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[交流]
用Gaussian軟件顯示輸入文件出錯(cuò)
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各位蟲友，我嘗試用Gaussian軟件計(jì)算小分子結(jié)構(gòu)，但試了好幾次，每次都出現(xiàn)“Gaussian Job terminated with an error for input file”的錯(cuò)誤提示，文件路徑是全英文的，所以應(yīng)該不是這方面的原因。log文件如下：我初次接觸，還不太明白問(wèn)題出在哪里？望不吝賜教，多謝！ Entering Link 1 = C:\G09W\l1.exe PID= 11904. 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 17-Apr-2020 ****************************************** %mem=200MB %chk=D:\Download\Gaussian09 & Gaussview 5.0.9\-C-O-B(OH)3.chk ----------------------------------------- # opt freq b3lyp/6-311g geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- structure --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 2.76448 0.08931 0. O 1.69228 -0.77467 0. O 2.62695 1.44649 0. O 3.95956 -0.58026 0. H 3.49165 1.90571 0. H 4.74034 0.00651 0. C -1.69689 -1.28989 0. N -0.38826 -1.57053 0. C 0.38164 -0.49539 0. N -0.0117 0.76394 0. C -1.34316 0.91148 0. N -2.24186 -0.0716 0. N -1.80534 2.17193 0. N -2.53673 -2.33736 0. H -1.13398 2.93889 0. H -2.81142 2.33357 0. H -2.14586 -3.27898 0. H -3.5417 -2.16917 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.377 estimate D2E/DX2 ! ! R2 R(1,3) 1.3641 estimate D2E/DX2 ! ! R3 R(1,4) 1.3699 estimate D2E/DX2 ! ! R4 R(2,9) 1.3401 estimate D2E/DX2 ! ! R5 R(3,5) 0.9791 estimate D2E/DX2 ! ! R6 R(4,6) 0.9767 estimate D2E/DX2 ! ! R7 R(7,8) 1.3384 estimate D2E/DX2 ! ! R8 R(7,12) 1.3346 estimate D2E/DX2 ! ! R9 R(7,14) 1.3426 estimate D2E/DX2 ! ! R10 R(8,9) 1.3224 estimate D2E/DX2 ! ! R11 R(9,10) 1.3193 estimate D2E/DX2 ! ! R12 R(10,11) 1.3396 estimate D2E/DX2 ! ! R13 R(11,12) 1.332 estimate D2E/DX2 ! ! R14 R(11,13) 1.3425 estimate D2E/DX2 ! ! R15 R(13,15) 1.0193 estimate D2E/DX2 ! ! R16 R(13,16) 1.019 estimate D2E/DX2 ! ! R17 R(14,17) 1.0195 estimate D2E/DX2 ! ! R18 R(14,18) 1.0189 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.0756 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.8775 estimate D2E/DX2 ! ! A3 A(3,1,4) 125.0469 estimate D2E/DX2 ! ! A4 A(1,2,9) 129.109 estimate D2E/DX2 ! ! A5 A(1,3,5) 112.1853 estimate D2E/DX2 ! ! A6 A(1,4,6) 113.8139 estimate D2E/DX2 ! ! A7 A(8,7,12) 126.204 estimate D2E/DX2 ! ! A8 A(8,7,14) 116.618 estimate D2E/DX2 ! ! A9 A(12,7,14) 117.178 estimate D2E/DX2 ! ! A10 A(7,8,9) 113.5021 estimate D2E/DX2 ! ! A11 A(2,9,8) 113.5769 estimate D2E/DX2 ! ! A12 A(2,9,10) 119.3747 estimate D2E/DX2 ! ! A13 A(8,9,10) 127.0484 estimate D2E/DX2 ! ! A14 A(9,10,11) 113.6686 estimate D2E/DX2 ! ! A15 A(10,11,12) 126.1096 estimate D2E/DX2 ! ! A16 A(10,11,13) 116.46 estimate D2E/DX2 ! ! A17 A(12,11,13) 117.4304 estimate D2E/DX2 ! ! A18 A(7,12,11) 113.4672 estimate D2E/DX2 ! ! A19 A(11,13,15) 118.6658 estimate D2E/DX2 ! ! A20 A(11,13,16) 119.2642 estimate D2E/DX2 ! ! A21 A(15,13,16) 122.07 estimate D2E/DX2 ! ! A22 A(7,14,17) 118.7346 estimate D2E/DX2 ! ! A23 A(7,14,18) 119.2211 estimate D2E/DX2 ! ! A24 A(17,14,18) 122.0444 estimate D2E/DX2 ! ! D1 D(3,1,2,9) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,9,8) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,9,10) 0.0 estimate D2E/DX2 ! ! D9 D(12,7,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(14,7,8,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,7,12,11) 0.0 estimate D2E/DX2 ! ! D12 D(14,7,12,11) 180.0 estimate D2E/DX2 ! ! D13 D(8,7,14,17) 0.0 estimate D2E/DX2 ! ! D14 D(8,7,14,18) 180.0 estimate D2E/DX2 ! ! D15 D(12,7,14,17) 180.0 estimate D2E/DX2 ! ! D16 D(12,7,14,18) 0.0 estimate D2E/DX2 ! ! D17 D(7,8,9,2) 180.0 estimate D2E/DX2 ! ! D18 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D19 D(2,9,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D21 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D22 D(9,10,11,13) 180.0 estimate D2E/DX2 ! ! D23 D(10,11,12,7) 0.0 estimate D2E/DX2 ! ! D24 D(13,11,12,7) 180.0 estimate D2E/DX2 ! ! D25 D(10,11,13,15) 0.0 estimate D2E/DX2 ! ! D26 D(10,11,13,16) 180.0 estimate D2E/DX2 ! ! D27 D(12,11,13,15) 180.0 estimate D2E/DX2 ! ! D28 D(12,11,13,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 80 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.764480 0.089311 0.000000 2 8 0 1.692280 -0.774669 0.000000 3 8 0 2.626950 1.446490 0.000000 4 8 0 3.959560 -0.580256 0.000000 5 1 0 3.491650 1.905710 0.000000 6 1 0 4.740340 0.006514 0.000000 7 6 0 -1.696890 -1.289890 0.000000 8 7 0 -0.388264 -1.570530 0.000000 9 6 0 0.381636 -0.495386 0.000000 10 7 0 -0.011697 0.763938 0.000000 11 6 0 -1.343160 0.911477 0.000000 12 7 0 -2.241860 -0.071596 0.000000 13 7 0 -1.805340 2.171930 0.000000 14 7 0 -2.536730 -2.337360 0.000000 15 1 0 -1.133980 2.938890 0.000000 16 1 0 -2.811420 2.333570 0.000000 17 1 0 -2.145860 -3.278980 0.000000 18 1 0 -3.541700 -2.169170 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 O 1.376980 0.000000 3 O 1.364130 2.409804 0.000000 4 O 1.369867 2.275600 2.425603 0.000000 5 H 1.956549 3.228338 0.979076 2.529618 0.000000 6 H 1.977594 3.146572 2.557332 0.976686 2.272922 7 C 4.669691 3.428108 5.116969 5.700790 6.093669 8 N 3.562986 2.227568 4.265434 4.459172 5.209412 9 C 2.453531 1.340070 2.968555 3.578930 3.929052 10 N 2.856971 2.295833 2.725497 4.192582 3.684710 11 C 4.189113 3.472317 4.005997 5.508549 4.935979 12 N 5.008925 3.996470 5.099990 6.222246 6.064889 13 N 5.022007 4.573379 4.491265 6.388161 5.303676 14 N 5.830228 4.508495 6.401649 6.729725 7.371907 15 H 4.828881 4.666719 4.046215 6.191005 4.739611 16 H 6.010604 5.472153 5.510243 7.371333 6.317575 17 H 5.954563 4.582891 6.716382 6.675273 7.659147 18 H 6.698406 5.416565 7.150192 7.667695 8.128509 6 7 8 9 10 6 H 0.000000 7 C 6.566475 0.000000 8 N 5.365598 1.338380 0.000000 9 C 4.387505 2.225198 1.322377 0.000000 10 N 4.812021 2.656706 2.364644 1.319321 0.000000 11 C 6.150442 2.229606 2.659358 2.225800 1.339612 12 N 6.982637 1.334628 2.383825 2.657504 2.381542 13 N 6.894560 3.463518 4.001764 3.449266 2.280262 14 N 7.645227 1.342581 2.281213 3.451047 3.999230 15 H 6.565551 4.266081 4.570663 3.753844 2.447434 16 H 7.902169 3.790995 4.594963 4.265982 3.209703 17 H 7.629824 2.039130 2.451111 3.759871 4.571634 18 H 8.563048 2.043638 3.209755 4.265456 4.589558 11 12 13 14 15 11 C 0.000000 12 N 1.331951 0.000000 13 N 1.342517 2.285598 0.000000 14 N 3.461149 2.284871 4.568219 0.000000 15 H 2.038176 3.207869 1.019290 5.459535 0.000000 16 H 2.044049 2.471684 1.018982 4.679000 1.783316 17 H 4.266645 3.208820 5.461536 1.019523 6.299667 18 H 3.784701 2.467671 4.675478 1.018947 5.647069 16 17 18 16 H 0.000000 17 H 5.651875 0.000000 18 H 4.561576 1.783269 0.000000 Stoichiometry C3H6BN5O3 Framework group CS[SG(C3H6BN5O3)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.353487 1.140035 0.000000 2 8 0 0.992194 1.347296 0.000000 3 8 0 2.917418 -0.102073 0.000000 4 8 0 3.049458 2.319933 0.000000 5 1 0 3.895750 -0.063920 0.000000 6 1 0 4.019433 2.205634 0.000000 7 6 0 -2.196038 0.087495 0.000000 8 7 0 -1.206271 0.988395 0.000000 9 6 0 0.000000 0.446553 0.000000 10 7 0 0.293627 -0.839678 0.000000 11 6 0 -0.782839 -1.637037 0.000000 12 7 0 -2.054102 -1.239565 0.000000 13 7 0 -0.548143 -2.958880 0.000000 14 7 0 -3.448830 0.570233 0.000000 15 1 0 0.417921 -3.283954 0.000000 16 1 0 -1.336309 -3.604727 0.000000 17 1 0 -3.584752 1.580655 0.000000 18 1 0 -4.232742 -0.080717 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7519418 0.6147864 0.4550881 Standard basis: 6-311G (5D, 7F) There are 138 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 174 basis functions, 342 primitive gaussians, 174 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.4839749193 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 2.97D-03 NBF= 138 36 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 138 36 ExpMin= 9.89D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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") 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -642.340190606 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0019 |
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