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天堂树

木虫 (正式写手)

应助: 1 (幼儿园)
金币: 2122.6
散金: 1816
红花: 3
帖子: 415
在线: 74.4小时
虫号: 548614
注册: 2008-04-19
专业: 化学

[交流] 【求助】高斯03优化β-环糊精，当计算到频率的时候就提示错误，请高手指点一下

高斯03优化β-环糊精，当计算到频率的时候就提示错误，请高手指点一下...小弟在此谢过！

这是输入文件

%Chk=cyclodextrin7.chk
%NPROC=3

#P B3LYP/6-31G OPT FREQ

cyclodextrin7

0 1
C 0 -2.411771 4.531696 1.189808
C 0 -2.466959 3.130835 1.786023
C 0 -1.096617 2.595237 2.210704
O 0 -0.300393 3.532476 2.925762
C 0 -0.200165 4.836637 2.374596
C 0 -1.554318 5.425546 2.060669
C 0 1.693991 5.748216 1.196646
C 0 3.057373 5.164081 1.586020
O 0 3.832211 4.742124 0.461056
C 0 3.080185 4.145904 -0.587640
C 0 2.091817 5.145094 -1.178954
C 0 1.818592 6.287528 -0.219758
O 0 0.658905 4.768525 1.240694
O 0 -1.401524 6.701205 1.433453
O 0 0.639151 6.982432 -0.625099
O 0 2.562028 5.716534 -2.404472
O 0 -1.877737 4.511578 -0.134088
O 0 -3.041989 2.211006 0.870919
C 0 -0.280740 1.795912 1.196879
O 0 -0.289722 2.368243 -0.108888
C 0 3.011564 4.100211 2.675029
O 0 4.327271 3.861500 3.178977
O 0 4.032255 3.794321 -1.587629
C 0 -4.592018 0.433980 -0.983565
C 0 -5.327020 -0.362920 0.086106
C 0 -4.976320 0.093611 1.506164
O 0 -5.082645 1.503042 1.670432
C 0 -4.444721 2.306356 0.690063
C 0 -4.827025 1.907985 -0.716738
C 0 3.885535 1.397368 -2.224931
O 0 4.621300 0.178314 -2.289812
C 0 5.286843 -0.231682 -1.100165
C 0 6.153132 0.857560 -0.506227
C 0 5.407392 2.161503 -0.271081
C 0 4.667303 2.521910 -1.546046
C 0 -5.647356 -2.418653 -1.142810
C 0 -6.103099 -3.835871 -0.831267
C 0 -5.013435 -4.876212 -1.042720
C 0 -3.650347 -4.241872 -0.822329
C 0 -3.423638 -3.071430 -1.785354
O 0 -4.646342 -2.431147 -2.147342
C 0 3.785069 -3.038831 -0.276816
O 0 3.400343 -4.140165 0.539528
C 0 2.928863 -3.873413 1.850533
C 0 2.818460 -2.420030 2.255336
C 0 4.142838 -1.765209 1.937159
C 0 4.521225 -1.908193 0.462676
C 0 -1.440367 -4.949078 -0.252552
O 0 -1.729447 -5.024959 1.133908
C 0 -0.620150 -4.717620 1.971770
C 0 0.716717 -4.674625 1.222781
C 0 0.807419 -5.918488 0.340418
C 0 -0.393061 -5.985814 -0.601040
O 0 -5.114276 -1.766585 0.003541
O 0 -2.664907 -5.262464 -0.910031
O 0 1.772496 -4.639488 2.171582
O 0 4.289570 -0.667046 -0.191020
O 0 4.523713 1.994230 0.830400
C 0 2.409529 1.171504 -1.918670
C 0 2.671567 -2.650459 -1.254500
O 0 4.128037 -0.400618 2.367370
O 0 0.032716 -5.808287 -1.955648
O 0 -5.090367 -5.404145 -2.368891
C 0 -2.693796 -3.380344 -3.091290
O 0 -3.189760 0.157702 -0.963114
C 0 -3.692779 -0.486747 2.089746
O 0 6.732012 0.404119 0.721145
O 0 1.773406 -1.725123 1.584355
