Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11720. 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: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\mal eic an opt.chk Default route: MaxDisk=10GB --------------------------------------- # opt=calcfc freq am1 geom=connectivity --------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. -1.08435 C 0. -1.1191 -0.18125 C 0. 1.1191 -0.18125 C 0. -0.66544 1.28283 H 0. -1.30015 2.14424 C 0. 0.66544 1.28283 H 0. 1.30015 2.14424 O 0. -2.31257 -0.55204 O 0. 2.31257 -0.55204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.438 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.438 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.5328 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.2497 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.5328 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2497 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3309 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 102.1938 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 111.6873 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 123.838 calculate D2E/DX2 analytically ! ! A4 A(4,2,8) 124.4747 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 111.6873 calculate D2E/DX2 analytically ! ! A6 A(1,3,9) 123.838 calculate D2E/DX2 analytically ! ! A7 A(6,3,9) 124.4747 calculate D2E/DX2 analytically ! ! A8 A(2,4,5) 126.4005 calculate D2E/DX2 analytically ! ! A9 A(2,4,6) 107.2158 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.3837 calculate D2E/DX2 analytically ! ! A11 A(3,6,4) 107.2158 calculate D2E/DX2 analytically ! ! A12 A(3,6,7) 126.4005 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 126.3837 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(8,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,2,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,3,6,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,3,6,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,4,6,3) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,3) 180.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -1.084350 2 6 0 0.000000 -1.119097 -0.181253 3 6 0 0.000000 1.119097 -0.181253 4 6 0 0.000000 -0.665445 1.282831 5 1 0 0.000000 -1.300154 2.144244 6 6 0 0.000000 0.665445 1.282831 7 1 0 0.000000 1.300154 2.144244 8 8 0 0.000000 -2.312569 -0.552039 9 8 0 0.000000 2.312569 -0.552039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.438041 0.000000 3 C 1.438041 2.238193 0.000000 4 C 2.458935 1.532756 2.308274 0.000000 5 H 3.480549 2.332535 3.355698 1.069995 0.000000 6 C 2.458935 2.308274 1.532756 1.330890 2.146069 7 H 3.480549 3.355698 2.332535 2.146069 2.600309 8 O 2.373042 1.249743 3.451639 2.465718 2.880091 9 O 2.373042 3.451639 1.249743 3.497901 4.507961 6 7 8 9 6 C 0.000000 7 H 1.069995 0.000000 8 O 3.497901 4.507961 0.000000 9 O 2.465718 2.880091 4.625137 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.084350 2 6 0 0.000000 1.119097 0.181253 3 6 0 0.000000 -1.119097 0.181253 4 6 0 0.000000 0.665445 -1.282831 5 1 0 0.000000 1.300154 -2.144244 6 6 0 0.000000 -0.665445 -1.282831 7 1 0 0.000000 -1.300154 -2.144244 8 8 0 0.000000 2.312569 0.552039 9 8 0 0.000000 -2.312569 0.552039 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4855542 2.3487135 1.7242752 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 175.2345483797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=1.55D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.100681656435 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873357. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 15 RMS=2.60D-02 Max=1.42D-01 NDo= 15 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 15 RMS=5.48D-03 Max=3.33D-02 NDo= 18 LinEq1: Iter= 2 NonCon= 15 RMS=1.14D-03 Max=5.53D-03 NDo= 18 LinEq1: Iter= 3 NonCon= 15 RMS=1.97D-04 Max=9.69D-04 NDo= 18 LinEq1: Iter= 4 NonCon= 15 RMS=4.12D-05 Max=3.18D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 15 RMS=5.30D-06 Max=2.37D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 15 RMS=7.10D-07 Max=3.76D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 13 RMS=1.21D-07 Max=5.12D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 3 RMS=1.77D-08 Max=7.33D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.97D-09 Max=9.30D-09 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.53378 -1.43541 -1.38094 -1.29035 -0.96850 Alpha occ. eigenvalues -- -0.85583 -0.83940 -0.69285 -0.65200 -0.64448 Alpha occ. eigenvalues -- -0.61108 -0.58027 -0.56647 -0.55085 -0.48363 Alpha occ. eigenvalues -- -0.44862 -0.44566 -0.44165 Alpha virt. eigenvalues -- -0.05664 0.02095 0.02657 0.02864 0.05047 Alpha virt. eigenvalues -- 0.08067 0.12515 0.12651 0.13969 0.16164 Alpha virt. eigenvalues -- 0.19723 0.20073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.193585 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.700040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.700040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155739 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809624 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155739 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809624 0.000000 0.000000 8 O 0.000000 6.237804 0.000000 9 O 0.000000 0.000000 6.237804 Mulliken charges: 1 1 O -0.193585 2 C 0.299960 3 C 0.299960 4 C -0.155739 5 H 0.190376 6 C -0.155739 7 H 0.190376 8 O -0.237804 9 O -0.237804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.193585 2 C 0.299960 3 C 0.299960 4 C 0.034637 6 C 0.034637 8 O -0.237804 9 O -0.237804 APT charges: 1 1 O -0.193585 2 C 0.299960 3 C 0.299960 4 C -0.155739 5 H 0.190376 6 C -0.155739 7 H 0.190376 8 O -0.237804 9 O -0.237804 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.193585 2 C 0.299960 3 C 0.299960 4 C 0.034637 6 C 0.034637 8 O -0.237804 9 O -0.237804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9654 Tot= 3.9654 N-N= 1.752345483797D+02 E-N=-2.982438617065D+02 KE=-2.358306568476D+01 Symmetry A1 KE=-1.206072073912D+01 Symmetry A2 KE=-9.188228487199D-01 Symmetry B1 KE=-2.544977278426D+00 Symmetry B2 KE=-8.058544818497D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 6.312 0.000 73.965 0.000 0.000 28.020 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.059061165 2 6 0.000000000 -0.058645072 0.001326242 3 6 0.000000000 0.058645072 0.001326242 4 6 0.000000000 -0.002351024 -0.037381955 5 1 0.000000000 -0.017513710 0.005211879 6 6 0.000000000 0.002351024 -0.037381955 7 1 0.000000000 0.017513710 0.005211879 8 8 0.000000000 0.072650695 0.001313252 9 8 0.000000000 -0.072650695 0.001313252 ------------------------------------------------------------------- Cartesian Forces: Max 0.072650695 RMS 0.030063875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069769150 RMS 0.022526814 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00805 0.00941 0.02028 0.02523 0.04467 Eigenvalues --- 0.05172 0.08902 0.09382 0.10982 0.15370 Eigenvalues --- 0.20280 0.23817 0.28056 0.31989 0.33943 Eigenvalues --- 0.40795 0.41048 0.42489 0.81602 0.99100 Eigenvalues --- 1.00123 RFO step: Lambda=-3.90725298D-02 EMin= 8.04809343D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.06643300 RMS(Int)= 0.00432024 Iteration 2 RMS(Cart)= 0.00459361 RMS(Int)= 0.00018081 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00018073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018073 ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71750 -0.03566 0.00000 -0.05485 -0.05461 2.66289 R2 2.71750 -0.03566 0.00000 -0.05485 -0.05461 2.66289 R3 2.89649 -0.02836 0.00000 -0.06002 -0.06012 2.83637 R4 2.36167 -0.06977 0.00000 -0.05827 -0.05827 2.30340 R5 2.89649 -0.02836 0.00000 -0.06002 -0.06012 2.83637 R6 2.36167 -0.06977 0.00000 -0.05827 -0.05827 2.30340 R7 2.02200 0.01458 0.00000 0.02828 0.02828 2.05028 R8 2.51502 0.02785 0.00000 0.02874 0.02843 2.54345 R9 2.02200 0.01458 0.00000 0.02828 0.02828 2.05028 A1 1.78362 0.03025 0.00000 0.07055 0.07120 1.85482 A2 1.94931 -0.01242 0.00000 -0.04283 -0.04272 1.90659 A3 2.16138 -0.01776 0.00000 -0.08799 -0.08805 2.07334 A4 2.17249 0.03018 0.00000 0.13083 0.13077 2.30326 A5 1.94931 -0.01242 0.00000 -0.04283 -0.04272 1.90659 A6 2.16138 -0.01776 0.00000 -0.08799 -0.08805 2.07334 A7 2.17249 0.03018 0.00000 0.13083 0.13077 2.30326 A8 2.20611 -0.00978 0.00000 -0.05128 -0.05107 2.15504 A9 1.87127 -0.00270 0.00000 0.00756 0.00713 1.87839 A10 2.20581 0.01248 0.00000 0.04372 0.04394 2.24975 A11 1.87127 -0.00270 0.00000 0.00756 0.00713 1.87839 A12 2.20611 -0.00978 0.00000 -0.05128 -0.05107 2.15504 A13 2.20581 0.01248 0.00000 0.04372 0.04394 2.24975 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.069769 0.000450 NO RMS Force 0.022527 0.000300 NO Maximum Displacement 0.187647 0.001800 NO RMS Displacement 0.066524 0.001200 NO Predicted change in Energy=-2.087496D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.985051 2 6 0 0.000000 -1.127410 -0.139693 3 6 0 0.000000 1.127410 -0.139693 4 6 0 0.000000 -0.672968 1.290803 5 1 0 0.000000 -1.354303 2.135152 6 6 0 0.000000 0.672968 1.290803 7 1 0 0.000000 1.354303 2.135152 8 8 0 0.000000 -2.237947 -0.642128 9 8 0 0.000000 2.237947 -0.642128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409143 0.000000 3 C 1.409143 2.254819 0.000000 4 C 2.373268 1.500945 2.299495 0.000000 5 H 3.401441 2.286132 3.366573 1.084962 0.000000 6 C 2.373268 2.299495 1.500945 1.345936 2.196077 7 H 3.401441 3.366573 2.286132 2.196077 2.708606 8 O 2.264068 1.218907 3.402656 2.487043 2.914466 9 O 2.264068 3.402656 1.218907 3.494231 4.540654 6 7 8 9 6 C 0.000000 7 H 1.084962 0.000000 8 O 3.494231 4.540654 0.000000 9 O 2.487043 2.914466 4.475894 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.983635 2 6 0 0.000000 1.127410 0.138276 3 6 0 0.000000 -1.127410 0.138276 4 6 0 0.000000 0.672968 -1.292220 5 1 0 0.000000 1.354303 -2.136569 6 6 0 0.000000 -0.672968 -1.292220 7 1 0 0.000000 -1.354303 -2.136569 8 8 0 0.000000 2.237947 0.640712 9 8 0 0.000000 -2.237947 0.640712 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4658236 2.4617863 1.7829493 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9112256674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\maleic an opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=1.60D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.120824758817 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.006632663 2 6 0.000000000 -0.011841244 0.004008431 3 6 0.000000000 0.011841244 0.004008431 4 6 0.000000000 0.002687355 -0.004999042 5 1 0.000000000 -0.005015672 0.000811547 6 6 0.000000000 -0.002687355 -0.004999042 7 1 0.000000000 0.005015672 0.000811547 8 8 0.000000000 0.006856718 -0.003137267 9 8 0.000000000 -0.006856718 -0.003137267 ------------------------------------------------------------------- Cartesian Forces: Max 0.011841244 RMS 0.004660024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008637801 RMS 0.003548131 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.01D-02 DEPred=-2.09D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.00940 0.02022 0.02519 0.04421 Eigenvalues --- 0.05141 0.08874 0.09382 0.10982 0.15605 Eigenvalues --- 0.20280 0.23814 0.27834 0.31942 0.33943 Eigenvalues --- 0.40740 0.41047 0.44174 0.80807 0.99100 Eigenvalues --- 1.05990 RFO step: Lambda=-5.56102123D-04 EMin= 8.04655536D-03 Quartic linear search produced a step of 0.20176. Iteration 1 RMS(Cart)= 0.02015829 RMS(Int)= 0.00041101 Iteration 2 RMS(Cart)= 0.00042702 RMS(Int)= 0.00004102 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004102 ClnCor: largest displacement from symmetrization is 5.33D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66289 -0.00199 -0.01102 