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我想用高斯里面# ccsd/aug-cc-pvdzZ计算一下P4O10的总能量，但总是错误，有人能帮忙看下怎么回事吗，万分感谢！ 下面是输出文件 Entering Link 1 = C:\G09W\l1.exe PID= 9900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: IA32W-G09RevD.01 24-Apr-2013 12-Aug-2020 ****************************************** %chk=C:\Users\pc\Desktop\p4o10+1+freq+ccsd.chk ------------------------------------ # ccsd/aug-cc-pvdz geom=connectivity ------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,9=120000,10=1/1,4; 9/5=7/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.0924 0.154 0. P 1.91535 2.40127 0. P 2.59252 -0.01103 1.44657 P 2.59252 -0.01103 -1.44657 O 3.24182 -0.53762 -2.62819 O 3.24182 -0.53762 2.62819 O 3.18273 -0.48938 0. O 0.41379 1.75621 0. O 1.00395 -0.34599 1.26086 O 2.59252 1.61267 -1.2611 O 2.59252 1.61267 1.2611 O 2.01065 3.84557 0. O -1.30113 -0.23729 0. O 1.00395 -0.34599 -1.26086 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.092402 0.154004 0.000000 2 15 0 1.915352 2.401271 0.000000 3 15 0 2.592518 -0.011032 1.446572 4 15 0 2.592518 -0.011032 -1.446572 5 8 0 3.241824 -0.537625 -2.628193 6 8 0 3.241824 -0.537625 2.628193 7 8 0 3.182731 -0.489380 0.000000 8 8 0 0.413785 1.756210 0.000000 9 8 0 1.003954 -0.345994 1.260858 10 8 0 2.592518 1.612670 -1.261096 11 8 0 2.592518 1.612670 1.261096 12 8 0 2.010649 3.845568 0.000000 13 8 0 -1.301128 -0.237292 0.000000 14 8 0 1.003954 -0.345994 -1.260858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.893675 0.000000 3 P 2.893162 2.893152 0.000000 4 P 2.893162 2.893152 2.893144 0.000000 5 O 4.159881 4.159812 4.159640 1.447455 0.000000 6 O 4.159881 4.159812 1.447455 4.159640 5.256386 7 O 3.156593 3.156281 1.633934 1.633934 2.629300 8 O 1.634121 1.634260 3.156357 3.156357 4.490755 9 O 1.634224 3.157194 1.634082 3.156883 4.491047 10 O 3.157317 1.634261 3.157194 1.634261 2.629510 11 O 3.157317 1.634261 1.634261 3.157194 4.491318 12 O 4.160206 1.447438 4.159868 4.159868 5.256955 13 O 1.447425 4.160259 4.159837 4.159837 5.256996 14 O 1.634224 3.157194 3.156883 1.634082 2.629523 6 7 8 9 10 6 O 0.000000 7 O 2.629300 0.000000 8 O 4.490755 3.565072 0.000000 9 O 2.629523 2.521387 2.521373 0.000000 10 O 4.491318 2.521374 2.521477 3.566532 0.000000 11 O 2.629510 2.521374 2.521477 2.521884 2.522192 12 O 5.256955 4.490607 2.629713 4.491368 2.629595 13 O 5.256996 4.490940 2.629634 2.629635 4.491459 14 O 4.491047 2.521387 2.521373 2.521716 2.521884 11 12 13 14 11 O 0.000000 12 O 2.629595 0.000000 13 O 4.491459 5.257149 0.000000 14 O 3.566532 4.491368 2.629635 0.000000 Stoichiometry O10P4 Framework group CS[SG(O4P2),X(O6P2)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.705833 -0.479309 0.000000 2 15 0 0.117117 1.767958 0.000000 3 15 0 0.794283 -0.644345 1.446572 4 15 0 0.794283 -0.644345 -1.446572 5 8 0 1.443589 -1.170938 -2.628193 6 8 0 1.443589 -1.170938 2.628193 7 8 0 1.384496 -1.122693 0.000000 8 8 0 -1.384450 1.122897 0.000000 9 8 0 -0.794281 -0.979307 1.260858 10 8 0 0.794283 0.979357 -1.261096 11 8 0 0.794283 0.979357 1.261096 12 8 0 0.212414 3.212255 0.000000 13 8 0 -3.099363 -0.870605 0.000000 14 8 0 -0.794281 -0.979307 -1.260858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5586677 0.5586020 0.5585768 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A' symmetry. There are 148 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 140 symmetry adapted basis functions of A" symmetry. 