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【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 tengqf 的 4 个金币

tengqf

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性别: MM
专业: 色谱分析

[交流] 【求助】l607出错如何解决

我的计算出错，提示如下：
Job title: 955

Storage needed: 3437304 in NPA, 4557669 in NBO (  67108864 available)

An eigenvalue of the weighted PRE-NAO overlap matrix of 0.00000 has been
found, which is lower than the allowed threshold of 0.00000.  This is
probably caused by either an error in the data given to the analysis program
or by numerical problems caused by near linear dependencies among the basis
functions.
Error
Error termination via Lnk1e in /home/changjin/gaussian98/g98/l607.exe.

出现这种情况是什么原因啊？我的好多分子都是这个问题，不知道如何解决。

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1楼 2009-02-15 17:23:22

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

erylingjet

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专业: 计算化学

输入文件?

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2楼2009-02-15 17:40:20

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

tengqf

木虫 (小有名气)

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专业: 色谱分析

!Codessa_Ready %chk=955.chk %mem=64MW %nprocshared=4 #p opt freq rb3lyp/6-311+g(
d,p) geom=connectivity # pop=(regular,nboread) density=current

955

0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
C,6,B6,5,A5,4,D4,0
C,7,B7,6,A6,5,D5,0
C,8,B8,7,A7,6,D6,0
C,9,B9,8,A8,7,D7,0
C,10,B10,9,A9,8,D8,0
C,11,B11,10,A10,9,D9,0
C,12,B12,11,A11,10,D10,0
C,13,B13,12,A12,11,D11,0
C,14,B14,13,A13,12,D12,0
C,15,B15,14,A14,13,D13,0
C,16,B16,15,A15,14,D14,0
C,17,B17,16,A16,15,D15,0
C,18,B18,17,A17,16,D16,0
C,19,B19,18,A18,17,D17,0
C,20,B20,19,A19,18,D18,0
C,11,B21,10,A20,9,D19,0
C,22,B22,11,A21,10,D20,0
C,23,B23,22,A22,11,D21,0
C,24,B24,23,A23,22,D22,0
C,25,B25,24,A24,23,D23,0
C,26,B26,25,A25,24,D24,0
C,27,B27,26,A26,25,D25,0
C,28,B28,27,A27,26,D26,0
C,29,B29,28,A28,27,D27,0
C,30,B30,29,A29,28,D28,0
H,1,B31,2,A30,3,D29,0
H,1,B32,2,A31,3,D30,0
H,1,B33,2,A32,3,D31,0
H,2,B34,1,A33,3,D32,0
H,2,B35,1,A34,3,D33,0
H,3,B36,2,A35,1,D34,0
H,3,B37,2,A36,1,D35,0
H,4,B38,3,A37,2,D36,0
H,4,B39,3,A38,2,D37,0
H,5,B40,4,A39,3,D38,0
H,5,B41,4,A40,3,D39,0
H,6,B42,5,A41,4,D40,0
H,6,B43,5,A42,4,D41,0
H,7,B44,6,A43,5,D42,0
H,7,B45,6,A44,5,D43,0
H,8,B46,7,A45,6,D44,0
H,8,B47,7,A46,6,D45,0
H,9,B48,8,A47,7,D46,0
H,9,B49,8,A48,7,D47,0
H,10,B50,9,A49,8,D48,0
H,10,B51,9,A50,8,D49,0
H,11,B52,10,A51,9,D50,0
H,12,B53,11,A52,10,D51,0
H,12,B54,11,A53,10,D52,0
H,13,B55,12,A54,11,D53,0
H,13,B56,12,A55,11,D54,0
H,14,B57,13,A56,12,D55,0
H,14,B58,13,A57,12,D56,0
H,15,B59,14,A58,13,D57,0
H,15,B60,14,A59,13,D58,0