C 0 -0.949720 -3.457753 2.763087
O 0 0.819515 -7.090524 1.163374
O 0 -6.561749 -3.915392 0.523989
O 0 -4.080010 2.690902 -1.651772
O 0 -1.109812 -2.349823 1.878631
O 0 2.162281 0.846505 -0.555547
O 0 2.101609 -3.813398 -1.861136
O 0 -1.277781 -3.325376 -2.912007
O 0 -3.488989 -0.013663 3.422048
H 0 -3.428194 4.982792 1.109537
H 0 -3.108594 3.169118 2.701149
H 0 -1.319955 1.817557 2.992373
H 0 0.277052 5.444069 3.178846
H 0 -2.089637 5.608248 3.024910
H 0 1.437552 6.614452 1.850670
H 0 3.647295 6.012934 2.021367
H 0 2.548767 3.258070 -0.198332
H 0 1.142036 4.615166 -1.430182
H 0 2.644405 7.038082 -0.258649
H 0 -1.251975 6.539907 0.517996
H 0 0.646702 7.829405 -0.212684
H 0 1.893003 6.308033 -2.706423
H 0 -2.291175 3.821796 -0.622310
H 0 -0.684700 0.763693 1.076275
H 0 0.777443 1.697994 1.526154
H 0 0.065924 3.235753 -0.059621
H 0 2.602931 3.133521 2.309878
H 0 2.403358 4.438908 3.543035
H 0 4.261544 3.222961 3.868085
H 0 -4.964481 0.195273 -2.006523
H 0 -6.423465 -0.176210 -0.039368
H 0 -5.779635 -0.318609 2.173607
H 0 -4.787467 3.351895 0.854922
H 0 -5.902655 2.153583 -0.889206
H 0 3.827168 1.710633 -3.305294
H 0 5.919288 -1.095760 -1.412075
H 0 7.007356 1.044289 -1.202107
H 0 6.122523 2.967098 0.019896
H 0 5.524917 2.683234 -2.260511
H 0 -6.520568 -1.845492 -1.530749
H 0 -6.981565 -4.095960 -1.469916
H 0 -5.164661 -5.744281 -0.357825
H 0 -3.671204 -3.862743 0.227779
H 0 -2.803420 -2.311729 -1.250584
H 0 4.555577 -3.477193 -0.968045
H 0 3.713913 -4.301621 2.528213
H 0 2.594888 -2.338245 3.345771
H 0 4.923335 -2.258451 2.569520
H 0 5.619165 -2.118603 0.471945
H 0 -1.129010 -3.916754 -0.514983
H 0 -0.568776 -5.545956 2.723113
H 0 0.765731 -3.761687 0.594980
H 0 1.760964 -5.952743 -0.231366
H 0 -0.849194 -7.003619 -0.558545
H 0 4.604517 2.769798 1.350148
H 0 1.997925 0.335229 -2.528930
H 0 1.803602 2.074710 -2.156732
H 0 3.074208 -2.035952 -2.091045
H 0 1.839877 -2.078427 -0.797507
H 0 3.604455 0.088753 1.755832
H 0 0.220944 -4.894827 -2.081252
H 0 -4.438729 -6.081072 -2.438002
H 0 -2.954302 -4.376065 -3.508850
H 0 -2.927591 -2.616026 -3.868084
H 0 -2.716759 0.913465 -1.264862
H 0 -2.780586 -0.248518 1.510686
H 0 -3.754323 -1.597026 2.155537
H 0 6.058176 0.418955 1.377856
H 0 0.985050 -1.797389 2.089954
H 0 -1.904853 -3.572677 3.324795
H 0 -0.144131 -3.200076 3.486354
H 0 0.977298 -7.829406 0.601299
H 0 -7.007356 -3.114289 0.738382
H 0 -4.555007 2.722931 -2.463512
H 0 -1.856043 -2.522891 1.330401
H 0 1.232276 0.739416 -0.465432
H 0 2.787315 -4.448998 -1.973244
H 0 -0.882150 -3.450987 -3.757032
H 0 -2.706328 -0.430179 3.741744

