Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 472. 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. 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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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ------------- opt_da_ts_AM1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.66343 0.72645 0.02796 C -1.14728 0.5609 -0.14556 C -2.85566 3.3128 0.1156 C -3.37165 1.86727 0.13623 H -3.23754 -0.17629 0.00913 H -4.43382 1.7507 0.192 C -0.24512 2.24883 -1.44434 H 0.72161 2.48889 -1.05356 H -0.15468 1.91179 -2.45583 C -1.05898 3.55981 -1.31992 H -0.37986 4.26315 -0.88518 H -1.40411 3.9244 -2.26483 H -3.68596 3.90388 -0.21018 H -1.01982 -0.39078 -0.61775 H -2.52992 3.64216 1.08012 H -0.62682 0.57661 0.7892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3471 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.313 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.535 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.313 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5481 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 128.2933 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.9115 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 115.7095 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 111.7173 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 105.2757 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 112.3394 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.7822 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.8645 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 109.9159 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 111.7173 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 105.2757 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 112.3394 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.7822 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 106.8645 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.9159 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 128.2933 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 115.7095 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 115.9115 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 108.1226 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5063 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 111.5812 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 109.8497 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 104.8116 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 112.7778 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 111.5812 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 108.1226 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.5063 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 104.8116 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 112.7778 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 109.8497 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.0216 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -155.3326 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 85.0636 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 141.437 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 21.126 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -98.4778 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 176.4646 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -176.4646 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 143.7249 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -96.6073 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 28.9711 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -99.2432 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 20.4246 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 146.003 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 20.4771 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 140.145 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -94.2767 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 35.0216 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -141.437 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 155.3326 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -21.126 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -85.0636 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 98.4778 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -28.9711 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -143.7249 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 96.6073 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -146.003 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 99.2432 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -20.4246 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 94.2767 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -20.4771 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -140.145 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 116.7816 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -123.7485 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -116.7816 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 119.4699 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 123.7485 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -119.4699 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 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= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663428 0.726448 0.027961 2 6 0 -1.147278 0.560899 -0.145565 3 6 0 -2.855663 3.312798 0.115596 4 6 0 -3.371651 1.867267 0.136227 5 1 0 -3.237538 -0.176294 0.009129 6 1 0 -4.433818 1.750697 0.192005 7 6 0 -0.245116 2.248830 -1.444337 8 1 0 0.721612 2.488888 -1.053558 9 1 0 -0.154681 1.911788 -2.455833 10 6 0 -1.058975 3.559809 -1.319923 11 1 0 -0.379856 4.263153 -0.885177 12 1 0 -1.404114 3.924397 -2.264833 13 1 0 -3.685959 3.903881 -0.210177 14 1 0 -1.019822 -0.390782 -0.617749 15 1 0 -2.529921 3.642159 1.080123 16 1 0 -0.626822 0.576613 0.789197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535001 0.000000 3 C 2.594964 3.249574 0.000000 4 C 1.347133 2.594964 1.535001 0.000000 5 H 1.070000 2.221839 3.511541 2.051897 0.000000 6 H 2.051897 3.511541 2.221839 1.070000 2.275484 7 C 3.214582 2.312967 3.221859 3.524059 4.116841 8 H 3.966657 2.834491 3.852615 4.307761 4.889516 9 H 3.723986 2.854381 3.983764 4.131543 4.465437 10 C 3.524059 3.221859 2.312967 3.214582 4.524487 11 H 4.307761 3.852615 2.834491 3.966657 5.354887 12 H 4.131543 3.983764 2.854381 3.723986 5.034681 13 H 3.346395 4.198167 1.070000 2.089637 4.110597 14 H 2.089637 1.070000 4.198167 3.346395 2.314572 15 H 3.102618 3.592795 1.070000 2.179379 4.028440 16 H 2.179379 1.070000 3.592795 3.102618 2.826872 6 7 8 9 10 6 H 0.000000 7 C 4.524487 0.000000 8 H 5.354887 1.070000 0.000000 9 H 5.034681 1.070000 1.751374 0.000000 10 C 4.116841 1.548067 2.094830 2.196364 0.000000 11 H 4.889516 2.094830 2.095138 2.836650 1.070000 12 H 4.465437 2.196364 2.836650 2.376585 1.070000 13 H 2.314572 4.012698 4.705336 4.634796 2.872450 14 H 4.110597 2.872450 3.393379 3.070643 4.012698 15 H 2.826872 3.678940 4.056489 4.597710 2.816148 16 H 4.028440 2.816148 2.978392 3.540598 3.678940 11 12 13 14 15 11 H 0.000000 12 H 1.751374 0.000000 13 H 3.393379 3.070643 0.000000 14 H 4.705336 4.634796 5.071344 0.000000 15 H 2.978392 3.540598 1.752084 4.629015 0.000000 16 H 4.056489 4.597710 4.629015 1.752084 3.619944 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478968 1.432651 0.673567 2 6 0 0.211765 0.445586 1.624787 3 6 0 0.211765 0.445586 -1.624787 4 6 0 -0.478968 1.432651 -0.673567 5 1 0 -1.079371 2.186944 1.137742 6 1 0 -1.079371 2.186944 -1.137742 7 6 0 0.211765 -1.705236 0.774033 8 1 0 1.135246 -2.171348 1.047569 9 1 0 -0.608540 -2.253315 1.188293 10 6 0 0.211765 -1.705236 -0.774033 11 1 0 1.135246 -2.171348 -1.047569 12 1 0 -0.608540 -2.253315 -1.188293 13 1 0 -0.347598 0.493561 -2.535672 14 1 0 -0.347598 0.493561 2.535672 15 1 0 1.232896 0.706155 -1.809972 16 1 0 1.232896 0.706155 1.809972 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9828185 2.9504625 1.8303451 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.0195596782 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= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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= 18 J= 16 Cut=1.00D-07 Err=2.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.264860232091 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0126 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 24 RMS=1.49D-02 Max=1.20D-01 NDo= 24 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.53D-03 Max=3.14D-02 NDo= 27 LinEq1: Iter= 2 NonCon= 24 RMS=6.10D-04 Max=7.27D-03 NDo= 27 LinEq1: Iter= 3 NonCon= 24 RMS=1.02D-04 Max=8.91D-04 NDo= 27 LinEq1: Iter= 4 NonCon= 24 RMS=1.33D-05 Max=1.01D-04 NDo= 27 LinEq1: Iter= 5 NonCon= 24 RMS=1.73D-06 Max=1.13D-05 NDo= 27 LinEq1: Iter= 6 NonCon= 24 RMS=2.07D-07 Max=1.13D-06 NDo= 27 LinEq1: Iter= 7 NonCon= 8 RMS=3.30D-08 Max=3.22D-07 NDo= 27 LinEq1: Iter= 8 NonCon= 0 RMS=7.02D-09 Max=6.23D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.28293 -1.15264 -1.07330 -0.91758 -0.81625 Alpha occ. eigenvalues -- -0.68178 -0.59029 -0.55651 -0.51826 -0.49564 Alpha occ. eigenvalues -- -0.48183 -0.47434 -0.44587 -0.43581 -0.39523 Alpha occ. eigenvalues -- -0.33835 -0.31599 Alpha virt. eigenvalues -- 0.00015 0.02110 0.06882 0.15515 0.15746 Alpha virt. eigenvalues -- 0.16539 0.17036 0.17343 0.17915 0.18811 Alpha virt. eigenvalues -- 0.18878 0.18933 0.18959 0.19353 0.20022 Alpha virt. eigenvalues -- 0.21013 0.22190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167175 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.118070 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.118070 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167175 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887829 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887829 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.162751 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.924632 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.912210 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.162751 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924632 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912210 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.924121 0.000000 0.000000 0.000000 14 H 0.000000 0.924121 0.000000 0.000000 15 H 0.000000 0.000000 0.903211 0.000000 16 H 0.000000 0.000000 0.000000 0.903211 Mulliken charges: 1 1 C -0.167175 2 C -0.118070 3 C -0.118070 4 C -0.167175 5 H 0.112171 6 H 0.112171 7 C -0.162751 8 H 0.075368 9 H 0.087790 10 C -0.162751 11 H 0.075368 12 H 0.087790 13 H 0.075879 14 H 0.075879 15 H 0.096789 16 H 0.096789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055004 2 C 0.054598 3 C 0.054598 4 C -0.055004 7 C 0.000407 10 C 0.000407 APT charges: 1 1 C -0.167175 2 C -0.118070 3 C -0.118070 4 C -0.167175 5 H 0.112171 6 H 0.112171 7 C -0.162751 8 H 0.075368 9 H 0.087790 10 C -0.162751 11 H 0.075368 12 H 0.087790 13 H 0.075879 14 H 0.075879 15 H 0.096789 16 H 0.096789 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055004 2 C 0.054598 3 C 0.054598 4 C -0.055004 7 C 0.000407 10 C 0.000407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0851 Y= -0.1334 Z= 0.0000 Tot= 0.1582 N-N= 1.350195596782D+02 E-N=-2.264935155229D+02 KE=-2.107067747770D+01 Symmetry A' KE=-1.268598520029D+01 Symmetry A" KE=-8.384692277410D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 23.175 -7.834 79.906 0.000 0.000 61.602 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 6 0.066707247 0.038885804 -0.009740560 2 6 -0.064277017 0.055432232 -0.025024109 3 6 0.018497171 -0.077901944 -0.037677780 4 6 0.063634744 0.043835049 -0.009270867 5 1 -0.005923453 -0.024572941 -0.002230312 6 1 -0.024717844 0.005701407 0.000642783 7 6 -0.078821499 0.023890727 0.046797336 8 1 0.022008243 -0.014720569 0.022909205 9 1 -0.011016622 -0.022525764 -0.014843228 10 6 -0.010023592 -0.086930200 0.036280215 11 1 -0.001328991 0.022871476 0.026476763 12 1 -0.026238609 0.001994090 -0.012516246 13 1 -0.007268601 0.023255081 -0.022103347 14 1 0.015588325 -0.013563275 -0.025597480 15 1 0.025576888 0.005752663 0.012339377 16 1 0.017603611 0.018596163 0.013558250 ------------------------------------------------------------------- Cartesian Forces: Max 0.086930200 RMS 0.033851082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088743592 RMS 0.020918174 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04184 -0.00966 -0.00093 -0.00046 0.00576 Eigenvalues --- 0.01355 0.01447 0.01799 0.02308 0.02613 Eigenvalues --- 0.02735 0.03226 0.03521 0.03870 0.03895 Eigenvalues --- 0.04080 0.04874 0.04979 0.05279 0.05602 Eigenvalues --- 0.05704 0.06995 0.07080 0.10392 0.10784 Eigenvalues --- 0.11531 0.12318 0.12817 0.28765 0.29974 Eigenvalues --- 0.30741 0.38588 0.38688 0.38714 0.38744 Eigenvalues --- 0.40571 0.41256 0.42089 0.42916 0.43128 Eigenvalues --- 0.43471 0.73020 Eigenvectors required to have negative eigenvalues: R4 R8 R14 D25 D6 1 0.65531 0.65531 -0.13149 0.10345 -0.10345 D24 D3 D40 D42 R1 1 0.08753 -0.08753 0.08632 -0.08632 -0.06846 RFO step: Lambda0=6.578044664D-02 Lambda=-1.20716985D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.03558443 RMS(Int)= 0.00213270 Iteration 2 RMS(Cart)= 0.00287251 RMS(Int)= 0.00056486 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00056486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056486 ClnCor: largest displacement from symmetrization is 1.78D-01 for atom 11. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90073 -0.06818 0.00000 -0.06215 -0.06185 2.83888 R2 2.54571 -0.01344 0.00000 0.00609 0.00630 2.55201 R3 2.02201 0.02395 0.00000 0.01472 0.01472 2.03672 R4 4.37087 -0.08874 0.00000 -0.04516 -0.04511 4.32576 R5 2.02201 0.02522 0.00000 0.01385 0.01385 2.03586 R6 2.02201 0.02068 0.00000 0.00968 0.00968 2.03169 R7 2.90073 -0.06818 0.00000 -0.07498 -0.07501 2.82572 R8 4.37087 -0.08874 0.00000 0.21849 0.21829 4.58916 R9 2.02201 0.02522 0.00000 0.01213 0.01213 2.03414 R10 2.02201 0.02068 0.00000 0.00749 0.00749 2.02949 R11 2.02201 0.02395 0.00000 0.01511 0.01511 2.03711 R12 2.02201 0.02495 0.00000 0.01345 0.01345 2.03546 R13 2.02201 0.02020 0.00000 0.01053 0.01053 2.03253 R14 2.92542 -0.05909 0.00000 -0.08600 -0.08620 2.83922 R15 2.02201 0.02495 0.00000 0.01127 0.01127 2.03327 R16 2.02201 0.02020 0.00000 0.00856 0.00856 2.03057 A1 2.23914 0.00025 0.00000 0.00983 0.01018 2.24932 A2 2.02304 -0.00857 0.00000 -0.00619 -0.00637 2.01667 A3 2.01951 0.00829 0.00000 -0.00394 -0.00412 2.01539 A4 1.94983 -0.00417 0.00000 0.01360 0.01387 1.96370 A5 1.83741 0.01138 0.00000 0.01619 0.01615 1.85356 A6 1.96069 0.00975 0.00000 0.02576 0.02587 1.98656 A7 1.93351 -0.01329 0.00000 -0.03520 -0.03548 1.89803 A8 1.86514 -0.01110 0.00000 -0.03198 -0.03231 1.83282 A9 1.91839 0.00761 0.00000 0.01181 0.01059 1.92899 A10 1.94983 -0.00417 0.00000 -0.03471 -0.03486 1.91498 A11 1.83741 0.01138 0.00000 0.03019 0.02957 1.86698 A12 1.96069 0.00975 0.00000 0.04382 0.04219 2.00289 A13 1.93351 -0.01329 0.00000 -0.01190 -0.01147 1.92204 A14 1.86514 -0.01110 0.00000 -0.04801 -0.04754 1.81760 A15 1.91839 0.00761 0.00000 0.02264 0.02095 1.93934 A16 2.23914 0.00025 0.00000 0.00244 0.00241 2.24155 A17 2.01951 0.00829 0.00000 -0.00331 -0.00332 2.01619 A18 2.02304 -0.00857 0.00000 0.00031 0.00030 2.02333 A19 1.88709 -0.01509 0.00000 -0.04087 -0.04079 1.84630 A20 1.91125 -0.01162 0.00000 -0.03287 -0.03310 1.87814 A21 1.94746 0.00339 0.00000 0.00970 0.00941 1.95687 A22 1.91724 0.00619 0.00000 0.01288 0.01119 1.92843 A23 1.82931 0.01049 0.00000 0.02562 0.02562 1.85493 A24 1.96834 0.00677 0.00000 0.02545 0.02563 1.99398 A25 1.94746 0.00339 0.00000 -0.01676 -0.01722 1.93024 A26 1.88709 -0.01509 0.00000 -0.04052 -0.04029 1.84681 A27 1.91125 -0.01162 0.00000 -0.03687 -0.03622 1.87503 A28 1.82931 0.01049 0.00000 0.03726 0.03667 1.86598 A29 1.96834 0.00677 0.00000 0.03543 0.03467 2.00301 A30 1.91724 0.00619 0.00000 0.02224 0.01981 1.93705 D1 -0.61124 -0.00014 0.00000 -0.03770 -0.03779 -0.64903 D2 -2.71106 0.01115 0.00000 -0.01269 -0.01255 -2.72361 D3 1.48464 -0.01056 0.00000 -0.05127 -0.05135 1.43329 D4 2.46854 -0.00054 0.00000 -0.04402 -0.04413 2.42442 D5 0.36872 0.01075 0.00000 -0.01902 -0.01889 0.34983 D6 -1.71876 -0.01096 0.00000 -0.05759 -0.05769 -1.77645 D7 0.00000 0.00000 0.00000 -0.00310 -0.00319 -0.00319 D8 3.07989 -0.00091 0.00000 -0.01473 -0.01476 3.06512 D9 -3.07989 0.00091 0.00000 0.00328 0.00321 -3.07668 D10 0.00000 0.00000 0.00000 -0.00835 -0.00836 -0.00836 D11 2.50847 0.00636 0.00000 0.05045 0.05017 2.55864 D12 -1.68612 -0.00185 0.00000 0.02272 0.02323 -1.66288 D13 0.50564 0.00074 0.00000 0.03829 0.03841 0.54406 D14 -1.73212 0.00941 0.00000 0.05665 0.05596 -1.67616 D15 0.35648 0.00120 0.00000 0.02892 0.02902 0.38550 D16 2.54823 0.00379 0.00000 0.04449 0.04420 2.59243 D17 0.35739 0.00433 0.00000 0.03151 0.03146 0.38885 D18 2.44599 -0.00389 0.00000 0.00378 0.00452 2.45051 D19 -1.64544 -0.00130 0.00000 0.01935 0.01970 -1.62573 D20 0.61124 0.00014 0.00000 -0.00331 -0.00360 0.60764 D21 -2.46854 0.00054 0.00000 0.00844 0.00812 -2.46042 D22 2.71106 -0.01115 0.00000 -0.01801 -0.01879 2.69228 D23 -0.36872 -0.01075 0.00000 -0.00626 -0.00707 -0.37579 D24 -1.48464 0.01056 0.00000 0.05238 0.05349 -1.43115 D25 1.71876 0.01096 0.00000 