|
|
老师，我在计算反应优化产物结构时，遇到了 Error termination in NtrErr: NtrErr Called from FileIO的问题，学习论坛中的帖子后，增大了运行内存，并加了scf=qc，将高斯版本由D换为B，这是之前报错的log文件部分内容，恳请各位老师能不能指导一下，看看问题出在哪里，谢谢！
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
30-Jul-2024
******************************************
%chk=ts0613-f-irc-p2.chk
%nprocshared=128
Will use up to 128 processors via shared memory.
%mem=128GB
------------------------------------------
#p opt freq 6-311+g(d) m062x int=ultrafine
Leave Link 103 at Tue Jul 30 15:37:01 2024, MaxMem= 17179869184 cpu: 450.3
(Enter /work/share/act0qnn1ue/soft/g09/l202.exe)
Stoichiometry C20H27O4P
Framework group C1[X(C20H27O4P)]
Deg. of freedom 150
Full point group C1 NOp 1
RotChk: IX=3 Diff= 3.49D-01
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.010037 0.126863 -1.173407
2 8 0 1.358751 0.709406 -1.804486
3 8 0 -0.797734 1.418742 -0.740078
4 8 0 0.468739 -0.448105 0.263246
5 6 0 2.423068 1.194956 -1.050855
6 6 0 3.671861 0.644580 -1.299462
7 6 0 2.235232 2.179065 -0.091141
8 6 0 4.760021 1.084113 -0.556561
9 1 0 3.765399 -0.130867 -2.050458
10 6 0 3.333766 2.604985 0.650087
11 1 0 1.245425 2.588998 0.073720
12 6 0 4.593400 2.059412 0.423442
13 1 0 5.738418 0.654073 -0.736984
14 1 0 3.200803 3.370209 1.406403
15 1 0 5.443351 2.396145 1.005423
16 6 0 1.510406 -1.361331 0.395917
17 6 0 2.424252 -1.116027 1.411675
18 6 0 1.631346 -2.457211 -0.447925
19 6 0 3.491861 -1.987033 1.581558
20 1 0 2.298654 -0.235735 2.031644
21 6 0 2.712699 -3.316512 -0.269267
22 1 0 0.897743 -2.624069 -1.228631
23 6 0 3.641898 -3.086371 0.739349
24 1 0 4.214424 -1.799412 2.367476
25 1 0 2.821174 -4.173945 -0.923565
26 1 0 4.479261 -3.761658 0.870924
27 6 0 -2.229891 1.334947 -0.540627
28 1 0 -2.664283 0.882590 -1.432517
29 1 0 -2.558133 2.373787 -0.467388
30 6 0 -2.583364 0.558030 0.720330
31 1 0 -2.221744 -0.471865 0.590810
32 6 0 -4.106967 0.503202 0.886970
33 1 0 -4.488916 1.518751 1.057218
34 1 0 -4.333067 -0.059390 1.798003
35 6 0 -4.860158 -0.140777 -0.278934
36 1 0 -4.844525 0.516004 -1.155655
37 1 0 -4.348733 -1.063138 -0.581232
38 6 0 -6.313699 -0.454542 0.068493
39 1 0 -6.809830 0.461210 0.409752
40 1 0 -6.339031 -1.149035 0.915336
41 6 0 -7.081243 -1.049237 -1.108359
42 1 0 -8.114391 -1.279897 -0.840877
43 1 0 -7.102998 -0.356032 -1.953280
44 1 0 -6.611787 -1.973796 -1.454198
45 6 0 -1.887335 1.166065 1.944132
46 1 0 -0.838518 1.350364 1.698595
47 1 0 -2.336280 2.144554 2.156531
48 6 0 -1.949796 0.279121 3.185151
49 1 0 -1.387695 0.721869 4.009903
50 1 0 -2.972310 0.125994 3.535961
51 1 0 -1.515115 -0.702457 2.977230
52 8 0 -0.688755 -0.812893 -2.051544
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3603674 0.1151015 0.1083745
Leave Link 202 at Tue Jul 30 15:37:01 2024, MaxMem= 17179869184 cpu: 7.4
(Enter /work/share/act0qnn1ue/soft/g09/l301.exe)
Standard basis: 6-311+G(d) (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 664 symmetry adapted cartesian basis functions of A symmetry.