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1楼2010-03-12 13:29:14

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天堂树

木虫 (正式写手)

应助: 1 (幼儿园)
金币: 2122.6
散金: 1816
红花: 3
帖子: 415
在线: 74.4小时
虫号: 548614
注册: 2008-04-19
专业: 化学

这是频率那部分的部分输出文件

Link1:  Proceeding to internal job step number  2.
---------------------------------------------------------------
#P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G Freq
---------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1,46=1/1,3;
2/40=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3;
4/5=1,7=1/1;
5/5=2,38=6/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1,46=1/3;
99//99;
Leave Link 1 at Tue Jan 05 01:51:17 2010, MaxMem=       0 cpu:    0.0
(Enter E:\G03W\l101.exe)
-------------
cyclodextrin7
-------------
Redundant internal coordinates taken from checkpoint file:
cyclodextrin7.chk
Charge =  0 Multiplicity = 1
C,0,-2.2243221241,4.3655797112,1.0935808172
C,0,-2.5361217513,3.1866624398,2.0379996799
C,0,-1.3071844825,2.6896311741,2.8450820139
O,0,-0.5116817953,3.8272249462,3.3636267063
C,0,-0.2517862488,4.9959304278,2.5662637376
C,0,-1.5377870565,5.481793942,1.8835309062
C,0,2.0405947227,5.556945172,1.7037059142
C,0,3.2848663046,4.6556305272,1.8962553254
O,0,4.0086780946,4.4864915394,0.6114280141
C,0,3.1316859565,4.2268712934,-0.5658359175
C,0,2.2664861475,5.4747237578,-0.8375414129
C,0,2.218212645,6.3579999132,0.4135477997
O,0,0.7949181518,4.7800765362,1.591255618
O,0,-1.3483812172,6.6750620322,1.1272495428
O,0,1.1156560061,7.2909727729,0.1661279135
O,0,2.7752349471,6.2614419418,-1.9391308113
O,0,-1.3983553348,3.9398755858,-0.025448731
O,0,-3.0311316395,2.0250115069,1.2917760769
C,0,-0.4353678099,1.6073630799,2.1974778188
O,0,-0.1192922748,1.7879793793,0.7866596544
C,0,2.9757289397,3.3229965908,2.5791035874
O,0,4.2150267225,2.6652138936,2.8983273852
O,0,3.9379634149,3.9577566946,-1.6963975475
C,0,-3.9390858326,0.0572321539,-0.8014686017
C,0,-5.2280057663,-0.5037060158,-0.1717599216
C,0,-5.4379090279,-0.0116567588,1.2735144077
O,0,-5.3760732754,1.4735558106,1.2737290127
C,0,-4.3025082197,2.139646917,0.6060198535
C,0,-4.112281587,1.5819117567,-0.8139339969
C,0,3.4622772678,1.5648298128,-2.4500106471
O,0,4.2128893504,0.3254434758,-2.7720880533
C,0,5.0292720017,-0.2289312966,-1.7340228927
C,0,6.1286901563,0.7699716221,-1.3397844863
C,0,5.5989731856,2.1904875617,-1.0253026757
C,0,4.5008307283,2.6359994295,-2.0107916306
C,0,-5.7471146202,-2.5421647363,-1.4854930993
C,0,-6.1988202121,-3.9755943496,-1.1786128653
C,0,-5.0044074794,-4.9418768268,-1.0386357216
C,0,-3.6746963453,-4.1978762227,-0.9743073093
C,0,-3.4421504904,-3.1991399824,-2.1277757767
O,0,-4.7165758728,-2.4929561569,-2.4645782275
