e
后面相同
谢谢啦，请指教