Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9916. 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 08-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\psrwmaleicanhydride1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=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; -------------------- psrwmaleicanhydride1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66544 0. 1.28283 H 1.30015 0. 2.14424 C -0.66544 0. 1.28283 H -1.30015 0. 2.14424 C -1.1191 0. -0.18125 C 1.1191 0. -0.18125 O 0. 0. -1.08435 O -2.31257 0. -0.55204 O 2.31257 0. -0.55204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3309 estimate D2E/DX2 ! ! R3 R(1,6) 1.5328 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.5328 estimate D2E/DX2 ! ! R6 R(5,7) 1.438 estimate D2E/DX2 ! ! R7 R(5,8) 1.2497 estimate D2E/DX2 ! ! R8 R(6,7) 1.438 estimate D2E/DX2 ! ! R9 R(6,9) 1.2497 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3837 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.4005 estimate D2E/DX2 ! ! A3 A(3,1,6) 107.2158 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.3837 estimate D2E/DX2 ! ! A5 A(1,3,5) 107.2158 estimate D2E/DX2 ! ! A6 A(4,3,5) 126.4005 estimate D2E/DX2 ! ! A7 A(3,5,7) 111.6873 estimate D2E/DX2 ! ! A8 A(3,5,8) 124.4747 estimate D2E/DX2 ! ! A9 A(7,5,8) 123.838 estimate D2E/DX2 ! ! A10 A(1,6,7) 111.6873 estimate D2E/DX2 ! ! A11 A(1,6,9) 124.4747 estimate D2E/DX2 ! ! A12 A(7,6,9) 123.838 estimate D2E/DX2 ! ! A13 A(5,7,6) 102.1938 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,5,8) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,7) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,5,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,5,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(8,5,7,6) 180.0 estimate D2E/DX2 ! ! D15 D(1,6,7,5) 0.0 estimate D2E/DX2 ! ! D16 D(9,6,7,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 6 0 0.665445 0.000000 1.282831 2 1 0 1.300154 0.000000 2.144244 3 6 0 -0.665445 0.000000 1.282831 4 1 0 -1.300154 0.000000 2.144244 5 6 0 -1.119097 0.000000 -0.181253 6 6 0 1.119097 0.000000 -0.181253 7 8 0 0.000000 0.000000 -1.084350 8 8 0 -2.312569 0.000000 -0.552039 9 8 0 2.312569 0.000000 -0.552039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069995 0.000000 3 C 1.330890 2.146069 0.000000 4 H 2.146069 2.600309 1.069995 0.000000 5 C 2.308274 3.355698 1.532756 2.332535 0.000000 6 C 1.532756 2.332535 2.308274 3.355698 2.238193 7 O 2.458935 3.480549 2.458935 3.480549 1.438041 8 O 3.497901 4.507961 2.465718 2.880091 1.249743 9 O 2.465718 2.880091 3.497901 4.507961 3.451639 6 7 8 9 6 C 0.000000 7 O 1.438041 0.000000 8 O 3.451639 2.373042 0.000000 9 O 1.249743 2.373042 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 6 0 0.000000 0.665445 -1.282831 2 1 0 0.000000 1.300154 -2.144244 3 6 0 0.000000 -0.665445 -1.282831 4 1 0 0.000000 -1.300154 -2.144244 5 6 0 0.000000 -1.119097 0.181253 6 6 0 0.000000 1.119097 0.181253 7 8 0 0.000000 0.000000 1.084350 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) = -0.100681656434 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9957 ********************************************************************** 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 C 4.155739 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809624 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155739 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809624 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.700040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.700040 7 O 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 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.193585 0.000000 0.000000 8 O 0.000000 6.237804 0.000000 9 O 0.000000 0.000000 6.237804 Mulliken charges: 1 1 C -0.155739 2 H 0.190376 3 C -0.155739 4 H 0.190376 5 C 0.299960 6 C 0.299960 7 O -0.193585 8 O -0.237804 9 O -0.237804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034637 3 C 0.034637 5 C 0.299960 6 C 0.299960 7 O -0.193585 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 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 6 0.002351024 0.000000000 -0.037381955 2 1 0.017513710 0.000000000 0.005211879 3 6 -0.002351024 0.000000000 -0.037381955 4 1 -0.017513710 0.000000000 0.005211879 5 6 -0.058645072 0.000000000 0.001326242 6 6 0.058645072 0.000000000 0.001326242 7 8 0.000000000 0.000000000 0.059061165 8 8 0.072650695 0.000000000 0.001313252 9 8 -0.072650695 0.000000000 0.001313252 ------------------------------------------------------------------- Cartesian Forces: Max 0.072650695 RMS 0.030063875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 -- first step. ITU= 0 Eigenvalues --- 0.00578 0.00607 0.00783 0.01351 0.01525 Eigenvalues --- 0.02076 0.16000 0.16000 0.22717 0.24731 Eigenvalues --- 0.25000 0.25000 0.28292 0.29083 0.37231 Eigenvalues --- 0.37231 0.38301 0.38800 0.56998 0.83332 Eigenvalues --- 0.83332 RFO step: Lambda=-3.91168063D-02 EMin= 5.78252153D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.06462742 RMS(Int)= 0.00295227 Iteration 2 RMS(Cart)= 0.00340913 RMS(Int)= 0.00031977 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00031974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031974 ClnCor: largest displacement from symmetrization is 2.89D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02200 0.01458 0.00000 0.03362 0.03362 2.05562 R2 2.51502 0.02785 0.00000 0.04530 0.04476 2.55978 R3 2.89649 -0.02836 0.00000 -0.07933 -0.07949 2.81700 R4 2.02200 0.01458 0.00000 0.03362 0.03362 2.05562 R5 2.89649 -0.02836 0.00000 -0.07933 -0.07949 2.81700 R6 2.71750 -0.03566 0.00000 -0.08122 -0.08079 2.63671 R7 2.36167 -0.06977 0.00000 -0.07584 -0.07584 2.28583 R8 2.71750 -0.03566 0.00000 -0.08122 -0.08079 2.63671 R9 2.36167 -0.06977 0.00000 -0.07584 -0.07584 2.28583 A1 2.20581 0.01248 0.00000 0.05166 0.05204 2.25785 A2 2.20611 -0.00978 0.00000 -0.05436 -0.05397 2.15213 A3 1.87127 -0.00270 0.00000 0.00270 0.00193 1.87320 A4 2.20581 0.01248 0.00000 0.05166 0.05204 2.25785 A5 