C,0,3.9900965202,-3.0306651994,-0.1730540066
O,0,3.5210598627,-3.9006690073,0.9252375546
C,0,2.7867728768,-3.3791956718,2.0613064993
C,0,2.5061687293,-1.8765019213,1.956657402
C,0,3.8360873054,-1.1707966137,1.6707356947
C,0,4.4794830204,-1.624526853,0.3127688025
C,0,-1.4555817406,-4.8095670235,-0.2839822077
O,0,-1.8244653327,-4.6974678582,1.1194518905
C,0,-0.7479530533,-4.2627789216,2.018356907
C,0,0.6063441832,-4.3339541436,1.2925222644
C,0,0.7524647906,-5.6780573459,0.5688497932
C,0,-0.3380664145,-5.8230789375,-0.5183210811
O,0,-5.3192354688,-1.9506875303,-0.2012236638
O,0,-2.6260353201,-5.2237342141,-0.9768092157
O,0,1.6291184435,-4.1983411833,2.333564293
O,0,4.1284984357,-0.6013763833,-0.663366501
O,0,5.222586676,2.1300177076,0.3551981643
C,0,2.17223607,1.3025180069,-1.6652919848
C,0,2.9690052339,-2.9582486118,-1.3174756402
O,0,3.6669707285,0.2455624757,1.7335358553
O,0,0.1662288975,-5.6086658944,-1.8648480742
O,0,-5.0411660595,-5.8409621162,-2.1835007877
C,0,-2.8754851686,-3.7847338735,-3.4286634074
O,0,-2.7509778034,-0.3589003408,-0.0631950427
C,0,-4.5542089489,-0.6483216233,2.3375198765
O,0,6.8770779825,0.2835987057,-0.2046000092
O,0,1.5675443655,-1.5203954438,0.9193252295
C,0,-1.1120769077,-2.9031817178,2.6004476251
O,0,0.5890654484,-6.7741581121,1.5116620868
O,0,-7.0806317337,-3.9800594361,-0.0321456359
O,0,-2.9759222216,2.2681936576,-1.4185536822
O,0,-0.9867979443,-1.7956382789,1.6509784218
O,0,2.2797514975,1.4105417992,-0.2286621298
O,0,2.5355427761,-4.297956273,-1.7341024741
O,0,-1.4310807077,-3.8160892852,-3.3740818823
O,0,-5.2408313148,-0.4216088667,3.6022533713
H,0,-3.157426732,4.7832682625,0.6951555022
H,0,-3.3081287744,3.5115285571,2.7472961755
H,0,-1.6765241488,2.2437630706,3.7740075935
H,0,0.0870011006,5.7410798187,3.2932581822
H,0,-2.2245458638,5.7552629714,2.6937502031
H,0,1.9434641662,6.2301529141,2.5666282749
H,0,4.0189026281,5.1899992076,2.5062967624
H,0,2.5065037389,3.3767623274,-0.2995653483
H,0,1.2436116123,5.1402090391,-1.0534448659
H,0,3.1649409461,6.906900582,0.4628793846
H,0,-0.5431369349,6.6282307371,0.5523833121
H,0,1.1860526021,8.098074658,0.7124786858
H,0,2.1465905649,7.0009744975,-2.0775169349
H,0,-1.9593543094,3.4103779179,-0.6561500622
H,0,-0.9429200933,0.6445868726,2.284801498
H,0,0.49666265,1.5588264562,2.7697401039
H,0,-0.3880706582,2.6978134843,0.4639652607
H,0,2.3453429919,2.7116955284,1.9309855788
H,0,2.4050475946,3.5328105355,3.4953277395
H,0,4.1901557334,1.7237230389,2.580006546
H,0,-3.8598808723,-0.3209410288,-1.8271140997
H,0,-6.0631473041,-0.1045862567,-0.768811004
H,0,-6.4731015448,-0.2028753839,1.5657922268
H,0,-4.6206176873,3.1840482305,0.571459547
H,0,-5.0174897213,1.8234789002,-1.3843153526