0.01064 -0.00033 2.66257 R2 2.66289 -0.00199 -0.01102 0.01064 -0.00033 2.66257 R3 2.83637 -0.00248 -0.01213 0.00411 -0.00804 2.82833 R4 2.30340 -0.00495 -0.01176 0.00653 -0.00523 2.29817 R5 2.83637 -0.00248 -0.01213 0.00411 -0.00804 2.82833 R6 2.30340 -0.00495 -0.01176 0.00653 -0.00523 2.29817 R7 2.05028 0.00378 0.00571 0.00362 0.00932 2.05961 R8 2.54345 0.00731 0.00574 -0.00040 0.00527 2.54872 R9 2.05028 0.00378 0.00571 0.00362 0.00932 2.05961 A1 1.85482 0.00735 0.01436 0.00440 0.01891 1.87373 A2 1.90659 -0.00418 -0.00862 -0.00626 -0.01486 1.89173 A3 2.07334 -0.00446 -0.01776 -0.01092 -0.02869 2.04464 A4 2.30326 0.00864 0.02638 0.01718 0.04355 2.34681 A5 1.90659 -0.00418 -0.00862 -0.00626 -0.01486 1.89173 A6 2.07334 -0.00446 -0.01776 -0.01092 -0.02869 2.04464 A7 2.30326 0.00864 0.02638 0.01718 0.04355 2.34681 A8 2.15504 -0.00373 -0.01030 -0.01853 -0.02879 2.12625 A9 1.87839 0.00051 0.00144 0.00406 0.00540 1.88379 A10 2.24975 0.00322 0.00887 0.01447 0.02339 2.27314 A11 1.87839 0.00051 0.00144 0.00406 0.00540 1.88379 A12 2.15504 -0.00373 -0.01030 -0.01853 -0.02879 2.12625 A13 2.24975 0.00322 0.00887 0.01447 0.02339 2.27314 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008638 0.000450 NO RMS Force 0.003548 0.000300 NO Maximum Displacement 0.051481 0.001800 NO RMS Displacement 0.020141 0.001200 NO Predicted change in Energy=-1.013830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.960741 2 6 0 0.000000 -1.135213 -0.126181 3 6 0 0.000000 1.135213 -0.126181 4 6 0 0.000000 -0.674363 1.297789 5 1 0 0.000000 -1.378444 2.129742 6 6 0 0.000000 0.674363 1.297789 7 1 0 0.000000 1.378444 2.129742 8 8 0 0.000000 -2.223302 -0.669371 9 8 0 0.000000 2.223302 -0.669371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408971 0.000000 3 C 1.408971 2.270426 0.000000 4 C 2.357059 1.496688 2.302663 0.000000 5 H 3.383961 2.268998 3.377522 1.089896 0.000000 6 C 2.357059 2.302663 1.496688 1.348727 2.214986 7 H 3.383961 3.377522 2.268998 2.214986 2.756887 8 O 2.242314 1.216139 3.402158 2.503784 2.923836 9 O 2.242314 3.402158 1.216139 3.502312 4.561536 6 7 8 9 6 C 0.000000 7 H 1.089896 0.000000 8 O 3.502312 4.561536 0.000000 9 O 2.503784 2.923836 4.446605 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.959199 2 6 0 0.000000 1.135213 0.124640 3 6 0 0.000000 -1.135213 0.124640 4 6 0 0.000000 0.674363 -1.299331 5 1 0 0.000000 1.378444 -2.131283 6 6 0 0.000000 -0.674363 -1.299331 7 1 0 0.000000 -1.378444 -2.131283 8 8 0 0.000000 2.223302 0.667829 9 8 0 0.000000 -2.223302 0.667829 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4094458 2.4797619 1.7879995 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0504518978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\maleic an opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 10 Cut=1.00D-07 Err=6.14D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121814272072 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000373699 2 6 0.000000000 -0.000679443 0.000220415 3 6 0.000000000 0.000679443 0.000220415 4 6 0.000000000 0.000720571 0.000281648 5 1 0.000000000 -0.000480957 0.000155917 6 6 0.000000000 -0.000720571 0.000281648 7 1 0.000000000 0.000480957 0.000155917 8 8 0.000000000 -0.000770052 -0.000844830 9 8 0.000000000 0.000770052 -0.000844830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844830 RMS 0.000450592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066316 RMS 0.000441958 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.90D-04 DEPred=-1.01D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-02 DXNew= 8.4853D-01 2.9139D-01 Trust test= 9.76D-01 RLast= 9.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.00940 0.02017 0.02514 0.04386 Eigenvalues --- 0.05118 0.08820 0.09382 0.10982 0.16262 Eigenvalues --- 0.20279 0.23811 0.27049 0.31959 0.33943 Eigenvalues --- 0.40623 0.41047 0.44997 0.80088 0.99100 Eigenvalues --- 1.08751 RFO step: Lambda=-1.00026063D-05 EMin= 8.04535480D-03 Quartic linear search produced a step of 0.07740. Iteration 1 RMS(Cart)= 0.00193548 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 0.00036 -0.00003 0.00052 0.00049 2.66306 R2 2.66257 0.00036 -0.00003 0.00052 0.00049 2.66306 R3 2.82833 0.00068 -0.00062 0.00220 0.00158 2.82991 R4 2.29817 0.00107 -0.00040 0.00114 0.00074 2.29891 R5 2.82833 0.00068 -0.00062 0.00220 0.00158 2.82991 R6 2.29817 0.00107 -0.00040 0.00114 0.00074 2.29891 R7 2.05961 0.00043 0.00072 0.00044 0.00116 2.06076 R8 2.54872 0.00062 0.00041 -0.00047 -0.00006 2.54866 R9 2.05961 0.00043 0.00072 0.00044 0.00116 2.06076 A1 1.87373 0.00088 0.00146 0.00128 0.00274 1.87647 A2 1.89173 -0.00062 -0.00115 -0.00100 -0.00215 1.88958 A3 2.04464 -0.00017 -0.00222 0.00053 -0.00169 2.04295 A4 2.34681 0.00078 0.00337 0.00047 0.00384 2.35066 A5 1.89173 -0.00062 -0.00115 -0.00100 -0.00215 1.88958 A6 2.04464 -0.00017 -0.00222 0.00053 -0.00169 2.04295 A7 2.34681 0.00078 0.00337 0.00047 0.00384 2.35066 A8 2.12625 -0.00036 -0.00223 -0.00109 -0.00332 2.12294 A9 1.88379 0.00017 0.00042 0.00036 0.00078 1.88458 A10 2.27314 0.00019 0.00181 0.00073 0.00254 2.27567 A11 1.88379 0.00017 0.00042 0.00036 0.00078 1.88458 A12 2.12625 -0.00036 -0.00223 -0.00109 -0.00332 2.12294 A13 2.27314 0.00019 0.00181 0.00073 0.00254 2.27567 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.005258 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-1.016299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.958613 2 6 0 0.000000 -1.136567 -0.125459 3 6 0 0.000000 1.136567 -0.125459 4 6 0 0.000000 -0.674347 1.298948 5 1 0 0.000000 -1.380932 2.129579 6 6 0 0.000000 0.674347 1.298948 7 1 0 0.000000 1.380932 2.129579 8 8 0 0.000000 -2.223335 -0.672153 9 8 0 0.000000 2.223335 -0.672153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409231 0.000000 3 C 1.409231 2.273134 0.000000 4 C 2.356125 1.497525 2.303984 0.000000 5 H 3.382884 2.268239 