H,16,B61,15,A60,14,D59,0
H,16,B62,15,A61,14,D60,0
H,17,B63,16,A62,15,D61,0
H,17,B64,16,A63,15,D62,0
H,18,B65,17,A64,16,D63,0
H,18,B66,17,A65,16,D64,0
H,19,B67,18,A66,17,D65,0
H,19,B68,18,A67,17,D66,0
H,20,B69,19,A68,18,D67,0
H,20,B70,19,A69,18,D68,0
H,21,B71,20,A70,19,D69,0
H,21,B72,20,A71,19,D70,0
H,21,B73,20,A72,19,D71,0
H,22,B74,11,A73,10,D72,0
H,22,B75,11,A74,10,D73,0
H,23,B76,22,A75,11,D74,0
H,23,B77,22,A76,11,D75,0
H,24,B78,23,A77,22,D76,0
H,24,B79,23,A78,22,D77,0
H,25,B80,24,A79,23,D78,0
H,25,B81,24,A80,23,D79,0
H,26,B82,25,A81,24,D80,0
H,26,B83,25,A82,24,D81,0
H,27,B84,26,A83,25,D82,0
H,27,B85,26,A84,25,D83,0
H,28,B86,27,A85,26,D84,0
H,28,B87,27,A86,26,D85,0
H,29,B88,28,A87,27,D86,0
H,29,B89,28,A88,27,D87,0
H,30,B90,29,A89,28,D88,0
H,30,B91,29,A90,28,D89,0
H,31,B92,30,A91,29,D90,0
H,31,B93,30,A92,29,D91,0
H,31,B94,30,A93,29,D92,0
Variables:
B1=1.50680695
B2=1.51399849
B3=1.51352998
B4=1.51357494
B5=1.5136367
B6=1.51356351
B7=1.51395248
B8=1.51453442
B9=1.51637661
B10=1.52518103
B11=1.52647807
B12=1.51514728
B13=1.5138503
B14=1.51361046
B15=1.51356082
B16=1.51360917
B17=1.51366751
B18=1.5135139
B19=1.51397611
B20=1.50685015
B21=1.52610341
B22=1.51481176
B23=1.51471601
B24=1.51407883
B25=1.51392986
B26=1.51396621
B27=1.51364515
B28=1.51365398
B29=1.51399602
B30=1.50682282
B31=1.11671449
B32=1.11695036
B33=1.11689133
B34=1.12213306
B35=1.12212927
B36=1.12194778
B37=1.12198146
B38=1.12197613
B39=1.12204137
B40=1.12199617
B41=1.12199699
B42=1.12194251
B43=1.1220266
B44=1.1220168
B45=1.12202205
B46=1.12269236
B47=1.12195823
B48=1.12327195
B49=1.12204376
B50=1.12197301
B51=1.12362493
B52=1.12727266
B53=1.12226283
B54=1.12281149
B55=1.12186358
B56=1.12270949
B57=1.1221945
B58=1.12189624
B59=1.12199931
B60=1.12199385
B61=1.12199705
B62=1.12194228
B63=1.12193858
B64=1.12192805
B65=1.12198282
B66=1.12200984
B67=1.12189705
B68=1.12201193
B69=1.12216202
B70=1.12209574
B71=1.11661822
B72=1.11693517
B73=1.11688493
B74=1.12297779
B75=1.12136886
B76=1.12146562
B77=1.12212172
B78=1.12276442
B79=1.12187018
B80=1.1219989
B81=1.12278191
B82=1.12199116
B83=1.12196871
B84=1.12192665
B85=1.12192498
B86=1.12190931
B87=1.12194918
B88=1.12193732
B89=1.12193201
B90=1.12219737
B91=1.1220941
B92=1.11664975
B93=1.11694628
B94=1.11693316
A1=111.53763048
A2=111.36091724
A3=111.30481287
A4=111.30866313
A5=111.29688221
A6=111.31268013
A7=111.19627193
A8=112.72088494
A9=114.04949263
A10=111.69470154
A11=112.16315855
A12=111.13762347
A13=111.32164372
A14=111.2802058
A15=111.30472966
A16=111.28541652
A17=111.31076549
A18=111.34622218
A19=111.54620742
A20=109.95676028
A21=112.49965609
A22=110.98918831
A23=112.48588542
A24=112.5316997
A25=111.2232169
A26=111.28589653