338 basis functions, 754 primitive gaussians, 366 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1786.6341865216 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.32D-04 NBF= 198 140 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 198 140 ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -2112.00404248 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0011 ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 31 338 NBasis= 338 NAE= 70 NBE= 70 NFC= 30 NFV= 0 NROrb= 308 NOA= 40 NOB= 40 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.16501605D+02 Semi-Direct transformation. ModeAB= 4 MOrb= 40 LenV= 31420529 LASXX= 267679702 LTotXX= 267679702 LenRXX= 538090318 LTotAB= 270410616 MaxLAS= 475022240 LenRXY= 0 NonZer= 805770020 LenScr= 1228467200 LnRSAI= 475022240 LnScr1= 730143744 LExtra= 0 Total= -1323243794 MaxDsk= -1 SrtSym= T ITran= 4 Internal consistency error detected in FileIO for unit 1 I= 7 J= 0 IFail= 1. dumping /fiocom/, unit = 1 NFiles = 87 SizExt = 524288 WInBlk = 512 defal = T LstWrd = -2044590080 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 Base 8266574 2019787 955392 871424 2124288 1503744 End 8266752 2019840 986624 871936 8148910 1962496 End1 8266752 2019840 986624 871936 8148910 1962496 Wr Pntr 8266574 2019787 933888 871424 2124288 1503744 Rd Pntr 8266574 2019787 933888 871424 2124288 1503744 Length 178 53 31232 512 6024622 458752 Number 0 1 2 4 5 6 Base -2045120512 283012614 13007824 278677368 296970030 8266752 End -2044590080 296970030 70518224 278829894 354480430 8604304 End1 -2044590080 296970030 70518224 278829894 354480430 8604304 Wr Pntr 8266574 283012614 13007824 278677368 296970030 8266752 Rd Pntr 8266574 283012614 13007824 278677368 296970030 8266752 Length 530432 13957416 57510400 152526 57510400 337552 Number 7 11 12 15 16 25 Base 70518224 278829894 8604304 354480430 85321368 933888 End 85321368 283012614 13007824 546357070 278677368 944608 End1 85321368 283012614 13007824 546357070 278677368 944640 Wr Pntr 70518224 278829894 8604304 354480430 85321368 933888 Rd Pntr 70518224 278829894 8604304 354480430 85321368 933888 Length 14803144 4182720 4403520 191876640 193356000 10720 Number 110 201 501 502 503 507 Base 944640 8266752 23552 41472 96256 96768 End 955360 546357070 24552 44032 96348 96892 End1 955392 546357248 24576 44032 96768 97280 Wr Pntr 944640 546357070 23552 41472 96256 96768 Rd Pntr 944640 8266752 23552 41472 96256 96768 Length 10720 538090318 1000 2560 92 124 Number 508 514 515 516 517 518 Base 119296 521216 291840 119808 865280 693248 End 119311 578507 521004 291681 870012 865121 End1 119808 578560 521216 291840 870400 865280 Wr Pntr 119296 521216 291840 119808 865280 693248 Rd Pntr 119296 521216 291840 119808 865280 693248 Length 15 57291 229164 171873 4732 171873 Number 520 521 522 523 524 526 Base 117760 106496 929280 870400 987136 1217024 End 117765 106531 929956 871076 1101380 1331268 End1 118272 107008 930304 871424 1101824 1331712 Wr Pntr 117760 106496 929280 870400 987136 1217024 Rd Pntr 117760 106496 929280 870400 987136 1217024 Length 5 35 676 676 114244 114244 Number 528 530 532 534 536 538 Base 1101824 871936 1159680 1331712 1389056 1446400 End 1159115 929227 1216971 1389003 1446347 1503691 End1 1159168 929280 1217024 1389056 1446400 1503744 Wr Pntr 1101824 871936 1159680 1331712 1389056 1446400 Rd Pntr 1101824 871936 1159680 1331712 1389056 1446400 Length 57291 57291 57291 57291 57291 57291 Number 545 