There are 639 symmetry adapted basis functions of A symmetry.
639 basis functions, 1049 primitive gaussians, 664 cartesian basis functions
97 alpha electrons 97 beta electrons
nuclear repulsion energy 2513.7456658804 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Jul 30 15:37:01 2024, MaxMem= 17179869184 cpu: 1.6
(Enter /work/share/act0qnn1ue/soft/g09/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.
NBasis= 639 RedAO= T EigKep= 1.30D-06 NBF= 639
NBsUse= 639 1.00D-06 EigRej= -1.00D+00 NBFU= 639
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 640 641 643 643 643 MxSgAt= 52 MxSgA2= 52.
Leave Link 302 at Tue Jul 30 15:37:02 2024, MaxMem= 17179869184 cpu: 161.9
(Enter /work/share/act0qnn1ue/soft/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Jul 30 15:37:03 2024, MaxMem= 17179869184 cpu: 29.8
(Enter /work/share/act0qnn1ue/soft/g09/l401.exe)
Lowest energy guess from the checkpoint file: "EHDPi-ts0613-f-irc-p2.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999985 0.005283 0.000232 -0.001055 Ang= 0.62 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.992771 -0.119223 -0.002814 0.013544 Ang= -13.79 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 6.31D-02
Max alpha theta= 44.693 degrees.
Operation on file out of range.
FileIO: IOper= 1 IFilNo(1)= -526 Len= 408321 IPos= 0 Q= 47906238715208
dumping /fiocom/, unit = 1 NFiles = 83 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 35738112 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
Base 6867136 6366208 3999232 474112 183296 3183616
End 6867456 6662656 4002816 476160 184320 3184640
End1 6867456 6662656 4002816 476160 184320 3184640
Wr Pntr 6867136 6364160 3998720 474112 183296 3183616
Rd Pntr 6867136 6364160 3998720 474112 183296 3183616
Length 320 296448 3584 2048 1024 1024
Number 0 0 0 0 0 0
Base 3389440 3395584 3587584 487424 7276032 6252032
End 3394560 3396096 3589632 488448 7683584 6362112
End1 3394560 3396096 3589632 488448 7683584 6362112
Wr Pntr 3389440 3395584 3587584 487424 6867136 6358528
Rd Pntr 3389440 3395584 3587584 487424 6867136 6358528
Length 5120 512 2048 1024 407552 110080
Number 0 0 501 502 503 508
Base 8908288 26499437 43520 468992 180224 488448
End 26084864 35738112 44520 474055 180693 488478
End1 26084864 35738112 44544 474112 180736 488960
Wr Pntr 9316609 26499437 43520 468992 180224 488448
Rd Pntr 8970271 26499437 43520 468992 180224 488448
Length 17176576 9238675 1000 5063 469 30
Number 511 514 515 516 517 518
Base 317952 1921024 1102848 488960 3148800 2534912
End 355629 2125504 1920768 1102400 3182028 3148352
End1 355840 2125824 1921024 1102848 3182080 3148800
Wr Pntr 317952 1921024 1102848 488960 3148800 2534912
Rd Pntr 317952 2125504 1102848 488960 3148800 2534912
Length 37677 204480 817920 613440 33228 613440
Number 520 521 522 523 524 526
Base 486912 463872 6364160 3182080 3590656 5435392
End 486922 463907 6364799 3183358 3998977 5843074
End1 487424 464384 6365184 3183616 3999232 5843456
Wr Pntr 486912 463872 6364798 3182080 3998977 5435392