H,0,3.1201560287,1.8589403989,-3.4474799293
H,0,5.4862279565,-1.1227684327,-2.1731090492
H,0,6.8133620407,0.8221087123,-2.1927937257
H,0,6.426313546,2.9055532446,-1.142928988
H,0,5.0424857809,2.8684734783,-2.9339133999
H,0,-6.5677012667,-1.9416672154,-1.8888365407
H,0,-6.7932557883,-4.336679129,-2.0197130292
H,0,-5.1312764299,-5.5142149112,-0.1116393607
H,0,-3.6345904332,-3.6711988072,-0.0198112331
H,0,-2.7445904469,-2.4197058219,-1.8040294441
H,0,4.8607708126,-3.5957043009,-0.529711119
H,0,3.4043223896,-3.5563689439,2.9481894771
H,0,2.1444867421,-1.5324926983,2.9340066181
H,0,4.5304722948,-1.4437895806,2.4741931324
H,0,5.5652115092,-1.6302830057,0.4294666401
H,0,-1.1364506579,-3.8278934761,-0.659269811
H,0,-0.7242521682,-4.990480415,2.8356455832
H,0,0.7115681553,-3.5201396632,0.5782117359
H,0,1.7428848418,-5.7216582141,0.1093903467
H,0,-0.7462095907,-6.8342405141,-0.4688517917
H,0,4.9707931742,3.0169206911,0.7206392029
H,0,1.8283149878,0.3031493833,-1.9523423789
H,0,1.4288288673,2.0363429359,-2.0147114125
H,0,3.3965628893,-2.4346116571,-2.1767297056
H,0,2.0726048248,-2.435780568,-0.996830268
H,0,3.3633809426,0.6040973994,0.8439271508
H,0,0.9988080676,-5.058252378,-1.8673318164
H,0,-4.2696978098,-6.4430224397,-2.1218412255
H,0,-3.3178075308,-4.7610639089,-3.6423186071
H,0,-3.1421440359,-3.0997935808,-4.2383030232
H,0,-2.148706796,0.4058492621,0.0925408617
H,0,-3.5572044527,-0.2064358041,2.3311581923
H,0,-4.4739528023,-1.7217510931,2.1208666175
H,0,6.4814492703,0.7527596214,0.5745729899
H,0,0.620315155,-1.4934647423,1.2300254181
H,0,-2.1361615256,-2.9478093429,2.9861972986
H,0,-0.4322007666,-2.6626797082,3.4207199336
H,0,1.2574470152,-6.6635816318,2.2204859979
H,0,-6.6783227785,-3.4177768561,0.6636369044
H,0,-2.8751327494,2.0353318025,-2.3618172193
H,0,-1.7579318879,-1.6580553411,1.0521330599
H,0,1.3697585186,1.3578320503,0.1914176732
H,0,3.2883157982,-4.852786949,-2.0152533081
H,0,-1.0706555771,-4.6355716321,-2.9522771982
H,0,-4.693707782,-0.7340808789,4.3489430755
Recover connectivity data from disk.
                  Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom       1          2          3          4          5          6          7          8          9       10
IAtWgt=       12       12       12       16       12       12       12       12       16       12
AtmWgt=  12.0000000  12.0000000  12.0000000  15.9949146  12.0000000  12.0000000  12.0000000  12.0000000  15.9949146  12.0000000
NucSpn=          0          0          0          0          0          0          0          0          0          0
AtZEff=  -3.6000000  -3.6000000  -3.6000000  -5.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -5.6000000  -3.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000