3.379792 1.090509 0.000000 6 C 2.356125 2.303984 1.497525 1.348695 2.216782 7 H 3.382884 3.379792 2.268239 2.216782 2.761864 8 O 2.241713 1.216528 3.404088 2.506911 2.925636 9 O 2.241713 3.404088 1.216528 3.504540 4.565134 6 7 8 9 6 C 0.000000 7 H 1.090509 0.000000 8 O 3.504540 4.565134 0.000000 9 O 2.506911 2.925636 4.446670 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.956967 2 6 0 0.000000 1.136567 0.123812 3 6 0 0.000000 -1.136567 0.123812 4 6 0 0.000000 0.674347 -1.300594 5 1 0 0.000000 1.380932 -2.131226 6 6 0 0.000000 -0.674347 -1.300594 7 1 0 0.000000 -1.380932 -2.131226 8 8 0 0.000000 2.223335 0.670507 9 8 0 0.000000 -2.223335 0.670507 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3997374 2.4786455 1.7866633 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0186194860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\maleic an opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 10 Cut=1.00D-07 Err=6.58D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121824205595 A.U. after 10 cycles NFock= 9 Conv=0.14D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000024095 2 6 0.000000000 -0.000008342 0.000053757 3 6 0.000000000 0.000008342 0.000053757 4 6 0.000000000 -0.000002411 -0.000054676 5 1 0.000000000 0.000020050 0.000007345 6 6 0.000000000 0.000002411 -0.000054676 7 1 0.000000000 -0.000020050 0.000007345 8 8 0.000000000 0.000077414 0.000005621 9 8 0.000000000 -0.000077414 0.000005621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077414 RMS 0.000030702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071683 RMS 0.000027164 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.93D-06 DEPred=-1.02D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 9.87D-03 DXNew= 8.4853D-01 2.9608D-02 Trust test= 9.77D-01 RLast= 9.87D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00805 0.00940 0.02016 0.02514 0.04383 Eigenvalues --- 0.05116 0.09049 0.09382 0.10981 0.15450 Eigenvalues --- 0.20279 0.23810 0.27524 0.31964 0.33943 Eigenvalues --- 0.40649 0.41047 0.44766 0.80528 0.99100 Eigenvalues --- 1.09366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.20387629D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98035 0.01965 Iteration 1 RMS(Cart)= 0.00015148 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66306 -0.00003 -0.00001 0.00002 0.00001 2.66307 R2 2.66306 -0.00003 -0.00001 0.00002 0.00001 2.66307 R3 2.82991 -0.00005 -0.00003 -0.00015 -0.00018 2.82973 R4 2.29891 -0.00007 -0.00001 -0.00003 -0.00005 2.29886 R5 2.82991 -0.00005 -0.00003 -0.00015 -0.00018 2.82973 R6 2.29891 -0.00007 -0.00001 -0.00003 -0.00005 2.29886 R7 2.06076 -0.00001 -0.00002 0.00002 -0.00001 2.06076 R8 2.54866 -0.00004 0.00000 0.00001 0.00001 2.54868 R9 2.06076 -0.00001 -0.00002 0.00002 -0.00001 2.06076 A1 1.87647 -0.00003 -0.00005 -0.00002 -0.00008 1.87639 A2 1.88958 0.00002 0.00004 0.00000 0.00004 1.88962 A3 2.04295 -0.00004 0.00003 -0.00028 -0.00025 2.04270 A4 2.35066 0.00002 -0.00008 0.00028 0.00021 2.35087 A5 1.88958 0.00002 0.00004 0.00000 0.00004 1.88962 A6 2.04295 -0.00004 0.00003 -0.00028 -0.00025 2.04270 A7 2.35066 0.00002 -0.00008 0.00028 0.00021 2.35087 A8 2.12294 0.00002 0.00007 0.00019 0.00025 2.12319 A9 1.88458 0.00000 -0.00002 0.00001 0.00000 1.88457 A10 2.27567 -0.00002 -0.00005 -0.00020 -0.00025 2.27542 A11 1.88458 0.00000 -0.00002 0.00001 0.00000 1.88457 A12 2.12294 0.00002 0.00007 0.00019 0.00025 2.12319 A13 2.27567 -0.00002 -0.00005 -0.00020 -0.00025 2.27542 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-4.088628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4092 -DE/DX = 0.0 ! ! R3 R(2,4) 1.4975 -DE/DX = -0.0001 ! ! R4 R(2,8) 1.2165 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.4975 -DE/DX = -0.0001 ! ! R6 R(3,9) 1.2165 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3487 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5138 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2649 -DE/DX = 0.0 ! ! A3 A(1,2,8) 117.0524 -DE/DX = 0.0 ! ! A4 A(4,2,8) 134.6827 -DE/DX = 0.0 ! ! A5 A(1,3,6) 108.2649 -DE/DX = 0.0 ! ! A6 A(1,3,9) 117.0524 -DE/DX = 0.0 ! ! A7 A(6,3,9) 134.6827 -DE/DX = 0.0 ! ! A8 A(2,4,5) 121.6353 -DE/DX = 0.0 ! ! A9 A(2,4,6) 107.9782 -DE/DX = 0.0 ! ! A10 A(5,4,6) 130.3865 -DE/DX = 0.0 ! ! A11 A(3,6,4) 107.9782 -DE/DX = 0.0 ! ! A12 A(3,6,7) 121.6353 -DE/DX = 0.0 ! ! A13 A(4,6,7) 130.3865 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,3,9) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D7 D(8,2,4,5) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,4,6) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,6,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(9,3,6,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,3,6,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,4,6,3) 0.0 -DE/DX = 0.0 ! ! D14 D(2,4,6,7) 180.0 -DE/DX = 0.0 ! ! D15 D(5,4,6,3) 180.0 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.958613 2 6 0 0.000000 -1.136567 -0.125459 3 6 0 0.000000 1.136567 -0.125459 4 6 0 0.000000 -0.674347 1.298948 5 1 0 0.000000 -1.380932 2.129579 6 6 0 0.000000 0.674347 1.298948 7 1 0 0.000000 1.380932 2.129579 8 8 0 0.000000 -2.223335 -0.672153 9 8 0 0.000000 2.223335 -0.672153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409231 0.000000 3 C 1.409231 2.273134 0.000000 4 C 2.356125 1.497525 2.303984 0.000000 5 H 3.382884 2.268239 3.379792 1.090509 0.000000 6 C 2.356125 2.303984 1.497525 1.348695 2.216782 7 H 3.382884 3.379792 2.268239 2.216782 2.761864 8 O 2.241713 1.216528 3.404088 2.506911 2.925636 9 O 2.241713 3.404088 1.216528 3.504540 4.565134 6 7 8 9 6 C 0.000000 7 H 1.090509 0.000000 8 O 3.504540 4.565134 0.000000 9 O 2.506911 2.925636 4.446670 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.956967 2 6 0 0.000000 1.136567 0.123812 3 6 0 0.000000 -1.136567 0.123812 4 6 0 0.000000 0.674347 -1.300594 5 1 0 0.000000 1.380932 -2.131226 6 6 0 0.000000 -0.674347 -1.300594 7 1 0 0.000000 -1.380932 -2.131226 8 8 0 0.000000 2.223335 0.670507 9 8 0 0.000000 -2.223335 0.670507 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3997374 2.4786455 1.7866633 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.56142 -1.46441 -1.39467 -1.28146 -0.99103 Alpha occ. eigenvalues -- -0.85100 -0.84152 -0.69441 -0.65604 -0.65402 Alpha occ. eigenvalues -- -0.61330 -0.57423 -0.56928 -0.56432 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44186 Alpha virt. eigenvalues -- -0.05948 0.03455 0.03504 0.04414 0.06284 Alpha virt. eigenvalues -- 0.08130 0.11909 0.12557 0.13334 0.17668 Alpha virt. eigenvalues -- 0.20775 0.21023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.687663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687663 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153127 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809174 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153127 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809174 0.000000 0.000000 8 O 0.000000 6.223930 0.000000 9 O 0.000000 0.000000 6.223930 Mulliken charges: 1 1 O -0.252211 2 C 0.312337 3 C 0.312337 4 C -0.153127 5 H 0.190826 6 C -0.153127 7 H 0.190826 8 O -0.223930 9 O -0.223930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252211 2 C 0.312337 3 C 0.312337 4 C 0.037699 6 C 0.037699 8 O -0.223930 9 O -0.223930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5763 Tot= 4.5763 N-N= 1.770186194860D+02 E-N=-3.014718543367D+02 KE=-2.375795597231D+01 Symmetry A1 KE=-1.209819952812D+01 Symmetry A2 KE=-9.377313357825D-01 Symmetry B1 KE=-2.568660322953D+00 Symmetry B2 KE=-8.153364785454D+00 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RAM1|ZDO|C4H2O3|RP2513|20-Jan-2016 |0||# opt=calcfc freq am1 geom=connectivity||Title Card Required||0,1| O,0.,0.,-0.9586133521|C,0.,-1.1365667636,-0.1254585996|C,0.,1.13656676 36,-0.1254585996|C,0.,-0.674347316,1.2989476848|H,0.,-1.3809321809,2.1 295788297|C,0.,0.674347316,1.2989476848|H,0.,1.3809321809,2.1295788297 |O,0.,-2.223335184,-0.6721534739|O,0.,2.223335184,-0.6721534739||Versi on=EM64W-G09RevD.01|State=1-A1|HF=-0.1218242|RMSD=1.413e-009|RMSF=3.07 0e-005|Dipole=0.,0.,1.800457|PG=C02V [C2(O1),SGV(C4H2O2)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 12:30:34 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 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; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\maleic an opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,-0.9586133521 C,0,0.,-1.1365667636,-0.1254585996 C,0,0.,1.1365667636,-0.1254585996 C,0,0.,-0.674347316,1.2989476848 H,0,0.,-1.3809321809,2.1295788297 C,0,0.,0.674347316,1.2989476848 H,0,0.,1.3809321809,2.1295788297 O,0,0.,-2.223335184,-0.6721534739 O,0,0.,2.223335184,-0.6721534739 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4092 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.4975 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.2165 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.4975 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2165 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3487 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5138 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2649 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 117.0524 calculate D2E/DX2 analytically ! ! A4 A(4,2,8) 134.6827 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 108.2649 calculate D2E/DX2 analytically ! ! A6 A(1,3,9) 117.0524 calculate D2E/DX2 analytically ! ! A7 A(6,3,9) 134.6827 calculate D2E/DX2 analytically ! ! A8 A(2,4,5) 121.6353 calculate D2E/DX2 analytically ! ! A9 A(2,4,6) 107.9782 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 130.3865 calculate D2E/DX2 analytically ! ! A11 A(3,6,4) 107.9782 calculate D2E/DX2 analytically ! ! A12 A(3,6,7) 121.6353 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 130.3865 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(8,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,2,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,3,6,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,3,6,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,4,6,3) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,3) 180.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 0.0 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.958613 2 6 0 0.000000 -1.136567 -0.125459 3 6 0 0.000000 1.136567 -0.125459 4 6 0 0.000000 -0.674347 1.298948 5 1 0 0.000000 -1.380932 2.129579 6 6 0 0.000000 0.674347 1.298948 7 1 0 0.000000 1.380932 2.129579 8 8 0 0.000000 -2.223335 -0.672153 9 8 0 0.000000 2.223335 -0.672153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409231 0.000000 3 C 1.409231 2.273134 0.000000 4 C 2.356125 1.497525 2.303984 0.000000 5 H 3.382884 2.268239 3.379792 1.090509 0.000000 6 C 2.356125 2.303984 1.497525 1.348695 2.216782 7 H 3.382884 3.379792 2.268239 2.216782 2.761864 8 O 2.241713 1.216528 3.404088 2.506911 2.925636 9 O 2.241713 3.404088 1.216528 3.504540 4.565134 6 7 8 9 6 C 0.000000 7 H 1.090509 0.000000 8 O 3.504540 4.565134 0.000000 9 O 2.506911 2.925636 4.446670 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.956967 2 6 0 0.000000 1.136567 0.123812 3 6 0 0.000000 -1.136567 0.123812 4 6 0 0.000000 0.674347 -1.300594 5 1 0 0.000000 1.380932 -2.131226 6 6 0 0.000000 -0.674347 -1.300594 7 1 0 0.000000 -1.380932 -2.131226 8 8 0 0.000000 2.223335 0.670507 9 8 0 0.000000 -2.223335 0.670507 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3997374 2.4786455 1.7866633 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0186194860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\maleic an opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. SCF Done: E(RAM1) = -0.121824205595 A.U. after 2 cycles NFock= 1 Conv=0.13D-09 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873447. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=4.16D-01 Max=4.35D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.01D-02 Max=2.26D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=6.65D-03 Max=6.13D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=1.38D-03 Max=9.65D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=1.83D-04 Max=8.33D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=1.85D-05 Max=9.00D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=2.01D-06 Max=1.04D-05 NDo= 18 LinEq1: Iter= 7 NonCon= 16 RMS=2.67D-07 Max=1.21D-06 NDo= 18 LinEq1: Iter= 8 NonCon= 5 RMS=3.13D-08 Max=1.95D-07 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=4.34D-09 Max=2.40D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.56142 -1.46441 -1.39467 -1.28146 -0.99103 Alpha occ. eigenvalues -- -0.85100 -0.84152 -0.69441 -0.65604 -0.65402 Alpha occ. eigenvalues -- -0.61330 -0.57423 -0.56928 -0.56432 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44186 Alpha virt. eigenvalues -- -0.05948 0.03455 0.03504 0.04414 0.06284 Alpha virt. eigenvalues -- 0.08130 0.11909 0.12557 0.13334 0.17668 Alpha virt. eigenvalues -- 0.20775 0.21023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.687663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687663 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153127 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809174 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153127 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809174 0.000000 0.000000 8 O 0.000000 6.223930 0.000000 9 O 0.000000 0.000000 6.223930 Mulliken charges: 1 1 O -0.252211 2 C 0.312337 3 C 0.312337 4 C -0.153127 5 H 0.190826 6 C -0.153127 7 H 0.190826 8 O -0.223930 9 O -0.223930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252211 2 C 0.312337 3 C 0.312337 4 C 0.037699 6 C 0.037699 8 O -0.223930 9 O -0.223930 APT charges: 1 1 O -0.869159 2 C 1.147039 3 C 1.147039 4 C -0.227438 5 H 0.204161 6 C -0.227438 7 H 0.204161 8 O -0.689180 9 O -0.689180 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.869159 2 C 1.147039 3 C 1.147039 4 C -0.023276 6 C -0.023276 8 O -0.689180 9 O -0.689180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5763 Tot= 4.5763 N-N= 1.770186194860D+02 E-N=-3.014718543363D+02 KE=-2.375795597225D+01 Symmetry A1 KE=-1.209819952804D+01 Symmetry A2 KE=-9.377313357753D-01 Symmetry B1 KE=-2.568660322924D+00 Symmetry B2 KE=-8.153364785513D+00 Exact polarizability: 8.027 0.000 78.565 0.000 0.000 37.648 Approx polarizability: 6.096 0.000 71.452 0.000 0.000 28.177 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0247 -0.0137 -0.0008 4.5525 4.8907 4.9555 Low frequencies --- 155.7831 265.9133 382.6920 Diagonal vibrational polarizability: 5.1668333 11.9041007 7.3229114 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- 155.7831 265.9133 382.6920 Red. masses -- 15.8573 3.6767 13.5034 Frc consts -- 0.2267 0.1532 1.1652 IR Inten -- 1.0496 0.0000 23.8413 Atom AN X Y Z X Y Z X Y Z 1 8 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.30 2 6 0.11 0.00 0.00 0.14 0.00 0.00 0.00 -0.01 0.19 3 6 0.11 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.19 4 6 0.04 0.00 0.00 0.27 0.00 0.00 0.00 -0.02 0.21 5 1 -0.03 0.00 0.00 0.62 0.00 0.00 0.00 0.03 0.25 6 6 0.04 0.00 0.00 -0.27 0.00 0.00 0.00 0.02 0.21 7 1 -0.03 0.00 0.00 -0.62 0.00 0.00 0.00 -0.03 0.25 8 8 -0.47 0.00 0.00 -0.14 0.00 0.00 0.00 0.31 -0.47 9 8 -0.47 0.00 0.00 0.14 0.00 0.00 0.00 -0.31 -0.47 4 5 6 B2 B1 A1 Frequencies -- 522.1329 597.8952 696.9030 Red. masses -- 6.3636 3.2330 11.6603 Frc consts -- 1.0222 0.6809 3.3366 IR Inten -- 12.0918 3.3046 0.0839 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.21 0.00 -0.16 0.00 0.00 0.00 0.00 -0.40 2 6 0.00 -0.15 0.23 0.28 0.00 0.00 0.00 0.38 -0.02 3 6 0.00 -0.15 -0.23 0.28 0.00 0.00 0.00 -0.38 -0.02 4 6 0.00 0.14 0.16 -0.02 0.00 0.00 0.00 0.03 0.12 5 1 0.00 0.39 0.37 -0.64 0.00 0.00 0.00 -0.28 -0.15 6 6 0.00 0.14 -0.16 -0.02 0.00 0.00 0.00 -0.03 0.12 7 1 0.00 0.39 -0.37 -0.64 0.00 0.00 0.00 0.28 -0.15 8 8 0.00 0.09 -0.25 -0.07 0.00 0.00 0.00 0.37 0.14 9 8 0.00 0.09 0.25 -0.07 0.00 0.00 0.00 -0.37 0.14 7 8 9 A2 B2 B1 Frequencies -- 703.8772 761.3066 912.9505 Red. masses -- 3.6152 8.2799 1.5784 Frc consts -- 1.0553 2.8275 0.7751 IR Inten -- 0.0000 9.4694 116.2727 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.04 0.00 0.00 2 6 0.32 0.00 0.00 0.00 -0.09 -0.24 -0.11 0.00 0.00 3 6 -0.32 0.00 0.00 0.00 -0.09 0.24 -0.11 0.00 0.00 4 6 -0.10 0.00 0.00 0.00 0.37 -0.21 0.12 0.00 0.00 5 1 -0.62 0.00 0.00 0.00 0.39 -0.20 -0.69 0.00 0.00 6 6 0.10 0.00 0.00 0.00 0.37 0.21 0.12 0.00 0.00 7 1 0.62 0.00 0.00 0.00 0.39 0.20 -0.69 0.00 0.00 8 8 -0.08 0.00 0.00 0.00 -0.21 -0.12 0.02 0.00 0.00 9 8 0.08 0.00 0.00 0.00 -0.21 0.12 0.02 0.00 0.00 10 11 12 A2 B2 A1 Frequencies -- 976.9624 1051.5998 1086.0433 Red. masses -- 1.6992 2.3624 4.7270 Frc consts -- 0.9556 1.5392 3.2850 IR Inten -- 0.0000 22.5703 0.8117 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 2 6 0.06 0.00 0.00 0.00 -0.03 -0.07 0.00 -0.06 -0.08 3 6 -0.06 0.00 0.00 0.00 -0.03 0.07 0.00 0.06 -0.08 4 6 -0.17 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 0.32 5 1 0.68 0.00 0.00 0.00 0.42 0.52 0.00 -0.57 -0.15 6 6 0.17 0.00 0.00 0.00 -0.04 -0.13 0.00 0.01 0.32 7 1 -0.68 0.00 0.00 0.00 0.42 -0.52 0.00 0.57 -0.15 8 8 -0.01 0.00 0.00 0.00 -0.08 -0.01 0.00 -0.14 -0.08 9 8 0.01 0.00 0.00 0.00 -0.08 0.01 0.00 0.14 -0.08 13 14 15 A1 B2 B2 Frequencies -- 1098.0923 1198.9507 1300.6705 Red. masses -- 1.2360 5.0885 2.4833 Frc consts -- 0.8781 4.3096 2.4752 IR Inten -- 19.0921 274.3759 0.3416 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.11 0.00 0.36 0.00 0.00 -0.01 0.00 2 6 