Rd Pntr 486912 463872 6364160 3182080 3998977 5435392
Length 10 35 639 1278 408321 407682
Number 528 530 532 534 536 538
Base 4002816 3184640 4207616 4820992 5025792 5230592
End 4207296 3389120 4412096 5025472 5230272 5435072
End1 4207616 3389440 4412416 5025792 5230592 5435392
Wr Pntr 4002816 3184640 4207616 4820992 5230272 5435072
Rd Pntr 4002816 3184640 4207616 4820992 5025792 5230592
Length 204480 204480 204480 204480 204480 204480
Number 551 552 559 561 562 563
Base 461824 460800 75264 462336 454144 3394560
End 461862 460832 75266 462337 460764 3395199
End1 462336 461312 75776 462848 460800 3395584
Wr Pntr 461824 460800 75264 462336 454144 3394560
Rd Pntr 461862 460800 75264 462336 460764 3394560
Length 38 32 2 1 6620 639
Number 565 571 575 577 579 580
Base 476160 6662656 185856 76288 461312 72192
End 476398 6867136 317507 76340 461364 73495
End1 476672 6867136 317952 76800 461824 73728
Wr Pntr 476160 6662656 185856 76288 461312 72192
Rd Pntr 476160 6662656 185856 76340 461312 72192
Length 238 204480 131651 52 52 1303
Number 581 582 583 584 598 603
Base 73728 6362112 75776 476672 76800 3589632
End 75103 6364029 75829 476984 76803 3589633
End1 75264 6364160 76288 477184 77312 3590144
Wr Pntr 73728 6362112 75776 476672 76800 3589632
Rd Pntr 73728 6362112 75776 476672 76800 3589632
Length 1375 1917 53 312 3 1
Number 605 606 619 634 665 670
Base 3590144 6365184 477184 26084864 180736 464384
End 3590145 6365823 484725 26499437 183197 468973
End1 3590656 6366208 484864 26499437 183296 468992
Wr Pntr 3590144 6365823 477184 26084864 180736 464384
Rd Pntr 3590144 6365184 477184 26084864 180736 468973
Length 1 639 7541 414573 2461 4589
Number 672 674 685 695 698 701
Base 41984 184320 2125824 484864 463360 355840
End 42347 184820 2534145 486504 463672 453817
End1 42496 184832 2534400 486912 463872 454144
Wr Pntr 41984 184320 2125824 484864 463360 355840
Rd Pntr 41984 184320 2534145 484864 463360 355840
Length 363 500 408321 1640 312 97977
Number 729 742 761 783 989 991
Base 7683584 2534400 462848 3396096 44544 65536
End 8907908 2534432 462849 3587212 64544 72098
End1 8908288 2534912 463360 3587584 65024 72192
Wr Pntr 7683584 2534400 462848 3396096 44544 65536
Rd Pntr 7683584 2534400 462848 3396096 44544 72098
Length 1224324 32 1 191116 20000 6562
Number 992 993 994 995 996 997
Base 65024 43008 40448 42496 41472 184832
End 65033 43208 40478 42516 41672 185842
End1 65536 43520 40960 43008 41984 185856
Wr Pntr 65024 43008 40448 42496 41472 184832
Rd Pntr 65033 43208 40478 42516 41672 185842
Length 9 200 30 20 200 1010
Number 998 999 2551 2556 9999
Base 40960 77312 6867456 4412416 5843456
End 41160 179816 7275777 4820737 6251777
End1 41472 180224 7276032 4820992 6252032
Wr Pntr 40960 77312 7275777 4820737 6251777
Rd Pntr 41160 79816 7275777 4820737 6251777
Length 200 102504 408321 408321 408321
dumping /fiocom/, unit = 2 NFiles = 52 SizExt = 0 WInBlk = 512
defal = F LstWrd = 3854336 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
Base 1905262 455251 1894524 1902704 1486203 3445570
