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本帖最后由 @future 于 2021-8-15 10:25 编辑
各位老师，前辈们好！我在对复合物进行优化时，出现Operation on file out of range错误，重新提交后也没能成功，求助了身边的师兄师姐，还是没有解决问题，所以向各位老师，前辈请教，如何解决这个问题？（输出文件和部分log文件如下）输出文件：
---------------------------------------------------------------------
%mem=50GB
%nprocshared=10
%chk=2.chk
#p opt freq b3lyp/6-311++g(d,p) em=gd3bj
2.chk
0 1
C -4.52541100 1.38027400 -0.16741300
H -3.66411300 1.54101100 -0.82438900
H -4.91350400 2.35319000 0.14110400
C -4.08201200 0.60311300 1.05574400
H -3.28548200 1.14756900 1.58045100
H -4.92841100 0.44937400 1.73956200
O -3.59298300 -0.65588900 0.60056000
C -3.11926700 -1.49773900 1.62944600
H -2.41917400 -0.95003800 2.27517600
H -3.94706400 -1.86303500 2.25542000
C -2.40900000 -2.67351800 0.99610400
H -2.02912100 -3.33268500 1.78818200
H -3.10000900 -3.24860000 0.36534600
O -1.33406200 -2.17833100 0.21042300
C -0.41181100 -3.17520400 -0.22221700
H 0.15190700 -3.55114900 0.64082300
H -0.95167800 -4.01349000 -0.68342000
C 0.52614900 -2.57134600 -1.24225800
H 1.17612700 -3.36625400 -1.64029700
H -0.05695600 -2.15891900 -2.07747700
O 1.28836500 -1.55784600 -0.62654000
C 2.01318800 -0.77211600 -1.56269900
H 2.71045600 -1.40314300 -2.13170200
H 1.31233900 -0.29931600 -2.26387700
C 2.78145700 0.30304600 -0.83504400
H 3.14494500 1.03756300 -1.56949200
H 2.11382900 0.82083700 -0.13664200
O 3.87463300 -0.27971300 -0.14709300
C 4.57016000 0.65054700 0.65704000
H 4.89340300 1.51627100 0.05985700
H 3.91700200 1.01873700 1.46322300
---------------------------------------------------------------------
部分log文件：
Rotational constants (GHZ): 0.0892566 0.0415605 0.0360168
Leave Link 202 at Thu Jul 29 08:49:25 2021, MaxMem= 6710886400 cpu: 0.0
(Enter /home/wangwanghuai/soft/g09/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 1247 symmetry adapted cartesian basis functions of A symmetry.
There are 1208 symmetry adapted basis functions of A symmetry.
1208 basis functions, 1854 primitive gaussians, 1247 cartesian basis functions
155 alpha electrons 155 beta electrons
nuclear repulsion energy 4923.3934300201 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141
NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6Disp: Grimme-D3(BJ) Dispersion energy= -0.1548644451 Hartrees.
Nuclear repulsion after empirical dispersion term = 4923.2385655750 Hartrees.
Leave Link 301 at Thu Jul 29 08:49:25 2021, MaxMem= 6710886400 cpu: 0.4
(Enter /home/wangwanghuai/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= 1208 RedAO= T EigKep= 1.15D-06 NBF= 1208
NBsUse= 1206 1.00D-06 EigRej= 2.80D-07 NBFU= 1206
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 1078 1087 1096 1113 1115 MxSgAt= 89 MxSgA2= 89.
Leave Link 302 at Thu Jul 29 08:49:29 2021, MaxMem= 6710886400 cpu: 35.0
(Enter /home/wangwanghuai/soft/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Jul 29 08:49:29 2021, MaxMem= 6710886400 cpu: 2.4
(Enter /home/wangwanghuai/soft/g09/l401.exe)
Lowest energy guess from the checkpoint file: "2tp-phgas-of.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999973 -0.002902 -0.004266 -0.005175 Ang= -0.84 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999159 0.013722 0.018126 0.034134 Ang= 4.70 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 2.51D-01
Max alpha theta= 13.921 degrees.
Operation on file out of range.