0.06413 0.06521 1.78398 D26 -0.50564 -0.00074 0.00000 0.01804 0.01787 -0.48777 D27 -2.50847 -0.00636 0.00000 0.00602 0.00604 -2.50243 D28 1.68612 0.00185 0.00000 0.02455 0.02426 1.71038 D29 -2.54823 -0.00379 0.00000 0.00987 0.00991 -2.53833 D30 1.73212 -0.00941 0.00000 -0.00215 -0.00192 1.73020 D31 -0.35648 -0.00120 0.00000 0.01638 0.01630 -0.34018 D32 1.64544 0.00130 0.00000 0.01849 0.01883 1.66427 D33 -0.35739 -0.00433 0.00000 0.00648 0.00701 -0.35039 D34 -2.44599 0.00389 0.00000 0.02501 0.02523 -2.42076 D35 0.00000 0.00000 0.00000 -0.02748 -0.02718 -0.02718 D36 2.03822 -0.01014 0.00000 -0.06229 -0.06276 1.97546 D37 -2.15982 0.00764 0.00000 0.00736 0.00823 -2.15159 D38 -2.03822 0.01014 0.00000 0.00134 0.00171 -2.03651 D39 0.00000 0.00000 0.00000 -0.03348 -0.03388 -0.03388 D40 2.08514 0.01778 0.00000 0.03618 0.03712 2.12226 D41 2.15982 -0.00764 0.00000 -0.04423 -0.04430 2.11552 D42 -2.08514 -0.01778 0.00000 -0.07905 -0.07989 -2.16503 D43 0.00000 0.00000 0.00000 -0.00939 -0.00889 -0.00889 Item Value Threshold Converged? Maximum Force 0.088744 0.000450 NO RMS Force 0.020918 0.000300 NO Maximum Displacement 0.145425 0.001800 NO RMS Displacement 0.037107 0.001200 NO Predicted change in Energy=-1.395254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646097 0.747299 0.019031 2 6 0 -1.159734 0.601755 -0.143333 3 6 0 -2.906466 3.293584 0.155872 4 6 0 -3.378838 1.874910 0.142901 5 1 0 -3.210604 -0.169709 -0.026302 6 1 0 -4.447044 1.733488 0.174584 7 6 0 -0.256453 2.244889 -1.456403 8 1 0 0.726663 2.431238 -1.057728 9 1 0 -0.189643 1.860499 -2.458716 10 6 0 -1.010082 3.539530 -1.341041 11 1 0 -0.350627 4.244287 -0.865506 12 1 0 -1.382424 3.928012 -2.271125 13 1 0 -3.727551 3.901227 -0.183645 14 1 0 -1.001450 -0.350274 -0.622111 15 1 0 -2.537976 3.636249 1.104656 16 1 0 -0.614705 0.653568 0.781952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502272 0.000000 3 C 2.563218 3.222815 0.000000 4 C 1.350467 2.574350 1.495305 0.000000 5 H 1.077788 2.194293 3.481391 2.058494 0.000000 6 H 2.059169 3.491175 2.192631 1.077993 2.278442 7 C 3.182778 2.289095 3.274409 3.527597 4.074614 8 H 3.920532 2.782376 3.926333 4.313484 4.830200 9 H 3.662324 2.808293 4.033724 4.115773 4.377738 10 C 3.510398 3.176070 2.428479 3.253313 4.508801 11 H 4.275571 3.800556 2.911934 3.975033 5.326076 12 H 4.118085 3.954880 2.935220 3.745453 5.017249 13 H 3.340342 4.181127 1.076421 2.081872 4.106642 14 H 2.078604 1.077331 4.184739 3.344946 2.295203 15 H 3.088091 3.558818 1.073962 2.175853 4.027010 16 H 2.171954 1.075125 3.551594 3.088768 2.840731 6 7 8 9 10 6 H 0.000000 7 C 4.525782 0.000000 8 H 5.364019 1.077119 0.000000 9 H 5.007581 1.075571 1.768652 0.000000 10 C 4.167927 1.502451 2.079630 2.177491 0.000000 11 H 4.915947 2.087012 2.117699 2.871703 1.075962 12 H 4.493254 2.182770 2.856731 2.394270 1.074529 13 H 2.311945 4.051159 4.771259 4.675181 2.975740 14 H 4.104742 2.825940 3.303475 2.986581 3.955694 15 H 2.851329 3.701385 4.097051 4.622292 2.885351 16 H 4.027647 2.769635 2.888564 3.484149 3.604469 11 12 13 14 15 11 H 0.000000 12 H 1.772117 0.000000 13 H 3.462115 3.139731 0.000000 14 H 4.646806 4.600883 5.069432 0.000000 15 H 3.005951 3.579990 1.773421 4.608146 0.000000 16 H 3.959434 4.542318 4.601029 1.768803 3.563635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416515 0.779386 0.181727 2 6 0 -0.264247 1.609579 -0.308045 3 6 0 -0.583157 -1.597389 -0.294234 4 6 0 -1.550195 -0.564427 0.189257 5 1 0 -2.222263 1.327960 0.641579 6 1 0 -2.443757 -0.939604 0.661337 7 6 0 1.763142 0.645194 0.138733 8 1 0 2.405264 0.919669 -0.681345 9 1 0 2.127589 1.065466 1.059278 10 6 0 1.689571 -0.855440 0.132063 11 1 0 2.270825 -1.193592 -0.707872 12 1 0 2.016716 -1.326165 1.040913 13 1 0 -0.787176 -2.500314 0.255116 14 1 0 -0.324814 2.547852 0.217899 15 1 0 -0.606901 -1.775026 -1.353138 16 1 0 -0.267087 1.772326 -1.370777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0432655 2.9289914 1.8387030 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2412502864 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.561899 0.531289 -0.469676 -0.425918 Ang= 111.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.250650247442 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0119 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.056435222 0.029971786 -0.006641572 2 6 -0.053510171 0.042508733 -0.021703454 3 6 0.011553463 -0.065289915 -0.029204964 4 6 0.050823022 0.039320386 -0.005226113 5 1 -0.004881791 -0.019663725 -0.004293546 6 1 -0.020254850 0.004001649 -0.001923980 7 6 -0.063109518 0.023569478 0.038851082 8 1 0.016859037 -0.016217140 0.020316290 9 1 -0.011422890 -0.020949933 -0.010195926 10 6 -0.004150895 -0.072153539 0.026789528 11 1 -0.005008948 0.019119246 0.024071624 12 1 -0.024974762 0.001440681 -0.008177034 13 1 -0.004044092 0.020562566 -0.018045720 14 1 0.015065319 -0.010008754 -0.020882351 15 1 0.025068714 0.004892333 0.007243660 16 1 0.015553141 0.018896147 0.009022475 ------------------------------------------------------------------- Cartesian Forces: Max 0.072153539 RMS 0.028036916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078356134 RMS 0.017885114 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05465 -0.00877 -0.00059 0.00029 0.00576 Eigenvalues --- 0.01353 0.01447 0.01799 0.02308 0.02611 Eigenvalues --- 0.02732 0.03225 0.03523 0.03867 0.03892 Eigenvalues --- 0.04076 0.04871 0.04971 0.05320 0.05591 Eigenvalues --- 0.05771 0.06993 0.07076 0.10367 0.10770 Eigenvalues --- 0.11530 0.12315 0.12815 0.28863 0.29957 Eigenvalues --- 0.30732 0.38588 0.38687 0.38714 0.38744 Eigenvalues --- 0.40572 0.41256 0.42088 0.42907 0.43126 Eigenvalues --- 0.43461 0.72939 Eigenvectors required to have negative eigenvalues: R8 R4 R14 D25 D6 1 0.70417 0.58156 -0.12870 0.12089 -0.11145 D24 D42 D3 D40 A14 1 0.10247 -0.10201 -0.09474 0.09146 -0.07227 RFO step: Lambda0=4.566098109D-02 Lambda=-1.04519094D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.04307306 RMS(Int)= 0.00122934 Iteration 2 RMS(Cart)= 0.00106577 RMS(Int)= 0.00069922 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00069922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83888 -0.05609 0.00000 -0.05678 -0.05652 2.78237 R2 2.55201 -0.00786 0.00000 0.00981 0.01014 2.56216 R3 2.03672 0.01947 0.00000 0.01327 0.01327 2.04999 R4 4.32576 -0.07836 0.00000 -0.10061 -0.10042 4.22534 R5 2.03586 0.02034 0.00000 0.01279 0.01279 2.04865 R6 2.03169 0.01656 0.00000 0.00895 0.00895 2.04064 R7 2.82572 -0.05561 0.00000 -0.06932 -0.06916 2.75656 R8 4.58916 -0.07577 0.00000 0.20161 0.20119 4.79035 R9 2.03414 0.02038 0.00000 0.01108 0.01108 2.04522 R10 2.02949 0.01656 0.00000 0.00605 0.00605 2.03555 R11 2.03711 0.01949 0.00000 0.01373 0.01373 2.05084 R12 2.03546 0.02010 0.00000 0.01208 0.01208 2.04754 R13 2.03253 0.01628 0.00000 0.00985 0.00985 2.04239 R14 2.83922 -0.04850 0.00000 -0.07661 -0.07691 2.76231 R15 2.03327 0.02009 0.00000 0.01011 0.01011 2.04338 R16 2.03057 0.01625 0.00000 0.00720 0.00720 2.03777 A1 2.24932 0.00010 0.00000 0.00703 0.00698 2.25631 A2 2.01667 -0.00675 0.00000 -0.00370 -0.00371 2.01295 A3 2.01539 0.00660 0.00000 -0.00364 -0.00358 2.01181 A4 1.96370 -0.00336 0.00000 0.01755 0.01784 1.98154 A5 1.85356 0.01043 0.00000 0.01737 0.01774 1.87130 A6 1.98656 0.00943 0.00000 0.02472 0.02448 2.01104 A7 1.89803 -0.01248 0.00000 -0.03744 -0.03816 1.85987 A8 1.83282 -0.01108 0.00000 -0.03464 -0.03461 1.79822 A9 1.92899 0.00603 0.00000 0.00955 0.00816 1.93715 A10 1.91498 -0.00468 0.00000 -0.04569 -0.04567 1.86930 A11 1.86698 0.01026 0.00000 0.02920 0.02834 1.89531 A12 2.00289 0.00948 0.00000 0.04679 0.04443 2.04731 A13 1.92204 -0.01149 0.00000 -0.00573 -0.00507 1.91697 A14 1.81760 -0.01108 0.00000 -0.04940 -0.04875 1.76885 A15 1.93934 0.00581 0.00000 0.02037 0.01857 1.95791 A16 2.24155 0.00002 0.00000 -0.00071 -0.00088 2.24067 A17 2.01619 0.00660 0.00000 -0.00333 -0.00331 2.01288 A18 2.02333 -0.00668 0.00000 0.00324 0.00332 2.02665 A19 1.84630 -0.01481 0.00000 -0.04250 -0.04279 1.80351 A20 1.87814 -0.01156 0.00000 -0.04041 -0.04047 1.83767 A21 1.95687 0.00357 0.00000 0.01795 0.01777 1.97464 A22 1.92843 0.00473 0.00000 0.01116 0.00920 1.93763 A23 1.85493 0.01013 0.00000 0.02776 0.02822 1.88315 A24 1.99398 0.00670 0.00000 0.02233 0.02218 2.01616 A25 1.93024 0.00298 0.00000 -0.02290 -0.02363 1.90661 A26 1.84681 -0.01452 0.00000 -0.04256 -0.04187 1.80494 A27 1.87503 -0.01141 0.00000 -0.03214 -0.03138 1.84365 A28 1.86598 0.00995 0.00000 0.03477 0.03386 1.89984 A29 2.00301 0.00679 0.00000 0.03751 0.03659 2.03960 A30 1.93705 0.00457 0.00000 0.01877 0.01626 1.95331 D1 -0.64903 -0.00069 0.00000 -0.04230 -0.04306 -0.69209 D2 -2.72361 0.00979 0.00000 -0.01750 -0.01780 -2.74142 D3 1.43329 -0.01087 0.00000 -0.05686 -0.05734 1.37595 D4 2.42442 -0.00148 0.00000 -0.04829 -0.04889 2.37552 D5 0.34983 0.00900 0.00000 -0.02348 -0.02363 0.32620 D6 -1.77645 -0.01167 0.00000 -0.06285 -0.06317 -1.83962 D7 -0.00319 -0.00011 0.00000 -0.00034 -0.00087 -0.00407 D8 3.06512 -0.00140 0.00000 -0.01429 -0.01454 3.05059 D9 -3.07668 0.00112 0.00000 0.00565 0.00496 -3.07172 D10 -0.00836 -0.00017 0.00000 -0.00830 -0.00870 -0.01706 D11 2.55864 0.00621 0.00000 0.02446 0.02373 2.58238 D12 -1.66288 -0.00155 0.00000 -0.00414 -0.00381 -1.66670 D13 0.54406 0.00098 0.00000 0.00711 0.00666 0.55072 D14 -1.67616 0.00908 0.00000 0.03235 0.03132 -1.64485 D15 0.38550 0.00132 0.00000 0.00375 0.00377 0.38927 D16 2.59243 0.00385 0.00000 0.01500 0.01424 2.60668 D17 0.38885 0.00413 0.00000 0.00684 0.00658 0.39543 D18 2.45051 -0.00362 0.00000 -0.02176 -0.02097 2.42954 D19 -1.62573 -0.00110 0.00000 -0.01051 -0.01050 -1.63623 D20 0.60764 0.00007 0.00000 0.01223 0.01177 0.61940 D21 -2.46042 0.00090 0.00000 0.02647 0.02575 -2.43467 D22 2.69228 -0.01029 0.00000 -0.00283 -0.00362 2.68865 D23 -0.37579 -0.00946 0.00000 0.01140 0.01037 -0.36542 D24 -1.43115 0.01140 0.00000 0.07721 0.07857 -1.35257 D25 1.78398 0.01223 0.00000 0.09144 0.09256 1.87654 D26 -0.48777 -0.00105 0.00000 -0.03245 -0.03252 -0.52029 D27 -2.50243 -0.00622 0.00000 -0.03862 -0.03881 -2.54124 D28 1.71038 0.00155 0.00000 -0.02269 -0.02310 1.68728 D29 -2.53833 -0.00392 0.00000 -0.03727 -0.03711 -2.57544 D30 1.73020 -0.00910 0.00000 -0.04345 -0.04340 1.68680 D31 -0.34018 -0.00132 0.00000 -0.02752 -0.02769 -0.36787 D32 1.66427 0.00114 0.00000 -0.03065 -0.02993 1.63434 D33 -0.35039 -0.00404 0.00000 -0.03683 -0.03622 -0.38661 D34 -2.42076 0.00374 0.00000 -0.02090 -0.02051 -2.44127 D35 -0.02718 -0.00002 0.00000 0.01998 0.01991 -0.00726 D36 1.97546 -0.01017 0.00000 -0.02275 -0.02338 1.95208 D37 -2.15159 0.00779 0.00000 0.05286 0.05372 -2.09787 D38 -2.03651 0.00992 0.00000 0.04529 0.04525 -1.99126 D39 -0.03388 -0.00023 0.00000 0.00257 0.00196 -0.03192 D40 2.12226 0.01773 0.00000 0.07817 0.07906 2.20132 D41 2.11552 -0.00751 0.00000 -0.00267 -0.00306 2.11246 D42 -2.16503 -0.01766 0.00000 -0.04540 -0.04636 -2.21139 D43 -0.00889 0.00030 0.00000 0.03021 0.03074 0.02185 Item Value Threshold Converged? Maximum Force 0.078356 0.000450 NO RMS Force 0.017885 0.000300 NO Maximum Displacement 0.148083 0.001800 NO RMS Displacement 0.043481 0.001200 NO Predicted change in Energy=-1.861118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629088 0.773193 -0.003273 2 6 0 -1.169523 0.649543 -0.152396 3 6 0 -2.946570 3.278492 0.208264 4 6 0 -3.385011 1.888542 0.147944 5 1 0 -3.184614 -0.154711 -0.088113 6 1 0 -4.457951 1.725506 0.149920 7 6 0 -0.266664 2.234834 -1.445140 8 1 0 0.716806 2.378879 -1.013829 9 1 0 -0.197432 1.794514 -2.429730 10 6 0 -0.979434 3.509038 -1.373880 11 1 0 -0.346992 4.236230 -0.883529 12 1 0 -1.390631 3.889475 -2.295292 13 1 0 -3.759814 3.911522 -0.122256 14 1 0 -0.976238 -0.297211 -0.643893 15 1 0 -2.515213 3.620774 1.134038 16 1 0 -0.604663 0.731931 0.764251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472365 0.000000 3 C 2.534180 3.193642 0.000000 4 C 1.355835 2.556113 1.458709 0.000000 5 H 1.084811 2.170611 3.454184 2.066583 0.000000 6 H 2.067634 3.473162 2.167820 1.085258 2.283257 7 C 3.129923 2.235954 3.317358 3.518796 4.008227 8 H 3.846356 2.700168 3.965241 4.291276 4.743112 9 H 3.583816 2.728035 4.088883 4.100476 4.266838 10 C 3.476315 3.115264 2.534947 3.275478 4.465319 11 H 4.239745 3.751725 2.977764 3.975568 5.288209 12 H 4.061815 3.890766 3.010322 3.735062 4.944235 13 H 3.337934 4.165456 1.082282 2.075074 4.106856 14 H 2.070766 1.084099 4.170615 3.347642 2.281693 15 H 3.068413 3.506281 1.077165 2.174755 4.024430 16 H 2.165432 1.079859 3.504087 3.073747 2.858113 6 7 8 9 10 6 H 0.000000 7 C 4.513371 0.000000 8 H 5.344092 1.083509 0.000000 9 H 4.981102 1.080784 1.783842 0.000000 10 C 4.195597 1.461751 2.069813 2.160078 0.000000 11 H 4.926636 2.080252 2.144387 2.893974 1.081312 12 H 4.479986 2.173453 2.892290 2.414675 1.078340 13 H 2.310875 4.094314 4.814979 4.743071 3.075560 14 H 4.104126 2.748953 3.188214 2.858508 3.875618 15 H 2.886999 3.691742 4.074503 4.626853 2.942915 16 H 4.026466 2.693393 2.760487 3.390640 3.524823 11 12 13 14 15 11 H 0.000000 12 H 1.789552 0.000000 13 H 3.511741 3.214903 0.000000 14 H 4.583172 4.519643 5.072852 0.000000 15 H 3.024986 3.619004 1.792160 4.569473 0.000000 16 H 3.880939 4.466390 4.566254 1.783275 3.483154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313666 0.880826 0.186087 2 6 0 -0.119286 1.579587 -0.316950 3 6 0 -0.774097 -1.546179 -0.304400 4 6 0 -1.592205 -0.446067 0.193880 5 1 0 -2.048346 1.511083 0.675817 6 1 0 -2.508962 -0.725061 0.703297 7 6 0 1.793595 0.509766 0.125608 8 1 0 2.422701 0.762785 -0.719495 9 1 0 2.167269 0.958435 1.035089 10 6 0 1.644963 -0.944099 0.155602 11 1 0 2.173436 -1.366829 -0.687754 12 1 0 1.897517 -1.440726 1.078854 13 1 0 -1.038088 -2.445323 0.237065 14 1 0 -0.065744 2.533298 0.195727 15 1 0 -0.754310 -1.704065 -1.369747 16 1 0 -0.081289 1.713401 -1.387812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1213392 2.9281013 1.8604699 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6629493124 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999176 0.003638 -0.000940 0.040415 Ang= 4.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.231530444673 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.050162774 0.018793552 -0.003508140 2 6 -0.046687605 0.026879996 -0.014400504 3 6 -0.000702530 -0.054688424 -0.018702139 4 6 0.038229150 0.037784837 -0.000992765 5 1 -0.004176611 -0.014912504 -0.006964680 6 1 -0.016085071 0.002807790 -0.005059399 7 6 -0.046890691 0.025495378 0.025924062 8 1 0.011704121 -0.016541779 0.018680464 9 1 -0.011502776 -0.019647509 -0.006179461 10 6 0.006943946 -0.056971645 0.016845244 11 1 -0.008388329 0.016231876 0.021599999 12 1 -0.024061766 0.000144975 -0.004196592 13 1 -0.001938801 0.018149587 -0.013417078 14 1 0.014150766 -0.007050778 -0.016301989 15 1 0.025470721 0.003959419 0.001692059 16 1 0.013772703 0.019565230 0.004980920 ------------------------------------------------------------------- Cartesian Forces: Max 0.056971645 RMS 0.022779914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062719381 RMS 0.014728512 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08235 -0.00433 -0.00002 0.00405 0.00578 Eigenvalues --- 0.01358 0.01446 0.01799 0.02308 0.02606 Eigenvalues --- 0.02724 0.03221 0.03545 0.03871 0.03881 Eigenvalues --- 0.04061 0.04861 0.04947 0.05356 0.05554 Eigenvalues --- 0.06057 0.06987 0.07065 0.10296 0.10708 Eigenvalues --- 0.11526 0.12308 0.12809 0.28933 0.29904 Eigenvalues --- 0.30712 0.38588 0.38687 0.38714 0.38744 Eigenvalues --- 0.40578 0.41256 0.42088 0.42897 0.43123 Eigenvalues --- 0.43441 0.72761 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D6 1 -0.72394 -0.50078 -0.15682 -0.13553 0.12867 R14 D40 D3 D42 A14 1 0.12535 -0.11713 0.11150 0.10775 0.08785 RFO step: Lambda0=1.612798775D-02 Lambda=-8.89974269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.05529919 RMS(Int)= 0.00200758 Iteration 2 RMS(Cart)= 0.00174981 RMS(Int)= 0.00118694 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00118694 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78237 -0.04621 0.00000 -0.08970 -0.08959 2.69278 R2 2.56216 0.00034 0.00000 0.01899 0.01920 2.58136 R3 2.04999 0.01544 0.00000 0.01624 0.01624 2.06624 R4 4.22534 -0.06272 0.00000 0.10908 0.10874 4.33409 R5 2.04865 0.01607 0.00000 0.01378 0.01378 2.06243 R6 2.04064 0.01293 0.00000 0.00821 0.00821 2.04885 R7 2.75656 -0.04477 0.00000 -0.07357 -0.07343 2.68313 R8 4.79035 -0.05853 0.00000 -0.10469 -0.10452 4.68583 R9 2.04522 0.01617 0.00000 0.01529 0.01529 2.06051 R10 2.03555 0.01291 0.00000 0.00981 0.00981 2.04536 R11 2.05084 0.01547 0.00000 0.01602 0.01602 2.06686 R12 2.04754 0.01586 0.00000 0.01255 0.01255 2.06009 R13 2.04239 0.01290 0.00000 0.00948 0.00948 2.05186 R14 2.76231 -0.03835 0.00000 -0.09141 -0.09164 2.67067 R15 2.04338 0.01581 0.00000 0.01405 0.01405 2.05744 R16 2.03777 0.01281 0.00000 0.01112 0.01112 2.04889 A1 2.25631 -0.00003 0.00000 -0.00782 -0.00858 2.24773 A2 2.01295 -0.00501 0.00000 0.00950 0.00983 2.02278 A3 2.01181 0.00495 0.00000 -0.00285 -0.00259 2.00922 A4 1.98154 -0.00282 0.00000 -0.04388 -0.04384 1.93770 A5 1.87130 0.00937 0.00000 0.04076 0.03904 1.91034 A6 2.01104 0.00938 0.00000 0.06036 0.05724 2.06828 A7 1.85987 -0.01138 0.00000 -0.02318 -0.02212 1.83775 A8 1.79822 -0.01130 0.00000 -0.06506 -0.06418 1.73404 A9 1.93715 0.00459 0.00000 0.02238 0.01877 1.95592 A10 1.86930 -0.00524 0.00000 -0.00524 -0.00531 1.86400 A11 1.89531 0.00890 0.00000 0.02618 0.02572 1.92103 A12 2.04731 0.00924 