0.00 -0.02 0.01 0.00 -0.19 0.22 0.00 0.03 -0.08 3 6 0.00 0.02 0.01 0.00 -0.19 -0.22 0.00 0.03 0.08 4 6 0.00 0.01 0.04 0.00 0.06 -0.06 0.00 0.08 0.23 5 1 0.00 0.52 0.48 0.00 -0.39 -0.43 0.00 -0.57 -0.34 6 6 0.00 -0.01 0.04 0.00 0.06 0.06 0.00 0.08 -0.23 7 1 0.00 -0.52 0.48 0.00 -0.39 0.43 0.00 -0.57 0.34 8 8 0.00 -0.01 -0.01 0.00 -0.06 -0.01 0.00 -0.04 -0.02 9 8 0.00 0.01 -0.01 0.00 -0.06 0.01 0.00 -0.04 0.02 16 17 18 A1 A1 B2 Frequencies -- 1383.7462 1771.7190 2113.0417 Red. masses -- 8.2044 8.1935 13.1811 Frc consts -- 9.2557 15.1535 34.6751 IR Inten -- 135.5992 3.7304 711.8226 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.35 0.00 0.00 0.01 0.00 0.01 0.00 2 6 0.00 -0.22 0.42 0.00 -0.03 0.01 0.00 0.50 0.31 3 6 0.00 0.22 0.42 0.00 0.03 0.01 0.00 0.50 -0.31 4 6 0.00 -0.02 -0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 5 1 0.00 -0.29 -0.33 0.00 0.20 -0.36 0.00 0.01 0.03 6 6 0.00 0.02 -0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 7 1 0.00 0.29 -0.33 0.00 -0.20 -0.36 0.00 0.01 -0.03 8 8 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 9 8 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 0.18 19 20 21 A1 B2 A1 Frequencies -- 2195.3200 3240.3473 3252.6284 Red. masses -- 12.8635 1.0817 1.0972 Frc consts -- 36.5264 6.6918 6.8390 IR Inten -- 50.3192 112.8385 107.7075 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 -0.06 0.00 0.04 -0.04 0.00 0.04 -0.05 5 1 0.00 0.07 -0.04 0.00 -0.46 0.54 0.00 -0.46 0.54 6 6 0.00 -0.02 -0.06 0.00 0.04 0.04 0.00 -0.04 -0.05 7 1 0.00 -0.07 -0.04 0.00 -0.46 -0.54 0.00 0.46 0.54 8 8 0.00 -0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.00238 728.115891010.11827 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.30714 0.11896 0.08575 Rotational constants (GHZ): 6.39974 2.47865 1.78666 Zero-point vibrational energy 153532.2 (Joules/Mol) 36.69507 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.14 382.59 550.61 751.23 860.24 (Kelvin) 1002.69 1012.72 1095.35 1313.53 1405.63 1513.02 1562.57 1579.91 1725.02 1871.37 1990.90 2549.11 3040.19 3158.57 4662.13 4679.80 Zero-point correction= 0.058477 (Hartree/Particle) Thermal correction to Energy= 0.063630 Thermal correction to Enthalpy= 0.064575 Thermal correction to Gibbs Free Energy= 0.029982 Sum of electronic and zero-point Energies= -0.063347 Sum of electronic and thermal Energies= -0.058194 Sum of electronic and thermal Enthalpies= -0.057250 Sum of electronic and thermal Free Energies= -0.091842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.929 18.002 72.806 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 25.453 Vibrational 38.151 12.040 7.695 Vibration 1 0.620 1.896 2.600 Vibration 2 0.672 1.736 1.623 Vibration 3 0.752 1.507 1.029 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.161920D-13 -13.790701 -31.754262 Total V=0 0.127921D+14 13.106941 30.179847 Vib (Bot) 0.520923D-26 -26.283227 -60.519366 Vib (Bot) 1 0.129940D+01 0.113743 0.261902 Vib (Bot) 2 0.728289D+00 -0.137697 -0.317058 Vib (Bot) 3 0.471566D+00 -0.326457 -0.751696 Vib (Bot) 4 0.308538D+00 -0.510691 -1.175910 Vib (Bot) 5 0.250283D+00 -0.601569 -1.385163 Vib (V=0) 0.411543D+01 0.614415 1.414742 Vib (V=0) 1 0.189228D+01 0.276985 0.637782 Vib (V=0) 2 0.138340D+01 0.140949 0.324548 Vib (V=0) 3 0.118730D+01 0.074559 0.171678 Vib (V=0) 4 0.108753D+01 0.036443 0.083912 Vib (V=0) 5 0.105914D+01 0.024955 0.057461 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.815134D+05 4.911229 11.308523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000024095 2 6 0.000000000 -0.000008342 0.000053757 3 6 0.000000000 0.000008342 0.000053757 4 6 0.000000000 -0.000002411 -0.000054676 5 1 0.000000000 0.000020050 0.000007345 6 6 0.000000000 0.000002411 -0.000054676 7 1 0.000000000 -0.000020050 0.000007345 8 8 0.000000000 0.000077414 0.000005621 9 8 0.000000000 -0.000077414 0.000005621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077414 RMS 0.000030702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071683 RMS 0.000027164 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00916 0.01018 0.02073 0.02678 0.04407 Eigenvalues --- 0.05435 0.09035 0.09529 0.12226 0.16712 Eigenvalues --- 0.23832 0.29593 0.32981 0.36218 0.38108 Eigenvalues --- 0.39421 0.42050 0.51530 0.77573 1.19051 Eigenvalues --- 1.20340 Angle between quadratic step and forces= 49.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014056 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.60D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66306 -0.00003 0.00000 0.00001 0.00001 2.66307 R2 2.66306 -0.00003 0.00000 0.00001 0.00001 2.66307 R3 2.82991 -0.00005 0.00000 -0.00017 -0.00017 2.82975 R4 2.29891 -0.00007 0.00000 -0.00004 -0.00004 2.29886 R5 2.82991 -0.00005 0.00000 -0.00017 -0.00017 2.82975 R6 2.29891 -0.00007 0.00000 -0.00004 -0.00004 2.29886 R7 2.06076 -0.00001 0.00000 -0.00001 -0.00001 2.06075 R8 2.54866 -0.00004 0.00000 0.00000 0.00000 2.54867 R9 2.06076 -0.00001 0.00000 -0.00001 -0.00001 2.06075 A1 1.87647 -0.00003 0.00000 -0.00007 -0.00007 1.87640 A2 1.88958 0.00002 0.00000 0.00003 0.00003 1.88961 A3 2.04295 -0.00004 0.00000 -0.00021 -0.00021 2.04274 A4 2.35066 0.00002 0.00000 0.00018 0.00018 2.35084 A5 1.88958 0.00002 0.00000 0.00003 0.00003 1.88961 A6 2.04295 -0.00004 0.00000 -0.00021 -0.00021 2.04274 A7 2.35066 0.00002 0.00000 0.00018 0.00018 2.35084 A8 2.12294 0.00002 0.00000 0.00025 0.00025 2.12318 A9 1.88458 0.00000 0.00000 0.00000 0.00000 1.88458 A10 2.27567 -0.00002 0.00000 -0.00025 -0.00025 2.27542 A11 1.88458 0.00000 0.00000 0.00000 0.00000 1.88458 A12 2.12294 0.00002 0.00000 0.00025 0.00025 2.12318 A13 2.27567 -0.00002 0.00000 -0.00025 -0.00025 2.27542 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-3.718559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4092 -DE/DX = 0.0 ! ! R3 R(2,4) 1.4975 -DE/DX = -0.0001 ! ! R4 R(2,8) 