1.87127 -0.00270 0.00000 0.00270 0.00193 1.87320 A6 2.20611 -0.00978 0.00000 -0.05436 -0.05397 2.15213 A7 1.94931 -0.01242 0.00000 -0.04362 -0.04342 1.90589 A8 2.17249 0.03018 0.00000 0.10045 0.10035 2.27284 A9 2.16138 -0.01776 0.00000 -0.05683 -0.05692 2.10446 A10 1.94931 -0.01242 0.00000 -0.04362 -0.04342 1.90589 A11 2.17249 0.03018 0.00000 0.10045 0.10035 2.27284 A12 2.16138 -0.01776 0.00000 -0.05683 -0.05692 2.10446 A13 1.78362 0.03025 0.00000 0.08184 0.08298 1.86660 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069769 0.000450 NO RMS Force 0.022527 0.000300 NO Maximum Displacement 0.206998 0.001800 NO RMS Displacement 0.065066 0.001200 NO Predicted change in Energy=-2.128217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677289 0.000000 1.278693 2 1 0 1.367234 0.000000 2.119677 3 6 0 -0.677289 0.000000 1.278693 4 1 0 -1.367234 0.000000 2.119677 5 6 0 -1.121239 0.000000 -0.144357 6 6 0 1.121239 0.000000 -0.144357 7 8 0 0.000000 0.000000 -0.974811 8 8 0 -2.235531 0.000000 -0.614999 9 8 0 2.235531 0.000000 -0.614999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087786 0.000000 3 C 1.354578 2.210730 0.000000 4 H 2.210730 2.734468 1.087786 0.000000 5 C 2.293420 3.364275 1.490691 2.277358 0.000000 6 C 1.490691 2.277358 2.293420 3.364275 2.242478 7 O 2.353083 3.383073 2.353083 3.383073 1.395289 8 O 3.474276 4.523093 2.452384 2.869214 1.209608 9 O 2.452384 2.869214 3.474276 4.523093 3.389604 6 7 8 9 6 C 0.000000 7 O 1.395289 0.000000 8 O 3.389604 2.264302 0.000000 9 O 1.209608 2.264302 4.471062 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 6 0 0.000000 0.677289 -1.274435 2 1 0 0.000000 1.367234 -2.115418 3 6 0 0.000000 -0.677289 -1.274435 4 1 0 0.000000 -1.367234 -2.115418 5 6 0 0.000000 -1.121239 0.148615 6 6 0 0.000000 1.121239 0.148615 7 8 0 0.000000 0.000000 0.979070 8 8 0 0.000000 -2.235531 0.619257 9 8 0 0.000000 2.235531 0.619257 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6539729 2.4674080 1.7999540 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 177.4579285342 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\psrwmaleicanhydride1.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=2.00D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.119207879546 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9950 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 6 -0.015516127 0.000000000 0.008053576 2 1 0.002654506 0.000000000 -0.000198926 3 6 0.015516127 0.000000000 0.008053576 4 1 -0.002654506 0.000000000 -0.000198926 5 6 -0.007665839 0.000000000 0.017464426 6 6 0.007665839 0.000000000 0.017464426 7 8 0.000000000 0.000000000 -0.016976310 8 8 -0.012955439 0.000000000 -0.016830921 9 8 0.012955439 0.000000000 -0.016830921 ------------------------------------------------------------------- Cartesian Forces: Max 0.017464426 RMS 0.009705624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018483255 RMS 0.007075507 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= -1.85D-02 DEPred=-2.13D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9994D-01 Trust test= 8.71D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00569 0.00823 0.01399 0.01606 Eigenvalues --- 0.02171 0.15654 0.16000 0.20679 0.22736 Eigenvalues --- 0.24867 0.25000 0.28302 0.30608 0.37092 Eigenvalues --- 0.37231 0.38907 0.44516 0.57001 0.83332 Eigenvalues --- 1.01912 RFO step: Lambda=-4.68915190D-03 EMin= 5.32576724D-03 Quartic linear search produced a step of -0.03565. Iteration 1 RMS(Cart)= 0.02833648 RMS(Int)= 0.00082687 Iteration 2 RMS(Cart)= 0.00082838 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000433 ClnCor: largest displacement from symmetrization is 2.60D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 0.00153 -0.00120 0.00922 0.00802 2.06364 R2 2.55978 -0.00111 -0.00160 0.00413 0.00252 2.56230 R3 2.81700 0.01100 0.00283 0.02233 0.02516 2.84216 R4 2.05562 0.00153 -0.00120 0.00922 0.00802 2.06364 R5 2.81700 0.01100 0.00283 0.02233 0.02516 2.84216 R6 2.63671 0.01218 0.00288 0.01757 0.02045 2.65717 R7 2.28583 0.01848 0.00270 0.00951 0.01221 2.29804 R8 2.63671 0.01218 0.00288 0.01757 0.02045 2.65717 R9 2.28583 0.01848 0.00270 0.00951 0.01221 2.29804 A1 2.25785 0.00066 -0.00186 0.01728 0.01543 2.27328 A2 2.15213 -0.00382 0.00192 -0.02658 -0.02465 2.12748 A3 1.87320 0.00315 -0.00007 0.00930 0.00922 1.88242 A4 2.25785 0.00066 -0.00186 0.01728 0.01543 2.27328 A5 1.87320 0.00315 -0.00007 0.00930 0.00922 1.88242 A6 2.15213 -0.00382 0.00192 -0.02658 -0.02465 2.12748 A7 1.90589 -0.00406 0.00155 -0.02180 -0.02025 1.88564 A8 2.27284 0.01399 -0.00358 0.06876 0.06518 2.33802 A9 2.10446 -0.00993 0.00203 -0.04696 -0.04493 2.05953 A10 1.90589 -0.00406 0.00155 -0.02180 -0.02025 1.88564 A11 2.27284 0.01399 -0.00358 0.06876 0.06518 2.33802 A12 2.10446 -0.00993 0.00203 -0.04696 -0.04493 2.05953 A13 1.86660 0.00181 -0.00296 0.02500 0.02205 1.88865 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018483 0.000450 NO RMS Force 0.007076 0.000300 NO Maximum Displacement 0.099963 0.001800 NO RMS Displacement 0.028260 0.001200 NO Predicted change in Energy=-2.384450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677956 0.000000 1.298734 2 1 0 1.383537 0.000000 2.132213 3 6 0 -0.677956 0.000000 1.298734 4 1 0 -1.383537 0.000000 2.132213 5 6 0 -1.139095 0.000000 -0.132832 6 6 0 1.139095 0.000000 -0.132832 7 8 0 0.000000 0.000000 -0.957219 8 8 0 -2.231125 0.000000 -0.667897 9 8 0 2.231125 0.000000 -0.667897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092030 0.000000 3 C 1.355913 2.223610 0.000000 4 H 2.223610 2.767074 1.092030 0.000000 5 C 2.313235 3.390295 1.504005 2.278197 0.000000 6 C 1.504005 2.278197 2.313235 3.390295 2.278190 7 O 2.355621 3.385079 2.355621 3.385079 1.406112 8 O 3.511466 4.572351 2.505987 2.925581 1.216069 9 O 2.505987 2.925581 3.511466 4.572351 3.412430 6 7 8 9 6 C 0.000000 7 O 1.406112 0.000000 8 O 3.412430 2.249806 0.000000 9 O 1.216069 2.249806 4.462250 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 6 0 0.000000 0.677956 -1.300511 2 1 0 0.000000 1.383537 -2.133990 3 6 0 0.000000 -0.677956 -1.300511 4 1 0 0.000000 -1.383537 -2.133990 5 6 0 0.000000 -1.139095 0.131055 6 6 0 0.000000 1.139095 0.131055 7 8 0 0.000000 0.000000 0.955442 8 8 0 0.000000 -2.231125 0.666120 9 8 0 0.000000 2.231125 0.666120 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4136908 2.4619855 1.7790660 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 176.8648981617 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\psrwmaleicanhydride1.