0.00000 0.04442 0.04330 2.09062 A13 1.91697 -0.00927 0.00000 -0.03341 -0.03364 1.88333 A14 1.76885 -0.01139 0.00000 -0.05709 -0.05641 1.71243 A15 1.95791 0.00420 0.00000 0.01247 0.00950 1.96742 A16 2.24067 0.00021 0.00000 0.00185 0.00116 2.24183 A17 2.01288 0.00484 0.00000 -0.00394 -0.00359 2.00929 A18 2.02665 -0.00515 0.00000 0.00114 0.00140 2.02805 A19 1.80351 -0.01433 0.00000 -0.06328 -0.06248 1.74103 A20 1.83767 -0.01164 0.00000 -0.05293 -0.05196 1.78571 A21 1.97464 0.00347 0.00000 -0.01275 -0.01335 1.96129 A22 1.93763 0.00338 0.00000 0.02078 0.01590 1.95352 A23 1.88315 0.00968 0.00000 0.04821 0.04677 1.92992 A24 2.01616 0.00681 0.00000 0.04644 0.04499 2.06115 A25 1.90661 0.00259 0.00000 0.01360 0.01330 1.91992 A26 1.80494 -0.01410 0.00000 -0.06423 -0.06420 1.74074 A27 1.84365 -0.01109 0.00000 -0.05368 -0.05350 1.79015 A28 1.89984 0.00942 0.00000 0.03941 0.03923 1.93907 A29 2.03960 0.00656 0.00000 0.03550 0.03488 2.07448 A30 1.95331 0.00319 0.00000 0.01328 0.00896 1.96227 D1 -0.69209 -0.00136 0.00000 -0.03621 -0.03536 -0.72745 D2 -2.74142 0.00820 0.00000 -0.00894 -0.00738 -2.74880 D3 1.37595 -0.01159 0.00000 -0.11170 -0.11364 1.26231 D4 2.37552 -0.00263 0.00000 -0.05676 -0.05583 2.31970 D5 0.32620 0.00693 0.00000 -0.02949 -0.02785 0.29835 D6 -1.83962 -0.01286 0.00000 -0.13226 -0.13411 -1.97373 D7 -0.00407 -0.00020 0.00000 -0.00009 0.00048 -0.00358 D8 3.05059 -0.00187 0.00000 -0.01400 -0.01339 3.03719 D9 -3.07172 0.00142 0.00000 0.02002 0.02038 -3.05134 D10 -0.01706 -0.00025 0.00000 0.00611 0.00650 -0.01056 D11 2.58238 0.00587 0.00000 0.04390 0.04371 2.62608 D12 -1.66670 -0.00111 0.00000 0.01892 0.01976 -1.64693 D13 0.55072 0.00125 0.00000 0.03037 0.03062 0.58134 D14 -1.64485 0.00840 0.00000 0.05410 0.05351 -1.59133 D15 0.38927 0.00142 0.00000 0.02912 0.02957 0.41884 D16 2.60668 0.00378 0.00000 0.04058 0.04043 2.64711 D17 0.39543 0.00378 0.00000 0.04035 0.03937 0.43480 D18 2.42954 -0.00321 0.00000 0.01537 0.01543 2.44497 D19 -1.63623 -0.00085 0.00000 0.02683 0.02629 -1.60994 D20 0.61940 0.00019 0.00000 0.05999 0.06034 0.67974 D21 -2.43467 0.00145 0.00000 0.07421 0.07455 -2.36012 D22 2.68865 -0.00891 0.00000 0.03158 0.03114 2.71979 D23 -0.36542 -0.00765 0.00000 0.04579 0.04535 -0.32007 D24 -1.35257 0.01298 0.00000 0.11063 0.11174 -1.24083 D25 1.87654 0.01424 0.00000 0.12484 0.12595 2.00249 D26 -0.52029 -0.00131 0.00000 -0.04533 -0.04510 -0.56539 D27 -2.54124 -0.00612 0.00000 -0.06403 -0.06304 -2.60428 D28 1.68728 0.00116 0.00000 -0.02817 -0.02908 1.65820 D29 -2.57544 -0.00394 0.00000 -0.05558 -0.05482 -2.63026 D30 1.68680 -0.00875 0.00000 -0.07428 -0.07276 1.61404 D31 -0.36787 -0.00147 0.00000 -0.03842 -0.03880 -0.40667 D32 1.63434 0.00116 0.00000 -0.02579 -0.02588 1.60847 D33 -0.38661 -0.00365 0.00000 -0.04449 -0.04381 -0.43042 D34 -2.44127 0.00362 0.00000 -0.00863 -0.00986 -2.45113 D35 -0.00726 0.00020 0.00000 0.00544 0.00542 -0.00185 D36 1.95208 -0.01019 0.00000 -0.04279 -0.04323 1.90884 D37 -2.09787 0.00824 0.00000 0.04093 0.04157 -2.05630 D38 -1.99126 0.00983 0.00000 0.05983 0.06081 -1.93045 D39 -0.03192 -0.00056 0.00000 0.01161 0.01216 -0.01976 D40 2.20132 0.01788 0.00000 0.09533 0.09696 2.29828 D41 2.11246 -0.00741 0.00000 -0.04033 -0.04151 2.07095 D42 -2.21139 -0.01780 0.00000 -0.08855 -0.09016 -2.30155 D43 0.02185 0.00064 0.00000 -0.00483 -0.00536 0.01649 Item Value Threshold Converged? Maximum Force 0.062719 0.000450 NO RMS Force 0.014729 0.000300 NO Maximum Displacement 0.215672 0.001800 NO RMS Displacement 0.055550 0.001200 NO Predicted change in Energy=-3.121786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608690 0.769769 -0.019328 2 6 0 -1.192822 0.635880 -0.108177 3 6 0 -2.905111 3.250402 0.209765 4 6 0 -3.353789 1.906490 0.117198 5 1 0 -3.184910 -0.149026 -0.158338 6 1 0 -4.436421 1.761683 0.060611 7 6 0 -0.295095 2.264048 -1.451045 8 1 0 0.687946 2.362304 -0.990170 9 1 0 -0.243206 1.766705 -2.414847 10 6 0 -1.006506 3.482380 -1.368233 11 1 0 -0.425246 4.241004 -0.846698 12 1 0 -1.486746 3.869594 -2.259849 13 1 0 -3.693711 3.931129 -0.112166 14 1 0 -0.946966 -0.308421 -0.597036 15 1 0 -2.401084 3.588412 1.105980 16 1 0 -0.600674 0.798198 0.785418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424957 0.000000 3 C 2.508763 3.141456 0.000000 4 C 1.365996 2.516947 1.419853 0.000000 5 H 1.093406 2.141730 3.430728 2.080765 0.000000 6 H 2.081077 3.437565 2.140898 1.093738 2.294564 7 C 3.104095 2.293499 3.247054 3.455842 3.980583 8 H 3.787679 2.701062 3.890838 4.215407 4.690174 9 H 3.511112 2.738844 4.021901 4.013294 4.173186 10 C 3.427068 3.118495 2.479635 3.193693 4.404134 11 H 4.183472 3.759189 2.871783 3.867224 5.230865 12 H 3.985926 3.895252 2.914472 3.604162 4.842459 13 H 3.343663 4.136801 1.090375 2.065749 4.112015 14 H 2.063387 1.091390 4.141314 3.347948 2.286100 15 H 3.042066 3.413432 1.082356 2.171221 4.022601 16 H 2.163458 1.084203 3.413958 3.042116 2.909670 6 7 8 9 10 6 H 0.000000 7 C 4.437122 0.000000 8 H 5.265361 1.090151 0.000000 9 H 4.869392 1.085799 1.803188 0.000000 10 C 4.094718 1.413257 2.066076 2.149783 0.000000 11 H 4.802059 2.071359 2.188446 2.935027 1.088748 12 H 4.304464 2.156843 2.934842 2.447971 1.084225 13 H 2.299557 4.015264 4.736140 4.679002 3.000025 14 H 4.110246 2.787806 3.155988 2.847080 3.868909 15 H 2.927854 3.567562 3.929286 4.513455 2.842150 16 H 4.020771 2.691442 2.694380 3.362661 3.465219 11 12 13 14 15 11 H 0.000000 12 H 1.806024 0.000000 13 H 3.364287 3.080101 0.000000 14 H 4.586043 4.529031 5.074789 0.000000 15 H 2.853553 3.499125 1.808928 4.494444 0.000000 16 H 3.814118 4.415003 4.493082 1.804356 3.336095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332814 0.824664 0.195718 2 6 0 -0.240948 1.570747 -0.335029 3 6 0 -0.678069 -1.540137 -0.326692 4 6 0 -1.522542 -0.528081 0.201123 5 1 0 -2.083565 1.400862 0.743354 6 1 0 -2.396683 -0.872167 0.761253 7 6 0 1.758974 0.553994 0.141065 8 1 0 2.342078 0.881157 -0.719972 9 1 0 2.064037 1.058625 1.052790 10 6 0 1.654132 -0.855190 0.163488 11 1 0 2.160209 -1.299539 -0.691972 12 1 0 1.865100 -1.380995 1.087915 13 1 0 -0.863893 -2.485930 0.183076 14 1 0 -0.193078 2.544254 0.156015 15 1 0 -0.581541 -1.654821 -1.398618 16 1 0 -0.145062 1.652570 -1.411880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1701942 3.0220618 1.9201403 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5263067450 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 -0.002214 0.000540 -0.024117 Ang= -2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.198819742642 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.043736526 0.001332028 0.000018143 2 6 -0.040637832 0.002705141 -0.001144520 3 6 -0.014997490 -0.040266689 -0.005680813 4 6 0.020465987 0.039725058 0.004201617 5 1 -0.003507378 -0.008882934 -0.010192618 6 1 -0.010462844 0.002038325 -0.009074472 7 6 -0.022940378 0.031269071 0.008120728 8 1 0.005677660 -0.017186663 0.016651945 9 1 -0.012208026 -0.018424503 -0.000885388 10 6 0.017957751 -0.036355938 0.003518926 11 1 -0.011849985 0.011160300 0.019147415 12 1 -0.022564336 -0.002047727 0.000722948 13 1 0.000898563 0.014729162 -0.008226097 14 1 0.012907179 -0.003861957 -0.010547062 15 1 0.025416038 0.002185544 -0.004897246 16 1 0.012108565 0.021881780 -0.001733505 ------------------------------------------------------------------- Cartesian Forces: Max 0.043736526 RMS 0.017798967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038848079 RMS 0.011106934 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10448 -0.00875 -0.00001 0.00577 0.00779 Eigenvalues --- 0.01406 0.01446 0.01798 0.02310 0.02600 Eigenvalues --- 0.02700 0.03213 0.03548 0.03841 0.03851 Eigenvalues --- 0.04032 0.04859 0.04890 0.05327 0.05471 Eigenvalues --- 0.06238 0.06980 0.07059 0.10146 0.10597 Eigenvalues --- 0.11516 0.12292 0.12792 0.29061 0.29827 Eigenvalues --- 0.30657 0.38587 0.38686 0.38714 0.38744 Eigenvalues --- 0.40587 0.41256 0.42087 0.42888 0.43115 Eigenvalues --- 0.43414 0.72256 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D6 D24 1 -0.59737 -0.56638 -0.18606 0.17381 -0.16315 D3 D40 D42 R14 A14 1 0.15124 -0.14512 0.13703 0.12591 0.10127 RFO step: Lambda0=2.792826292D-04 Lambda=-6.90397146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.04610178 RMS(Int)= 0.00485177 Iteration 2 RMS(Cart)= 0.00716497 RMS(Int)= 0.00055828 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00055826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69278 -0.03213 0.00000 -0.04155 -0.04147 2.65131 R2 2.58136 0.01501 0.00000 0.01916 0.01936 2.60072 R3 2.06624 0.01061 0.00000 0.00687 0.00687 2.07311 R4 4.33409 -0.03792 0.00000 0.08045 0.08026 4.41435 R5 2.06243 0.01097 0.00000 0.00523 0.00523 2.06766 R6 2.04885 0.00846 0.00000 0.00257 0.00257 2.05142 R7 2.68313 -0.03283 0.00000 -0.03007 -0.02990 2.65324 R8 4.68583 -0.03885 0.00000 -0.24577 -0.24573 4.44010 R9 2.06051 0.01097 0.00000 0.00728 0.00728 2.06779 R10 2.04536 0.00846 0.00000 0.00569 0.00569 2.05105 R11 2.06686 0.01056 0.00000 0.00649 0.00649 2.07336 R12 2.06009 0.01061 0.00000 0.00438 0.00438 2.06447 R13 2.05186 0.00864 0.00000 0.00304 0.00304 2.05490 R14 2.67067 -0.02508 0.00000 -0.03066 -0.03086 2.63981 R15 2.05744 0.01062 0.00000 0.00672 0.00672 2.06416 R16 2.04889 0.00867 0.00000 0.00577 0.00577 2.05466 A1 2.24773 -0.00053 0.00000 -0.00959 -0.00958 2.23815 A2 2.02278 -0.00272 0.00000 0.00894 0.00891 2.03169 A3 2.00922 0.00309 0.00000 -0.00041 -0.00047 2.00876 A4 1.93770 -0.00392 0.00000 -0.04235 -0.04207 1.89563 A5 1.91034 0.00792 0.00000 0.02568 0.02488 1.93522 A6 2.06828 0.00954 0.00000 0.03766 0.03515 2.10343 A7 1.83775 -0.00863 0.00000 0.00170 0.00227 1.84002 A8 1.73404 -0.01218 0.00000 -0.05061 -0.05014 1.68390 A9 1.95592 0.00272 0.00000 0.01407 0.01272 1.96864 A10 1.86400 -0.00411 0.00000 0.02409 0.02429 1.88828 A11 1.92103 0.00725 0.00000 0.01277 0.01299 1.93402 A12 2.09062 0.00889 0.00000 0.01677 0.01680 2.10742 A13 1.88333 -0.00775 0.00000 -0.03434 -0.03473 1.84860 A14 1.71243 -0.01225 0.00000 -0.03339 -0.03353 1.67890 A15 1.96742 0.00266 0.00000 0.00317 0.00199 1.96941 A16 2.24183 -0.00003 0.00000 -0.00011 0.00003 2.24186 A17 2.00929 0.00293 0.00000 -0.00174 -0.00180 2.00749 A18 2.02805 -0.00307 0.00000 0.00119 0.00109 2.02914 A19 1.74103 -0.01380 0.00000 -0.03912 -0.03871 1.70232 A20 1.78571 -0.01146 0.00000 -0.02878 -0.02822 1.75749 A21 1.96129 0.00294 0.00000 -0.01478 -0.01507 1.94622 A22 1.95352 0.00178 0.00000 0.01222 0.01044 1.96396 A23 1.92992 0.00882 0.00000 0.02697 0.02615 1.95607 A24 2.06115 0.00671 0.00000 0.02675 0.02595 2.08710 A25 1.91992 0.00327 0.00000 0.02777 0.02750 1.94742 A26 1.74074 -0.01383 0.00000 -0.04000 -0.04011 1.70063 A27 1.79015 -0.01151 0.00000 -0.03669 -0.03676 1.75338 A28 1.93907 0.00844 0.00000 0.01805 0.01839 1.95745 A29 2.07448 0.00635 0.00000 0.01273 0.01287 2.08735 A30 1.96227 0.00175 0.00000 0.00503 0.00359 1.96586 D1 -0.72745 -0.00108 0.00000 0.00955 0.00992 -0.71753 D2 -2.74880 0.00696 0.00000 0.01662 0.01725 -2.73155 D3 1.26231 -0.01381 0.00000 -0.06457 -0.06558 1.19673 D4 2.31970 -0.00308 0.00000 -0.00485 -0.00441 2.31529 D5 0.29835 0.00496 0.00000 0.00222 0.00293 0.30128 D6 -1.97373 -0.01580 0.00000 -0.07897 -0.07991 -2.05364 D7 -0.00358 0.00004 0.00000 0.00527 0.00549 0.00191 D8 3.03719 -0.00218 0.00000 -0.00289 -0.00262 3.03458 D9 -3.05134 0.00228 0.00000 0.01916 0.01923 -3.03211 D10 -0.01056 0.00006 0.00000 0.01099 0.01112 0.00055 D11 2.62608 0.00530 0.00000 0.01187 0.01227 2.63835 D12 -1.64693 -0.00060 0.00000 0.00386 0.00444 -1.64249 D13 0.58134 0.00153 0.00000 0.00826 0.00866 0.59000 D14 -1.59133 0.00765 0.00000 0.02147 0.02143 -1.56990 D15 0.41884 0.00175 0.00000 0.01346 0.01360 0.43244 D16 2.64711 0.00389 0.00000 0.01786 0.01782 2.66493 D17 0.43480 0.00317 0.00000 0.01778 0.01706 0.45186 D18 2.44497 -0.00273 0.00000 0.00976 0.00923 2.45420 D19 -1.60994 -0.00060 0.00000 0.01417 0.01345 -1.59649 D20 0.67974 0.00079 0.00000 0.02789 0.02816 0.70790 D21 -2.36012 0.00273 0.00000 0.03628 0.03650 -2.32362 D22 2.71979 -0.00693 0.00000 0.00739 0.00752 2.72731 D23 -0.32007 -0.00498 0.00000 0.01578 0.01586 -0.30421 D24 -1.24083 0.01456 0.00000 0.04402 0.04416 -1.19667 D25 2.00249 0.01650 0.00000 0.05241 0.05250 2.05499 D26 -0.56539 -0.00173 0.00000 -0.01274 -0.01266 -0.57805 D27 -2.60428 -0.00565 0.00000 -0.02377 -0.02324 -2.62752 D28 1.65820 0.00049 0.00000 -0.00497 -0.00545 1.65274 D29 -2.63026 -0.00404 0.00000 -0.02270 -0.02221 -2.65247 D30 1.61404 -0.00796 0.00000 -0.03374 -0.03279 1.58125 D31 -0.40667 -0.00182 0.00000 -0.01494 -0.01500 -0.42167 D32 1.60847 0.00090 0.00000 -0.00043 -0.00073 1.60773 D33 -0.43042 -0.00302 0.00000 -0.01147 -0.01131 -0.44173 D34 -2.45113 0.00312 0.00000 0.00733 0.00648 -2.44465 D35 -0.00185 0.00004 0.00000 -0.00274 -0.00283 -0.00468 D36 1.90884 -0.01029 0.00000 -0.02607 -0.02611 1.88273 D37 -2.05630 0.00835 0.00000 0.01489 0.01495 -2.04135 D38 -1.93045 0.01006 0.00000 0.03737 0.03773 -1.89272 D39 -0.01976 -0.00026 0.00000 0.01404 0.01445 -0.00531 D40 2.29828 0.01838 0.00000 0.05500 0.05551 2.35380 D41 2.07095 -0.00805 0.00000 -0.03401 -0.03455 2.03640 D42 -2.30155 -0.01837 0.00000 -0.05734 -0.05782 -2.35937 D43 0.01649 0.00027 0.00000 -0.01637 -0.01677 -0.00027 Item Value Threshold Converged? Maximum Force 0.038848 0.000450 NO RMS Force 0.011107 0.000300 NO Maximum Displacement 0.175326 0.001800 NO RMS Displacement 0.052758 0.001200 NO Predicted change in Energy=-2.202465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594298 0.756273 -0.022664 2 6 0 -1.200812 0.604092 -0.081652 3 6 0 -2.846953 3.239689 0.170254 4 6 0 -3.320027 1.920226 0.089473 5 1 0 -3.191180 -0.151077 -0.177420 6 1 0 -4.407580 1.798388 0.010897 7 6 0 -0.324303 2.285518 -1.445948 8 1 0 0.655483 2.361078 -0.968665 9 1 0 -0.283297 1.768887 -2.401913 10 6 0 -1.056002 3.470120 -1.333085 11 1 0 -0.509687 4.241087 -0.785107 12 1 0 -1.577179 3.864242 -2.202117 13 1 0 -3.611567 3.947922 -0.163076 14 1 0 -0.931654 -0.337107 -0.570410 15 1 0 -2.308305 3.583290 1.047649 16 1 0 -0.585670 0.817924 0.786869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403011 0.000000 3 C 2.503679 3.117629 0.000000 4 C 1.376242 2.500512 1.404033 0.000000 5 H 1.097042 2.130965 3.425882 2.092397 0.000000 6 H 2.091679 3.423196 2.130329 1.097174 2.305538 7 C 3.084997 2.335973 3.144251 3.386047 3.970534 8 H 3.745851 2.705481 3.786311 4.137473 4.661953 9 H 3.467988 2.753578 3.918116 3.930857 4.134055 10 C 3.383567 3.130682 2.349602 3.090575 4.359772 11 H 4.131689 3.768321 2.716307 3.748240 5.181775 12 H 3.929888 3.907251 2.762342 3.473918 4.777780 13 H 3.352786 4.123053 1.094229 2.064057 4.120525 14 H 2.063950 1.094160 4.124369 3.351913 2.300979 15 H 3.036345 3.373053 1.085369 2.169670 4.028121 16 H 2.166502 1.085565 3.370247 3.029544 2.942362 6 7 8 9 10 6 H 0.000000 7 C 4.362665 0.000000 8 H 5.187559 1.092470 0.000000 9 H 4.778309 1.087409 1.812787 0.000000 10 C 3.979202 1.396926 2.071704 2.152593 0.000000 11 H 4.668402 2.072518 2.219403 2.962615 1.092306 12 H 4.144436 2.152640 2.960691 2.470741 1.087279 13 H 2.298782 3.900699 4.623285 4.564862 2.850988 14 H 4.120718 2.830831 3.155601 2.865306 3.884856 15 H 2.944093 3.440712 3.787263 4.392288 2.692390 16 H 4.021249 2.684701 2.646448 3.341270 3.427763 11 12 13 14 15 11 H 0.000000 12 H 1.813690 0.000000 13 H 3.177189 2.881567 0.000000 14 H 4.602609 4.553076 5.070437 0.000000 15 H 2.650796 3.342822 1.815847 4.459013 0.000000 16 H 3.767616 4.381459 4.455933 1.815491 3.268445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402501 0.703612 0.193996 2 6 0 -0.425549 1.559492 -0.336545 3 6 0 -0.466446 -1.557867 -0.333188 4 6 0 -1.420061 -0.672518 0.194149 5 1 0 -2.210960 1.179276 0.762889 6 1 0 -2.241270 -1.126063 0.763098 7 6 0 1.682253 0.683890 0.160707 8 1 0 2.213783 1.090918 -0.702598 9 1 0 1.910723 1.217575 1.080184 10 6 0 1.670048 -0.712982 0.158944 11 1 0 2.189430 -1.128346 -0.707571 12 1 0 1.889327 -1.253071 1.076765 13 1 0 -0.525101 -2.532170 0.161412 14 1 0 -0.457033 2.537802 0.152438 15 1 0 -0.316635 -1.637951 -1.405181 16 1 0 -0.278734 1.630271 -1.409806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1866880 3.1500866 1.9768632 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3092323929 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998805 -0.004149 0.002698 -0.048618 Ang= -5.