547 548 551 552 559 Base 930816 931840 2019840 104448 103424 111616 End 930830 932516 2123944 104473 103440 111617 End1 931328 932864 2124288 104960 103936 112128 Wr Pntr 930816 931840 2019840 104448 103424 111616 Rd Pntr 930830 932148 2123944 104473 103424 111616 Length 14 676 104104 25 16 1 Number 561 562 563 565 569 571 Base 104960 97792 1159168 113152 930304 1962496 End 104961 103329 1159337 113286 930305 2019787 End1 105472 103424 1159680 113664 930816 2019787 Wr Pntr 104960 97792 1159168 113152 930304 1962496 Rd Pntr 104960 103329 1159168 113286 930304 1962496 Length 1 5537 169 134 1 57291 Number 577 579 580 581 582 583 Base 113664 103936 109568 110592 112640 112128 End 113690 103950 110272 111332 113147 112136 End1 114176 104448 110592 111616 113152 112640 Wr Pntr 113664 103936 109568 110592 112640 112128 Rd Pntr 113664 103936 110272 111332 112640 112128 Length 26 14 704 740 507 8 Number 584 598 603 605 606 607 Base 114176 44032 118272 118784 986624 931328 End 114260 44033 118273 118785 986793 931482 End1 114688 44544 118784 119296 987136 931840 Wr Pntr 114176 44032 118272 118784 986624 931328 Rd Pntr 114176 44032 118272 118784 986624 931482 Length 84 1 1 1 169 154 Number 619 634 670 674 685 694 Base 114688 8148910 107008 97280 578560 932864 End 116757 8266574 109492 97394 692804 933480 End1 117248 8266574 109568 97792 693248 933888 Wr Pntr 114688 8148910 107008 97280 578560 932864 Rd Pntr 114688 8148910 109492 97280 578560 932864 Length 2069 117664 2484 114 114244 616 Number 695 698 761 989 991 992 Base 117248 105984 105472 24576 37888 37376 End 117710 106068 105473 37076 41169 37381 End1 117760 106496 105984 37376 41472 37888 Wr Pntr 117248 105984 105472 24576 37888 37376 Rd Pntr 117248 105984 105472 24576 41169 37381 Length 462 84 1 12500 3281 5 Number 993 994 995 996 997 998 Base 23040 20480 22528 21504 22016 20992 End 23140 20510 22538 21604 22268 21192 End1 23552 20992 23040 22016 22528 21504 Wr Pntr 23040 20480 22528 21504 22016 20992 Rd Pntr 23140 20510 22538 21604 22268 21192 Length 100 30 10 100 252 200 Number 999 9998 9999 Base 44544 1774824448 546357248 End 95796 -2045120608 1774824448 End1 96256 -2045120512 1774824448 Wr Pntr 44544 1774824448 546357248 Rd Pntr 45796 1774824448 546357248 Length 51252 475022240 1228467200 dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 0 WInBlk = 512 defal = F LstWrd = 255488 FType=2 FMxFil=10000 Number 0 508 522 536 538 634 Base 253617 20480 20695 139035 196326 21371 End 255488 20495 21371 196326 253617 139035 End1 255488 20495 21371 196326 253617 139035 Wr Pntr 253617 20480 20695 139035 196326 21371 Rd Pntr 253617 20480 20695 139035 196326 21371 Length 1871 15 676 57291 57291 117664 Number 998 Base 20495 End 20695 End1 20695 Wr Pntr 20495 Rd Pntr 20695 Length 200 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 Error termination in NtrErr: NtrErr called from FIOCnC. |
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qchem
铁杆木虫 (著名写手)
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3楼2020-08-13 14:53:02
paramecium86
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错误本身就是硬件资源给的不够高斯没法继续运算的意思。CCSD方法用到的内存和硬盘的量根本跟DFT不是一个数量级的 这么大的体系用win版 还是阉割的32位win版高斯绝对算不了。换成linux版高斯 给20核心以上 100GB内存 预留出一百G硬盘空间来差不多就可以算了。你目前用的版本最多可以支持使用1.5GB内存和16GB硬盘。差的太远 况且这个任务根本也没设置内存使用量 不设置的话高斯09w默认下是使用64MB内存 发自小木虫IOS客户端 |
2楼2020-08-13 11:51:53
paramecium86
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4楼2020-08-13 15:31:11