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【求助】频率计算出错
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各位高手，我在计算频率时出现类似错误 请问如何解决？提前谢谢大家了！！ 输出文件如下： 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 02-Nov-2009 ****************************************** %chk=2pa-freq-pbc.chk ------------------------------------------------- # p pbe1pbe/6-31g* freq pbc geom=check guess=read ------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-13/1,2,3; 4/5=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=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: 2pa-freq-pbc.chk Charge = 0 Multiplicity = 1 C,0,-1.8660401963,0.3252032209,0.0000031118 H,0,-1.8662021805,1.4161464844,0.0000296154 C,0,-0.5997736096,-0.3253883189,0.0000035144 H,0,-0.6003302965,-1.4163513728,0.0000036115 C,0,0.5997444676,0.325243332,-0.0000054208 H,0,0.6000853793,1.4162157113,-0.0000059298 C,0,1.8660788836,-0.3251150666,-0.0000053805 H,0,1.8664561848,-1.4160674963,-0.0000232554 TV,0,4.931439451,0.0009513504,0.0000306535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4236 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.091 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.3646 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.091 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4236 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.091 calculate D2E/DX2 analytically ! ! R8 R(7,10) 1.3647 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.202 calculate D2E/DX2 analytically ! ! A2 A(1,3,4) 117.1643 calculate D2E/DX2 analytically ! ! A3 A(1,3,5) 124.3306 calculate D2E/DX2 analytically ! ! A4 A(4,3,5) 118.5051 calculate D2E/DX2 analytically ! ! A5 A(3,5,6) 118.4938 calculate D2E/DX2 analytically ! ! A6 A(3,5,7) 124.3402 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 117.166 calculate D2E/DX2 analytically ! ! A8 A(5,7,8) 117.2037 calculate D2E/DX2 analytically ! ! A9 A(5,7,10) 124.3127 calculate D2E/DX2 analytically ! ! A10 A(8,7,10) 118.4836 calculate D2E/DX2 analytically ! ! A11 A(7,10,11) 118.4949 calculate D2E/DX2 analytically ! ! A12 A(7,10,12) 124.3031 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.9984 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.002 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 0.0004 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,7) -180.0 calculate D2E/DX2 analytically ! ! D5 D(4,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(4,3,5,7) -0.0005 calculate D2E/DX2 analytically ! ! D7 D(3,5,7,8) 0.0015 calculate D2E/DX2 analytically ! ! D8 D(3,5,7,10) -179.9976 calculate D2E/DX2 analytically ! ! D9 D(6,5,7,8) -179.9989 calculate D2E/DX2 analytically ! ! D10 D(6,5,7,10) 0.002 calculate D2E/DX2 analytically ! ! D11 D(5,7,10,11) -0.0004 calculate D2E/DX2 analytically ! ! D12 D(5,7,10,12) 180.0 calculate D2E/DX2 analytically ! ! D13 D(8,7,10,11) -179.9995 calculate D2E/DX2 analytically ! ! D14 D(8,7,10,12) 0.0009 calculate D2E/DX2 analytically ! ! D15 D(7,10,12,13) -0.002 calculate D2E/DX2 analytically ! ! D16 D(7,10,12,14) 179.9976 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Before rotation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866040 0.325203 0.000003 2 1 0 -1.866202 1.416146 0.000030 3 6 0 -0.599774 -0.325388 0.000004 4 1 0 -0.600330 -1.416351 0.000004 5 6 0 0.599744 0.325243 -0.000005 6 1 0 0.600085 1.416216 -0.000006 7 6 0 1.866079 -0.325115 -0.000005 8 1 0 1.866456 -1.416067 -0.000023 9 -2 0 4.931439 0.000951 0.000031 --------------------------------------------------------------------- Lengths of translation vectors: 4.931440 --------------------------------------------------------------------- Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865980 0.325577 0.000000 2 1 0 -1.865931 1.416521 -0.000023 3 6 0 -0.599839 -0.325258 0.000022 4 1 0 -0.600606 -1.416221 0.000071 5 6 0 0.599805 0.325142 -0.000024 6 1 0 0.600356 1.416114 -0.000074 7 6 0 1.866014 -0.325461 -0.000002 8 1 0 1.866181 -1.416413 0.000029 9 -2 0 4.931440 0.000000 0.000000 --------------------------------------------------------------------- Lengths of translation vectors: 4.931440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090943 0.000000 3 C 1.423622 2.153319 0.000000 4 H 2.152913 3.102495 1.090963 0.000000 5 C 2.465785 2.696472 1.364612 2.115025 0.000000 6 H 2.696680 2.466288 2.114910 3.076432 1.090972 7 C 3.788354 4.118484 2.465853 2.697030 1.423576 8 H 4.118683 4.685528 2.696641 2.466786 2.153305 9 TV 6.805212 6.943398 5.540833 5.710447 4.343820 6 7 8 9 6 H 0.000000 7 C 2.152899 0.000000 8 H 3.102503 1.090952 0.000000 9 TV 4.556716 3.082655 3.376691 0.000000 Unit Cell Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090943 0.000000 3 C 1.423622 2.153319 0.000000 4 H 2.152913 3.102495 1.090963 0.000000 5 C 2.465655 2.696442 3.788050 4.117393 0.000000 6 H 2.695553 2.465152 4.117592 4.683864 1.090972 7 C 1.364742 2.115015 2.465587 2.695384 1.423576 8 H 2.114900 3.076346 2.696093 2.464653 2.153305 6 7 8 6 H 0.000000 7 C 2.152899 0.000000 8 H 3.102503 1.090952 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C4H4 Framework group C1[X(C4H4)] Deg. of freedom 18 Full point group C1 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.0531549927 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F FOutLm= 100.00. Periodicity: 1 0 0 Max integer dimensions: 11 0 0 PBC vector 1 X= 9.3191 Y= 0.0000 Z= 0.0000 Recp vector 1 X= 0.1073 Y= 0.0000 Z= 0.0000 Generated k point mesh (from -Pi to Pi): K space mesh: X= 138 Y= 0 Z= 0 A half-cell shift: 1 Using k point mesh (from -Pi to Pi): K space mesh: X= 138 Y= 0 Z= 0 A half-cell shift: 1 CountK=T Total number of k points: 0 CountK=T Total number of k points: 69 One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 RepCel: MaxNCR= 15 NClRep= 15 NMtPBC= 23. Initial guess read from the checkpoint file: 2pa-freq-pbc.chk ReFckM: NMPBCI= 23 NMPBCO= 23 Same=F Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Diagonalized old Fock matrix for initial guess. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RPBE+HF-PBE) = -154.624842581 A.U. after 4 cycles Convg = 0.3345D-07 -V/T = 2.0133 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 68 NOA= 14 NOB= 14 NVA= 54 NVB= 54 PBC SCF information not saved. Error termination via Lnk1e in f:\G03W\l801.exe at Mon Nov 02 18:24:16 2009. Job cpu time: 0 days 0 hours 4 minutes 26.0 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 [ Last edited by onion007 on 2009-11-3 at 09:03 ] |
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