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.177421518308 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.027374910 0.004109727 0.001725758 2 6 -0.027196456 -0.000989792 -0.000456733 3 6 -0.012923844 -0.025685658 -0.002802328 4 6 0.015674206 0.023837931 0.003616746 5 1 -0.002950366 -0.006270850 -0.009976248 6 1 -0.007793077 0.001427437 -0.009262682 7 6 -0.013747445 0.021972200 0.006060106 8 1 0.003738197 -0.016104059 0.014200028 9 1 -0.011459865 -0.016315120 0.000455609 10 6 0.013582856 -0.022567760 0.001782358 11 1 -0.011454386 0.008375954 0.016435519 12 1 -0.019661016 -0.003049438 0.001738219 13 1 0.002115638 0.012587572 -0.006220333 14 1 0.011645112 -0.002765799 -0.007686793 15 1 0.022728082 0.000661378 -0.005795769 16 1 0.010327454 0.020776278 -0.003813455 ------------------------------------------------------------------- Cartesian Forces: Max 0.027374910 RMS 0.013009422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033117803 RMS 0.008965782 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10410 -0.00151 0.00003 0.00581 0.00965 Eigenvalues --- 0.01385 0.01447 0.01798 0.02310 0.02607 Eigenvalues --- 0.02655 0.03207 0.03474 0.03791 0.03810 Eigenvalues --- 0.04014 0.04835 0.04862 0.05321 0.05400 Eigenvalues --- 0.05972 0.06983 0.07066 0.10035 0.10584 Eigenvalues --- 0.11510 0.12291 0.12784 0.29785 0.30471 Eigenvalues --- 0.30690 0.38587 0.38686 0.38714 0.38744 Eigenvalues --- 0.40594 0.41256 0.42086 0.42979 0.43111 Eigenvalues --- 0.43431 0.72246 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D6 D24 1 -0.63002 -0.54637 -0.18350 0.16935 -0.16178 D3 D40 D42 R14 A14 1 0.14900 -0.14406 0.13557 0.12267 0.09847 RFO step: Lambda0=5.041954025D-04 Lambda=-5.58486218D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.05758975 RMS(Int)= 0.00551204 Iteration 2 RMS(Cart)= 0.00798247 RMS(Int)= 0.00078119 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00078117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65131 -0.01879 0.00000 -0.01442 -0.01435 2.63696 R2 2.60072 0.00950 0.00000 0.01811 0.01829 2.61901 R3 2.07311 0.00820 0.00000 0.00624 0.00624 2.07935 R4 4.41435 -0.03300 0.00000 0.03836 0.03808 4.45243 R5 2.06766 0.00868 0.00000 0.00435 0.00435 2.07201 R6 2.05142 0.00689 0.00000 0.00270 0.00270 2.05412 R7 2.65324 -0.02035 0.00000 -0.00911 -0.00896 2.64428 R8 4.44010 -0.03312 0.00000 -0.25124 -0.25109 4.18902 R9 2.06779 0.00856 0.00000 0.00626 0.00626 2.07405 R10 2.05105 0.00680 0.00000 0.00564 0.00564 2.05669 R11 2.07336 0.00823 0.00000 0.00565 0.00565 2.07901 R12 2.06447 0.00844 0.00000 0.00399 0.00399 2.06846 R13 2.05490 0.00692 0.00000 0.00282 0.00282 2.05772 R14 2.63981 -0.01447 0.00000 -0.00278 -0.00294 2.63687 R15 2.06416 0.00843 0.00000 0.00628 0.00628 2.07044 R16 2.05466 0.00693 0.00000 0.00549 0.00549 2.06015 A1 2.23815 -0.00019 0.00000 -0.01170 -0.01212 2.22603 A2 2.03169 -0.00199 0.00000 0.00701 0.00725 2.03893 A3 2.00876 0.00200 0.00000 0.00362 0.00375 2.01250 A4 1.89563 -0.00375 0.00000 -0.05136 -0.05100 1.84464 A5 1.93522 0.00661 0.00000 0.02633 0.02538 1.96060 A6 2.10343 0.00778 0.00000 0.03422 0.03012 2.13355 A7 1.84002 -0.00687 0.00000 0.00930 0.01026 1.85027 A8 1.68390 -0.01099 0.00000 -0.06354 -0.06332 1.62058 A9 1.96864 0.00161 0.00000 0.02140 0.01991 1.98855 A10 1.88828 -0.00328 0.00000 0.01428 0.01383 1.90211 A11 1.93402 0.00645 0.00000 0.01936 0.01943 1.95345 A12 2.10742 0.00757 0.00000 0.01802 0.01783 2.12524 A13 1.84860 -0.00705 0.00000 -0.04017 -0.04039 1.80821 A14 1.67890 -0.01101 0.00000 -0.03899 -0.03854 1.64036 A15 1.96941 0.00169 0.00000 0.00910 0.00735 1.97676 A16 2.24186 -0.00056 0.00000 -0.01056 -0.01090 2.23096 A17 2.00749 0.00219 0.00000 0.00468 0.00488 2.01238 A18 2.02914 -0.00181 0.00000 0.00505 0.00513 2.03427 A19 1.70232 -0.01230 0.00000 -0.04767 -0.04723 1.65509 A20 1.75749 -0.01006 0.00000 -0.03337 -0.03251 1.72498 A21 1.94622 0.00268 0.00000 -0.01366 -0.01426 1.93196 A22 1.96396 0.00087 0.00000 0.02057 0.01831 1.98227 A23 1.95607 0.00747 0.00000 0.02548 0.02442 1.98050 A24 2.08710 0.00554 0.00000 0.02369 0.02258 2.10968 A25 1.94742 0.00276 0.00000 0.02313 0.02274 1.97015 A26 1.70063 -0.01212 0.00000 -0.04112 -0.04092 1.65971 A27 1.75338 -0.01028 0.00000 -0.04258 -0.04254 1.71085 A28 1.95745 0.00731 0.00000 0.01846 0.01865 1.97610 A29 2.08735 0.00567 0.00000 0.01273 0.01271 2.10006 A30 1.96586 0.00080 0.00000 0.01174 0.01002 1.97588 D1 -0.71753 -0.00090 0.00000 -0.02098 -0.02019 -0.73773 D2 -2.73155 0.00590 0.00000 -0.01688 -0.01612 -2.74767 D3 1.19673 -0.01348 0.00000 -0.12200 -0.12304 1.07368 D4 2.31529 -0.00284 0.00000 -0.03326 -0.03232 2.28296 D5 0.30128 0.00396 0.00000 -0.02916 -0.02825 0.27302 D6 -2.05364 -0.01542 0.00000 -0.13427 -0.13517 -2.18881 D7 0.00191 0.00001 0.00000 0.00614 0.00684 0.00875 D8 3.03458 -0.00214 0.00000 -0.00303 -0.00241 3.03217 D9 -3.03211 0.00213 0.00000 0.01809 0.01861 -3.01350 D10 0.00055 -0.00001 0.00000 0.00891 0.00936 0.00991 D11 2.63835 0.00464 0.00000 0.04017 0.04076 2.67911 D12 -1.64249 -0.00010 0.00000 0.04107 0.04194 -1.60056 D13 0.59000 0.00154 0.00000 0.04058 0.04118 0.63118 D14 -1.56990 0.00680 0.00000 0.05020 0.05016 -1.51974 D15 0.43244 0.00206 0.00000 0.05109 0.05133 0.48377 D16 2.66493 0.00370 0.00000 0.05061 0.05057 2.71551 D17 0.45186 0.00276 0.00000 0.05253 0.05136 0.50321 D18 2.45420 -0.00198 0.00000 0.05342 0.05253 2.50673 D19 -1.59649 -0.00035 0.00000 0.05294 0.05177 -1.54472 D20 0.70790 0.00096 0.00000 0.05151 0.05198 0.75988 D21 -2.32362 0.00292 0.00000 0.06082 0.06136 -2.26226 D22 2.72731 -0.00588 0.00000 0.02212 0.02205 2.74936 D23 -0.30421 -0.00392 0.00000 0.03142 0.03143 -0.27278 D24 -1.19667 0.01339 0.00000 0.08117 0.08162 -1.11505 D25 2.05499 0.01535 0.00000 0.09047 0.09099 2.14599 D26 -0.57805 -0.00169 0.00000 -0.02876 -0.02868 -0.60674 D27 -2.62752 -0.00472 0.00000 -0.03669 -0.03624 -2.66376 D28 1.65274 0.00000 0.00000 -0.02835 -0.02891 1.62383 D29 -2.65247 -0.00382 0.00000 -0.03723 -0.03657 -2.68904 D30 1.58125 -0.00684 0.00000 -0.04516 -0.04413 1.53712 D31 -0.42167 -0.00212 0.00000 -0.03681 -0.03680 -0.45847 D32 1.60773 0.00027 0.00000 -0.02215 -0.02240 1.58533 D33 -0.44173 -0.00275 0.00000 -0.03009 -0.02996 -0.47169 D34 -2.44465 0.00197 0.00000 -0.02174 -0.02263 -2.46729 D35 -0.00468 -0.00016 0.00000 -0.01270 -0.01308 -0.01776 D36 1.88273 -0.00929 0.00000 -0.03946 -0.03970 1.84304 D37 -2.04135 0.00740 0.00000 0.01668 0.01671 -2.02464 D38 -1.89272 0.00914 0.00000 0.03863 0.03890 -1.85382 D39 -0.00531 0.00002 0.00000 0.01187 0.01228 0.00698 D40 2.35380 0.01670 0.00000 0.06801 0.06869 2.42249 D41 2.03640 -0.00757 0.00000 -0.05230 -0.05308 1.98332 D42 -2.35937 -0.01670 0.00000 -0.07906 -0.07970 -2.43907 D43 -0.00027 -0.00001 0.00000 -0.02291 -0.02329 -0.02356 Item Value Threshold Converged? Maximum Force 0.033118 0.000450 NO RMS Force 0.008966 0.000300 NO Maximum Displacement 0.213475 0.001800 NO RMS Displacement 0.064020 0.001200 NO Predicted change in Energy=-2.268726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582104 0.745917 -0.041264 2 6 0 -1.196095 0.584279 -0.048092 3 6 0 -2.785591 3.232307 0.142510 4 6 0 -3.293587 1.931882 0.048446 5 1 0 -3.187705 -0.152589 -0.232817 6 1 0 -4.382955 1.836947 -0.072492 7 6 0 -0.362371 2.291479 -1.441541 8 1 0 0.616695 2.338191 -0.954349 9 1 0 -0.353836 1.747983 -2.385068 10 6 0 -1.112754 3.458652 -1.294251 11 1 0 -0.595549 4.235145 -0.719832 12 1 0 -1.685294 3.854492 -2.133302 13 1 0 -3.514761 3.982167 -0.190083 14 1 0 -0.889130 -0.361016 -0.511147 15 1 0 -2.195339 3.556432 0.997526 16 1 0 -0.572655 0.888283 0.788841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395419 0.000000 3 C 2.501463 3.094330 0.000000 4 C 1.385918 2.494960 1.399290 0.000000 5 H 1.100344 2.131574 3.429298 2.106024 0.000000 6 H 2.105799 3.424303 2.131860 1.100164 2.326495 7 C 3.045776 2.356125 3.044072 3.307779 3.926448 8 H 3.688004 2.680245 3.684847 4.057214 4.604134 9 H 3.385665 2.743185 3.808583 3.820726 4.034250 10 C 3.329850 3.133988 2.216732 2.981593 4.298038 11 H 4.072047 3.760414 2.558438 3.629694 5.119440 12 H 3.852808 3.909183 2.603285 3.323110 4.682497 13 H 3.371248 4.116068 1.097541 2.075929 4.147891 14 H 2.076596 1.096462 4.115313 3.369264 2.324727 15 H 3.021203 3.305374 1.088351 2.178547 4.031795 16 H 2.178813 1.086992 3.287747 3.006786 2.994276 6 7 8 9 10 6 H 0.000000 7 C 4.271533 0.000000 8 H 5.101511 1.094581 0.000000 9 H 4.646475 1.088901 1.826809 0.000000 10 C 3.849265 1.395372 2.088530 2.166155 0.000000 11 H 4.529332 2.086402 2.263397 3.002901 1.095627 12 H 3.949026 2.161405 2.998041 2.504705 1.090182 13 H 2.317230 3.789742 4.511728 4.449830 2.694976 14 H 4.150937 2.859866 3.122444 2.871584 3.905525 15 H 2.981146 3.302867 3.633382 4.254829 2.536493 16 H 4.019981 2.643441 2.560371 3.295552 3.352280 11 12 13 14 15 11 H 0.000000 12 H 1.824921 0.000000 13 H 2.977656 2.671957 0.000000 14 H 4.610253 4.586477 5.085298 0.000000 15 H 2.443215 3.186075 1.825525 4.396439 0.000000 16 H 3.671254 4.309905 4.380229 1.830538 3.129805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468519 0.538582 0.199878 2 6 0 -0.634012 1.509723 -0.354810 3 6 0 -0.219098 -1.556663 -0.353488 4 6 0 -1.284387 -0.835046 0.196459 5 1 0 -2.317675 0.897846 0.800394 6 1 0 -2.014351 -1.408750 0.786694 7 6 0 1.561132 0.851490 0.192362 8 1 0 2.023446 1.350564 -0.665133 9 1 0 1.671951 1.399305 1.126879 10 6 0 1.682147 -0.538206 0.158287 11 1 0 2.227219 -0.902990 -0.719340 12 1 0 1.911977 -1.093179 1.068057 13 1 0 -0.113647 -2.547050 0.107610 14 1 0 -0.777914 2.494676 0.104961 15 1 0 -0.019071 -1.557144 -1.423300 16 1 0 -0.415510 1.547448 -1.418946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2048173 3.2900077 2.0465042 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.1396266231 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998118 -0.004535 0.003856 -0.061028 Ang= -7.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.155787853428 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.018305200 0.008456575 0.002545466 2 6 -0.021652832 0.001884683 -0.003123213 3 6 -0.010831395 -0.017986824 -0.002693517 4 6 0.014816152 0.011365765 0.003067841 5 1 -0.001562290 -0.003593219 -0.008282945 6 1 -0.004542443 0.001166005 -0.008018181 7 6 -0.011727295 0.016506961 0.008068954 8 1 0.001941092 -0.013537066 0.010432888 9 1 -0.009896852 -0.012439940 0.001572996 10 6 0.011839015 -0.018027171 0.000674716 11 1 -0.008826443 0.005824192 0.011766487 12 1 -0.014550459 -0.003722835 0.001621472 13 1 0.002639796 0.009586415 -0.003558016 14 1 0.009873882 -0.001135019 -0.004699763 15 1 0.017156132 -0.001442688 -0.004535438 16 1 0.007018739 0.017094167 -0.004839747 ------------------------------------------------------------------- Cartesian Forces: Max 0.021652832 RMS 0.009954262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030885500 RMS 0.007152289 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10305 -0.00032 0.00272 0.00583 0.01227 Eigenvalues --- 0.01436 0.01710 0.01803 0.02307 0.02589 Eigenvalues --- 0.02749 0.03201 0.03516 0.03749 0.03822 Eigenvalues --- 0.04007 0.04759 0.04844 0.05269 0.05346 Eigenvalues --- 0.06085 0.06967 0.07096 0.09872 0.10456 Eigenvalues --- 0.11497 0.12267 0.12765 0.29765 0.30448 Eigenvalues --- 0.30686 0.38587 0.38690 0.38713 0.38744 Eigenvalues --- 0.40592 0.41256 0.42086 0.42975 0.43102 Eigenvalues --- 0.43433 0.72695 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D6 D24 1 0.67038 0.52867 0.17360 -0.15476 0.15401 D40 D3 D42 R14 A14 1 0.13994 -0.13683 -0.12934 -0.12789 -0.09206 RFO step: Lambda0=9.396226058D-04 Lambda=-4.13797901D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.09594401 RMS(Int)= 0.00413874 Iteration 2 RMS(Cart)= 0.00512686 RMS(Int)= 0.00136051 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00136050 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 -0.01615 0.00000 -0.04005 -0.04072 2.59624 R2 2.61901 -0.00071 0.00000 0.01638 0.01652 2.63553 R3 2.07935 0.00524 0.00000 0.00762 0.00762 2.08697 R4 4.45243 -0.03089 0.00000 -0.21167 -0.21186 4.24057 R5 2.07201 0.00573 0.00000 0.00652 0.00652 2.07854 R6 2.05412 0.00508 0.00000 0.00620 0.00620 2.06032 R7 2.64428 -0.01585 0.00000 -0.04011 -0.03927 2.60501 R8 4.18902 -0.02517 0.00000 -0.05148 -0.05134 4.13768 R9 2.07405 0.00587 0.00000 0.00704 0.00704 2.08109 R10 2.05669 0.00531 0.00000 0.00760 0.00760 2.06429 R11 2.07901 0.00528 0.00000 0.00720 0.00720 2.08621 R12 2.06846 0.00580 0.00000 0.00728 0.00728 2.07574 R13 2.05772 0.00477 0.00000 0.00547 0.00547 2.06319 R14 2.63687 -0.01471 0.00000 -0.03934 -0.03958 2.59729 R15 2.07044 0.00613 0.00000 0.00769 0.00769 2.07813 R16 2.06015 0.00504 0.00000 0.00706 0.00706 2.06721 A1 2.22603 0.00007 0.00000 -0.01230 -0.01436 2.21167 A2 2.03893 -0.00153 0.00000 0.00927 0.01015 2.04908 A3 2.01250 0.00129 0.00000 0.00122 0.00216 2.01466 A4 1.84464 -0.00227 0.00000 -0.02489 -0.02740 1.81724 A5 1.96060 0.00493 0.00000 0.03103 0.03013 1.99073 A6 2.13355 0.00482 0.00000 0.03414 0.03118 2.16473 A7 1.85027 -0.00567 0.00000 -0.02693 -0.02508 1.82520 A8 1.62058 -0.00842 0.00000 -0.06634 -0.06481 1.55577 A9 1.98855 0.00074 0.00000 0.01169 0.00822 1.99677 A10 1.90211 -0.00288 0.00000 -0.03642 -0.03724 1.86487 A11 1.95345 0.00510 0.00000 0.03707 0.03535 1.98880 A12 2.12524 0.00464 0.00000 0.02512 0.02314 2.14838 A13 1.80821 -0.00524 0.00000 -0.01633 -0.01434 1.79387 A14 1.64036 -0.00742 0.00000 -0.05151 -0.05165 1.58871 A15 1.97676 0.00073 0.00000 0.00960 0.00749 1.98425 A16 2.23096 -0.00073 0.00000 -0.02033 -0.02068 2.21028 A17 2.01238 0.00162 0.00000 0.00539 0.00540 2.01778 A18 2.03427 -0.00105 0.00000 0.01382 0.01403 2.04830 A19 1.65509 -0.00965 0.00000 -0.07286 -0.07174 1.58335 A20 1.72498 -0.00795 0.00000 -0.04802 -0.04555 1.67943 A21 1.93196 0.00247 0.00000 0.00716 0.00392 1.93588 A22 1.98227 0.00012 0.00000 0.01173 0.00736 1.98963 A23 1.98050 0.00547 0.00000 0.02973 0.02887 2.00936 A24 2.10968 0.00384 0.00000 0.03029 0.02946 2.13914 A25 1.97015 0.00101 0.00000 0.00147 -0.00148 1.96868 A26 1.65971 -0.00846 0.00000 -0.04270 -0.04072 1.61898 A27 1.71085 -0.00706 0.00000 -0.05993 -0.05869 1.65215 A28 1.97610 0.00529 0.00000 0.03778 0.03654 2.01264 A29 2.10006 0.00411 0.00000 0.02235 0.02200 2.12206 A30 1.97588 0.00001 0.00000 0.00802 0.00462 1.98050 D1 -0.73773 -0.00110 0.00000 -0.08004 -0.07873 -0.81646 D2 -2.74767 0.00451 0.00000 -0.04896 -0.04731 -2.79498 D3 1.07368 -0.01123 0.00000 -0.16655 -0.16759 0.90609 D4 2.28296 -0.00271 0.00000 -0.09885 -0.09831 2.18466 D5 0.27302 0.00290 0.00000 -0.06777 -0.06688 0.20614 D6 -2.18881 -0.01284 0.00000 -0.18536 -0.18717 -2.37598 D7 0.00875 -0.00029 0.00000 -0.01657 -0.01708 -0.00833 D8 3.03217 -0.00201 0.00000 -0.02725 -0.02835 3.00382 D9 -3.01350 0.00146 0.00000 0.00150 0.00166 -3.01185 D10 0.00991 -0.00025 0.00000 -0.00918 -0.00961 0.00030 D11 2.67911 0.00380 0.00000 0.16011 0.15950 2.83862 D12 -1.60056 0.00059 0.00000 0.14890 0.14979 -1.45076 D13 0.63118 0.00156 0.00000 0.15926 0.15928 0.79046 D14 -1.51974 0.00561 0.00000 0.17053 0.16933 -1.35041 D15 0.48377 0.00239 0.00000 0.15932 0.15962 0.64339 D16 2.71551 0.00336 0.00000 0.16969 0.16911 2.88461 D17 0.50321 0.00239 0.00000 0.15489 0.15402 0.65724 D18 2.50673 -0.00082 0.00000 0.14368 0.14432 2.65104 D19 -1.54472 0.00015 0.00000 0.15404 0.15380 -1.39092 D20 0.75988 0.00105 0.00000 0.03241 0.03057 0.79045 D21 -2.26226 0.00262 0.00000 0.04373 0.04256 -2.21970 D22 2.74936 -0.00418 0.00000 0.01159 0.00975 2.75911 D23 -0.27278 -0.00260 0.00000 0.02290 0.02174 -0.25104 D24 -1.11505 0.01030 0.00000 0.11303 0.11318 -1.00187 D25 2.14599 0.01188 0.00000 0.12435 0.12517 2.27116 D26 -0.60674 -0.00143 0.00000 0.05606 0.05452 -0.55221 D27 -2.66376 -0.00332 0.00000 0.03519 0.03479 -2.62897 D28 1.62383 -0.00054 0.00000 0.04500 0.04365 1.66748 D29 -2.68904 -0.00321 0.00000 0.03896 0.03824 -2.65080 D30 1.53712 -0.00509 0.00000 0.01808 0.01850 1.55563 D31 -0.45847 -0.00231 0.00000 0.02789 0.02736 -0.43111 D32 1.58533 -0.00075 0.00000 0.04746 0.04709 1.63242 D33 -0.47169 -0.00264 0.00000 0.02658 0.02736 -0.44434 D34 -2.46729 0.00014 0.00000 0.03640 0.03621 -2.43108 D35 -0.01776 -0.00013 0.00000 -0.12206 -0.12300 -0.14076 D36 1.84304 -0.00693 0.00000 -0.15217 -0.15348 1.68956 D37 -2.02464 0.00568 0.00000 -0.05746 -0.05723 -2.08186 D38 -1.85382 0.00734 0.00000 -0.05348 -0.05309 -1.90691 D39 0.00698 0.00054 0.00000 -0.08359 -0.08357 -0.07660 D40 2.42249 0.01315 0.00000 0.01111 0.01268 2.43517 D41 1.98332 -0.00619 0.00000 -0.16023 -0.16152 1.82180 D42 -2.43907 -0.01298 0.00000 -0.19034 -0.19200 -2.63107 D43 -0.02356 -0.00038 0.00000 -0.09563 -0.09574 -0.11930 Item Value Threshold Converged? Maximum Force 0.030886 0.000450 NO RMS Force 0.007152 0.000300 NO Maximum Displacement 0.390976 0.001800 NO RMS Displacement 0.097362 0.001200 NO Predicted change in Energy=-2.405474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540210 0.768668 -0.077143 2 6 0 -1.171744 0.657250 -0.028033 3 6 0 -2.789305 3.223608 0.149292 4 6 0 -3.284290 1.945740 -0.000157 5 1 0 -3.115692 -0.140856 -0.324610 6 1 0 -4.365896 1.840113 -0.194403 7 6 0 -0.442614 2.238343 -1.443698 8 1 0 0.561684 2.190854 -1.001336 9 1 0 -0.555877 1.644544 -2.352865 10 6 0 -1.112597 3.421822 -1.244825 11 1 0 -0.597138 4.152095 -0.604247 12 1 0 -1.709818 3.882292 -2.037260 13 1 0 -3.480091 4.012736 -0.186682 14 1 0 -0.783415 -0.285048 -0.441657 15 1 0 -2.154411 3.523212 0.986208 16 1 0 -0.551616 1.095178 0.754501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373873 0.000000 3 C 2.477913 3.038774 0.000000 4 C 1.394662 2.474639 1.378511 0.000000 5 H 1.104379 2.122231 3.413317 2.118391 0.000000 6 H 2.120111 3.410198 2.125518 1.103974 2.346103 7 C 2.902986 2.244013 3.002553 3.200711 3.749438 8 H 3.535321 2.510784 3.690482 3.981704 4.406578 9 H 3.143827 2.599786 3.707079 3.615273 3.722112 10 C 3.231220 3.021083 2.189567 2.905902 4.189494 11 H 3.937124 3.588334 2.497100 3.528982 4.985052 12 H 3.771772 3.837632 2.525899 3.221643 4.592970 13 H 3.379253 4.075895 1.101266 2.084610 4.171826 14 H 2.080750 1.099914 4.084543 3.380196 2.339660 15 H 2.977762 3.195005 1.092374 2.176685 4.008453 16 H 2.180079 1.090275 3.147021 2.959809 3.044133 6 7 8 9 10 6 H 0.000000 7 C 4.136601 0.000000 8 H 5.005518 1.098433 0.000000 9 H 4.383315 1.091793 1.836853 0.000000 10 C 3.766848 1.374427 2.092316 2.167120 0.000000 11 H 4.440357 2.095472 2.312361 3.057316 1.099698 12 H 3.823790 2.158863 3.015597 2.537460 1.093919 13 H 2.346274 3.735616 4.507645 4.341856 2.659676 14 H 4.172723 2.736373 2.872739 2.725402 3.807142 15 H 3.019492 3.238144 3.619763 4.151399 2.464379 16 H 4.000509 2.480078 2.350087 3.155558 3.118538 11 12 13 14 15 