FileIO: IOper= 1 IFilNo(1)= -526 Len= 1456848 IPos= 0 Q= 47277885125960
dumping /fiocom/, unit = 1 NFiles = 82 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 121576960 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
Base 23691900 949248 11292672 10551808 185856 22044672
End 23692288 950272 11293184 10553344 187392 22961664
End1 23692288 950272 11293184 10553344 187392 22961664
Wr Pntr 23691900 949248 11292672 10551808 185856 22044672
Rd Pntr 23691900 949248 11292672 10551808 185856 22044672
Length 388 1024 512 1536 1536 916992
Number 0 0 0 0 0 0
Base 11840000 13302272 11283968 927232 20036608 29521408
End 11844096 13469184 11288064 931328 20584448 61655904
End1 11844096 13469184 11288064 931328 20584448 61655904
Wr Pntr 11840000 13302272 11283968 927232 20581888 30978256
Rd Pntr 11840000 13302272 11283968 927232 20581888 29708648
Length 4096 166912 4096 4096 547840 32134496
Number 0 501 502 503 508 511
Base 63124619 43520 918528 180224 950272 502784
End 121576960 44520 924445 181026 950302 611131
End1 121576960 44544 924672 181248 950784 611328
Wr Pntr 63124619 43520 918528 180224 950272 502784
Rd Pntr 63124619 43520 918528 180224 950272 502784
Length 58452341 1000 5917 802 30 108347
Number 514 515 516 517 518 520
Base 6062592 3141632 950784 10441728 8250880 948736
End 6792828 6062576 3141492 10549240 10441588 948746
End1 6793216 6062592 3141632 10549248 10441728 949248
Wr Pntr 6062592 3141632 950784 10441728 8250880 948736
Rd Pntr 6792828 3141632 950784 10441728 8250880 948736
Length 730236 2920944 2190708 107512 2190708 10
Number 521 522 523 524 526 528
Base 908800 11288064 10549248 14930432 20584448 13469184
End 908835 11289270 10551660 16387280 22040088 14199420
End1 909312 11289600 10551808 16387584 22040576 14199808
Wr Pntr 908800 11289269 10549248 16387280 20584448 13469184
Rd Pntr 908800 11288064 10549248 16387280 20584448 13469184
Length 35 1206 2412 1456848 1455640 730236
Number 530 532 534 536 538 551
Base 10553344 14199808 16387584 17118208 17848832 906240
End 11283580 14930044 17117820 17848444 18579068 906278
End1 11283968 14930432 17118208 17848832 18579456 906752
Wr Pntr 10553344 14199808 16387584 17848444 18579068 906240
Rd Pntr 10553344 14199808 16387584 17118208 17848832 906278
Length 730236 730236 730236 730236 730236 38
Number 552 559 561 562 563 565
Base 905216 74752 906752 898048 11291136 76288
End 905246 74754 906753 905075 11292344 76772
End1 905728 75264 907264 905216 11292672 76800
Wr Pntr 905216 74752 906752 898048 11291136 76288
Rd Pntr 905216 74752 906752 905075 11291136 76288
Length 30 2 1 7027 1208 484
Number 571 575 577 579 580 581
Base 22961664 190464 75776 905728 72192 924672
End 23691900 502765 75828 905817 74647 927199
End1 23691900 502784 76288 906240 74752 927232
Wr Pntr 22961664 190464 75776 905728 72192 924672
Rd Pntr 22961664 190464 75828 905728 72192 924672
Length 730236 312301 52 89 2455 2527
Number 582 583 584 598 603 605
Base 22040576 75264 931328 76800 11844096 11844608
End 22044200 75354 931862 76803 11844097 11844609
End1 22044672 75776 932352 77312 11844608 11845120
Wr Pntr 22040576 75264 931328 76800 11844096 11844608
Rd Pntr 22040576 75264 931328 76800 11844096 11844608
Length 3624 90 534 3 1 1
Number 606 619 634 665 670 672
Base 11289600 932352 61655904 181248 909312 41984
End 11290806 945221 63124619 185428 918285 42347
End1 11291136 945664 63124619 185856 918528 42496
Wr Pntr 11290806 932352 61655904 181248 909312 41984
Rd Pntr 11289600 932352 61655904 181248 918285 41984
Length 1206 12869 1468715 4180 8973 363
Number 674 685 695 698 701 729
Base 187392 11845120 945664 907776 611328 23692288
End 188225 13301968 948451 908310 897561 28064040
End1 188416 13302272 948736 908800 898048 28064256
Wr Pntr 187392 11845120 945664 907776 611328 23692288
Rd Pntr 187392 13301968 945664 907776 611328 23692288
Length 833 1456848 2787 534 286233 4371752
Number 742 761 783 989 991 992
Base 8250368 907264 11293184 44544 65536 65024
End 8250400 907265 11839560 64544 72098 65033