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) (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= 10 Cut=1.00D-07 Err=1.37D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121566025134 A.U. after 11 cycles NFock= 10 Conv=0.70D-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 6 -0.009233069 0.000000000 -0.003160291 2 1 -0.000892775 0.000000000 -0.001448148 3 6 0.009233069 0.000000000 -0.003160291 4 1 0.000892775 0.000000000 -0.001448148 5 6 0.002038342 0.000000000 0.009481839 6 6 -0.002038342 0.000000000 0.009481839 7 8 0.000000000 0.000000000 -0.006064132 8 8 0.001176457 0.000000000 -0.001841334 9 8 -0.001176457 0.000000000 -0.001841334 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481839 RMS 0.003994002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010957595 RMS 0.002476325 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.36D-03 DEPred=-2.38D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0513D-01 Trust test= 9.89D-01 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00543 0.00837 0.01417 0.01639 Eigenvalues --- 0.02207 0.13684 0.16000 0.17675 0.22722 Eigenvalues --- 0.25000 0.25929 0.28325 0.33533 0.37231 Eigenvalues --- 0.37799 0.38948 0.45026 0.62832 0.83332 Eigenvalues --- 1.03355 RFO step: Lambda=-6.40812666D-04 EMin= 5.03801601D-03 Quartic linear search produced a step of 0.01838. Iteration 1 RMS(Cart)= 0.00806459 RMS(Int)= 0.00006398 Iteration 2 RMS(Cart)= 0.00007224 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 1.83D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06364 -0.00168 0.00015 -0.00310 -0.00295 2.06068 R2 2.56230 -0.01096 0.00005 -0.01896 -0.01892 2.54338 R3 2.84216 -0.00464 0.00046 -0.01463 -0.01417 2.82799 R4 2.06364 -0.00168 0.00015 -0.00310 -0.00295 2.06068 R5 2.84216 -0.00464 0.00046 -0.01463 -0.01417 2.82799 R6 2.65717 -0.00015 0.00038 0.00237 0.00274 2.65991 R7 2.29804 -0.00025 0.00022 0.00023 0.00046 2.29849 R8 2.65717 -0.00015 0.00038 0.00237 0.00274 2.65991 R9 2.29804 -0.00025 0.00022 0.00023 0.00046 2.29849 A1 2.27328 -0.00023 0.00028 0.00393 0.00422 2.27750 A2 2.12748 -0.00076 -0.00045 -0.00610 -0.00655 2.12093 A3 1.88242 0.00099 0.00017 0.00216 0.00233 1.88475 A4 2.27328 -0.00023 0.00028 0.00393 0.00422 2.27750 A5 1.88242 0.00099 0.00017 0.00216 0.00233 1.88475 A6 2.12748 -0.00076 -0.00045 -0.00610 -0.00655 2.12093 A7 1.88564 0.00165 -0.00037 0.00428 0.00391 1.88955 A8 2.33802 0.00167 0.00120 0.01650 0.01770 2.35572 A9 2.05953 -0.00332 -0.00083 -0.02078 -0.02161 2.03792 A10 1.88564 0.00165 -0.00037 0.00428 0.00391 1.88955 A11 2.33802 0.00167 0.00120 0.01650 0.01770 2.35572 A12 2.05953 -0.00332 -0.00083 -0.02078 -0.02161 2.03792 A13 1.88865 -0.00527 0.00041 -0.01288 -0.01247 1.87618 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010958 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.022924 0.001800 NO RMS Displacement 0.008102 0.001200 NO Predicted change in Energy=-3.211407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672950 0.000000 1.299725 2 1 0 1.381027 0.000000 2.129029 3 6 0 -0.672950 0.000000 1.299725 4 1 0 -1.381027 0.000000 2.129029 5 6 0 -1.135103 0.000000 -0.123633 6 6 0 1.135103 0.000000 -0.123633 7 8 0 0.000000 0.000000 -0.955966 8 8 0 -2.218994 0.000000 -0.675531 9 8 0 2.218994 0.000000 -0.675531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090467 0.000000 3 C 1.345900 2.215077 0.000000 4 H 2.215077 2.762054 1.090467 0.000000 5 C 2.301087 3.377187 1.496506 2.266046 0.000000 6 C 1.496506 2.266046 2.301087 3.377187 2.270206 7 O 2.353933 3.380004 2.353933 3.380004 1.407564 8 O 3.502139 4.563519 2.508363 2.927071 1.216310 9 O 2.508363 2.927071 3.502139 4.563519 3.399199 6 7 8 9 6 C 0.000000 7 O 1.407564 0.000000 8 O 3.399199 2.236644 0.000000 9 O 1.216310 2.236644 4.437987 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 6 0 0.000000 0.672950 -1.301426 2 1 0 0.000000 1.381027 -2.130730 3 6 0 0.000000 -0.672950 -1.301426 4 1 0 0.000000 -1.381027 -2.130730 5 6 0 0.000000 -1.135103 0.121932 6 6 0 0.000000 1.135103 0.121932 7 8 0 0.000000 0.000000 0.954265 8 8 0 0.000000 -2.218994 0.673830 9 8 0 0.000000 2.218994 0.673830 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3918888 2.4876915 1.7907431 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 177.1169296102 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\psrwmaleicanhydride1.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=4.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121792171358 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 6 0.004063611 0.000000000 0.000990134 2 1 0.000004121 0.000000000 0.000237966 3 6 -0.004063611 0.000000000 0.000990134 4 1 -0.000004121 0.000000000 0.000237966 5 6 -0.001343499 0.000000000 -0.000734398 6 6 0.001343499 0.000000000 -0.000734398 7 8 0.000000000 0.000000000 -0.001689626 8 8 -0.001273592 0.000000000 0.000351110 9 8 0.001273592 0.000000000 0.000351110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063611 RMS 0.001307160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004203368 RMS 0.001026165 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.26D-04 DEPred=-3.21D-04 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 8.4853D-01 1.5505D-01 Trust test= 7.04D-01 RLast= 5.