甲醇高斯程序应用.doc

甲醇分子高斯程序应用用HyperChem程序画分子图转化保存格式进行优化进行单点计算进行振动分析进行核磁分析计算结果输出：优化结果Entering Link 1 = C:E盘学习G94W_1G94Wl1.exe PID= 4736. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA - 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 94, Revision E.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. * Gaussian 94: x86-Win32-G94RevE.1 23-Nov-1996 05-Jan-1911 * - # HF/6-31G* opt - 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/1; 5/5=2,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/1,2,3,16; 1/3(1); 99/99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 7/1,2,3,16; 1/3(-5); 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; - 甲醇 - Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 R2 H 1 R3 2 A3 H 1 R4 2 A4 3 D4 0 H 1 R4 2 A4 3 -D4 0 H 2 R6 1 A6 3 180. 0 Variables: R2 1.43 R3 1.08926 R4 1.08998 R6 0.96085 A3 109.46629 A4 109.45294 A6 109.45327 D4 120.00764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. - ! Initial Parameters ! ! (Angstroms and Degrees) ! - - ! Name Definition Value Derivative Info. ! - ! R1 R(2,1) 1.43 estimate D2E/DX2 ! ! R2 R(3,1) 1.0893 estimate D2E/DX2 ! ! R3 R(4,1) 1.09 estimate D2E/DX2 ! ! R4 R(5,1) 1.09 estimate D2E/DX2 ! ! R5 R(6,2) 0.9609 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4663 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4529 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4891 estimate D2E/DX2 ! ! A4 A(2,1,5) 109.4529 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4891 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.477 estimate D2E/DX2 ! ! A7 A(1,2,6) 109.4533 estimate D2E/DX2 ! ! D1 D(6,2,1,3) 180. estimate D2E/DX2 ! ! D2 D(6,2,1,4) -59.9924 estimate D2E/DX2 ! ! D3 D(6,2,1,5) 59.9924 estimate D2E/DX2 ! - Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: - Center Atomic Coordinates (Angstroms) Number Number X Y Z - 1 6 .000000 .000000 .000000 2 8 .000000 .000000 1.430000 3 1 1.027000 .000000 -.363000 4 1 -.514000 -.890000 -.363000 5 1 -.514000 .890000 -.363000 6 1 -.906000 .000000 1.750000 - Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 O 1.430000 .000000 3 H 1.089265 2.066296 .000000 4 H 1.089984 2.066675 1.779545 .000000 5 H 1.089984 2.066675 1.779545 1.780000 .000000 6 H 1.970618 .960852 2.863784 2.326055 2.326055 6 6 H .000000 Stoichiometry CH4O Framework group CSSG(CH2O),X(H2) Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: - Center Atomic Coordinates (Angstroms) Number Number X Y Z - 1 6 -.050389 .672278 .000000 2 8 -.050389 -.757722 .000000 3 1 -1.077389 1.035278 .000000 4 1 .463611 1.035278 .890000 5 1 .463611 1.035278 -.890000 6 1 .855611 -1.077722 .000000 - Rotational constants (GHZ): 128.2203524 24.6041187 23.7392870 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A symmetry. There are 10 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.645. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 38 basis functions 72 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1978964472 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.720E-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 723889. SCF Done: E(RHF) = -115.033851898 A.U. after 12 cycles Convg = .2636E-08 -V/T = 2.0024 S*2 = .0000 * Population analysis using the SCF density. * Orbital Symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues - -20.55434 -11.27153 -1.34460 -.92413 -.68075 Alpha occ. eigenvalues - -.61732 -.59095 -.49609 -.44321 Alpha virt. eigenvalues - .22349 .27737 .32348 .32569 .37628 Alpha virt. eigenvalues - .76644 .77058 .78494 1.05200 1.12991 Alpha virt. eigenvalues - 1.14059 1.18515 1.20649 1.25078 1.27403 Alpha virt. eigenvalues - 1.41400 1.71380 1.76697 1.87870 2.04301 Alpha virt. eigenvalues - 2.37648 2.40437 2.50327 2.68362 2.70514 Alpha virt. eigenvalues - 2.79989 3.15131 4.11997 4.64152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.791384 .212919 .398288 .392755 .392755 -.024597 2 O .212919 8.375395 -.030829 -.038966 -.038966 .260486 3 H .398288 -.030829 .515283 -.032341 -.032341 .004601 4 H .392755 -.038966 -.032341 .578171 -.041056 -.003784 5 H .392755 -.038966 -.032341 -.041056 .578171 -.003784 6 H -.024597 .260486 .004601 -.003784 -.003784 .331314 Total atomic charges: 1 1 C -.163505 2 O -.740038 3 H .177339 4 H .145220 5 H .145220 6 H .435764 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .304274 2 O -.304274 3 H .000000 4 H .000000 5 H .000000 6 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 84.2067 Charge= .0000 electrons Dipole moment (Debye): X= 1.5518 Y= 1.1741 Z= .0000 Tot= 1.9459 Quadrupole moment (Debye-Ang): XX= -11.5475 YY= -13.0321 ZZ= -13.6352 XY= -2.3623 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang*2): XXX= 1.3589 YYY= -3.6172 ZZZ= .0000 XYY= 2.3711 XXY= -2.1731 XXZ= .0000 XZZ= .6887 YZZ= -.4694 YYZ= .0000 XYZ= .0000 Hexadecapole moment (Debye-Ang*3): XXXX= -18.2393 YYYY= -60.7516 ZZZZ= -18.8178 XXXY= -1.2712 XXXZ= .0000 YYYX= -1.8067 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -11.7011 XXZZ= -6.4998 YYZZ= -13.7628 XXYZ= .0000 YYXZ= .0000 ZZXY= .7975 N-N= 4.019789644715E+01 E-N=-3.513712161829E+02 KE= 1.147535840525E+02 Symmetry A KE= 1.081533767360E+02 Symmetry A KE= 6.600207316428E+00 * Axes restored to original set * - Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z - 1 6 -.010147324 .000000000 .019646996 2 8 -.005179200 .000000000 -.011627101 3 1 -.005471837 .000000000 .006811245 4 1 .003133235 .003215199 -.003438850 5 1 .003133235 -.003215199 -.003438850 6 1 .014531891 .000000000 -.007953441 - Cartesian Forces: Max .019646996 RMS .007694565 Internal Forces: Max .019580541 RMS .008215312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated - first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 .40989 R2 .00000 .34898 R3 .00000 .00000 .34815 R4 .00000 .00000 .00000 .34815 R5 .00000 .00000 .00000 .00000 .55291 A1 .00000 .00000 .00000 .00000 .00000 A2 .00000 .00000 .00000 .00000 .00000 A3 .00000 .00000 .00000 .00000 .00000 A4 .00000 .00000 .00000 .00000 .00000 A5 .00000 .00000 .00000 .00000 .00000 A6 .00000 .00000 .00000 .00000 .00000 A7 .00000 .00000 .00000 .00000 .00000 D1 .00000 .00000 .00000 .00000 .00000 D2 .00000 .00000 .00000 .00000 .00000 D3 .00000 .00000 .00000 .00000 .00000 A1 A2 A3 A4 A5 A1 .16000 A2 .00000 .16000 A3 .00000 .00000 .16000 A4 .00000 .00000 .00000 .16000 A5 .00000 .00000 .00000 .00000 .16000 A6 .00000 .00000 .00000 .00000 .00000 A7 .00000 .00000 .00000 .00000 .00000 D1 .00000 .00000 .00000 .00000 .00000 D2 .00000 .00000 .00000 .00000 .00000 D3 .00000 .00000 .00000 .00000 .00000 A6 A7 D1 D2 D3 A6 .16000 A7 .00000 .16000 D1 .00000 .00000 .01295 D2 .00000 .00000 .00000 .01295 D3 .00000 .00000 .00000 .00000 .01295 Eigenvalues - .01295 .10346 .10348 .16000 .16000 Eigenvalues - .16000 .16000 .34815 .34815 .34898 Eigenvalues - .40989 .552911000.000001000.000001000.00000 RFO step: Lambda=-3.55547630E-03. Linear search not attempted - first point. Iteration 1 RMS(Cart)= .04261970 RMS(Int)= .00131794 Iteration 2 RMS(Cart)= .00101834 RMS(Int)= .00093052 Iteration 3 RMS(Cart)= .00003227 RMS(Int)= .00092883 Iteration 4 RMS(Cart)= .00000160 RMS(Int)= .00092886 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 -.01958 .00000 -.04736 -.04736 2.65495 R2 2.05841 -.00743 .00000 -.02107 -.02107 2.03734 R3 2.05977 -.00296 .00000 -.00841 -.00841 2.05136 R4 2.05977 -.00296 .00000 -.00841 -.00841 2.05136 R5 1.81575 -.01635 .00000 -.02938 -.02938 1.78636 A1 1.91055 -.01067 .00000 -.07203 -.07174 1.83881 A2 1.91031 .00780 .00000 .05110 .05023 1.96055 A3 1.91094