11 H 0.000000 12 H 1.834224 0.000000 13 H 2.916368 2.564278 0.000000 14 H 4.444027 4.557510 5.080160 0.000000 15 H 2.313037 3.077005 1.836500 4.292001 0.000000 16 H 3.345596 4.111370 4.239567 1.841073 2.918559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386918 0.616435 0.191786 2 6 0 -0.511683 1.491238 -0.405047 3 6 0 -0.297316 -1.539627 -0.359771 4 6 0 -1.288184 -0.774493 0.217326 5 1 0 -2.185574 1.046833 0.821515 6 1 0 -2.018255 -1.292928 0.863067 7 6 0 1.510927 0.777327 0.254479 8 1 0 1.990849 1.349559 -0.550990 9 1 0 1.507344 1.287035 1.219982 10 6 0 1.610722 -0.588636 0.139438 11 1 0 2.092053 -0.949079 -0.781290 12 1 0 1.802140 -1.224382 1.008831 13 1 0 -0.192553 -2.542814 0.082301 14 1 0 -0.578841 2.521487 -0.025722 15 1 0 -0.059479 -1.502533 -1.425294 16 1 0 -0.182979 1.413365 -1.441670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2561804 3.5207660 2.1668064 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6308616305 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.001658 0.005604 0.023143 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.133431723354 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003678081 0.006502136 0.002429767 2 6 -0.002132239 -0.004154495 -0.000719572 3 6 -0.007433322 -0.000458068 0.001613515 4 6 0.005349328 -0.004079109 0.001866419 5 1 -0.000403848 -0.000991899 -0.006030477 6 1 -0.001252325 0.000735249 -0.006959865 7 6 0.003611566 0.001638623 0.002208656 8 1 0.000859814 -0.009991102 0.006393882 9 1 -0.007479090 -0.006382439 0.001304621 10 6 0.003697070 0.001942795 -0.000733256 11 1 -0.005808967 0.003477503 0.006429906 12 1 -0.011103937 -0.003899704 0.002214964 13 1 0.002892214 0.006251612 -0.000489138 14 1 0.007751571 0.000291140 -0.001633332 15 1 0.012536212 -0.002453518 -0.004607884 16 1 0.002594033 0.011571277 -0.003288205 ------------------------------------------------------------------- Cartesian Forces: Max 0.012536212 RMS 0.005070891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015907562 RMS 0.004045285 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10261 -0.00289 0.00249 0.00582 0.01355 Eigenvalues --- 0.01435 0.01701 0.01806 0.02302 0.02627 Eigenvalues --- 0.02732 0.03180 0.03504 0.03663 0.03770 Eigenvalues --- 0.03992 0.04627 0.04854 0.05199 0.05290 Eigenvalues --- 0.06113 0.06941 0.07125 0.09591 0.10299 Eigenvalues --- 0.11471 0.12249 0.12725 0.29643 0.30407 Eigenvalues --- 0.31417 0.38587 0.38689 0.38712 0.38744 Eigenvalues --- 0.40590 0.41255 0.42084 0.43012 0.43090 Eigenvalues --- 0.43457 0.72531 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D6 1 -0.67126 -0.53439 -0.17540 -0.15735 0.15160 D40 D3 D42 R14 A14 1 -0.14557 0.13461 0.12839 0.12574 0.08843 RFO step: Lambda0=3.521244423D-04 Lambda=-2.17761190D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.11789657 RMS(Int)= 0.01677217 Iteration 2 RMS(Cart)= 0.01839961 RMS(Int)= 0.00217615 Iteration 3 RMS(Cart)= 0.00024537 RMS(Int)= 0.00216438 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00216438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59624 0.00321 0.00000 0.03999 0.03910 2.63534 R2 2.63553 -0.00220 0.00000 -0.00071 -0.00101 2.63452 R3 2.08697 0.00238 0.00000 0.00045 0.00045 2.08743 R4 4.24057 -0.01591 0.00000 -0.11909 -0.12013 4.12044 R5 2.07854 0.00310 0.00000 -0.00042 -0.00042 2.07812 R6 2.06032 0.00376 0.00000 0.01003 0.01003 2.07035 R7 2.60501 0.00098 0.00000 0.03316 0.03369 2.63869 R8 4.13768 -0.01364 0.00000 -0.15629 -0.15499 3.98269 R9 2.08109 0.00281 0.00000 0.00048 0.00048 2.08157 R10 2.06429 0.00308 0.00000 0.00832 0.00832 2.07261 R11 2.08621 0.00238 0.00000 0.00136 0.00136 2.08757 R12 2.07574 0.00379 0.00000 0.00432 0.00432 2.08006 R13 2.06319 0.00316 0.00000 0.00546 0.00546 2.06865 R14 2.59729 0.00396 0.00000 0.05549 0.05581 2.65310 R15 2.07813 0.00333 0.00000 0.00475 0.00475 2.08288 R16 2.06721 0.00282 0.00000 0.00471 0.00471 2.07192 A1 2.21167 -0.00035 0.00000 -0.04350 -0.04891 2.16276 A2 2.04908 -0.00049 0.00000 0.01286 0.01561 2.06470 A3 2.01466 0.00070 0.00000 0.03039 0.03282 2.04748 A4 1.81724 -0.00168 0.00000 -0.06974 -0.07766 1.73957 A5 1.99073 0.00375 0.00000 0.05062 0.04919 2.03992 A6 2.16473 0.00146 0.00000 -0.01216 -0.01539 2.14934 A7 1.82520 -0.00406 0.00000 -0.03409 -0.02823 1.79696 A8 1.55577 -0.00413 0.00000 -0.01780 -0.01750 1.53827 A9 1.99677 -0.00013 0.00000 0.02574 0.02360 2.02037 A10 1.86487 -0.00189 0.00000 -0.03864 -0.04192 1.82296 A11 1.98880 0.00323 0.00000 0.03960 0.03844 2.02724 A12 2.14838 0.00254 0.00000 -0.00243 -0.00477 2.14361 A13 1.79387 -0.00321 0.00000 -0.02978 -0.02680 1.76707 A14 1.58871 -0.00527 0.00000 -0.03874 -0.03908 1.54963 A15 1.98425 0.00021 0.00000 0.02581 0.02377 2.00802 A16 2.21028 -0.00012 0.00000 -0.03550 -0.03926 2.17102 A17 2.01778 0.00055 0.00000 0.02561 0.02734 2.04511 A18 2.04830 -0.00058 0.00000 0.00934 0.01118 2.05948 A19 1.58335 -0.00588 0.00000 -0.05152 -0.04782 1.53553 A20 1.67943 -0.00417 0.00000 -0.01637 -0.01351 1.66593 A21 1.93588 0.00075 0.00000 -0.03408 -0.04167 1.89421 A22 1.98963 -0.00046 0.00000 0.03407 0.03182 2.02145 A23 2.00936 0.00369 0.00000 0.02900 0.02715 2.03652 A24 2.13914 0.00165 0.00000 -0.00372 -0.00470 2.13444 A25 1.96868 0.00095 0.00000 0.00298 -0.00240 1.96628 A26 1.61898 -0.00493 0.00000 0.00247 0.00436 1.62335 A27 1.65215 -0.00547 0.00000 -0.08913 -0.08669 1.56546 A28 2.01264 0.00255 0.00000 0.01193 0.01167 2.02431 A29 2.12206 0.00297 0.00000 0.01021 0.00871 2.13078 A30 1.98050 -0.00024 0.00000 0.03130 0.02954 2.01004 D1 -0.81646 -0.00139 0.00000 -0.13778 -0.13476 -0.95122 D2 -2.79498 0.00269 0.00000 -0.07933 -0.07544 -2.87042 D3 0.90609 -0.00727 0.00000 -0.21485 -0.21457 0.69152 D4 2.18466 -0.00257 0.00000 -0.13718 -0.13588 2.04877 D5 0.20614 0.00150 0.00000 -0.07874 -0.07657 0.12958 D6 -2.37598 -0.00845 0.00000 -0.21425 -0.21569 -2.59167 D7 -0.00833 -0.00004 0.00000 -0.01260 -0.01239 -0.02073 D8 3.00382 -0.00147 0.00000 -0.01657 -0.01789 2.98593 D9 -3.01185 0.00120 0.00000 -0.01210 -0.01016 -3.02201 D10 0.00030 -0.00023 0.00000 -0.01607 -0.01566 -0.01536 D11 2.83862 0.00252 0.00000 0.22468 0.22480 3.06341 D12 -1.45076 0.00105 0.00000 0.25153 0.25120 -1.19957 D13 0.79046 0.00090 0.00000 0.22276 0.22181 1.01226 D14 -1.35041 0.00420 0.00000 0.23546 0.23641 -1.11401 D15 0.64339 0.00274 0.00000 0.26232 0.26281 0.90620 D16 2.88461 0.00258 0.00000 0.23354 0.23342 3.11803 D17 0.65724 0.00248 0.00000 0.25364 0.25369 0.91093 D18 2.65104 0.00102 0.00000 0.28049 0.28009 2.93114 D19 -1.39092 0.00086 0.00000 0.25172 0.25070 -1.14022 D20 0.79045 0.00101 0.00000 0.11050 0.10826 0.89871 D21 -2.21970 0.00238 0.00000 0.11355 0.11278 -2.10692 D22 2.75911 -0.00236 0.00000 0.07135 0.06888 2.82800 D23 -0.25104 -0.00099 0.00000 0.07440 0.07341 -0.17763 D24 -1.00187 0.00797 0.00000 0.18958 0.18916 -0.81271 D25 2.27116 0.00935 0.00000 0.19263 0.19369 2.46485 D26 -0.55221 -0.00174 0.00000 -0.00509 -0.00591 -0.55812 D27 -2.62897 -0.00238 0.00000 -0.02060 -0.02054 -2.64950 D28 1.66748 -0.00111 0.00000 -0.04448 -0.04418 1.62330 D29 -2.65080 -0.00303 0.00000 -0.01863 -0.01947 -2.67027 D30 1.55563 -0.00366 0.00000 -0.03414 -0.03409 1.52153 D31 -0.43111 -0.00239 0.00000 -0.05802 -0.05773 -0.48885 D32 1.63242 -0.00148 0.00000 -0.03163 -0.03214 1.60028 D33 -0.44434 -0.00212 0.00000 -0.04713 -0.04676 -0.49110 D34 -2.43108 -0.00085 0.00000 -0.07102 -0.07041 -2.50148 D35 -0.14076 -0.00005 0.00000 -0.12964 -0.12931 -0.27007 D36 1.68956 -0.00417 0.00000 -0.11810 -0.11877 1.57079 D37 -2.08186 0.00456 0.00000 -0.01779 -0.01675 -2.09862 D38 -1.90691 0.00484 0.00000 -0.06266 -0.06114 -1.96805 D39 -0.07660 0.00073 0.00000 -0.05112 -0.05059 -0.12719 D40 2.43517 0.00946 0.00000 0.04918 0.05142 2.48659 D41 1.82180 -0.00400 0.00000 -0.18345 -0.18440 1.63741 D42 -2.63107 -0.00811 0.00000 -0.17191 -0.17385 -2.80491 D43 -0.11930 0.00062 0.00000 -0.07160 -0.07183 -0.19114 Item Value Threshold Converged? Maximum Force 0.015908 0.000450 NO RMS Force 0.004045 0.000300 NO Maximum Displacement 0.468838 0.001800 NO RMS Displacement 0.130522 0.001200 NO Predicted change in Energy=-1.837322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521805 0.773148 -0.140900 2 6 0 -1.140162 0.728481 0.043146 3 6 0 -2.748174 3.211896 0.165154 4 6 0 -3.275343 1.945144 -0.094055 5 1 0 -3.036375 -0.147465 -0.469340 6 1 0 -4.333725 1.877187 -0.403178 7 6 0 -0.522548 2.174942 -1.467033 8 1 0 0.510008 2.052660 -1.105838 9 1 0 -0.803976 1.556076 -2.325013 10 6 0 -1.145954 3.402187 -1.190740 11 1 0 -0.591310 4.087427 -0.529158 12 1 0 -1.818083 3.888405 -1.907647 13 1 0 -3.377548 4.068256 -0.124477 14 1 0 -0.626145 -0.191330 -0.271593 15 1 0 -2.046765 3.407431 0.985342 16 1 0 -0.615125 1.336107 0.788414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394563 0.000000 3 C 2.468279 2.961070 0.000000 4 C 1.394127 2.461319 1.396336 0.000000 5 H 1.104619 2.150709 3.430882 2.139383 0.000000 6 H 2.137930 3.423094 2.149051 1.104693 2.405558 7 C 2.778612 2.180444 2.948342 3.084762 3.564869 8 H 3.429307 2.407628 3.684427 3.919713 4.221672 9 H 2.886913 2.531029 3.566872 3.352044 3.365885 10 C 3.147535 2.944692 2.107550 2.803567 4.085846 11 H 3.855127 3.451273 2.429133 3.461607 4.890423 12 H 3.649856 3.774955 2.370494 3.031334 4.454348 13 H 3.404453 4.023442 1.101522 2.125788 4.243540 14 H 2.130921 1.099694 4.034315 3.407975 2.418726 15 H 2.904055 2.981013 1.096776 2.193806 3.966449 16 H 2.194533 1.095581 2.908081 2.868177 3.105702 6 7 8 9 10 6 H 0.000000 7 C 3.968062 0.000000 8 H 4.897579 1.100721 0.000000 9 H 4.031835 1.094680 1.859983 0.000000 10 C 3.620465 1.403960 2.137906 2.193547 0.000000 11 H 4.348184 2.131182 2.384479 3.110958 1.102214 12 H 3.554840 2.192831 3.071297 2.577279 1.096413 13 H 2.406810 3.679419 4.487627 4.216240 2.561363 14 H 4.247614 2.653121 2.649962 2.702145 3.745450 15 H 3.082178 3.139493 3.570088 3.991302 2.355169 16 H 3.942163 2.408164 2.316799 3.126895 2.909899 11 12 13 14 15 11 H 0.000000 12 H 1.856021 0.000000 13 H 2.815539 2.375705 0.000000 14 H 4.286644 4.554298 5.073060 0.000000 15 H 2.207817 2.941601 1.854554 4.068062 0.000000 16 H 3.050627 3.902573 3.991114 1.859247 2.525621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389216 0.527226 0.213729 2 6 0 -0.576814 1.407277 -0.500637 3 6 0 -0.163448 -1.523301 -0.406944 4 6 0 -1.186068 -0.851052 0.265428 5 1 0 -2.160622 0.951222 0.881069 6 1 0 -1.800526 -1.425096 0.981851 7 6 0 1.363220 0.883998 0.345994 8 1 0 1.821141 1.580765 -0.372624 9 1 0 1.156285 1.292336 1.340359 10 6 0 1.590101 -0.484476 0.129413 11 1 0 2.102310 -0.746179 -0.810814 12 1 0 1.746240 -1.186986 0.956590 13 1 0 0.069293 -2.537931 -0.046792 14 1 0 -0.670375 2.476361 -0.260573 15 1 0 0.077075 -1.338052 -1.460864 16 1 0 -0.167475 1.175531 -1.490098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2646247 3.7314133 2.3126846 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8303231987 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999304 -0.000842 0.008050 -0.036417 Ang= -4.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.118928958002 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.006913631 0.008011654 0.004436335 2 6 -0.012295017 0.007009128 -0.011915703 3 6 0.000690064 -0.010544767 -0.007802263 4 6 0.008397434 0.000903748 0.003644356 5 1 0.001086327 0.001054113 -0.002168085 6 1 0.001386904 0.000677413 -0.002796157 7 6 -0.009039317 0.011258475 0.013987429 8 1 -0.000200331 -0.003676426 -0.000011228 9 1 -0.002744022 0.000184851 0.000855398 10 6 0.003998333 -0.017183506 0.000769362 11 1 -0.001718330 0.002174875 -0.000571091 12 1 -0.001758485 -0.003039383 -0.001268576 13 1 0.001493972 0.002126100 0.002361127 14 1 0.002918687 0.001332037 0.001010326 15 1 0.002458051 -0.003270900 -0.000156042 16 1 -0.001587899 0.002982588 -0.000375189 ------------------------------------------------------------------- Cartesian Forces: Max 0.017183506 RMS 0.005700919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020458680 RMS 0.003836682 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10185 -0.00051 0.00254 0.00580 0.01318 Eigenvalues --- 0.01445 0.01707 0.01806 0.02292 0.02585 Eigenvalues --- 0.02731 0.03146 0.03510 0.03587 0.03873 Eigenvalues --- 0.03994 0.04530 0.04801 0.05042 0.05188 Eigenvalues --- 0.05979 0.06888 0.07066 0.09273 0.10063 Eigenvalues --- 0.11440 0.12232 0.12658 0.29486 0.30187 Eigenvalues --- 0.32042 0.38587 0.38690 0.38710 0.38743 Eigenvalues --- 0.40589 0.41255 0.42083 0.43032 0.43073 Eigenvalues --- 0.43517 0.72392 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D40 1 -0.67960 -0.53615 -0.16984 -0.15251 -0.14826 D6 R14 D3 D42 D37 1 0.14313 0.13022 0.12590 0.12235 -0.09620 RFO step: Lambda0=5.325881910D-04 Lambda=-1.20837460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.11926692 RMS(Int)= 0.01800513 Iteration 2 RMS(Cart)= 0.01905712 RMS(Int)= 0.00247565 Iteration 3 RMS(Cart)= 0.00027473 RMS(Int)= 0.00246199 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00246199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63534 -0.01433 0.00000 -0.05024 -0.05065 2.58469 R2 2.63452 -0.01207 0.00000 -0.00926 -0.01039 2.62413 R3 2.08743 -0.00074 0.00000 -0.00353 -0.00353 2.08390 R4 4.12044 -0.01435 0.00000 -0.18258 -0.18204 3.93840 R5 2.07812 -0.00004 0.00000 0.00190 0.00190 2.08002 R6 2.07035 0.00064 0.00000 0.01014 0.01014 2.08049 R7 2.63869 -0.01244 0.00000 -0.04673 -0.04748 2.59121 R8 3.98269 -0.00883 0.00000 0.07996 0.08018 4.06288 R9 2.08157 0.00018 0.00000 0.00197 0.00197 2.08355 R10 2.07261 0.00087 0.00000 0.00737 0.00737 2.07997 R11 2.08757 -0.00059 0.00000 -0.00276 -0.00276 2.08481 R12 2.08006 0.00022 0.00000 0.00518 0.00518 2.08524 R13 2.06865 -0.00007 0.00000 0.00806 0.00806 2.07670 R14 2.65310 -0.02046 0.00000 -0.07150 -0.07037 2.58273 R15 2.08288 0.00014 0.00000 0.00380 0.00380 2.08668 R16 2.07192 0.00056 0.00000 0.00807 0.00807 2.07999 A1 2.16276 -0.00041 0.00000 -0.05668 -0.06108 2.10168 A2 2.06470 -0.00027 0.00000 0.03091 0.03286 2.09756 A3 2.04748 0.00057 0.00000 0.02585 0.02789 2.07537 A4 1.73957 0.00077 0.00000 -0.04826 -0.05812 1.68145 A5 2.03992 0.00085 0.00000 0.03468 0.03400 2.07392 A6 2.14934 -0.00032 0.00000 -0.01111 -0.00923 2.14011 A7 1.79696 -0.00177 0.00000 -0.03793 -0.03174 1.76522 A8 1.53827 -0.00047 0.00000 0.06565 0.06796 1.60623 A9 2.02037 -0.00001 0.00000 -0.01652 -0.01662 2.00375 A10 1.82296 -0.00033 0.00000 -0.06425 -0.06701 1.75595 A11 2.02724 0.00076 0.00000 0.02670 0.02697 2.05421 A12 2.14361 -0.00040 0.00000 -0.00701 -0.00694 2.13668 A13 1.76707 -0.00064 0.00000 0.01565 0.02050 1.78756 A14 1.54963 0.00003 0.00000 0.02094 0.01832 1.56794 A15 2.00802 0.00005 0.00000 -0.00601 -0.00638 2.00165 A16 2.17102 -0.00120 0.00000 -0.05401 -0.05835 2.11266 A17 2.04511 0.00088 0.00000 0.02295 0.02453 2.06964 A18 2.05948 0.00021 0.00000 0.03025 0.03273 2.09221 A19 1.53553 -0.00105 0.00000 0.01744 0.02189 1.55742 A20 1.66593 -0.00113 0.00000 -0.00634 -0.00585 1.66008 A21 1.89421 0.00052 0.00000 -0.02862 -0.03473 1.85948 A22 2.02145 -0.00023 0.00000 -0.01668 -0.01709 2.00436 A23 2.03652 0.00094 0.00000 0.03695 0.03685 2.07337 A24 2.13444 0.00000 0.00000 -0.01144 -0.01058 2.12386 A25 1.96628 -0.00088 0.00000 -0.04343 -0.04924 1.91704 A26 1.62335 -0.00066 0.00000 0.03819 0.03925 1.66260 A27 1.56546 0.00067 0.00000 -0.01019 -0.00703 1.55843 A28 2.02431 0.00061 0.00000 0.02382 0.02496 2.04926 A29 2.13078 -0.00026 0.00000 -0.00954 -0.00991 2.12087 A30 2.01004 0.00010 0.00000 -0.00518 -0.00553 2.00450 D1 -0.95122 -0.00085 0.00000 -0.16099 -0.15678 -1.10800 D2 -2.87042 0.00046 0.00000 -0.09993 -0.09533 -2.96575 D3 0.69152 -0.00098 0.00000 -0.11590 -0.11504 0.57648 D4 2.04877 -0.00167 0.00000 -0.15782 -0.15706 1.89171 D5 0.12958 -0.00036 0.00000 -0.09676 -0.09562 0.03396 D6 -2.59167 -0.00179 0.00000 -0.11273 -0.11533 -2.70700 D7 -0.02073 0.00004 0.00000 -0.01222 -0.01486 -0.03559 D8 2.98593 -0.00094 0.00000 -0.01661 -0.02119 2.96474 D9 -3.02201 0.00092 0.00000 -0.01582 -0.01508 -3.03708 D10 -0.01536 -0.00007 0.00000 -0.02021 -0.02140 -0.03676 D11 3.06341 0.00164 0.00000 0.26629 0.26633 -2.95345 D12 -1.19957 0.00131 0.00000 0.25104 0.25105 -0.94852 D13 1.01226 0.00095 0.00000 0.22459 0.22476 1.23702 D14 -1.11401 0.00225 0.00000 0.27326 0.27391 -0.84010 D15 0.90620 0.00191 0.00000 0.25801 0.25863 1.16483 D16 3.11803 0.00156 0.00000 0.23156 0.23235 -2.93281 D17 0.91093 0.00200 0.00000 0.26914 0.26965 1.18058 D18 2.93114 0.00166 0.00000 0.25389 0.25437 -3.09768 D19 -1.14022 0.00130 0.00000 0.22744 0.22809 -0.91213 D20 0.89871 0.00076 0.00000 0.09660 0.09029 0.98900 D21 -2.10692 0.00171 0.00000 0.10161 0.09740 -2.00952 D22 2.82800 0.00014 0.00000 0.08782 0.08452 2.91252 D23 -0.17763 0.00109 0.00000 0.09283 0.09163 -0.08600 D24 -0.81271 0.00109 0.00000 0.11728 0.11513 -0.69758 D25 2.46485 0.00204 0.00000 0.12229 0.12223 2.58708 D26 -0.55812 -0.00146 0.00000 -0.03088 -0.03145 -0.58958 D27 -2.64950 -0.00155 0.00000 -0.06416 -0.06329 -2.71280 D28 1.62330 -0.00167 0.00000 -0.05913 -0.05815 1.56515 D29 -2.67027 -0.00190 0.00000 -0.04203 -0.04337 -2.71364 D30 1.52153 -0.00199 0.00000 -0.07532 -0.07521 1.44633 D31 -0.48885 -0.00211 0.00000 -0.07028 -0.07007 -0.55891 D32 1.60028 -0.00192 0.00000 -0.04140 -0.04273 1.55755 D33 -0.49110 -0.00200 0.00000 -0.07468 -0.07457 -0.56567 D34 -2.50148 -0.00213 0.00000 -0.06965 -0.06943 -2.57091 D35 -0.27007 0.00098 0.00000 -0.10178 -0.09809 -0.36816 D36 1.57079 -0.00004 0.00000 -0.06752 -0.06670 1.50409 D37 -2.09862 0.00093 0.00000 -0.04967 -0.04763 -2.14625 D38 -1.96805 0.00157 0.00000 -0.12165 -0.11875 -2.08680 D39 -0.12719 0.00054 0.00000 -0.08739 -0.08737 -0.21456 D40 2.48659 0.00151 0.00000 -0.06954 -0.06829 2.41829 D41 1.63741 -0.00009 0.00000 -0.13924 -0.13779 1.49962 D42 -2.80491 -0.00112 0.00000 -0.10498 -0.10640 -2.91131 D43 -0.19114 -0.00015 0.00000 -0.08713 -0.08733 -0.27846 Item Value Threshold Converged? Maximum Force 0.020459 0.000450 NO RMS Force 0.003837 0.000300 NO Maximum Displacement 0.444593 0.001800 NO RMS Displacement 0.133360 0.001200 NO Predicted change in Energy=-9.268197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481568 0.804000 -0.211679 2 6 0 -1.149847 0.863438 0.094519 3 6 0 -2.736395 3.153141 0.223228 4 6 0 -3.265102 1.949578 -0.166804 5 1 0 -2.914689 -0.122276 -0.624577 6 1 0 -4.287511 1.906216 -0.579019 7 6 0 -0.608291 2.120836 -1.476848 8 1 0 0.453253 1.922153 -1.250401 9 1 0 -1.039244 1.485843 -2.263450 10 6 0 -1.124308 3.352356 -1.185286 11 1 0 -0.516832 4.020708 -0.550003 12 1 0 -1.809463 3.867310 -1.875861 13 1 0 -3.332229 4.060841 0.031624 14 1 0 -0.518769 -0.015126 -0.108960 15 1 0 -2.018325 3.241225 1.052747 16 1 0 -0.743710 1.560311 0.843854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367761 0.000000 3 C 2.402612 2.788627 0.000000 4 C 1.388629 2.392132 1.371211 0.000000 5 H 1.102754 2.145553 3.388056 2.150564 0.000000 6 H 2.147382 3.374311 2.145783 1.103232 2.449795 7 C 2.616080 2.084113 2.912857 2.967185 3.328271 8 H 3.307927 2.345127 3.723005 3.873126 3.989284 9 H 2.599033 2.441238 3.441478 3.092801 2.964666 10 C 3.046996 2.798797 2.149982 2.754649 3.948788 11 H 3.784423 3.283972 2.505397 3.462572 4.787441 12 H 3.550365 3.652497 2.403208 2.952534 4.324816 13 H 3.374883 3.871709 1.102565 2.121629 4.254810 14 H 2.129342 1.100699 3.881511 3.377241 2.453116 15 H 2.784499 2.706718 1.100675 2.170279 3.863939 16 H 2.169403 1.100947 2.625467 2.744154 3.114570 6 7 8 9 10 6 H 0.000000 7 C 3.793259 0.000000 8 H 4.788095 1.103463 0.000000 9 H 3.683104 1.098945 1.855851 0.000000 10 C 3.530543 1.366720 2.130356 2.157207 0.000000 11 H 4.323185 2.115873 2.415689 3.103926 1.104222 12 H 3.415905 2.156895 3.048724 2.532755 1.100685 13 H 2.434718 3.668643 4.532929 4.141951 2.618728 14 H 4.256281 2.538004 2.449646 2.676870 3.586794 15 H 3.097437 3.105208 3.626726 3.877774 2.412553 16 H 3.834416 2.391272 2.439171 3.122215 2.733805 11 12 13 14 15 11 H 0.000000 12 H 1.858043 0.000000 13 H 2.875128 2.448422 0.000000 14 H 4.059861 4.456583 4.954677 0.000000 15 H 2.330425 3.002057 1.854941 3.768561 0.000000 16 H 2.836875 3.722220 3.689553 1.854846 2.119847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137696 0.854750 0.240921 2 6 0 -0.182968 1.374074 -0.589480 3 6 0 -0.581678 -1.381761 -0.438350 4 6 0 -1.320357 -0.518939 0.329836 5 1 0 -1.677387 1.510921 0.943942 6 1 0 -1.974170 -0.914021 1.125801 7 6 0 1.454207 0.531187 0.386597 8 1 0 2.123303 1.166849 -0.218278 9 1 0 1.199380 0.938481 1.374957 10 6 0 1.411528 -0.810601 0.130269 11 1 0 1.888003 -1.165822 -0.800374 12 1 0 1.376887 -1.551014 0.943963 13 1 0 -0.606058 -2.452007 -0.174477 14 1 0 0.055946 2.446182 -0.518461 15 1 0 -0.337661 -1.173335 -1.491203 16 1 0 0.093539 0.901506 -1.544628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4592190 3.8870248 2.5105893 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7021986374 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991944 0.008338 -0.000017 0.126400 Ang= 14.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.116141046326 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.016807297 -0.009894165 0.000710564 2 6 0.021996002 -0.005726382 -0.000284842 3 6 0.001311940 0.017742349 0.001662175 4 6 -0.012302060 -0.005489988 -0.002021338 5 1 0.000500398 0.000577438 -0.001216900 6 1 0.000879018 0.000489575 -0.001626641 7 6 0.011825941 -0.018176069 -0.001116001 8 1 -0.000385926 -0.002320198 0.000750291 9 1 0.000068583 0.001325096 -0.001958241 10 6 -0.006835680 0.021754857 0.003138585 11 1 -0.003675995 0.001353530 0.000075048 12 1 -0.002874682 -0.002329873 0.002839667 13 1 0.002822167 0.001242066 0.001196694 14 1 0.001447811 -0.000171342 0.001666336 15 1 0.002296797 -0.000545193 -0.003289273 16 1 -0.000267017 0.000168301 -0.000526123 ------------------------------------------------------------------- Cartesian Forces: Max 0.021996002 RMS 0.007203690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025182790 RMS 0.004516584 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10126 -0.00318 0.00473 0.00578 0.01363 Eigenvalues --- 0.01439 0.01713 0.01803 0.02286 0.02547 Eigenvalues --- 0.02799 0.03162 0.03503 0.03596 0.03862 Eigenvalues --- 0.04010 0.04529 0.04776 0.05078 0.05207 Eigenvalues --- 0.05986 0.06857 0.07023 0.09074 0.09900 Eigenvalues --- 0.11408 0.12232 0.12592 0.29372 0.29929 Eigenvalues --- 0.33878 0.38586 0.38698 0.38708 0.38741 Eigenvalues --- 0.40586 0.41255 0.42084 0.43027 0.43090 Eigenvalues --- 0.43650 0.72496 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D40 D24 1 -0.67648 -0.54367 -0.16872 -0.15183 -0.15095 D6 R14 D3 D42 D37 1 0.14059 0.12510 0.12218 0.11988 -0.10195 RFO step: Lambda0=2.734702227D-04 Lambda=-7.80088315D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.07420741 RMS(Int)= 0.00984711 Iteration 2 RMS(Cart)= 0.00877922 RMS(Int)= 0.00085913 Iteration 3 RMS(Cart)= 0.00008498 RMS(Int)= 0.00085473 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00085473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58469 0.02212 0.00000 0.09997 0.10050 2.68519 R2 2.62413 0.01333 0.00000 0.01796 0.01871 2.64284 R3 2.08390 -0.00023 0.00000 -0.00791 -0.00791 2.07599 R4 3.93840 0.00199 0.00000 0.06129 0.06100 3.99941 R5 2.08002 0.00066 0.00000 -0.00594 -0.00594 2.07408 R6 2.08049 -0.00035 0.00000 0.00503 0.00503 2.08552 R7 2.59121 0.01769 0.00000 0.06654 0.06678 2.65799 R8 4.06288 -0.00377 0.00000 0.01067 0.01038 4.07325 R9 2.08355 -0.00071 0.00000 -0.01158 -0.01158 2.07197 R10 2.07997 -0.00102 0.00000 -0.00038 -0.00038 2.07959 R11 2.08481 -0.00023 0.00000 -0.00512 -0.00512 2.07969 R12 2.08524 0.00020 0.00000 -0.00635 -0.00635 2.07889 R13 2.07670 0.00061 0.00000 0.00677 0.00677 2.08347 R14 2.58273 0.02518 0.00000 0.08226 0.08163 2.66435 R15 2.08668 -0.00116 0.00000 -0.01305 -0.01305 2.07363 R16 2.07999 -0.00108 0.00000 -0.00428 -0.00428 2.07572 A1 2.10168 -0.00013 0.00000 -0.00680 -0.00763 2.09406 A2 2.09756 -0.00003 0.00000 -0.01193 -0.01243 2.08513 A3 2.07537 -0.00006 0.00000 0.01073 0.01014 2.08551 A4 1.68145 -0.00063 0.00000 -0.00743 -0.00981 1.67165 A5 2.07392 0.00234 0.00000 0.06621 0.06598 2.13990 A6 2.14011 -0.00185 0.00000 -0.08111 -0.08164 2.05847 A7 1.76522 0.00195 0.00000 0.05064 0.04952 1.81474 A8 1.60623 -0.00135 0.00000 -0.02386 -0.02484 1.58139 A9 2.00375 -0.00053 0.00000 0.00553 0.00604 2.00979 A10 1.75595 0.00082 0.00000 0.02183 0.01948 1.77543 A11 2.05421 0.00134 0.00000 0.06457 0.06421 2.11842 A12 2.13668 0.00027 0.00000 -0.05172 -0.05279 2.08388 A13 1.78756 -0.00036 0.00000 0.01626 0.01447 1.80203 A14 1.56794 -0.00341 0.00000 -0.10272 -0.10383 1.46411 A15 2.00165 -0.00038 0.00000 0.01207 0.01171 2.01335 A16 2.11266 0.00214 0.00000 0.00668 0.00597 2.11864 A17 2.06964 -0.00105 0.00000 0.00321 0.00327 2.07291 A18 2.09221 -0.00128 0.00000 -0.01429 -0.01419 2.07803 A19 1.55742 -0.00209 0.00000 0.03451 0.03612 1.59354 A20 1.66008 0.00098 0.00000 0.03254 0.02999 1.69007 A21 1.85948 0.00148 0.00000 -0.04161 -0.04413 1.81535 A22 2.00436 -0.00014 0.00000 0.01425 0.01344 2.01780 A23 2.07337 0.00276 0.00000 0.06372 0.06497 2.13834 A24 2.12386 -0.00277 0.00000 -0.08367 -0.08367 2.04019 A25 1.91704 0.00243 0.00000 0.00880 0.00580 1.92284 A26 1.66260 -0.00252 0.00000 -0.01742 -0.01726 1.64534 A27 1.55843 -0.00290 0.00000 -0.06507 -0.06490 1.49353 A28 2.04926 0.00163 0.00000 0.05744 0.05784 2.10711 A29 2.12087 0.00023 0.00000 -0.04056 -0.04180 2.07907 A30 2.00450 -0.00062 0.00000 0.01787 0.01629 2.02079 D1 -1.10800 0.00334 0.00000 0.02020 0.01983 -1.08817 D2 -2.96575 0.00078 0.00000 -0.05321 -0.05390 -3.01965 D3 0.57648 0.00097 0.00000 -0.02834 -0.02807 0.54840 D4 1.89171 0.00148 0.00000 -0.04473 -0.04472 1.84700 D5 0.03396 -0.00109 0.00000 -0.11815 -0.11845 -0.08449 D6 -2.70700 -0.00090 0.00000 -0.09328 -0.09262 -2.79962 D7 -0.03559 0.00000 0.00000 -0.03778 -0.03804 -0.07363 D8 2.96474 -0.00161 0.00000 -0.07465 -0.07501 2.88973 D9 -3.03708 0.00184 0.00000 0.02814 0.02833 -3.00875 D10 -0.03676 0.00023 0.00000 -0.00873 -0.00864 -0.04539 D11 -2.95345 -0.00147 0.00000 0.15565 0.15498 -2.79847 D12 -0.94852 -0.00178 0.00000 0.17403 0.17444 -0.77408 D13 1.23702 -0.00391 0.00000 0.08335 0.08267 1.31969 D14 -0.84010 0.00128 0.00000 0.23549 0.23526 -0.60484 D15 1.16483 0.00097 0.00000 0.25387 0.25472 1.41955 D16 -2.93281 -0.00116 0.00000 0.16319 0.16295 -2.76986 D17 1.18058 0.00068 0.00000 0.24236 0.24171 1.42229 D18 -3.09768 0.00037 0.00000 0.26074 0.26116 -2.83651 D19 -0.91213 -0.00176 0.00000 0.17006 0.16940 -0.74273 D20 0.98900 -0.00235 0.00000 -0.01351 -0.01368 0.97532 D21 -2.00952 -0.00073 0.00000 0.02240 0.02199 -1.98752 D22 2.91252 -0.00174 0.00000 0.04501 0.04590 2.95842 D23 -0.08600 -0.00013 0.00000 0.08093 0.08157 -0.00442 D24 -0.69758 0.00118 0.00000 0.11026 0.11000 -0.58758 D25 2.58708 0.00279 0.00000 0.14617 0.14567 2.73276 D26 -0.58958 0.00055 0.00000 0.11450 0.11495 -0.47463 D27 -2.71280 -0.00086 0.00000 0.05601 0.05684 -2.65595 D28 1.56515 0.00012 0.00000 0.04480 0.04492 1.61007 D29 -2.71364 -0.00108 0.00000 0.03053 0.03075 -2.68289 D30 1.44633 -0.00249 0.00000 -0.02795 -0.02735 1.41897 D31 -0.55891 -0.00151 0.00000 -0.03917 -0.03928 -0.59820 D32 1.55755 0.00017 0.00000 0.04136 0.04152 1.59907 D33 -0.56567 -0.00124 0.00000 -0.01713 -0.01658 -0.58225 D34 -2.57091 -0.00026 0.00000 -0.02835 -0.02851 -2.59942 D35 -0.36816 -0.00056 0.00000 -0.12106 -0.12112 -0.48929 D36 1.50409 -0.00123 0.00000 -0.10609 -0.10670 1.39739 D37 -2.14625 0.00131 0.00000 -0.02415 -0.02457 -2.17082 D38 -2.08680 0.00001 0.00000 -0.16198 -0.16127 -2.24808 D39 -0.21456 -0.00066 0.00000 -0.14700 -0.14684 -0.36140 D40 2.41829 0.00189 0.00000 -0.06506 -0.06472 2.35357 D41 1.49962 0.00040 0.00000 -0.15195 -0.15086 1.34877 D42 -2.91131 -0.00027 0.00000 -0.13697 -0.13643 -3.04774 D43 -0.27846 0.00227 0.00000 -0.05503 -0.05431 -0.33277 Item Value Threshold Converged? Maximum Force 0.025183 0.000450 NO RMS Force 0.004517 0.000300 NO Maximum Displacement 0.332678 0.001800 NO RMS Displacement 0.078546 0.001200 NO Predicted change in Energy=-5.638499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.497307 0.770574 -0.190158 2 6 0 -1.114200 0.858317 0.123517 3 6 0 -2.765722 3.170972 0.196391 4 6 0 -3.288003 1.924124 -0.192169 5 1 0 -2.896778 -0.159645 -0.616730 6 1 0 -4.282025 1.884097 -0.662774 7 6 0 -0.603638 2.102595 -1.510565 8 1 0 0.456393 1.820662 -1.426447 9 1 0 -1.182206 1.558687 -2.275408 10 6 0 -1.081874 3.374283 -1.133792 11 1 0 -0.508966 4.007078 -0.444260 12 1 0 -1.779289 3.901658 -1.798635 13 1 0 -3.326121 4.099649 0.036123 14 1 0 -0.431177 0.004294 0.029959 15 1 0 -1.998519 3.213477 0.984192 16 1 0 -0.793598 1.639730 0.833843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420941 0.000000 3 C 2.446094 2.842746 0.000000 4 C 1.398529 2.441520 1.406550 0.000000 5 H 1.098567 2.182154 3.430940 2.162268 0.000000 6 H 2.156043 3.421344 2.166422 1.100524 2.469395 7 C 2.665284 2.116395 2.954612 2.995970 3.342928 8 H 3.369783 2.407334 3.852137 3.943938 3.977563 9 H 2.588220 2.499997 3.349146 2.984596 2.940006 10 C 3.110176 2.812820 2.155473 2.802965 4.006229 11 H 3.806970 3.256282 2.490473 3.482139 4.805514 12 H 3.592553 3.660456 2.342452 2.961012 4.374913 13 H 3.438151 3.925107 1.096438 2.187802 4.330374 14 H 2.214617 1.097556 3.937721 3.449137 2.554266 15 H 2.756023 2.658864 1.100471 2.170028 3.840283 16 H 2.169478 1.103611 2.576882 2.712127 3.124945 6 7 8 9 10 6 H 0.000000 7 C 3.781141 0.000000 8 H 4.799981 1.100103 0.000000 9 H 3.509325 1.102525 1.863967 0.000000 10 C 3.561386 1.409914 2.205822 2.147032 0.000000 11 H 4.334832 2.184725 2.583993 3.130650 1.097318 12 H 3.409460 2.168356 3.076904 2.464414 1.098421 13 H 2.512147 3.713810 4.651914 4.049203 2.632774 14 H 4.340803 2.608798 2.491604 2.880087 3.624161 15 H 3.113542 3.066523 3.711833 3.745623 2.313428 16 H 3.803775 2.397203 2.589232 3.134490 2.638818 11 12 13 14 15 11 H 0.000000 12 H 1.859883 0.000000 13 H 2.859318 2.407951 0.000000 14 H 4.031527 4.511165 5.015244 0.000000 15 H 2.211119 2.875027 1.856519 3.696752 0.000000 16 H 2.705346 3.608026 3.619563 1.858018 1.987742 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204885 0.830250 0.221123 2 6 0 -0.204834 1.386559 -0.621190 3 6 0 -0.529195 -1.430668 -0.423134 4 6 0 -1.324169 -0.557966 0.341582 5 1 0 -1.747616 1.482275 0.919088 6 1 0 -1.928510 -0.968201 1.164766 7 6 0 1.440072 0.592476 0.447849 8 1 0 2.119880 1.333526 0.001830 9 1 0 1.068839 0.833318 1.457672 10 6 0 1.458848 -0.769344 0.083223 11 1 0 1.896613 -1.088281 -0.871108 12 1 0 1.420765 -1.534161 0.870708 13 1 0 -0.497450 -2.506250 -0.212679 14 1 0 0.001205 2.463798 -0.662845 15 1 0 -0.238259 -1.141473 -1.444291 16 1 0 0.089508 0.817603 -1.519859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3343901 3.7929340 2.4551359 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8087378246 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.001010 0.005683 -0.017069 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.120079238285 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.029727103 0.010006084 0.005176482 2 6 -0.031334528 0.008987648 -0.013087262 3 6 0.003767441 -0.023751751 -0.008241151 4 6 0.013420082 0.013801741 0.004094064 5 1 -0.000274268 -0.000355476 0.001297752 6 1 -0.000483737 -0.000437971 0.001321375 7 6 -0.012601734 0.014843671 0.014920040 8 1 -0.002978939 0.001536406 0.004226611 9 1 0.003675295 0.000121875 -0.000782471 10 6 0.000490032 -0.020657625 -0.006331663 11 1 0.002229725 -0.000440619 -0.001980692 12 1 -0.000518291 -0.000000251 -0.000116530 13 1 -0.000580147 -0.001726527 -0.001336404 14 1 -0.004262143 0.000267106 -0.002276699 15 1 -0.002954451 0.001630121 0.003172209 16 1 0.002678559 -0.003824431 -0.000055662 ------------------------------------------------------------------- Cartesian Forces: Max 0.031334528 RMS 0.009655937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035159883 RMS 0.005783013 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10068 -0.00436 0.00559 0.00618 0.01349 Eigenvalues --- 0.01466 0.01705 0.01800 0.02278 0.02517 Eigenvalues --- 0.02856 0.03147 0.03505 0.03570 0.03857 Eigenvalues --- 0.04024 0.04507 0.04753 0.05067 0.05217 Eigenvalues --- 0.05995 0.06846 0.06990 0.08890 0.09783 Eigenvalues --- 0.11348 0.12236 0.12569 0.29340 0.29966 Eigenvalues --- 0.36831 0.38586 0.38708 0.38736 0.38760 Eigenvalues --- 0.40585 0.41254 0.42089 0.43025 0.43196 Eigenvalues --- 0.44500 0.72862 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D40 D24 1 -0.67601 -0.53939 -0.16583 -0.15541 -0.14827 D6 R14 D3 D42 D37 1 0.13721 0.12852 0.11967 0.11575 -0.10683 RFO step: Lambda0=7.879497385D-05 Lambda=-8.99373552D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08374947 RMS(Int)= 0.00466101 Iteration 2 RMS(Cart)= 0.00522137 RMS(Int)= 0.00132880 Iteration 3 RMS(Cart)= 0.00001505 RMS(Int)= 0.00132870 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68519 -0.03516 0.00000 -0.05803 -0.05683 2.62836 R2 2.64284 -0.01060 0.00000 -0.00253 -0.00127 2.64157 R3 2.07599 -0.00010 0.00000 0.00448 0.00448 2.08047 R4 3.99941 -0.01128 0.00000 -0.02870 -0.02961 3.96980 R5 2.07408 -0.00267 0.00000 0.00156 0.00156 2.07564 R6 2.08552 -0.00197 0.00000 -0.00436 -0.00436 2.08116 R7 2.65799 -0.02451 0.00000 -0.03809 -0.03800 2.61999 R8 4.07325 -0.00625 0.00000 -0.05167 -0.05178 4.02147 R9 2.07197 -0.00097 0.00000 0.00493 0.00493 2.07689 R10 2.07959 0.00027 0.00000 -0.00084 -0.00084 2.07875 R11 2.07969 -0.00011 0.00000 0.00279 0.00279 2.08248 R12 2.07889 -0.00294 0.00000 -0.00017 -0.00017 2.07872 R13 2.08347 -0.00145 0.00000 -0.00425 -0.00425 2.07922 R14 2.66435 -0.02595 0.00000 -0.03071 -0.03170 2.63265 R15 2.07363 -0.00033 0.00000 0.00491 0.00491 2.07854 R16 2.07572 0.00040 0.00000 0.00035 0.00035 2.07606 A1 2.09406 0.00143 0.00000 0.01617 0.01539 2.10945 A2 2.08513 -0.00057 0.00000 0.00280 0.00312 2.08825 A3 2.08551 -0.00071 0.00000 -0.01517 -0.01502 2.07049 A4 1.67165 0.00048 0.00000 0.02545 0.02210 1.69375 A5 2.13990 -0.00258 0.00000 -0.02799 -0.02735 2.11255 A6 2.05847 0.00243 0.00000 0.03375 0.03393 2.09241 A7 1.81474 -0.00013 0.00000 -0.00816 -0.00604 1.80870 A8 1.58139 0.00077 0.00000 -0.03345 -0.03313 1.54826 A9 2.00979 -0.00013 0.00000 0.00172 0.00121 2.01100 A10 1.77543 -0.00094 0.00000 -0.00508 -0.00722 1.76821 A11 2.11842 -0.00094 0.00000 -0.03367 -0.03266 2.08576 A12 2.08388 0.00055 0.00000 0.03217 0.03117 2.11505 A13 1.80203 -0.00042 0.00000 -0.00787 -0.00743 1.79460 A14 1.46411 0.00373 0.00000 0.04166 0.04163 1.50574 A15 2.01335 -0.00036 0.00000 -0.00577 -0.00582 2.00753 A16 2.11864 -0.00051 0.00000 0.00841 0.00661 2.12525 A17 2.07291 0.00013 0.00000 -0.01097 -0.01013 2.06278 A18 2.07803 0.00047 0.00000 0.00330 0.00418 2.08221 A19 1.59354 -0.00099 0.00000 -0.05008 -0.04612 1.54742 A20 1.69007 -0.00176 0.00000 -0.03789 -0.03814 1.65193 A21 1.81535 0.00279 0.00000 0.07036 0.06467 1.88002 A22 2.01780 0.00030 0.00000 0.00094 -0.00088 2.01692 A23 2.13834 -0.00117 0.00000 -0.02489 -0.02341 2.11493 A24 2.04019 0.00077 0.00000 