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00534 0.00836 0.01418 0.01650 Eigenvalues --- 0.02217 0.14399 0.16000 0.18436 0.22717 Eigenvalues --- 0.25000 0.25979 0.28320 0.32688 0.37231 Eigenvalues --- 0.37587 0.38927 0.44920 0.72295 0.83332 Eigenvalues --- 1.04135 RFO step: Lambda=-2.14957296D-05 EMin= 4.95389127D-03 Quartic linear search produced a step of -0.22950. Iteration 1 RMS(Cart)= 0.00291488 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 2.77D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 0.00018 0.00068 -0.00066 0.00002 2.06070 R2 2.54338 0.00420 0.00434 0.00075 0.00509 2.54847 R3 2.82799 0.00121 0.00325 -0.00153 0.00172 2.82971 R4 2.06068 0.00018 0.00068 -0.00066 0.00002 2.06070 R5 2.82799 0.00121 0.00325 -0.00153 0.00172 2.82971 R6 2.65991 0.00250 -0.00063 0.00436 0.00373 2.66364 R7 2.29849 0.00098 -0.00010 0.00047 0.00036 2.29885 R8 2.65991 0.00250 -0.00063 0.00436 0.00373 2.66364 R9 2.29849 0.00098 -0.00010 0.00047 0.00036 2.29885 A1 2.27750 -0.00016 -0.00097 -0.00035 -0.00132 2.27619 A2 2.12093 0.00015 0.00150 -0.00024 0.00126 2.12219 A3 1.88475 0.00001 -0.00053 0.00059 0.00005 1.88480 A4 2.27750 -0.00016 -0.00097 -0.00035 -0.00132 2.27619 A5 1.88475 0.00001 -0.00053 0.00059 0.00005 1.88480 A6 2.12093 0.00015 0.00150 -0.00024 0.00126 2.12219 A7 1.88955 -0.00031 -0.00090 0.00071 -0.00019 1.88936 A8 2.35572 -0.00087 -0.00406 -0.00076 -0.00483 2.35089 A9 2.03792 0.00118 0.00496 0.00006 0.00502 2.04294 A10 1.88955 -0.00031 -0.00090 0.00071 -0.00019 1.88936 A11 2.35572 -0.00087 -0.00406 -0.00076 -0.00483 2.35089 A12 2.03792 0.00118 0.00496 0.00006 0.00502 2.04294 A13 1.87618 0.00060 0.00286 -0.00259 0.00027 1.87645 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004203 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.008609 0.001800 NO RMS Displacement 0.002913 0.001200 NO Predicted change in Energy=-3.343870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674297 0.000000 1.298939 2 1 0 1.381287 0.000000 2.129180 3 6 0 -0.674297 0.000000 1.298939 4 1 0 -1.381287 0.000000 2.129180 5 6 0 -1.136807 0.000000 -0.125260 6 6 0 1.136807 0.000000 -0.125260 7 8 0 0.000000 0.000000 -0.958605 8 8 0 -2.223549 0.000000 -0.671948 9 8 0 2.223549 0.000000 -0.671948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090475 0.000000 3 C 1.348595 2.216919 0.000000 4 H 2.216919 2.762574 1.090475 0.000000 5 C 2.304006 3.379838 1.497417 2.267658 0.000000 6 C 1.497417 2.267658 2.304006 3.379838 2.273615 7 O 2.356095 3.382658 2.356095 3.382658 1.409537 8 O 3.504556 4.565213 2.506906 2.925017 1.216501 9 O 2.506906 2.925017 3.504556 4.565213 3.404536 6 7 8 9 6 C 0.000000 7 O 1.409537 0.000000 8 O 3.404536 2.241951 0.000000 9 O 1.216501 2.241951 4.447098 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 6 0 0.000000 0.674297 -1.300489 2 1 0 0.000000 1.381287 -2.130731 3 6 0 0.000000 -0.674297 -1.300489 4 1 0 0.000000 -1.381287 -2.130731 5 6 0 0.000000 -1.136807 0.123710 6 6 0 0.000000 1.136807 0.123710 7 8 0 0.000000 0.000000 0.957055 8 8 0 0.000000 -2.223549 0.670398 9 8 0 0.000000 2.223549 0.670398 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008161 2.4781116 1.7864699 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 177.0147112731 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\psrwmaleicanhydride1.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=7.63D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823845585 A.U. after 10 cycles NFock= 9 Conv=0.18D-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 6 0.000143769 0.000000000 -0.000021518 2 1 -0.000043092 0.000000000 0.000077998 3 6 -0.000143769 0.000000000 -0.000021518 4 1 0.000043092 0.000000000 0.000077998 5 6 0.000319229 0.000000000 -0.000158844 6 6 -0.000319229 0.000000000 -0.000158844 7 8 0.000000000 0.000000000 0.000211250 8 8 0.000076924 0.000000000 -0.000003262 9 8 -0.000076924 0.000000000 -0.000003262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319229 RMS 0.000116890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293515 RMS 0.000086218 Search for a local minimum. Step number 5 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 4 5 DE= -3.17D-05 DEPred=-3.34D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 8.4853D-01 3.8377D-02 Trust test= 9.47D-01 RLast= 1.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00536 0.00835 0.01419 0.01647 Eigenvalues --- 0.02215 0.14721 0.16000 0.19026 0.22718 Eigenvalues --- 0.25000 0.26022 0.28322 0.32742 0.37231 Eigenvalues --- 0.37545 0.38929 0.46678 0.74244 0.83332 Eigenvalues --- 1.05524 RFO step: Lambda=-6.76172922D-07 EMin= 4.97623879D-03 Quartic linear search produced a step of -0.03946. Iteration 1 RMS(Cart)= 0.00035203 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.00D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00003 0.00000 0.00009 0.00009 2.06079 R2 2.54847 -0.00001 -0.00020 0.00038 0.00018 2.54865 R3 2.82971 0.00002 -0.00007 0.00033 0.00026 2.82997 R4 2.06070 0.00003 0.00000 0.00009 0.00009 2.06079 R5 2.82971 0.00002 -0.00007 0.00033 0.00026 2.82997 R6 2.66364 -0.00029 -0.00015 -0.00048 -0.00063 2.66301 R7 2.29885 -0.00007 -0.00001 -0.00001 -0.00003 2.29883 R8 2.66364 -0.00029 -0.00015 -0.00048 -0.00063 2.66301 R9 2.29885 -0.00007 -0.00001 -0.00001 -0.00003 2.29883 A1 2.27619 -0.00004 0.00005 -0.00047 -0.00041 2.27577 A2 2.12219 0.00013 -0.00005 0.00075 0.00070 2.12290 A3 1.88480 -0.00010 0.00000 -0.00029 -0.00029 1.88451 A4 2.27619 -0.00004 0.00005 -0.00047 -0.00041 2.27577 A5 1.88480 -0.00010 0.00000 -0.00029 -0.00029 1.88451 A6 2.12219 0.00013 -0.00005 0.00075 0.00070 2.12290 A7 1.88936 0.00011 0.00001 0.00035 0.00036 1.88972 A8 2.35089 -0.00001 0.00019 -0.00035 -0.00016 2.35073 A9 2.04294 -0.00010 -0.00020 0.00000 -0.00020 2.04274 A10 1.88936 0.00011 0.00001 0.00035 0.00036 1.88972 A11 2.35089 -0.00001 0.00019 -0.00035 -0.00016 2.35073 A12 2.04294 -0.00010 -0.00020 0.00000 -0.00020 2.04274 A13 1.87645 -0.00002 -0.00001 -0.00012 -0.00013 1.87632 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-3.916610D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3486 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4974 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4974 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4095 -DE/DX = -0.0003 ! ! R7 R(5,8) 1.2165 