End1 8250880 907776 11840000 65024 72192 65536
Wr Pntr 8250368 907264 11293184 44544 65536 65024
Rd Pntr 8250368 907264 11293184 44544 72098 65033
Length 32 1 546376 20000 6562 9
Number 993 994 995 996 997 998
Base 43008 40448 42496 41472 188416 40960
End 43208 40478 42516 41672 190092 41160
End1 43520 40960 43008 41984 190464 41472
Wr Pntr 43008 40448 42496 41472 188416 40960
Rd Pntr 43208 40478 42516 41672 190092 41160
Length 200 30 20 200 1676 200
Number 999 2551 2556 9999
Base 77312 6793216 28064256 18579456
End 179816 8250064 29521104 20036304
End1 180224 8250368 29521408 20036608
Wr Pntr 77312 8250064 29521104 20036304
Rd Pntr 79816 8250064 29521104 20036304
Length 102504 1456848 1456848 1456848
dumping /fiocom/, unit = 2 NFiles = 52 SizExt = 0 WInBlk = 512
defal = F LstWrd = 14719488 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
Base 6375572 1509393 6359083 11779313 3446595 14719161
End 7103487 1513015 6360291 13249236 4903443 14719488
End1 7103487 1513015 6360291 13249236 4903443 14719488
Wr Pntr 6375572 1509393 6359083 11779313 3446595 14719161
Rd Pntr 6375572 1509393 6359083 11779313 3446595 14719161
Length 727915 3622 1208 1469923 1456848 327
Number 501 502 503 508 511 520
Base 2973487 2974487 7104683 40448 2989377 3134181
End 2974487 2980404 7105485 40478 3097724 3134191
End1 2974487 2980404 7105485 40478 3097724 3134191
Wr Pntr 2973487 2974487 7104683 40448 2989377 3134181
Rd Pntr 2973487 2974487 7104683 40448 2989377 3134181
Length 1000 5917 802 30 108347 10
Number 521 522 524 526 528 530
Base 3446560 6373162 4903443 10323673 7394796 8125032
End 3446595 6375572 6359083 11779313 8125032 8855268
End1 3446595 6375572 6359083 11779313 8125032 8855268
Wr Pntr 3446560 6373162 4903443 10323673 7394796 8125032
Rd Pntr 3446560 6375572 4903443 10323673 7394796 8125032
Length 35 2410 1455640 1455640 730236 730236
Number 532 534 536 538 551 552
Base 8855268 9585504 1513015 2243251 3134221 3134191
End 9585504 10315740 2243251 2973487 3134259 3134221
End1 9585504 10315740 2243251 2973487 3134259 3134221
Wr Pntr 8855268 9585504 1513015 2243251 3134221 3134191
Rd Pntr 8855268 9585504 2243251 2973487 3134221 3134191
Length 730236 730236 730236 730236 38 30
Number 561 562 563 565 575 577
Base 3127101 3127102 10315740 10316948 3134259 3134129
End 3127102 3134129 10316948 10317432 3446560 3134181
End1 3127102 3134129 10316948 10317432 3446560 3134181
Wr Pntr 3127101 3127102 10315740 10316948 3134259 3134129
Rd Pntr 3127101 3127102 10315740 10316948 3134259 3134129
Length 1 7027 1208 484 312301 52
Number 579 580 581 582 583 584
Base 7392252 7392341 10317432 10319959 10323583 3101904
End 7392341 7394796 10319959 10323583 10323673 3102438
End1 7392341 7394796 10319959 10323583 10323673 3102438
Wr Pntr 7392252 7392341 10317432 10319959 10323583 3101904
Rd Pntr 7392252 7392341 10317432 10319959 10323583 3101904
Length 89 2455 2527 3624 90 534
Number 603 605 619 634 665 670
Base 6373161 6373160 6360291 40678 3097724 2980404
End 6373162 6373161 6373160 1509393 3101904 2989377
End1 6373162 6373161 6373160 1509393 3101904 2989377
Wr Pntr 6373161 6373160 6360291 40678 3097724 2980404
Rd Pntr 6373161 6373160 6360291 1509393 3097724 2989377
Length 1 1 12869 1468715 4180 8973
Number 672 674 695 698 701 780
Base 7103487 7103850 3102438 7105485 7106019 13249236
End 7103850 7104683 3105225 7106019 7392252 14719161
End1 7103850 7104683 3105225 7106019 7392252 14719161
Wr Pntr 7103487 7103850 3102438 7105485 7106019 13249236
Rd Pntr 7103487 7103850 3102438 7105485 7106019 14719161
Length 363 833 2787 534 286233 1469925
Number 989 993 997 998
Base 3105225 3125225 3125425 40478
End 3125225 3125425 3127101 40678
End1 3125225 3125425 3127101 40678
Wr Pntr 3105225 3125225 3125425 40478
Rd Pntr 3105225 3125225 3125425 40678
Length 20000 200 1676 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.
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发表于 Post on 2021-8-14 16:04:42
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楼主 Author
发表于 Post on 2021-8-14 23:46:59