A27=111.29709556
A28=111.35526473
A29=111.53967677
A30=110.35291203
A31=110.67958628
A32=110.69019641
A33=109.63378805
A34=109.6163772
A35=109.55556623
A36=109.51659336
A37=109.59702703
A38=109.57063913
A39=109.59573973
A40=109.56223297
A41=109.58929539
A42=109.57258761
A43=109.57769611
A44=109.56643274
A45=109.55333271
A46=109.52613313
A47=108.58036545
A48=109.43766263
A49=110.04343157
A50=108.20592054
A51=108.38060632
A52=109.91988271
A53=110.2359001
A54=109.60339103
A55=109.7121036
A56=109.46644116
A57=109.65359244
A58=109.58917048
A59=109.58934505
A60=109.59315179
A61=109.58789807
A62=109.59237597
A63=109.59719512
A64=109.5864142
A65=109.58848348
A66=109.60676846
A67=109.60830624
A68=109.43853186
A69=109.43762404
A70=110.34482544
A71=110.68087779
A72=110.68850175
A73=109.47335961
A74=109.43103651
A75=110.15759018
A76=109.51693245
A77=109.01651999
A78=109.50785386
A79=109.63771104
A80=108.89073208
A81=109.62838426
A82=109.71785594
A83=109.57886416
A84=109.60242063
A85=109.58628461
A86=109.57446812
A87=109.5906584
A88=109.60034852
A89=109.43207428
A90=109.43097273
A91=110.36186988
A92=110.66165858
A93=110.68620398
D1=179.13611023
D2=179.24754847
D3=178.98693169
D4=179.25703442
D5=179.25196167
D6=-179.93260428
D7=178.82753965
D8=99.84830639
D9=-74.42006719
D10=101.93933866
D11=-176.15750094
D12=-178.22638077
D13=-179.47547608
D14=-179.95699912
D15=-179.887056
D16=-179.90885404
D17=-179.83432028
D18=-179.94608236
D19=162.85485456
D20=-77.7364659
D21=-179.55747277
D22=178.45676142
D23=75.53428987
D24=178.24552405
D25=179.2934136
D26=179.67334508
D27=179.59171708
D28=179.83600337
D29=179.96352045
D30=59.97518848
D31=-60.02887648
D32=-121.37153068
D33=121.36872465
D34=57.73844777
D35=-59.46952466
D36=57.88630424
D37=-59.36767806
D38=57.61517989
D39=-59.64342681
D40=57.90108772
D41=-59.35628515
D42=57.8272509
D43=-59.44687847
D44=58.69554238
D45=-58.59585678
D46=58.03485382
D47=-58.13025328
D48=-23.40954071
D49=-139.60441227
D50=45.27266433
D51=-20.0167758
D52=-137.08745906
D53=62.53754557
D54=-54.89396066
D55=60.47908917
D56=-56.80709293
D57=59.17074491
D58=-58.10799754
D59=58.67800965
D60=-58.58867975
D61=58.75789874
D62=-58.52270663
D63=58.71769297
D64=-58.5420996
D65=58.81149704
D66=-58.47838645
D67=58.57768388
D68=-58.46441125
D69=-179.84720832
D70=60.16199189
D71=-59.84172465
D72=161.77090597
D73=44.57703521
D74=59.02475936
D75=-58.49284086
D76=57.59566679
D77=-59.32729984
D78=-46.59990364
D79=-163.52156801
D80=56.93510637
D81=-60.44838444
D82=57.94006354
D83=-59.33004723
D84=58.29123089
D85=-58.97076724
D86=58.23781384
D87=-59.03669552
D88=58.34522211
D89=-58.68814136
D90=179.84779817
D91=59.85037704
D92=-60.13073132