  Atom       11       12       13       14       15       16       17       18       19       20
IAtWgt=       12       12       16       16       16       16       16       16       12       16
AtmWgt=  12.0000000  12.0000000  15.9949146  15.9949146  15.9949146  15.9949146  15.9949146  15.9949146  12.0000000  15.9949146
NucSpn=          0          0          0          0          0          0          0          0          0          0
AtZEff=  -3.6000000  -3.6000000  -5.6000000  -5.6000000  -5.6000000  -5.6000000  -5.6000000  -5.6000000  -3.6000000  -5.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000

  Atom       21       22       23       24       25       26       27       28       29       30
IAtWgt=       12       16       16       12       12       12       16       12       12       12
AtmWgt=  12.0000000  15.9949146  15.9949146  12.0000000  12.0000000  12.0000000  15.9949146  12.0000000  12.0000000  12.0000000
NucSpn=          0          0          0          0          0          0          0          0          0          0
AtZEff=  -3.6000000  -5.6000000  -5.6000000  -3.6000000  -3.6000000  -3.6000000  -5.6000000  -3.6000000  -3.6000000  -3.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000

  Atom       31       32       33       34       35       36       37       38       39       40
IAtWgt=       16       12       12       12       12       12       12       12       12       12

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AtmWgt=  15.9949146  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000
NucSpn=          0          0          0          0          0          0          0          0          0          0
AtZEff=  -5.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000

  Atom       41       42       43       44       45       46       47       48       49       50
IAtWgt=       16       12       16       12       12       12       12       12       16       12
AtmWgt=  15.9949146  12.0000000  15.9949146  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  15.9949146  12.0000000
NucSpn=          0          0          0          0          0          0          0          0          0          0
AtZEff=  -5.6000000  -3.6000000  -5.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -5.6000000  -3.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000

  Atom       51       52       53       54       55       56       57       58       59       60
IAtWgt=       12       12       12       16       16       16       16       16       12       12
AtmWgt=  12.0000000  12.0000000  12.0000000  15.9949146  15.9949146  15.9949146  15.9949146  15.9949146  12.0000000  12.0000000
NucSpn=          0          0          0          0          0          0          0          0          0          0
AtZEff=  -3.6000000  -3.6000000  -3.6000000  -5.6000000  -5.6000000  -5.6000000  -5.6000000  -5.6000000  -3.6000000  -3.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000

  Atom       61       62       63       64       65       66       67       68       69       70
IAtWgt=       16       16       16       12       16       12       16       16       12       16
AtmWgt=  15.9949146  15.9949146  15.9949146  12.0000000  15.9949146  12.0000000  15.9949146  15.9949146  12.0000000  15.9949146
NucSpn=          0          0          0          0          0          0          0          0          0          0
AtZEff=  -5.6000000  -5.6000000  -5.6000000  -3.6000000  -5.6000000  -3.6000000  -5.6000000  -5.6000000  -3.6000000  -5.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000

  Atom       71       72       73       74       75       76       77       78       79       80
IAtWgt=       16       16       16       16       16       16       16          1          1          1
AtmWgt=  15.9949146  15.9949146  15.9949146  15.9949146  15.9949146  15.9949146  15.9949146 1.0078250 1.0078250 1.0078250
NucSpn=          0          0          0          0          0          0          0          1          1          1
AtZEff=  -5.6000000  -5.6000000  -5.6000000  -5.6000000  -5.6000000  -5.6000000  -5.6000000  -1.0000000  -1.0000000  -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460

  Atom       81       82       83       84       85       86       87       88       89       90
IAtWgt=          1          1          1          1          1          1          1          1          1          1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn=          1          1          1          1          1          1          1          1          1          1
AtZEff=  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460

  Atom       91       92       93       94       95       96       97       98       99       100
IAtWgt=          1          1          1          1          1          1          1          1          1          1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn=          1          1          1          1          1          1          1          1          1          1
AtZEff=  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460

  Atom    101       102       103       104       105       106       107       108       109       110
IAtWgt=          1          1          1          1          1          1          1          1          1          1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn=          1          1          1          1          1          1          1          1          1          1
AtZEff=  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460

  Atom    111       112       113       114       115       116       117       118       119       120
IAtWgt=          1          1          1          1          1          1          1          1          1          1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn=          1          1          1          1          1          1          1          1          1          1
AtZEff=  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460

  Atom    121       122       123       124       125       126       127       128       129       130
IAtWgt=          1          1          1          1          1          1          1          1          1          1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn=          1          1          1          1          1          1          1          1          1          1
AtZEff=  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460