End 2107238 457170 1895163 1903984 1486842 3854336
End1 2107238 457170 1895163 1903984 1486842 3854336
Wr Pntr 1905262 455251 1894524 1902704 1486203 3445570
Rd Pntr 1905262 455251 1894524 1902704 1486203 3445570
Length 201976 1919 639 1280 639 408766
Number 501 502 503 508 511 520
Base 866130 867130 2108101 40448 876782 946755
End 867130 872193 2108570 40478 914459 946765
End1 867130 872193 2108570 40478 914459 946765
Wr Pntr 866130 867130 2108101 40448 876782 946755
Rd Pntr 866130 867130 2108101 40448 876782 946755
Length 1000 5063 469 30 37677 10
Number 521 522 524 526 528 530
Base 1078486 1903986 1486842 1078521 2208214 2412694
End 1078521 1905262 1894524 1486203 2412694 2617174
End1 1078521 1905262 1894524 1486203 2412694 2617174
Wr Pntr 1078486 1903986 1486842 1078521 2208214 2412694
Rd Pntr 1078486 1905262 1486842 1078521 2208214 2412694
Length 35 1276 407682 407682 204480 204480
Number 532 534 536 538 551 552
Base 2617174 2821654 457170 661650 946797 946765
End 2821654 3026134 661650 866130 946835 946797
End1 2821654 3026134 661650 866130 946835 946797
Wr Pntr 2617174 2821654 457170 661650 946797 946765
Rd Pntr 2617174 2821654 661650 866130 946797 946765
Length 204480 204480 204480 204480 38 32
Number 561 562 563 565 575 577
Base 940082 940083 3026134 3026773 946835 946703
End 940083 946703 3026773 3027011 1078486 946755
End1 940083 946703 3026773 3027011 1078486 946755
Wr Pntr 940082 940083 3026134 3026773 946835 946703
Rd Pntr 940082 940083 3026134 3026773 946835 946703
Length 1 6620 639 238 131651 52
Number 579 580 581 582 583 584
Base 2206859 2206911 3027011 3028386 3030303 916920
End 2206911 2208214 3028386 3030303 3030356 917232
End1 2206911 2208214 3028386 3030303 3030356 917232
Wr Pntr 2206859 2206911 3027011 3028386 3030303 916920
Rd Pntr 2206859 2206911 3027011 3028386 3030303 916920
Length 52 1303 1375 1917 53 312
Number 603 605 619 634 665 670
Base 1903985 1903984 1895163 40678 914459 872193
End 1903986 1903985 1902704 455251 916920 876782
End1 1903986 1903985 1902704 455251 916920 876782
Wr Pntr 1903985 1903984 1895163 40678 914459 872193
Rd Pntr 1903985 1903984 1895163 455251 914459 876782
Length 1 1 7541 414573 2461 4589
Number 672 674 695 698 701 780
Base 2107238 2107601 917232 2108570 2108882 3030356
End 2107601 2108101 918872 2108882 2206859 3445570
End1 2107601 2108101 918872 2108882 2206859 3445570
Wr Pntr 2107238 2107601 917232 2108570 2108882 3030356
Rd Pntr 2107238 2107601 917232 2108570 2108882 3445570
Length 363 500 1640 312 97977 415214
Number 989 993 997 998
Base 918872 938872 939072 40478
End 938872 939072 940082 40678
End1 938872 939072 940082 40678
Wr Pntr 918872 938872 939072 40478
Rd Pntr 918872 938872 939072 40678
Length 20000 200 1010 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 40448
End 65536
End1 65536
Wr Pntr 40448
Rd Pntr 40448
Length 25088
Error termination in NtrErr:
NtrErr Called from FileIO.
|
|
发表于 Post on 2024-7-31 16:38:11
收藏 Add to favorites
发表于 Post on 2024-8-1 06:26:54