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.4095 -DE/DX = -0.0003 ! ! R9 R(6,9) 1.2165 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 130.416 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.5928 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 107.9913 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 130.416 -DE/DX = 0.0 ! ! A5 A(1,3,5) 107.9913 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 121.5928 -DE/DX = 0.0001 ! ! A7 A(3,5,7) 108.2523 -DE/DX = 0.0001 ! ! A8 A(3,5,8) 134.696 -DE/DX = 0.0 ! ! A9 A(7,5,8) 117.0517 -DE/DX = -0.0001 ! ! A10 A(1,6,7) 108.2523 -DE/DX = 0.0001 ! ! A11 A(1,6,9) 134.696 -DE/DX = 0.0 ! ! A12 A(7,6,9) 117.0517 -DE/DX = -0.0001 ! ! A13 A(5,7,6) 107.5129 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,8) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,5,7,6) 180.0 -DE/DX = 0.0 ! ! D15 D(1,6,7,5) 0.0 -DE/DX = 0.0 ! ! D16 D(9,6,7,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674297 0.000000 1.298939 2 1 0 1.381287 0.000000 2.129180 3 6 0 -0.674297 0.000000 1.298939 4 1 0 -1.381287 0.000000 2.129180 5 6 0 -1.136807 0.000000 -0.125260 6 6 0 1.136807 0.000000 -0.125260 7 8 0 0.000000 0.000000 -0.958605 8 8 0 -2.223549 0.000000 -0.671948 9 8 0 2.223549 0.000000 -0.671948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090475 0.000000 3 C 1.348595 2.216919 0.000000 4 H 2.216919 2.762574 1.090475 0.000000 5 C 2.304006 3.379838 1.497417 2.267658 0.000000 6 C 1.497417 2.267658 2.304006 3.379838 2.273615 7 O 2.356095 3.382658 2.356095 3.382658 1.409537 8 O 3.504556 4.565213 2.506906 2.925017 1.216501 9 O 2.506906 2.925017 3.504556 4.565213 3.404536 6 7 8 9 6 C 0.000000 7 O 1.409537 0.000000 8 O 3.404536 2.241951 0.000000 9 O 1.216501 2.241951 4.447098 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 6 0 0.000000 0.674297 -1.300489 2 1 0 0.000000 1.381287 -2.130731 3 6 0 0.000000 -0.674297 -1.300489 4 1 0 0.000000 -1.381287 -2.130731 5 6 0 0.000000 -1.136807 0.123710 6 6 0 0.000000 1.136807 0.123710 7 8 0 0.000000 0.000000 0.957055 8 8 0 0.000000 -2.223549 0.670398 9 8 0 0.000000 2.223549 0.670398 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008161 2.4781116 1.7864699 ********************************************************************** 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 -- -1.56125 -1.46443 -1.39465 -1.28142 -0.99110 Alpha occ. eigenvalues -- -0.85089 -0.84150 -0.69440 -0.65595 -0.65401 Alpha occ. eigenvalues -- -0.61335 -0.57421 -0.56927 -0.56434 -0.47705 Alpha occ. eigenvalues -- -0.45210 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05949 0.03457 0.03503 0.04414 0.06288 Alpha virt. eigenvalues -- 0.08127 0.11908 0.12559 0.13333 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153040 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809197 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153040 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687658 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687658 7 O 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 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.252477 0.000000 0.000000 8 O 0.000000 6.223866 0.000000 9 O 0.000000 0.000000 6.223866 Mulliken charges: 1 1 C -0.153040 2 H 0.190803 3 C -0.153040 4 H 0.190803 5 C 0.312342 6 C 0.312342 7 O -0.252477 8 O -0.223866 9 O -0.223866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037762 3 C 0.037762 5 C 0.312342 6 C 0.312342 7 O -0.252477 8 O -0.223866 9 O -0.223866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5769 Tot= 4.5769 N-N= 1.770147112731D+02 E-N=-3.014650811965D+02 KE=-2.375765457992D+01 Symmetry A1 KE=-1.209796308562D+01 Symmetry A2 KE=-9.377517050684D-01 Symmetry B1 KE=-2.568597125766D+00 Symmetry B2 KE=-8.153342663461D+00 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RAM1|ZDO|C4H2O3|PW1413|08-Feb-2016 |0||# opt freq am1 geom=connectivity integral=grid=ultrafine||psrwmale icanhydride1||0,1|C,0.6742974042,0.,1.298938731|H,1.3812870739,0.,2.12 9180313|C,-0.6742974042,0.,1.298938731|H,-1.3812870739,0.,2.129180313| C,-1.1368073726,0.,-0.1252602996|C,1.1368073726,0.,-0.1252602996|O,0., 0.,-0.9586054201|O,-2.2235491795,0.,-0.6719482693|O,2.2235491795,0.,-0 .6719482693||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1218238|RMSD=1. 816e-009|RMSF=1.169e-004|Dipole=0.,0.,1.8006801|PG=C02V [C2(O1),SGV(C4 H2O2)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 12:36:25 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=2,75=-5,116=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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\psrwmaleicanhydride1.chk" -------------------- psrwmaleicanhydride1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6742974042,0.,1.298938731 H,0,1.3812870739,0.,2.129180313 C,0,-0.6742974042,0.,1.298938731 H,0,-1.3812870739,0.,2.129180313 C,0,-1.1368073726,0.,-0.1252602996 C,0,1.1368073726,0.,-0.1252602996 O,0,0.,0.,-0.9586054201 O,0,-2.2235491795,0.,-0.6719482693 O,0,2.2235491795,0.,-0.6719482693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3486 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4974 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4974 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4095 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.2165 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4095 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.416 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.5928 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 107.9913 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 130.416 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 107.9913 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.5928 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 108.2523 calculate D2E/DX2 analytically ! ! A8 A(3,5,8) 134.696 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 117.0517 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 108.2523 calculate D2E/DX2 analytically ! ! A11 A(1,6,9) 134.696 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 