1.2165 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.4975 -DE/DX = -0.0001 ! ! R6 R(3,9) 1.2165 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3487 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5138 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2649 -DE/DX = 0.0 ! ! A3 A(1,2,8) 117.0524 -DE/DX = 0.0 ! ! A4 A(4,2,8) 134.6827 -DE/DX = 0.0 ! ! A5 A(1,3,6) 108.2649 -DE/DX = 0.0 ! ! A6 A(1,3,9) 117.0524 -DE/DX = 0.0 ! ! A7 A(6,3,9) 134.6827 -DE/DX = 0.0 ! ! A8 A(2,4,5) 121.6353 -DE/DX = 0.0 ! ! A9 A(2,4,6) 107.9782 -DE/DX = 0.0 ! ! A10 A(5,4,6) 130.3865 -DE/DX = 0.0 ! ! A11 A(3,6,4) 107.9782 -DE/DX = 0.0 ! ! A12 A(3,6,7) 121.6353 -DE/DX = 0.0 ! ! A13 A(4,6,7) 130.3865 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,3,9) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D7 D(8,2,4,5) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,4,6) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,6,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(9,3,6,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,3,6,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,4,6,3) 0.0 -DE/DX = 0.0 ! ! D14 D(2,4,6,7) 180.0 -DE/DX = 0.0 ! ! D15 D(5,4,6,3) 180.0 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RAM1|ZDO|C4H2O3|RP2513|20-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Tit le Card Required||0,1|O,0.,0.,-0.9586133521|C,0.,-1.1365667636,-0.1254 585996|C,0.,1.1365667636,-0.1254585996|C,0.,-0.674347316,1.2989476848| H,0.,-1.3809321809,2.1295788297|C,0.,0.674347316,1.2989476848|H,0.,1.3 809321809,2.1295788297|O,0.,-2.223335184,-0.6721534739|O,0.,2.22333518 4,-0.6721534739||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1218242|RMS D=1.263e-010|RMSF=3.070e-005|ZeroPoint=0.0584773|Thermal=0.0636304|Dip ole=0.,0.,1.800457|DipoleDeriv=-0.3211128,0.,0.,0.,-1.5538769,0.,0.,0. ,-0.7324872,0.4572337,0.,0.,0.,2.027619,0.0331938,0.,0.1717314,0.95626 51,0.4572337,0.,0.,0.,2.027619,-0.0331938,0.,-0.1717314,0.9562651,-0.1 873902,0.,0.,0.,-0.278639,0.009607,0.,-0.1262606,-0.2162835,0.1962322, 0.,0.,0.,0.2140641,-0.12404,0.,-0.133146,0.2021878,-0.1873902,0.,0.,0. ,-0.278639,-0.009607,0.,0.1262606,-0.2162835,0.1962322,0.,0.,0.,0.2140 641,0.12404,0.,0.133146,0.2021878,-0.3055141,0.,0.,0.,-1.1861019,-0.15 22303,0.,-0.3739238,-0.5759232,-0.3055141,0.,0.,0.,-1.1861019,0.152230 3,0.,0.3739238,-0.5759232|Polar=8.0273094,0.,78.5648902,0.,0.,37.64795 27|HyperPolar=0.,0.,0.,0.,5.8092146,0.,46.3330514,0.,0.,37.1226873|PG= C02V [C2(O1),SGV(C4H2O2)]|NImag=0||0.04209921,0.,0.55129865,0.,0.,0.54 426499,-0.04932782,0.,0.,0.16581473,0.,-0.14323918,0.13569546,0.,1.220 31616,0.,0.11341663,-0.20874915,0.,0.39631267,0.71296957,-0.04932782,0 .,0.,-0.00909323,0.,0.,0.16581473,0.,-0.14323918,-0.13569546,0.,-0.159 44954,0.03259136,0.,1.22031616,0.,-0.11341663,-0.20874915,0.,-0.032591 36,0.06325844,0.,-0.39631267,0.71296957,0.01811651,0.,0.,-0.08635273,0 .,0.,0.01056237,0.,0.,0.13942033,0.,-0.00434254,0.03066411,0.,-0.07031 807,-0.03626385,0.,-0.05854906,0.05979827,0.,0.95736794,0.,0.03161756, -0.08049256,0.,-0.06049886,-0.23410114,0.,0.05508803,-0.03142723,0.,-0 .13845995,0.65482541,-0.00096612,0.,0.,0.00723536,0.,0.,0.01045106,0., 0.,-0.04283244,0.,0.,0.02377508,0.,0.00143189,-0.00355540,0.,0.0086699 2,-0.00227388,0.,-0.00413165,-0.00042933,0.,-0.16048194,0.14489784,0., 0.18385773,0.,0.00244126,-0.00297934,0.,0.01164323,-0.02841940,0.,-0.0 0240334,-0.00392726,0.,0.14623382,-0.20698520,0.,-0.16160379,0.2357147 8,0.01811651,0.,0.,0.01056237,0.,0.,-0.08635273,0.,0.,-0.06270245,0.,0 .,0.00551098,0.,0.,0.13942033,0.,-0.00434254,-0.03066411,0.,-0.0585490 6,-0.05979827,0.,-0.07031807,0.03626385,0.,-0.61060293,0.01300107,0.,- 0.02764689,0.00350388,0.,0.95736794,0.,-0.03161756,-0.08049256,0.,-0.0 5508803,-0.03142723,0.,0.06049886,-0.23410114,0.,-0.01300107,-0.072125 37,0.,0.02320824,0.00438705,0.,0.13845995,0.65482541,-0.00096612,0.,0. ,0.01045106,0.,0.,0.00723536,0.,0.,0.00551098,0.,0.,-0.00106963,0.,0., -0.04283244,0.,0.,0.02377508,0.,0.00143189,0.00355540,0.,-0.00413165,0 .00042933,0.,0.00866992,0.00227388,0.,-0.02764689,-0.02320824,0.,-0.00 013100,0.00024960,0.,-0.16048194,-0.14489784,0.,0.18385773,0.,-0.00244 126,-0.00297934,0.,0.00240334,-0.00392726,0.,-0.01164323,-0.02841940,0 .,-0.00350388,0.00438705,0.,-0.00024960,0.00064291,0.,-0.14623382,-0.2 0698520,0.,0.16160379,0.23571478,0.01112880,0.,0.,-0.05365704,0.,0.,0. 00436604,0.,0.,0.01827065,0.,0.,-0.00061215,0.,0.,0.00000711,0.,0.,-0. 00149198,0.,0.,0.02279089,0.,-0.12949953,-0.00331518,0.,-0.80933775,-0 .42253888,0.,0.01603889,0.02187518,0.,-0.02788251,-0.02678163,0.,-0.00 171452,0.00020055,0.,0.00245607,-0.00434408,0.,0.00014654,0.00026520,0 .,0.95924659,0.,0.00370010,0.02008848,0.,-0.39601256,-0.26420764,0.,0. 00186370,-0.00539643,0.,-0.04526305,-0.02819728,0.,-0.00070598,0.00040 955,0.,0.00020449,-0.00588364,0.,-0.00071189,0.00115694,0.,0.43578198, 0.28035614,0.01112880,0.,0.,0.00436604,0.,0.,-0.05365704,0.,0.,0.00000 711,0.,0.,-0.00149198,0.,0.,0.01827065,0.,0.,-0.00061215,0.,0.,-0.0008 0254,0.,0.,0.02279089,0.,-0.12949953,0.00331518,0.,0.01603889,-0.02187 518,0.,-0.80933775,0.42253888,0.,0.00245607,0.00434408,0.,0.00014654,- 0.00026520,0.,-0.02788251,0.02678163,0.,-0.00171452,-0.00020055,0.,-0. 00945356,0.00114329,0.,0.95924659,0.,-0.00370010,0.02008848,0.,-0.0018 6370,-0.00539643,0.,0.39601256,-0.26420764,0.,-0.00020449,-0.00588364, 0.,0.00071189,0.00115694,0.,0.04526305,-0.02819728,0.,0.00070598,0.000 40955,0.,-0.00114329,0.00167409,0.,-0.43578198,0.28035614||0.,0.,0.000 02410,0.,0.00000834,-0.00005376,0.,-0.00000834,-0.00005376,0.,0.000002 41,0.00005468,0.,-0.00002005,-0.00000734,0.,-0.00000241,0.00005468,0., 0.00002005,-0.00000734,0.,-0.00007741,-0.00000562,0.,0.00007741,-0.000 00562|||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 12:30:38 2016.