0.02929 0.03016 2.07036 A25 1.92284 -0.00426 0.00000 0.00551 -0.00008 1.92276 A26 1.64534 0.00156 0.00000 -0.00734 -0.00649 1.63884 A27 1.49353 0.00334 0.00000 0.03482 0.03755 1.53108 A28 2.10711 -0.00014 0.00000 -0.03460 -0.03322 2.07388 A29 2.07907 -0.00025 0.00000 0.02356 0.02254 2.10161 A30 2.02079 0.00030 0.00000 -0.00049 -0.00080 2.01999 D1 -1.08817 -0.00058 0.00000 0.02461 0.02577 -1.06240 D2 -3.01965 0.00014 0.00000 0.02612 0.02727 -2.99238 D3 0.54840 0.00088 0.00000 0.00477 0.00485 0.55325 D4 1.84700 0.00014 0.00000 0.04382 0.04445 1.89144 D5 -0.08449 0.00086 0.00000 0.04533 0.04595 -0.03854 D6 -2.79962 0.00160 0.00000 0.02398 0.02352 -2.77610 D7 -0.07363 0.00043 0.00000 0.02731 0.02715 -0.04648 D8 2.88973 0.00105 0.00000 0.03238 0.03186 2.92158 D9 -3.00875 -0.00031 0.00000 0.00596 0.00656 -3.00219 D10 -0.04539 0.00031 0.00000 0.01103 0.01127 -0.03413 D11 -2.79847 0.00046 0.00000 -0.17409 -0.17485 -2.97332 D12 -0.77408 0.00048 0.00000 -0.18354 -0.18271 -0.95679 D13 1.31969 0.00146 0.00000 -0.14592 -0.14647 1.17323 D14 -0.60484 -0.00217 0.00000 -0.19699 -0.19775 -0.80259 D15 1.41955 -0.00216 0.00000 -0.20644 -0.20561 1.21394 D16 -2.76986 -0.00118 0.00000 -0.16881 -0.16937 -2.93923 D17 1.42229 -0.00211 0.00000 -0.20574 -0.20613 1.21616 D18 -2.83651 -0.00210 0.00000 -0.21519 -0.21399 -3.05050 D19 -0.74273 -0.00111 0.00000 -0.17756 -0.17775 -0.92048 D20 0.97532 0.00204 0.00000 0.01954 0.01868 0.99401 D21 -1.98752 0.00146 0.00000 0.01587 0.01535 -1.97218 D22 2.95842 0.00033 0.00000 -0.01091 -0.01111 2.94731 D23 -0.00442 -0.00025 0.00000 -0.01458 -0.01445 -0.01887 D24 -0.58758 -0.00190 0.00000 -0.03270 -0.03279 -0.62037 D25 2.73276 -0.00248 0.00000 -0.03636 -0.03612 2.69663 D26 -0.47463 -0.00088 0.00000 -0.14012 -0.13879 -0.61342 D27 -2.65595 -0.00002 0.00000 -0.09959 -0.09851 -2.75447 D28 1.61007 -0.00040 0.00000 -0.10106 -0.09983 1.51024 D29 -2.68289 0.00077 0.00000 -0.09692 -0.09648 -2.77937 D30 1.41897 0.00163 0.00000 -0.05638 -0.05620 1.36277 D31 -0.59820 0.00125 0.00000 -0.05785 -0.05751 -0.65571 D32 1.59907 0.00035 0.00000 -0.09981 -0.09937 1.49970 D33 -0.58225 0.00121 0.00000 -0.05928 -0.05909 -0.64135 D34 -2.59942 0.00083 0.00000 -0.06075 -0.06041 -2.65983 D35 -0.48929 0.00280 0.00000 0.15996 0.16175 -0.32754 D36 1.39739 0.00157 0.00000 0.13442 0.13466 1.53205 D37 -2.17082 0.00139 0.00000 0.10389 0.10517 -2.06565 D38 -2.24808 0.00253 0.00000 0.18260 0.18438 -2.06370 D39 -0.36140 0.00130 0.00000 0.15706 0.15728 -0.20412 D40 2.35357 0.00112 0.00000 0.12653 0.12780 2.48137 D41 1.34877 0.00267 0.00000 0.16833 0.16920 1.51797 D42 -3.04774 0.00144 0.00000 0.14280 0.14211 -2.90563 D43 -0.33277 0.00126 0.00000 0.11226 0.11262 -0.22014 Item Value Threshold Converged? Maximum Force 0.035160 0.000450 NO RMS Force 0.005783 0.000300 NO Maximum Displacement 0.379827 0.001800 NO RMS Displacement 0.083852 0.001200 NO Predicted change in Energy=-6.909002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499016 0.785324 -0.201275 2 6 0 -1.138929 0.819703 0.087677 3 6 0 -2.730530 3.170551 0.215854 4 6 0 -3.270085 1.950625 -0.162134 5 1 0 -2.940942 -0.125351 -0.634211 6 1 0 -4.281982 1.920124 -0.597496 7 6 0 -0.580121 2.127867 -1.458119 8 1 0 0.473032 1.911632 -1.225451 9 1 0 -1.024913 1.516491 -2.257483 10 6 0 -1.138635 3.373862 -1.181722 11 1 0 -0.576290 4.079275 -0.552452 12 1 0 -1.862511 3.824831 -1.874226 13 1 0 -3.310954 4.090723 0.060000 14 1 0 -0.502789 -0.060695 -0.075639 15 1 0 -1.957922 3.234342 0.996281 16 1 0 -0.750446 1.551247 0.813481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390868 0.000000 3 C 2.432468 2.841850 0.000000 4 C 1.397857 2.425534 1.386440 0.000000 5 H 1.100937 2.159051 3.410258 2.154268 0.000000 6 H 2.150286 3.399879 2.152233 1.102001 2.446162 7 C 2.657863 2.100725 2.917813 2.991137 3.365902 8 H 3.339248 2.348411 3.731628 3.891412 4.019214 9 H 2.633548 2.449141 3.429641 3.101573 3.000304 10 C 3.084224 2.852210 2.128071 2.758305 3.973987 11 H 3.830184 3.369144 2.461061 3.455435 4.824639 12 H 3.527394 3.661070 2.355839 2.902615 4.278387 13 H 3.413674 3.926580 1.099045 2.151984 4.288837 14 H 2.171740 1.098383 3.935575 3.422107 2.502153 15 H 2.779318 2.706805 1.100027 2.170628 3.861654 16 H 2.161912 1.101302 2.626792 2.731283 3.115296 6 7 8 9 10 6 H 0.000000 7 C 3.806258 0.000000 8 H 4.796307 1.100011 0.000000 9 H 3.677903 1.100274 1.861469 0.000000 10 C 3.512165 1.393138 2.176579 2.149423 0.000000 11 H 4.289069 2.151334 2.500536 3.110668 1.099918 12 H 3.333435 2.167338 3.088042 2.485335 1.098605 13 H 2.467123 3.689842 4.551854 4.150106 2.602832 14 H 4.298637 2.589794 2.482814 2.742366 3.663864 15 H 3.109429 3.024351 3.548971 3.795853 2.331179 16 H 3.820821 2.349822 2.404998 3.083400 2.730101 11 12 13 14 15 11 H 0.000000 12 H 1.861772 0.000000 13 H 2.802430 2.431032 0.000000 14 H 4.167985 4.492335 5.013827 0.000000 15 H 2.240846 2.932165 1.854914 3.758150 0.000000 16 H 2.878719 3.691835 3.684138 1.857478 2.079477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262274 0.710035 0.238238 2 6 0 -0.356031 1.386753 -0.571261 3 6 0 -0.385169 -1.452303 -0.448700 4 6 0 -1.253014 -0.685746 0.313829 5 1 0 -1.874945 1.273309 0.958946 6 1 0 -1.835800 -1.167525 1.115488 7 6 0 1.391970 0.709596 0.376893 8 1 0 1.964941 1.437037 -0.216873 9 1 0 1.087429 1.048928 1.378248 10 6 0 1.499687 -0.659047 0.140152 11 1 0 2.012599 -1.000902 -0.770824 12 1 0 1.488548 -1.370775 0.976962 13 1 0 -0.277048 -2.524355 -0.232105 14 1 0 -0.266124 2.480646 -0.529276 15 1 0 -0.110425 -1.154192 -1.471297 16 1 0 -0.000181 0.922100 -1.504177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3633347 3.8702349 2.4620017 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2122548126 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998990 -0.002581 -0.002363 -0.044794 Ang= -5.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113765312512 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004501194 0.002856737 0.001114461 2 6 -0.007099131 0.005120633 -0.003585974 3 6 0.002974526 -0.003618968 -0.002274811 4 6 0.002816051 -0.000540229 -0.000097084 5 1 -0.000115803 -0.000246597 0.000532747 6 1 -0.000171031 -0.000108267 0.000433054 7 6 -0.005058801 0.003680548 0.003420688 8 1 -0.000573373 0.001232856 0.000767904 9 1 0.002050391 0.000107633 -0.001109901 10 6 0.001654658 -0.007207138 -0.000562660 11 1 -0.000444889 0.000980189 -0.000967470 12 1 -0.000399676 -0.000686749 -0.000159558 13 1 0.000833032 0.000087740 -0.000097130 14 1 -0.001322313 0.000449796 -0.000936061 15 1 -0.000927003 -0.000085056 0.001636528 16 1 0.001282166 -0.002023127 0.001885267 ------------------------------------------------------------------- Cartesian Forces: Max 0.007207138 RMS 0.002449179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008117157 RMS 0.001475655 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09998 -0.00157 0.00025 0.00572 0.01370 Eigenvalues --- 0.01528 0.01702 0.01802 0.02250 0.02630 Eigenvalues --- 0.03054 0.03133 0.03495 0.03606 0.03938 Eigenvalues --- 0.04016 0.04519 0.04770 0.04958 0.05247 Eigenvalues --- 0.06001 0.06878 0.06995 0.09053 0.09954 Eigenvalues --- 0.11365 0.12265 0.12576 0.29452 0.29976 Eigenvalues --- 0.37692 0.38587 0.38709 0.38742 0.38921 Eigenvalues --- 0.40591 0.41255 0.42091 0.43027 0.43202 Eigenvalues --- 0.45108 0.73690 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D40 D24 1 -0.68006 -0.54224 -0.15996 -0.14999 -0.14334 R14 D6 D42 D3 R7 1 0.13770 0.13302 0.12147 0.11713 0.09758 RFO step: Lambda0=2.442241534D-05 Lambda=-3.54767739D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.10381209 RMS(Int)= 0.01723823 Iteration 2 RMS(Cart)= 0.01771707 RMS(Int)= 0.00213726 Iteration 3 RMS(Cart)= 0.00023860 RMS(Int)= 0.00212563 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00212563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62836 -0.00710 0.00000 -0.02133 -0.02152 2.60684 R2 2.64157 -0.00493 0.00000 -0.01107 -0.01145 2.63012 R3 2.08047 0.00004 0.00000 -0.00056 -0.00056 2.07991 R4 3.96980 -0.00213 0.00000 0.12599 0.12617 4.09597 R5 2.07564 -0.00099 0.00000 -0.00023 -0.00023 2.07542 R6 2.08116 0.00035 0.00000 0.00417 0.00417 2.08533 R7 2.61999 -0.00328 0.00000 0.00330 0.00312 2.62312 R8 4.02147 -0.00225 0.00000 -0.18720 -0.18715 3.83432 R9 2.07689 -0.00035 0.00000 -0.00096 -0.00096 2.07594 R10 2.07875 0.00051 0.00000 0.00646 0.00646 2.08521 R11 2.08248 -0.00001 0.00000 -0.00350 -0.00350 2.07898 R12 2.07872 -0.00063 0.00000 0.00003 0.00003 2.07875 R13 2.07922 -0.00008 0.00000 0.00175 0.00175 2.08097 R14 2.63265 -0.00812 0.00000 -0.02778 -0.02741 2.60524 R15 2.07854 -0.00015 0.00000 0.00093 0.00093 2.07948 R16 2.07606 0.00008 0.00000 0.00525 0.00525 2.08131 A1 2.10945 -0.00044 0.00000 -0.04140 -0.04205 2.06740 A2 2.08825 0.00023 0.00000 0.02084 0.02156 2.10981 A3 2.07049 0.00022 0.00000 0.02079 0.02049 2.09098 A4 1.69375 0.00083 0.00000 -0.01046 -0.01100 1.68274 A5 2.11255 -0.00098 0.00000 -0.01198 -0.01245 2.10010 A6 2.09241 0.00090 0.00000 0.03054 0.03069 2.12310 A7 1.80870 -0.00078 0.00000 -0.01275 -0.01004 1.79866 A8 1.54826 0.00129 0.00000 0.04620 0.04323 1.59150 A9 2.01100 -0.00037 0.00000 -0.02537 -0.02514 1.98585 A10 1.76821 -0.00003 0.00000 -0.01108 -0.01862 1.74959 A11 2.08576 -0.00007 0.00000 0.01276 0.01226 2.09803 A12 2.11505 0.00013 0.00000 -0.01718 -0.01624 2.09881 A13 1.79460 -0.00071 0.00000 -0.03635 -0.03169 1.76290 A14 1.50574 0.00137 0.00000 0.08007 0.08158 1.58733 A15 2.00753 -0.00031 0.00000 -0.00885 -0.00876 1.99877 A16 2.12525 -0.00073 0.00000 -0.05702 -0.05745 2.06780 A17 2.06278 0.00032 0.00000 0.03077 0.03082 2.09359 A18 2.08221 0.00039 0.00000 0.02724 0.02722 2.10943 A19 1.54742 0.00076 0.00000 0.06459 0.06707 1.61448 A20 1.65193 0.00026 0.00000 -0.01592 -0.01214 1.63979 A21 1.88002 -0.00043 0.00000 -0.02820 -0.03611 1.84390 A22 2.01692 -0.00006 0.00000 0.00506 0.00455 2.02147 A23 2.11493 -0.00087 0.00000 -0.01217 -0.01151 2.10341 A24 2.07036 0.00068 0.00000 -0.00037 0.00007 2.07043 A25 1.92276 -0.00031 0.00000 0.02223 0.01469 1.93745 A26 1.63884 -0.00041 0.00000 -0.02989 -0.02596 1.61288 A27 1.53108 0.00069 0.00000 0.01263 0.01491 1.54600 A28 2.07388 0.00044 0.00000 0.02702 0.02686 2.10075 A29 2.10161 -0.00023 0.00000 -0.01862 -0.01735 2.08426 A30 2.01999 -0.00021 0.00000 -0.01277 -0.01305 2.00694 D1 -1.06240 -0.00059 0.00000 -0.02896 -0.02364 -1.08604 D2 -2.99238 0.00014 0.00000 -0.00190 0.00017 -2.99221 D3 0.55325 0.00153 0.00000 0.02326 0.02539 0.57864 D4 1.89144 -0.00054 0.00000 -0.02516 -0.02147 1.86997 D5 -0.03854 0.00019 0.00000 0.00190 0.00234 -0.03620 D6 -2.77610 0.00158 0.00000 0.02706 0.02756 -2.74854 D7 -0.04648 0.00016 0.00000 0.01336 0.01567 -0.03081 D8 2.92158 0.00012 0.00000 0.02298 0.02238 2.94396 D9 -3.00219 0.00011 0.00000 0.00950 0.01331 -2.98888 D10 -0.03413 0.00007 0.00000 0.01912 0.02002 -0.01411 D11 -2.97332 0.00008 0.00000 -0.07716 -0.07748 -3.05080 D12 -0.95679 0.00008 0.00000 -0.06719 -0.06756 -1.02435 D13 1.17323 0.00081 0.00000 -0.08275 -0.08217 1.09106 D14 -0.80259 -0.00090 0.00000 -0.09803 -0.09784 -0.90043 D15 1.21394 -0.00090 0.00000 -0.08806 -0.08792 1.12602 D16 -2.93923 -0.00017 0.00000 -0.10362 -0.10253 -3.04176 D17 1.21616 -0.00103 0.00000 -0.11347 -0.11363 1.10253 D18 -3.05050 -0.00103 0.00000 -0.10350 -0.10371 3.12897 D19 -0.92048 -0.00030 0.00000 -0.11906 -0.11832 -1.03880 D20 0.99401 0.00059 0.00000 0.13923 0.13530 1.12931 D21 -1.97218 0.00064 0.00000 0.12929 0.12828 -1.84389 D22 2.94731 -0.00033 0.00000 0.09246 0.08880 3.03611 D23 -0.01887 -0.00027 0.00000 0.08252 0.08178 0.06291 D24 -0.62037 -0.00105 0.00000 0.05459 0.05370 -0.56667 D25 2.69663 -0.00100 0.00000 0.04465 0.04669 2.74332 D26 -0.61342 -0.00058 0.00000 -0.24393 -0.24600 -0.85942 D27 -2.75447 -0.00077 0.00000 -0.26666 -0.26788 -3.02235 D28 1.51024 -0.00060 0.00000 -0.25491 -0.25575 1.25449 D29 -2.77937 -0.00022 0.00000 -0.23903 -0.24044 -3.01981 D30 1.36277 -0.00041 0.00000 -0.26176 -0.26233 1.10044 D31 -0.65571 -0.00024 0.00000 -0.25001 -0.25019 -0.90590 D32 1.49970 -0.00019 0.00000 -0.24641 -0.24727 1.25242 D33 -0.64135 -0.00038 0.00000 -0.26913 -0.26916 -0.91051 D34 -2.65983 -0.00021 0.00000 -0.25738 -0.25702 -2.91685 D35 -0.32754 0.00093 0.00000 0.19323 0.19112 -0.13641 D36 1.53205 0.00044 0.00000 0.18537 0.18323 1.71527 D37 -2.06565 0.00038 0.00000 0.17159 0.17129 -1.89436 D38 -2.06370 0.00065 0.00000 0.13687 0.13698 -1.92672 D39 -0.20412 0.00016 0.00000 0.12901 0.12908 -0.07503 D40 2.48137 0.00010 0.00000 0.11523 0.11715 2.59852 D41 1.51797 0.00130 0.00000 0.15481 0.15307 1.67104 D42 -2.90563 0.00081 0.00000 0.14694 0.14517 -2.76046 D43 -0.22014 0.00075 0.00000 0.13316 0.13324 -0.08690 Item Value Threshold Converged? Maximum Force 0.008117 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.346348 0.001800 NO RMS Displacement 0.117086 0.001200 NO Predicted change in Energy=-3.540260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529777 0.790891 -0.232667 2 6 0 -1.199154 0.822020 0.129879 3 6 0 -2.615192 3.131496 0.236871 4 6 0 -3.254692 1.978467 -0.197140 5 1 0 -2.965666 -0.102166 -0.705801 6 1 0 -4.254788 2.025405 -0.653136 7 6 0 -0.550720 2.163938 -1.443909 8 1 0 0.507140 2.064251 -1.159214 9 1 0 -0.893784 1.501937 -2.254282 10 6 0 -1.225859 3.346070 -1.226243 11 1 0 -0.734171 4.178955 -0.701408 12 1 0 -2.034617 3.641551 -1.913008 13 1 0 -3.127955 4.101532 0.183094 14 1 0 -0.563009 -0.060770 -0.019057 15 1 0 -1.824555 3.073350 1.004406 16 1 0 -0.826230 1.513625 0.904698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379480 0.000000 3 C 2.388764 2.711142 0.000000 4 C 1.391798 2.381082 1.388093 0.000000 5 H 1.100639 2.161722 3.386448 2.161320 0.000000 6 H 2.162518 3.376115 2.168830 1.100149 2.488206 7 C 2.696114 2.167491 2.832531 2.983336 3.392932 8 H 3.420935 2.473123 3.582879 3.883855 4.118170 9 H 2.696106 2.497952 3.438684 3.167460 3.043622 10 C 3.035842 2.865416 2.029037 2.654346 3.897193 11 H 3.863016 3.489450 2.348569 3.383705 4.827793 12 H 3.345893 3.580663 2.284558 2.683028 4.042230 13 H 3.389840 3.805037 1.098539 2.160566 4.299715 14 H 2.153864 1.098263 3.803619 3.381621 2.499218 15 H 2.690224 2.494878 1.103448 2.165127 3.782968 16 H 2.172099 1.103510 2.502775 2.706946 3.127567 6 7 8 9 10 6 H 0.000000 7 C 3.790070 0.000000 8 H 4.788902 1.100026 0.000000 9 H 3.759526 1.101201 1.864929 0.000000 10 C 3.353657 1.378632 2.156581 2.137279 0.000000 11 H 4.127330 2.155285 2.494476 3.098922 1.100412 12 H 3.021319 2.146007 3.084901 2.448656 1.101383 13 H 2.505860 3.611585 4.377924 4.205974 2.484939 14 H 4.287589 2.641908 2.638350 2.747307 3.674674 15 H 3.122766 2.905845 3.337115 3.735602 2.325642 16 H 3.800497 2.452502 2.518094 3.159724 2.838744 11 12 13 14 15 11 H 0.000000 12 H 1.856862 0.000000 13 H 2.553143 2.408446 0.000000 14 H 4.297693 4.411334 4.893319 0.000000 15 H 2.306751 2.979645 1.852178 3.530112 0.000000 16 H 3.113203 3.731989 3.537784 1.844270 1.854545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375548 0.429621 0.298411 2 6 0 -0.682250 1.247353 -0.569699 3 6 0 -0.065602 -1.392275 -0.520693 4 6 0 -1.048332 -0.922534 0.339764 5 1 0 -2.042856 0.854637 1.063570 6 1 0 -1.446135 -1.559631 1.143622 7 6 0 1.268238 0.957281 0.330008 8 1 0 1.738038 1.697877 -0.333967 9 1 0 0.952724 1.329908 1.317045 10 6 0 1.546759 -0.385550 0.189087 11 1 0 2.187001 -0.737476 -0.633801 12 1 0 1.529014 -1.037770 1.076408 13 1 0 0.285291 -2.430496 -0.444802 14 1 0 -0.814231 2.336932 -0.529970 15 1 0 0.065301 -0.936288 -1.516955 16 1 0 -0.313730 0.878932 -1.542425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5111126 3.8779593 2.5573918 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0007455172 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994936 -0.005983 -0.007344 -0.100061 Ang= -11.