117.0517 calculate D2E/DX2 analytically ! ! A13 A(5,7,6) 107.5129 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,5,7,6) 180.0 calculate D2E/DX2 analytically ! ! D15 D(1,6,7,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(9,6,7,5) 180.0 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 6 0 0.674297 0.000000 1.298939 2 1 0 1.381287 0.000000 2.129180 3 6 0 -0.674297 0.000000 1.298939 4 1 0 -1.381287 0.000000 2.129180 5 6 0 -1.136807 0.000000 -0.125260 6 6 0 1.136807 0.000000 -0.125260 7 8 0 0.000000 0.000000 -0.958605 8 8 0 -2.223549 0.000000 -0.671948 9 8 0 2.223549 0.000000 -0.671948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090475 0.000000 3 C 1.348595 2.216919 0.000000 4 H 2.216919 2.762574 1.090475 0.000000 5 C 2.304006 3.379838 1.497417 2.267658 0.000000 6 C 1.497417 2.267658 2.304006 3.379838 2.273615 7 O 2.356095 3.382658 2.356095 3.382658 1.409537 8 O 3.504556 4.565213 2.506906 2.925017 1.216501 9 O 2.506906 2.925017 3.504556 4.565213 3.404536 6 7 8 9 6 C 0.000000 7 O 1.409537 0.000000 8 O 3.404536 2.241951 0.000000 9 O 1.216501 2.241951 4.447098 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 6 0 0.000000 0.674297 -1.300489 2 1 0 0.000000 1.381287 -2.130731 3 6 0 0.000000 -0.674297 -1.300489 4 1 0 0.000000 -1.381287 -2.130731 5 6 0 0.000000 -1.136807 0.123710 6 6 0 0.000000 1.136807 0.123710 7 8 0 0.000000 0.000000 0.957055 8 8 0 0.000000 -2.223549 0.670398 9 8 0 0.000000 2.223549 0.670398 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008161 2.4781116 1.7864699 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 177.0147112731 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\psrwmaleicanhydride1.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) = -0.121823845585 A.U. after 2 cycles NFock= 1 Conv=0.18D-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=4.00D-02 Max=2.25D-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=8.34D-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=4.35D-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 -- -1.56125 -1.46443 -1.39465 -1.28142 -0.99110 Alpha occ. eigenvalues -- -0.85089 -0.84150 -0.69440 -0.65595 -0.65401 Alpha occ. eigenvalues -- -0.61335 -0.57421 -0.56927 -0.56434 -0.47705 Alpha occ. eigenvalues -- -0.45210 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05949 0.03457 0.03503 0.04414 0.06288 Alpha virt. eigenvalues -- 0.08127 0.11908 0.12559 0.13333 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153040 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809197 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153040 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687658 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687658 7 O 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 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.252477 0.000000 0.000000 8 O 0.000000 6.223866 0.000000 9 O 0.000000 0.000000 6.223866 Mulliken charges: 1 1 C -0.153040 2 H 0.190803 3 C -0.153040 4 H 0.190803 5 C 0.312342 6 C 0.312342 7 O -0.252477 8 O -0.223866 9 O -0.223866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037762 3 C 0.037762 5 C 0.312342 6 C 0.312342 7 O -0.252477 8 O -0.223866 9 O -0.223866 APT charges: 1 1 C -0.227415 2 H 0.204140 3 C -0.227415 4 H 0.204140 5 C 1.147039 6 C 1.147039 7 O -0.869166 8 O -0.689176 9 O -0.689176 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023276 3 C -0.023276 5 C 1.147039 6 C 1.147039 7 O -0.869166 8 O -0.689176 9 O -0.689176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5769 Tot= 4.5769 N-N= 1.770147112731D+02 E-N=-3.014650811947D+02 KE=-2.375765457985D+01 Symmetry A1 KE=-1.209796308574D+01 Symmetry A2 KE=-9.377517050749D-01 Symmetry B1 KE=-2.568597125675D+00 Symmetry B2 KE=-8.153342663363D+00 Exact polarizability: 8.026 0.000 78.573 0.000 0.000 37.639 Approx polarizability: 6.096 0.000 71.459 0.000 0.000 28.172 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 --- -4.4279 -0.0103 -0.0008 0.0241 6.5674 8.1688 Low frequencies --- 156.1267 265.8066 382.5801 Diagonal vibrational polarizability: 5.1605929 11.9323157 7.3242108 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 -- 156.1264 265.8065 382.5801 Red. masses -- 15.8560 3.6753 13.5046 Frc consts -- 0.2277 0.1530 1.1646 IR Inten -- 1.0501 0.0000 23.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.27 0.00 0.00 0.00 -0.02 0.21 2 1 -0.03 0.00 0.00 0.62 0.00 0.00 0.00 0.03 0.25 3 6 0.04 0.00 0.00 -0.27 0.00 0.00 0.00 0.02 0.21 4 1 -0.03 0.00 0.00 -0.62 0.00 0.00 0.00 -0.03 0.25 5 6 0.11 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.19 6 6 0.11 0.00 0.00 0.14 0.00 0.00 0.00 -0.01 0.19 7 8 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.30 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 -- 521.9618 597.8274 696.7824 Red. masses -- 6.3637 3.2287 11.6545 Frc consts -- 1.0215 0.6799 3.3338 IR Inten -- 12.1598 3.2843 0.0888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 -0.16 0.02 0.00 0.00 0.00 -0.03 -0.12 2 1 0.00 -0.39 -0.37 0.64 0.00 0.00 0.00 0.28 0.15 3 6 0.00 -0.14 0.16 0.02 0.00 0.00 0.00 0.03 -0.12 4 1 0.00 -0.39 0.37 0.64 0.00 0.00 0.00 -0.28 0.15 5 6 0.00 0.15 0.23 -0.27 0.00 0.00 0.00 0.38 0.02 6 6 0.00 0.15 -0.23 -0.27 0.00 0.00 0.00 -0.38 0.02 7 8 0.00 0.21 0.00 0.16 0.00 0.00 0.00 0.00 0.40 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 -- 703.8551 761.2963 912.8769 Red. masses -- 3.6144 8.2782 1.5793 Frc consts -- 1.0550 2.8268 0.7754 IR Inten -- 0.0000 9.5286 116.2467 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.00 0.37 -0.21 0.12 0.00 0.00 2 1 0.62 0.00 0.00 0.00 0.39 -0.20 -0.69 0.00 0.00 3 6 -0.10 0.00 0.00 0.00 0.37 0.21 0.12 0.00 0.00 4 1 -0.62 0.00 0.00 0.00 0.39 0.20 -0.69 0.00 0.00 5 6 0.32 0.00 0.00 0.00 -0.09 0.24 -0.11 0.00 0.00 6 6 -0.32 0.00 0.00 0.00 -0.09 -0.24 -0.11 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 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 -- 976.8491 1051.4723 1086.0832 Red. masses -- 1.6997 2.3706 4.7028 Frc consts -- 0.9556 