  Atom    131       132       133       134       135       136       137       138       139       140
IAtWgt=          1          1          1          1          1          1          1          1          1          1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn=          1          1          1          1          1          1          1          1          1          1
AtZEff=  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460

  Atom    141       142       143       144       145       146       147
IAtWgt=          1          1          1          1          1          1          1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn=          1          1          1          1          1          1          1
AtZEff=  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
Leave Link  101 at Tue Jan 05 01:51:18 2010, MaxMem= 6291456 cpu:    1.0
(Enter E:\G03W\l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------

The electronic state of the initial guess is 1-A.
Leave Link  401 at Tue Jan 05 01:51:47 2010, MaxMem= 6291456 cpu:    8.0
(Enter E:\G03W\l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
   1259645 words used for storage of precomputed grid.
IEnd= 3541170 IEndB= 3541170 NGot= 6291456 MDV= 3461649
LenX= 3461649
Fock matrices will be formed incrementally for  20 cycles.

Cycle 1  Pass 1  IDiag  1:
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       8193
NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
Petite list used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
CoulSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
PrismC:  NFx=    2048 NFxT=       6 NFxU=       6.
CalDSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
E= -4273.80338263179
DIIS: error= 6.00D-09 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -4273.80338263179    IErMin= 1 ErrMin= 6.00D-09
ErrMax= 6.00D-09 EMaxC= 1.00D-01 BMatC= 5.05D-14 BMatP= 5.05D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.100D+01
Coeff:    0.100D+01
Gap=    0.231 Goal= None Shift= 0.000
RMSDP=8.82D-10 MaxDP=5.45D-08             OVMax= 3.91D-08

SCF Done:  E(RB+HF-LYP) =  -4273.80338263    A.U. after 1 cycles
         Convg  = 0.8820D-09          -V/T =  2.0054
         S**2 = 0.0000
KE= 4.250743779223D+03 PE=-4.400985556777D+04 EE= 1.849184653282D+04
Leave Link  502 at Tue Jan 05 02:03:22 2010, MaxMem= 6291456 cpu:    695.0
(Enter E:\G03W\l801.exe)
Range of M.O.s used for correlation:    1 833
NBasis= 833 NAE= 301 NBE= 301 NFC=    0 NFV=    0
NROrb= 833 NOA= 301 NOB= 301 NVA= 532 NVB= 532
Leave Link  801 at Tue Jan 05 02:03:22 2010, MaxMem= 6291456 cpu:    0.0
(Enter E:\G03W\l1101.exe)
Using compressed storage, NAtomX= 147.
Not enough memory, short by    1151338 words.
Error termination via Lnk1e in E:\G03W\l1101.exe at Tue Jan 05 02:03:38 2010.
Job cpu time:  0 days  0 hours 12 minutes 21.0 seconds.
File lengths (MBytes):  RWF= 1565 Int=    0 D2E=    0 Chk=    63 Scr=    1

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3楼2010-03-12 13:33:02

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zhangmt

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小木虫(金币+0.5):给个红包，谢谢回帖交流
yjcmwgk(金币+3): 2010-03-12 17:27

Not enough memory, short by 1151338 words.
难道你不看英文啊。内存不够啊。
再说了，这个大体系不算小，用的基组也不算很小，你还在windows下面做，出错那是再正常不过了，以后出错的机会多了去了。忠告一点：赶紧改在linux下面做吧。

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一群自以为正义凛然的年轻人将一切不能以科学解释的事情定性为封建迷信并大刀阔斧地进行消灭，其实这是修养不足学识浅薄的一种体现，也是可恶的偏执和愚蠢的自以

4楼2010-03-12 14:26:45

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引用回帖:

Originally posted by zhangmt at 2010-03-12 14:26:45:
Not enough memory, short by 1151338 words.
难道你不看英文啊。内存不够啊。
再说了，这个大体系不算小，用的基组也不算很小，你还在windows下面做，出错那是再正常不过了，以后出错的机会多了去了。忠告 ...

非常感谢！

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5楼2010-03-14 12:44:21

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