1.5442 3.2684 IR Inten -- 0.0000 23.2763 0.8206 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 0.32 2 1 -0.68 0.00 0.00 0.00 0.42 0.52 0.00 -0.57 -0.15 3 6 -0.17 0.00 0.00 0.00 -0.04 -0.13 0.00 0.01 0.32 4 1 0.68 0.00 0.00 0.00 0.42 -0.52 0.00 0.57 -0.15 5 6 0.06 0.00 0.00 0.00 -0.03 0.07 0.00 0.06 -0.08 6 6 -0.06 0.00 0.00 0.00 -0.03 -0.07 0.00 -0.06 -0.08 7 8 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 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 -- 1097.9681 1197.5993 1300.6518 Red. masses -- 1.2384 5.0529 2.4828 Frc consts -- 0.8796 4.2699 2.4746 IR Inten -- 19.2490 273.8085 0.3791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.00 0.06 -0.06 0.00 0.08 0.23 2 1 0.00 0.52 0.48 0.00 -0.39 -0.43 0.00 -0.57 -0.34 3 6 0.00 -0.01 0.04 0.00 0.06 0.06 0.00 0.08 -0.23 4 1 0.00 -0.52 0.48 0.00 -0.39 0.43 0.00 -0.57 0.34 5 6 0.00 0.02 0.01 0.00 -0.19 -0.22 0.00 0.03 0.08 6 6 0.00 -0.02 0.01 0.00 -0.19 0.22 0.00 0.03 -0.08 7 8 0.00 0.00 -0.11 0.00 0.35 0.00 0.00 -0.01 0.00 8 8 0.00 0.02 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.02 9 8 0.00 -0.02 -0.01 0.00 -0.05 -0.01 0.00 -0.04 -0.02 16 17 18 A1 A1 B2 Frequencies -- 1383.0124 1772.0606 2113.1893 Red. masses -- 8.1782 8.1908 13.1810 Frc consts -- 9.2164 15.1543 34.6798 IR Inten -- 135.3046 3.7421 711.7520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 2 1 0.00 -0.29 -0.34 0.00 0.20 -0.36 0.00 0.01 0.03 3 6 0.00 0.02 -0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 4 1 0.00 0.29 -0.34 0.00 -0.20 -0.36 0.00 0.01 -0.03 5 6 0.00 0.22 0.42 0.00 0.03 0.01 0.00 0.50 -0.31 6 6 0.00 -0.22 0.42 0.00 -0.03 0.01 0.00 0.50 0.31 7 8 0.00 0.00 -0.35 0.00 0.00 0.01 0.00 0.01 0.00 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 -- 2195.3689 3240.6290 3252.9140 Red. masses -- 12.8638 1.0817 1.0972 Frc consts -- 36.5288 6.6929 6.8403 IR Inten -- 50.3358 112.9064 107.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.00 0.04 -0.04 0.00 0.04 -0.05 2 1 0.00 -0.07 0.04 0.00 -0.46 0.54 0.00 -0.46 0.54 3 6 0.00 0.02 0.06 0.00 0.04 0.04 0.00 -0.04 -0.05 4 1 0.00 0.07 0.04 0.00 -0.46 -0.54 0.00 0.46 0.54 5 6 0.00 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 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 -- 281.95486 728.272771010.22763 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) 0.30719 0.11893 0.08574 Rotational constants (GHZ): 6.40082 2.47811 1.78647 Zero-point vibrational energy 153522.2 (Joules/Mol) 36.69269 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.63 382.44 550.45 750.99 860.14 (Kelvin) 1002.51 1012.69 1095.33 1313.42 1405.47 1512.83 1562.63 1579.73 1723.08 1871.35 1989.84 2549.60 3040.40 3158.64 4662.54 4680.21 Zero-point correction= 0.058474 (Hartree/Particle) Thermal correction to Energy= 0.063627 Thermal correction to Enthalpy= 0.064571 Thermal correction to Gibbs Free Energy= 0.029979 Sum of electronic and zero-point Energies= -0.063350 Sum of electronic and thermal Energies= -0.058197 Sum of electronic and thermal Enthalpies= -0.057253 Sum of electronic and thermal Free Energies= -0.091845 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.926 18.004 72.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 25.453 Vibrational 38.149 12.042 7.694 Vibration 1 0.620 1.896 2.596 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 0.162418D-13 -13.789366 -31.751188 Total V=0 0.127800D+14 13.106531 30.178904 Vib (Bot) 0.522486D-26 -26.281925 -60.516370 Vib (Bot) 1 0.129641D+01 0.112742 0.259598 Vib (Bot) 2 0.728620D+00 -0.137499 -0.316603 Vib (Bot) 3 0.471741D+00 -0.326296 -0.751325 Vib (Bot) 4 0.308688D+00 -0.510480 -1.175424 Vib (Bot) 5 0.250329D+00 -0.601489 -1.384980 Vib (V=0) 0.411123D+01 0.613972 1.413722 Vib (V=0) 1 0.188949D+01 0.276344 0.636306 Vib (V=0) 2 0.138368D+01 0.141035 0.324745 Vib (V=0) 3 0.118742D+01 0.074603 0.171779 Vib (V=0) 4 0.108761D+01 0.036474 0.083985 Vib (V=0) 5 0.105916D+01 0.024963 0.057480 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.815198D+05 4.911263 11.308601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143769 0.000000000 -0.000021518 2 1 -0.000043092 0.000000000 0.000077998 3 6 -0.000143769 0.000000000 -0.000021518 4 1 0.000043092 0.000000000 0.000077998 5 6 0.000319230 0.000000000 -0.000158844 6 6 -0.000319230 0.000000000 -0.000158844 7 8 0.000000000 0.000000000 0.000211251 8 8 0.000076924 0.000000000 -0.000003262 9 8 -0.000076924 0.000000000 -0.000003262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319230 RMS 0.000116890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000293516 RMS 0.000086218 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 0.02071 0.02677 0.04406 Eigenvalues --- 0.05435 0.09037 0.09531 0.12209 0.16703 Eigenvalues --- 0.23827 0.29595 0.32973 0.36219 0.38119 Eigenvalues --- 0.39366 0.42035 0.51491 0.77579 1.19050 Eigenvalues --- 1.20338 Angle between quadratic step and forces= 42.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042088 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00003 0.00000 0.00005 0.00005 2.06075 R2 2.54847 -0.00001 0.00000 0.00019 0.00019 2.54867 R3 2.82971 0.00002 0.00000 0.00004 0.00004 2.82975 R4 2.06070 0.00003 0.00000 0.00005 0.00005 2.06075 R5 2.82971 0.00002 0.00000 0.00004 0.00004 2.82975 R6 2.66364 -0.00029 0.00000 -0.00057 -0.00057 2.66307 R7 2.29885 -0.00007 0.00000 0.00001 0.00001 2.29886 R8 2.66364 -0.00029 0.00000 -0.00057 -0.00057 2.66307 R9 2.29885 -0.00007 0.00000 0.00001 0.00001 2.29886 A1 2.27619 -0.00004 0.00000 -0.00076 -0.00076 2.27542 A2 2.12219 0.00013 0.00000 0.00099 0.00099 2.12318 A3 1.88480 -0.00010 0.00000 -0.00022 -0.00022 1.88458 A4 2.27619 -0.00004 0.00000 -0.00076 -0.00076 2.27542 A5 1.88480 -0.00010 0.00000 -0.00022 -0.00022 1.88458 A6 2.12219 0.00013 0.00000 0.00099 0.00099 2.12318 A7 1.88936 0.00011 0.00000 0.00025 0.00025 1.88961 A8 2.35089 -0.00001 0.00000 -0.00005 -0.00005 2.35084 A9 2.04294 -0.00010 0.00000 -0.00020 -0.00020 2.04274 A10 1.88936 0.00011 0.00000 0.00025 0.00025 1.88961 A11 2.35089 -0.00001 0.00000 -0.00005 -0.00005 2.35084 A12 2.04294 -0.00010 0.00000 -0.00020 -0.00020 2.04274 A13 1.87645 -0.00002 0.00000 -0.00005 -0.00005 1.87640 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-3.973175D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3486 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4974 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4974 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4095 -DE/DX = -0.0003 ! ! R7 R(5,8) 1.2165 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.4095 -DE/DX = -0.0003 ! ! R9 R(6,9) 1.2165 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 130.416 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.5928 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 107.9913 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 130.416 -DE/DX = 0.0 ! ! A5 A(1,3,5) 107.9913 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 121.5928 -DE/DX = 0.0001 ! ! A7 A(3,5,7) 108.2523 -DE/DX = 0.0001 ! ! A8 A(3,5,8) 134.696 -DE/DX = 0.0 ! ! A9 A(7,5,8) 117.0517 -DE/DX = -0.0001 ! ! A10 A(1,6,7) 108.2523 -DE/DX = 0.0001 ! ! A11 A(1,6,9) 134.696 -DE/DX = 0.0 ! ! A12 A(7,6,9) 117.0517 -DE/DX = -0.0001 ! ! A13 A(5,7,6) 107.5129 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,8) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,5,7,6) 180.0 -DE/DX = 0.0 ! ! D15 D(1,6,7,5) 0.0 -DE/DX = 0.0 ! ! D16 D(9,6,7,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RAM1|ZDO|C4H2O3|PW1413|08-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||psr wmaleicanhydride1||0,1|C,0.6742974042,0.,1.298938731|H,1.3812870739,0. ,2.129180313|C,-0.6742974042,0.,1.298938731|H,-1.3812870739,0.,2.12918 0313|C,-1.1368073726,0.,-0.1252602996|C,1.1368073726,0.,-0.1252602996| O,0.,0.,-0.9586054201|O,-2.2235491795,0.,-0.6719482693|O,2.2235491795, 0.,-0.6719482693||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1218238|RM SD=1.782e-010|RMSF=1.169e-004|ZeroPoint=0.0584735|Thermal=0.0636267|Di pole=0.,0.,1.8006801|DipoleDeriv=-0.2788497,0.,-0.0096222,0.,-0.18728, 0.,0.1262408,0.,-0.2161164,0.2141601,0.,0.1240172,0.,0.1961874,0.,0.13 30868,0.,0.2020714,-0.2788497,0.,0.0096222,0.,-0.18728,0.,-0.1262408,0 .,-0.2161164,0.2141601,0.,-0.1240172,0.,0.1961874,0.,-0.1330868,0.,0.2 020714,2.0279051,0.,0.0328975,0.,0.4572087,0.,0.1717023,0.,0.956003,2. 0279051,0.,-0.0328975,0.,0.4572087,0.,-0.1717023,0.,0.956003,-1.553816 5,0.,0.,0.,-0.3213276,0.,0.,0.,-0.7323546,-1.1863035,0.,-0.1520985,0., -0.3054471,0.,-0.3739212,0.,-0.5757782,-1.1863035,0.,0.1520985,0.,-0.3 054471,0.,0.3739212,0.,-0.5757782|Polar=78.5725326,0.,8.0263318,0.,0., 37.6387049|HyperPolar=0.,0.,0.,0.,46.3262804,0.,5.8087894,0.,0.,37.064 1908|PG=C02V [C2(O1),SGV(C4H2O2)]|NImag=0||0.95784842,0.,0.13937807,0. 13841679,0.,0.65483103,-0.16063112,0.,-0.14494857,0.18400098,0.,-0.042 82971,0.,0.,0.02376249,-0.14629283,0.,-0.20686799,0.16165599,0.,0.2356 3397,-0.61089838,0.,-0.01299877,-0.02764346,0.,-0.00349075,0.95784842, 0.,-0.06267299,0.,0.,0.00550826,0.,0.,0.13937807,0.01299877,0.,-0.0721 0632,-0.02320005,0.,0.00439665,-0.13841679,0.,0.65483103,-0.02764346,0 .,0.02320005,-0.00012961,0.,-0.00024991,-0.16063112,0.,0.14494857,0.18 400098,0.,0.00550826,0.,0.,-0.00107210,0.,0.,-0.04282971,0.,0.,0.02376 249,0.00349075,0.,0.00439665,0.00024991,0.,0.00064200,0.14629283,0.,-0 .20686799,-0.16165599,0.,0.23563397,-0.05856443,0.,-0.05508974,-0.0041 2932,0.,0.00240449,-0.07033415,0.,-0.06060506,0.00867083,0.,0.01164940 ,1.21971997,0.,0.01056229,0.,0.,0.01045467,0.,0.,-0.08634324,0.,0.,0.0 0724992,0.,0.,0.16586207,-0.05978912,0.,-0.03141223,0.00042812,0.,-0.0 0392674,-0.03636645,0.,-0.23427772,-0.00226721,0.,-0.02846235,0.396957 10,0.,0.71295149,-0.07033415,0.,0.06060506,0.00867083,0.,-0.01164940,- 0.05856443,0.,0.05508974,-0.00412932,0.,-0.00240449,-0.15933894,0.,0.0 3258930,1.21971997,0.,-0.08634324,0.,0.,0.00724992,0.,0.,0.01056229,0. ,0.,0.01045467,0.,0.,-0.00911978,0.,0.,0.16586207,0.03636645,0.,-0.234 27772,0.00226721,0.,-0.02846235,0.05978912,0.,-0.03141223,-0.00042812, 0.,-0.00392674,-0.03258930,0.,0.06323155,-0.39695710,0.,0.71295149,-0. 00434025,0.,-0.03161542,0.00142991,0.,-0.00244143,-0.00434025,0.,0.031 61542,0.00142991,0.,0.00244143,-0.14264570,0.,0.11293443,-0.14264570,0 .,-0.11293443,0.54989719,0.,0.01811830,0.,0.,-0.00096790,0.,0.,0.01811 830,0.,0.,-0.00096790,0.,0.,-0.04938887,0.,0.,-0.04938887,0.,0.,0.0422 4089,-0.03066280,0.,-0.08049417,0.00355315,0.,-0.00298121,0.03066280,0 .,-0.08049417,-0.00355315,0.,-0.00298121,0.13520704,0.,-0.20847401,-0. 13520704,0.,-0.20847401,0.,0.,0.54373266,0.00245692,0.,-0.00434512,0.0 0014674,0.,0.00026482,-0.02789350,0.,-0.02677582,-0.00171489,0.,0.0002 0100,-0.80942522,0.,-0.42261389,0.01604667,0.,0.02187236,-0.12939261,0 .,-0.00331133,0.95923019,0.,0.00000751,0.,0.,-0.00149252,0.,0.,0.01827 186,0.,0.,-0.00061295,0.,0.,-0.05364296,0.,0.,0.00436465,0.,0.,0.01111 901,0.,0.,0.02278738,0.00020484,0.,-0.00588498,-0.00071111,0.,0.001156 79,-0.04526725,0.,-0.02818424,-0.00070536,0.,0.00040892,-0.39607141,0. ,-0.26423573,0.00186232,0.,-0.00539450,0.00369505,0.,0.02008300,0.4358 5043,0.,0.28037757,-0.02789350,0.,0.02677582,-0.00171489,0.,-0.0002010 0,0.00245692,0.,0.00434512,0.00014674,0.,-0.00026482,0.01604667,0.,-0. 02187236,-0.80942522,0.,0.42261389,-0.12939261,0.,0.00331133,-0.009454 09,0.,0.00114257,0.95923019,0.,0.01827186,0.,0.,-0.00061295,0.,0.,0.00 000751,0.,0.,-0.00149252,0.,0.,0.00436465,0.,0.,-0.05364296,0.,0.,0.01 111901,0.,0.,-0.00080221,0.,0.,0.02278738,0.04526725,0.,-0.02818424,0. 00070536,0.,0.00040892,-0.00020484,0.,-0.00588498,0.00071111,0.,0.0011 5679,-0.00186232,0.,-0.00539450,0.39607141,0.,-0.26423573,-0.00369505, 0.,0.02008300,-0.00114257,0.,0.00167339,-0.43585043,0.,0.28037757||-0. 00014377,0.,0.00002152,0.00004309,0.,-0.00007800,0.00014377,0.,0.00002 152,-0.00004309,0.,-0.00007800,-0.00031923,0.,0.00015884,0.00031923,0. ,0.00015884,0.,0.,-0.00021125,-0.00007692,0.,0.00000326,0.00007692,0., 0.00000326|||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 12:36:28 2016.