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.115483215931 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004907399 -0.001222320 -0.003293303 2 6 0.015403232 -0.003984857 -0.005149981 3 6 0.000185739 0.007619706 -0.001281110 4 6 -0.005602020 -0.000720165 0.001697101 5 1 0.000189227 -0.000040004 0.000814996 6 1 0.000071018 0.000153306 0.001328642 7 6 0.003518077 -0.014011926 0.005206830 8 1 -0.002003892 -0.001920319 0.001983283 9 1 0.001807430 -0.001587755 0.001990497 10 6 -0.010522348 0.011502505 0.003682314 11 1 0.002322589 0.000944288 -0.001376392 12 1 0.001928084 0.001886086 -0.003991284 13 1 -0.001234522 0.000526475 0.000228429 14 1 0.000370126 -0.000013520 -0.001709920 15 1 -0.003327584 0.003405431 0.002680216 16 1 0.001802243 -0.002536930 -0.002810318 ------------------------------------------------------------------- Cartesian Forces: Max 0.015403232 RMS 0.004588543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018067688 RMS 0.003784387 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10002 -0.00693 0.00345 0.00579 0.01457 Eigenvalues --- 0.01545 0.01786 0.01864 0.02261 0.02659 Eigenvalues --- 0.03079 0.03151 0.03505 0.03805 0.04012 Eigenvalues --- 0.04181 0.04560 0.04778 0.05090 0.05445 Eigenvalues --- 0.06053 0.06878 0.07062 0.09140 0.10354 Eigenvalues --- 0.11334 0.12270 0.12525 0.29491 0.29786 Eigenvalues --- 0.37862 0.38587 0.38708 0.38743 0.39024 Eigenvalues --- 0.40598 0.41256 0.42097 0.43016 0.43207 Eigenvalues --- 0.45258 0.74052 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D40 D6 1 0.69172 0.53636 0.15380 0.14085 -0.13619 D24 R14 D42 D3 R7 1 0.13534 -0.13503 -0.13126 -0.11910 -0.09516 RFO step: Lambda0=4.953861316D-04 Lambda=-1.47033125D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.10123807 RMS(Int)= 0.00438501 Iteration 2 RMS(Cart)= 0.00567288 RMS(Int)= 0.00169532 Iteration 3 RMS(Cart)= 0.00000969 RMS(Int)= 0.00169530 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60684 0.01060 0.00000 0.03660 0.03846 2.64530 R2 2.63012 0.01186 0.00000 0.01785 0.01884 2.64896 R3 2.07991 -0.00039 0.00000 0.00094 0.00094 2.08084 R4 4.09597 -0.01021 0.00000 -0.10812 -0.11023 3.98573 R5 2.07542 0.00046 0.00000 0.00026 0.00026 2.07568 R6 2.08533 -0.00295 0.00000 -0.00968 -0.00968 2.07565 R7 2.62312 0.00808 0.00000 0.02127 0.02043 2.64355 R8 3.83432 0.00379 0.00000 0.17336 0.17479 4.00911 R9 2.07594 0.00103 0.00000 0.00402 0.00402 2.07996 R10 2.08521 -0.00070 0.00000 -0.00426 -0.00426 2.08096 R11 2.07898 -0.00061 0.00000 0.00116 0.00116 2.08014 R12 2.07875 -0.00124 0.00000 -0.00356 -0.00356 2.07519 R13 2.08097 -0.00107 0.00000 -0.00594 -0.00594 2.07503 R14 2.60524 0.01807 0.00000 0.03808 0.03706 2.64230 R15 2.07948 0.00110 0.00000 0.00128 0.00128 2.08076 R16 2.08131 0.00158 0.00000 0.00255 0.00255 2.08386 A1 2.06740 0.00429 0.00000 0.04975 0.04826 2.11565 A2 2.10981 -0.00234 0.00000 -0.02571 -0.02467 2.08514 A3 2.09098 -0.00207 0.00000 -0.02285 -0.02243 2.06855 A4 1.68274 -0.00396 0.00000 0.02611 0.02300 1.70574 A5 2.10010 0.00304 0.00000 -0.01374 -0.01323 2.08687 A6 2.12310 -0.00115 0.00000 0.01310 0.01331 2.13640 A7 1.79866 0.00189 0.00000 -0.02974 -0.02730 1.77136 A8 1.59150 -0.00054 0.00000 -0.00950 -0.00978 1.58171 A9 1.98585 -0.00085 0.00000 0.00584 0.00542 1.99128 A10 1.74959 -0.00392 0.00000 -0.03892 -0.03986 1.70973 A11 2.09803 0.00115 0.00000 -0.01221 -0.00959 2.08843 A12 2.09881 -0.00018 0.00000 0.01250 0.01070 2.10950 A13 1.76290 0.00371 0.00000 0.05153 0.05057 1.81347 A14 1.58733 0.00162 0.00000 0.01387 0.01551 1.60284 A15 1.99877 -0.00154 0.00000 -0.01034 -0.01123 1.98754 A16 2.06780 0.00515 0.00000 0.04848 0.04412 2.11192 A17 2.09359 -0.00257 0.00000 -0.02833 -0.02593 2.06766 A18 2.10943 -0.00279 0.00000 -0.02388 -0.02218 2.08725 A19 1.61448 -0.00575 0.00000 -0.04195 -0.03856 1.57592 A20 1.63979 -0.00403 0.00000 -0.08341 -0.08270 1.55709 A21 1.84390 0.00897 0.00000 0.09721 0.09066 1.93457 A22 2.02147 -0.00038 0.00000 -0.00626 -0.00948 2.01199 A23 2.10341 0.00287 0.00000 0.00235 0.00326 2.10668 A24 2.07043 -0.00236 0.00000 0.01300 0.01562 2.08604 A25 1.93745 -0.00204 0.00000 -0.02830 -0.03090 1.90655 A26 1.61288 0.00167 0.00000 0.00084 0.00030 1.61318 A27 1.54600 0.00333 0.00000 0.08064 0.08338 1.62937 A28 2.10075 0.00130 0.00000 -0.00153 0.00017 2.10091 A29 2.08426 -0.00269 0.00000 -0.01795 -0.01945 2.06481 A30 2.00694 0.00016 0.00000 -0.00242 -0.00364 2.00330 D1 -1.08604 0.00301 0.00000 0.02430 0.02632 -1.05972 D2 -2.99221 0.00237 0.00000 0.04730 0.04841 -2.94380 D3 0.57864 -0.00032 0.00000 0.03169 0.03184 0.61048 D4 1.86997 0.00209 0.00000 0.02933 0.03126 1.90123 D5 -0.03620 0.00145 0.00000 0.05234 0.05335 0.01715 D6 -2.74854 -0.00124 0.00000 0.03673 0.03677 -2.71176 D7 -0.03081 0.00023 0.00000 0.02999 0.03162 0.00080 D8 2.94396 -0.00142 0.00000 0.00278 0.00428 2.94824 D9 -2.98888 0.00119 0.00000 0.02544 0.02707 -2.96181 D10 -0.01411 -0.00047 0.00000 -0.00177 -0.00027 -0.01437 D11 -3.05080 -0.00233 0.00000 -0.16317 -0.16407 3.06832 D12 -1.02435 -0.00361 0.00000 -0.18048 -0.17856 -1.20291 D13 1.09106 -0.00538 0.00000 -0.17306 -0.17388 0.91718 D14 -0.90043 0.00007 0.00000 -0.17717 -0.17821 -1.07864 D15 1.12602 -0.00122 0.00000 -0.19448 -0.19270 0.93332 D16 -3.04176 -0.00299 0.00000 -0.18705 -0.18801 3.05341 D17 1.10253 -0.00071 0.00000 -0.17750 -0.17825 0.92428 D18 3.12897 -0.00199 0.00000 -0.19481 -0.19274 2.93624 D19 -1.03880 -0.00376 0.00000 -0.18738 -0.18806 -1.22686 D20 1.12931 -0.00401 0.00000 -0.06659 -0.06517 1.06414 D21 -1.84389 -0.00237 0.00000 -0.03877 -0.03726 -1.88115 D22 3.03611 -0.00169 0.00000 -0.03486 -0.03415 3.00196 D23 0.06291 -0.00005 0.00000 -0.00704 -0.00624 0.05667 D24 -0.56667 -0.00350 0.00000 -0.06247 -0.06155 -0.62821 D25 2.74332 -0.00186 0.00000 -0.03465 -0.03364 2.70968 D26 -0.85942 0.00326 0.00000 -0.06758 -0.06427 -0.92369 D27 -3.02235 0.00163 0.00000 -0.05753 -0.05549 -3.07784 D28 1.25449 0.00136 0.00000 -0.05792 -0.05640 1.19810 D29 -3.01981 0.00213 0.00000 -0.05853 -0.05625 -3.07606 D30 1.10044 0.00049 0.00000 -0.04848 -0.04747 1.05298 D31 -0.90590 0.00022 0.00000 -0.04887 -0.04838 -0.95428 D32 1.25242 0.00293 0.00000 -0.05668 -0.05523 1.19720 D33 -0.91051 0.00130 0.00000 -0.04664 -0.04644 -0.95695 D34 -2.91685 0.00103 0.00000 -0.04703 -0.04735 -2.96420 D35 -0.13641 0.00008 0.00000 0.13613 0.13875 0.00234 D36 1.71527 0.00151 0.00000 0.11595 0.11731 1.83258 D37 -1.89436 -0.00143 0.00000 0.06246 0.06457 -1.82979 D38 -1.92672 0.00000 0.00000 0.12213 0.12365 -1.80306 D39 -0.07503 0.00143 0.00000 0.10194 0.10221 0.02718 D40 2.59852 -0.00151 0.00000 0.04846 0.04947 2.64800 D41 1.67104 -0.00016 0.00000 0.10147 0.10216 1.77321 D42 -2.76046 0.00127 0.00000 0.08128 0.08072 -2.67974 D43 -0.08690 -0.00167 0.00000 0.02780 0.02799 -0.05892 Item Value Threshold Converged? Maximum Force 0.018068 0.000450 NO RMS Force 0.003784 0.000300 NO Maximum Displacement 0.348237 0.001800 NO RMS Displacement 0.099960 0.001200 NO Predicted change in Energy=-1.029466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535175 0.810795 -0.240465 2 6 0 -1.169793 0.768961 0.065329 3 6 0 -2.656528 3.187983 0.285199 4 6 0 -3.267845 2.000923 -0.132073 5 1 0 -3.006844 -0.053996 -0.732564 6 1 0 -4.283543 2.032181 -0.555222 7 6 0 -0.513242 2.160970 -1.376824 8 1 0 0.510214 2.093148 -0.984582 9 1 0 -0.761993 1.438494 -2.165422 10 6 0 -1.236481 3.353891 -1.282232 11 1 0 -0.777553 4.249229 -0.834840 12 1 0 -2.005806 3.560798 -2.044695 13 1 0 -3.215697 4.134794 0.236812 14 1 0 -0.581113 -0.118598 -0.203336 15 1 0 -1.864059 3.176893 1.049726 16 1 0 -0.727571 1.374086 0.868274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399831 0.000000 3 C 2.437636 2.847874 0.000000 4 C 1.401770 2.441008 1.398905 0.000000 5 H 1.101135 2.165329 3.415990 2.156711 0.000000 6 H 2.155840 3.417052 2.165494 1.100760 2.452252 7 C 2.683747 2.109160 2.900130 3.027022 3.396939 8 H 3.387113 2.382899 3.583192 3.874146 4.128370 9 H 2.691401 2.364493 3.557459 3.275688 3.052862 10 C 3.039609 2.915858 2.121532 2.698116 3.879434 11 H 3.907089 3.616133 2.431312 3.427873 4.847467 12 H 3.331366 3.597982 2.447619 2.772017 3.973726 13 H 3.426350 3.942583 1.100665 2.166149 4.304564 14 H 2.164141 1.098402 3.934398 3.422861 2.483632 15 H 2.777302 2.692430 1.101195 2.179488 3.862791 16 H 2.194090 1.098388 2.711286 2.801180 3.130046 6 7 8 9 10 6 H 0.000000 7 C 3.860931 0.000000 8 H 4.813333 1.098142 0.000000 9 H 3.917464 1.098060 1.855119 0.000000 10 C 3.400007 1.398243 2.174629 2.161922 0.000000 11 H 4.157578 2.173576 2.515840 3.109810 1.101092 12 H 3.121424 2.152514 3.099708 2.462888 1.102734 13 H 2.487688 3.715248 4.420694 4.365939 2.614307 14 H 4.296238 2.564783 2.587114 2.511381 3.694821 15 H 3.120917 2.957186 3.309091 3.817559 2.421406 16 H 3.886433 2.388638 2.341418 3.034575 2.967034 11 12 13 14 15 11 H 0.000000 12 H 1.856419 0.000000 13 H 2.665723 2.645483 0.000000 14 H 4.417612 4.354114 5.022560 0.000000 15 H 2.425281 3.121364 1.845353 3.751850 0.000000 16 H 3.342086 3.860179 3.769751 1.843341 2.138841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264548 0.662807 0.302068 2 6 0 -0.423496 1.413392 -0.527860 3 6 0 -0.339806 -1.433251 -0.530677 4 6 0 -1.224357 -0.738386 0.300990 5 1 0 -1.845598 1.171497 1.086997 6 1 0 -1.764041 -1.279391 1.093283 7 6 0 1.417609 0.738141 0.248620 8 1 0 1.957390 1.316629 -0.512895 9 1 0 1.204003 1.275877 1.181866 10 6 0 1.472208 -0.659018 0.255498 11 1 0 2.079566 -1.196134 -0.489503 12 1 0 1.353340 -1.182201 1.218915 13 1 0 -0.231420 -2.523058 -0.420969 14 1 0 -0.340139 2.498129 -0.376583 15 1 0 -0.102457 -1.061014 -1.539505 16 1 0 -0.136307 1.077551 -1.533440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2929854 3.8756871 2.4580068 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9040731379 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995835 0.004070 0.000448 0.091082 Ang= 10.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113086042520 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.006785714 0.011094456 0.005969836 2 6 -0.012367702 0.005943100 -0.009545120 3 6 -0.000690785 -0.010361101 -0.008602711 4 6 0.013810538 -0.000305962 0.002259827 5 1 0.000458738 0.000097880 0.000602571 6 1 -0.000163307 0.000081264 0.001117531 7 6 -0.007461655 0.002357919 0.007482507 8 1 0.000784347 0.001826821 0.000006936 9 1 0.000870052 0.000970047 -0.002993728 10 6 -0.000411515 -0.007530490 0.003392061 11 1 -0.000635289 -0.002356149 0.001198286 12 1 -0.000315062 -0.000114453 0.003003621 13 1 0.001400728 -0.001203054 -0.002634306 14 1 -0.000671625 -0.000885724 -0.000091299 15 1 0.000862643 -0.000777967 -0.002165503 16 1 -0.002255821 0.001163413 0.000999492 ------------------------------------------------------------------- Cartesian Forces: Max 0.013810538 RMS 0.004799334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015655609 RMS 0.003515395 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09928 -0.00342 0.00336 0.00587 0.01463 Eigenvalues --- 0.01543 0.01791 0.01888 0.02275 0.02666 Eigenvalues --- 0.03114 0.03171 0.03500 0.03839 0.04018 Eigenvalues --- 0.04240 0.04591 0.04794 0.05125 0.05802 Eigenvalues --- 0.06544 0.06891 0.07320 0.09291 0.10802 Eigenvalues --- 0.11346 0.12311 0.12547 0.29518 0.29918 Eigenvalues --- 0.38299 0.38588 0.38709 0.38743 0.39430 Eigenvalues --- 0.40601 0.41259 0.42126 0.43049 0.43210 Eigenvalues --- 0.45992 0.75350 Eigenvectors required to have negative eigenvalues: R8 R4 D25 R14 D24 1 0.67761 0.54453 0.15672 -0.14165 0.14134 D6 D42 D40 D3 R1 1 -0.14034 -0.13948 0.13701 -0.12470 -0.10003 RFO step: Lambda0=5.012305304D-04 Lambda=-6.00027051D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10076997 RMS(Int)= 0.00618051 Iteration 2 RMS(Cart)= 0.00703786 RMS(Int)= 0.00170886 Iteration 3 RMS(Cart)= 0.00002486 RMS(Int)= 0.00170868 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00170868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64530 -0.01566 0.00000 -0.05965 -0.06107 2.58423 R2 2.64896 -0.01462 0.00000 -0.01084 -0.01152 2.63744 R3 2.08084 -0.00054 0.00000 0.00378 0.00378 2.08462 R4 3.98573 -0.00536 0.00000 0.08579 0.08493 4.07066 R5 2.07568 0.00038 0.00000 0.00412 0.00412 2.07980 R6 2.07565 0.00046 0.00000 0.00433 0.00433 2.07998 R7 2.64355 -0.01440 0.00000 -0.06573 -0.06498 2.57857 R8 4.00911 -0.01163 0.00000 -0.03332 -0.03206 3.97706 R9 2.07996 -0.00163 0.00000 -0.00516 -0.00516 2.07479 R10 2.08096 -0.00087 0.00000 -0.00376 -0.00376 2.07720 R11 2.08014 -0.00028 0.00000 0.00364 0.00364 2.08378 R12 2.07519 0.00062 0.00000 0.00858 0.00858 2.08376 R13 2.07503 0.00131 0.00000 0.00429 0.00429 2.07932 R14 2.64230 -0.01197 0.00000 -0.06719 -0.06639 2.57590 R15 2.08076 -0.00169 0.00000 -0.00196 -0.00196 2.07881 R16 2.08386 -0.00188 0.00000 -0.00793 -0.00793 2.07593 A1 2.11565 -0.00072 0.00000 0.01787 0.01651 2.13216 A2 2.08514 0.00000 0.00000 -0.00812 -0.00732 2.07782 A3 2.06855 0.00078 0.00000 -0.00804 -0.00779 2.06077 A4 1.70574 0.00370 0.00000 0.08757 0.08314 1.78888 A5 2.08687 -0.00046 0.00000 0.00850 0.00823 2.09510 A6 2.13640 -0.00172 0.00000 -0.01538 -0.01254 2.12387 A7 1.77136 -0.00100 0.00000 -0.02195 -0.01925 1.75211 A8 1.58171 -0.00088 0.00000 -0.08990 -0.09007 1.49164 A9 1.99128 0.00137 0.00000 0.01322 0.01108 2.00235 A10 1.70973 0.00360 0.00000 0.05128 0.04940 1.75913 A11 2.08843 -0.00011 0.00000 0.01618 0.01513 2.10357 A12 2.10950 -0.00053 0.00000 0.00225 0.00400 2.11350 A13 1.81347 -0.00286 0.00000 -0.04162 -0.03985 1.77362 A14 1.60284 -0.00233 0.00000 -0.10357 -0.10443 1.49840 A15 1.98754 0.00124 0.00000 0.02203 0.01754 2.00508 A16 2.11192 -0.00099 0.00000 -0.00076 -0.00034 2.11159 A17 2.06766 0.00087 0.00000 -0.00462 -0.00517 2.06249 A18 2.08725 0.00021 0.00000 0.00171 0.00129 2.08854 A19 1.57592 0.00265 0.00000 0.02898 0.02891 1.60483 A20 1.55709 0.00300 0.00000 0.03027 0.03344 1.59054 A21 1.93457 -0.00418 0.00000 -0.04790 -0.05272 1.88185 A22 2.01199 0.00052 0.00000 0.00667 0.00579 2.01778 A23 2.10668 -0.00090 0.00000 -0.03597 -0.03609 2.07058 A24 2.08604 -0.00005 0.00000 0.02691 0.02841 2.11445 A25 1.90655 -0.00016 0.00000 0.05046 0.04645 1.95300 A26 1.61318 -0.00078 0.00000 -0.11141 -0.10898 1.50421 A27 1.62937 -0.00082 0.00000 -0.01621 -0.01744 1.61193 A28 2.10091 -0.00044 0.00000 -0.00090 -0.00128 2.09963 A29 2.06481 0.00114 0.00000 0.04670 0.04732 2.11213 A30 2.00330 0.00017 0.00000 -0.01111 -0.01417 1.98913 D1 -1.05972 -0.00031 0.00000 0.04538 0.05016 -1.00956 D2 -2.94380 -0.00132 0.00000 0.01276 0.01491 -2.92888 D3 0.61048 0.00070 0.00000 -0.00864 -0.00760 0.60287 D4 1.90123 0.00016 0.00000 0.05558 0.05865 1.95988 D5 0.01715 -0.00085 0.00000 0.02297 0.02340 0.04055 D6 -2.71176 0.00117 0.00000 0.00157 0.00089 -2.71087 D7 0.00080 0.00004 0.00000 0.05381 0.05452 0.05532 D8 2.94824 0.00060 0.00000 0.03249 0.03142 2.97966 D9 -2.96181 -0.00035 0.00000 0.04374 0.04609 -2.91572 D10 -0.01437 0.00021 0.00000 0.02242 0.02299 0.00862 D11 3.06832 -0.00104 0.00000 -0.22122 -0.22211 2.84621 D12 -1.20291 -0.00056 0.00000 -0.21493 -0.21517 -1.41808 D13 0.91718 -0.00020 0.00000 -0.18269 -0.18235 0.73483 D14 -1.07864 -0.00062 0.00000 -0.18994 -0.19083 -1.26947 D15 0.93332 -0.00014 0.00000 -0.18365 -0.18389 0.74943 D16 3.05341 0.00022 0.00000 -0.15141 -0.15107 2.90234 D17 0.92428 0.00048 0.00000 -0.19927 -0.19824 0.72603 D18 2.93624 0.00096 0.00000 -0.19299 -0.19131 2.74493 D19 -1.22686 0.00132 0.00000 -0.16074 -0.15848 -1.38534 D20 1.06414 0.00045 0.00000 -0.07346 -0.07671 0.98743 D21 -1.88115 -0.00018 0.00000 -0.05121 -0.05255 -1.93370 D22 3.00196 -0.00065 0.00000 -0.08374 -0.08570 2.91626 D23 0.05667 -0.00129 0.00000 -0.06149 -0.06154 -0.00488 D24 -0.62821 0.00109 0.00000 0.01698 0.01588 -0.61233 D25 2.70968 0.00046 0.00000 0.03923 0.04004 2.74972 D26 -0.92369 -0.00004 0.00000 -0.08123 -0.08340 -1.00709 D27 -3.07784 0.00084 0.00000 -0.04473 -0.04476 -3.12260 D28 1.19810 0.00080 0.00000 -0.02296 -0.02500 1.17309 D29 -3.07606 -0.00037 0.00000 -0.10491 -0.10478 3.10234 D30 1.05298 0.00050 0.00000 -0.06841 -0.06614 0.98684 D31 -0.95428 0.00046 0.00000 -0.04664 -0.04638 -1.00066 D32 1.19720 -0.00056 0.00000 -0.09164 -0.09446 1.10274 D33 -0.95695 0.00032 0.00000 -0.05515 -0.05582 -1.01276 D34 -2.96420 0.00028 0.00000 -0.03337 -0.03606 -3.00026 D35 0.00234 0.00025 0.00000 0.15704 0.15633 0.15867 D36 1.83258 -0.00108 0.00000 0.05047 0.04931 1.88188 D37 -1.82979 0.00080 0.00000 0.12076 0.11987 -1.70991 D38 -1.80306 0.00027 0.00000 0.17274 0.17295 -1.63011 D39 0.02718 -0.00106 0.00000 0.06617 0.06593 0.09310 D40 2.64800 0.00082 0.00000 0.13646 0.13650 2.78449 D41 1.77321 0.00126 0.00000 0.17718 0.17658 1.94978 D42 -2.67974 -0.00007 0.00000 0.07061 0.06955 -2.61019 D43 -0.05892 0.00181 0.00000 0.14090 0.14012 0.08120 Item Value Threshold Converged? Maximum Force 0.015656 0.000450 NO RMS Force 0.003515 0.000300 NO Maximum Displacement 0.489983 0.001800 NO RMS Displacement 0.101450 0.001200 NO Predicted change in Energy=-4.561261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574808 0.819900 -0.213561 2 6 0 -1.228377 0.740628 0.012121 3 6 0 -2.646061 3.173577 0.261619 4 6 0 -3.284802 2.011773 -0.061082 5 1 0 -3.090775 -0.035498 -0.681507 6 1 0 -4.331269 2.042313 -0.407340 7 6 0 -0.439374 2.204796 -1.356762 8 1 0 0.527276 2.234346 -0.827029 9 1 0 -0.502705 1.490570 -2.191385 10 6 0 -1.246519 3.302016 -1.304902 11 1 0 -0.897573 4.225256 -0.819114 12 1 0 -2.032916 3.462204 -2.055035 13 1 0 -3.164312 4.137594 0.174768 14 1 0 -0.667890 -0.151323 -0.306557 15 1 0 -1.775497 3.175294 0.932715 16 1 0 -0.737427 1.337105 0.796137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367513 0.000000 3 C 2.402222 2.826893 0.000000 4 C 1.395673 2.418688 1.364520 0.000000 5 H 1.103133 2.133546 3.374229 2.147997 0.000000 6 H 2.148721 3.390910 2.137098 1.102687 2.435424 7 C 2.790147 2.154101 2.902958 3.132492 3.536214 8 H 3.464091 2.453097 3.483874 3.894631 4.273601 9 H 2.941971 2.438124 3.666567 3.542584 3.362547 10 C 3.019318 2.880206 2.104567 2.714114 3.863794 11 H 3.843990 3.597640 2.308944 3.342601 4.794069 12 H 3.265953 3.511039 2.413739 2.765288 3.903789 13 H 3.391962 3.913269 1.097932 2.142256 4.260670 14 H 2.142022 1.100581 3.910364 3.404037 2.454461 15 H 2.738746 2.659781 1.099206 2.149283 3.826860 16 H 2.159388 1.100681 2.702078 2.771123 3.099309 6 7 8 9 10 6 H 0.000000 7 C 4.009320 0.000000 8 H 4.880417 1.102680 0.000000 9 H 4.259711 1.100329 1.864277 0.000000 10 C 3.450819 1.363109 2.124766 2.149523 0.000000 11 H 4.089628 2.140391 2.448260 3.085054 1.100057 12 H 3.164398 2.146634 3.093576 2.499496 1.098535 13 H 2.467963 3.675130 4.272443 4.437292 2.562331 14 H 4.271129 2.589681 2.718590 2.505130 3.641024 15 H 3.100219 2.822906 3.047104 3.770715 2.302782 16 H 3.855045 2.340234 2.244813 3.000655 2.921372 11 12 13 14 15 11 H 0.000000 12 H 1.843571 0.000000 13 H 2.476608 2.590025 0.000000 14 H 4.412473 4.240054 4.985841 0.000000 15 H 2.223077 3.012512 1.851839 3.718733 0.000000 16 H 3.313019 3.784643 3.757474 1.853696 2.115463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187984 0.817871 0.281966 2 6 0 -0.235844 1.458266 -0.461953 3 6 0 -0.527357 -1.353213 -0.505840 4 6 0 -1.356673 -0.566927 0.239749 5 1 0 -1.733179 1.383896 1.056097 6 1 0 -2.033173 -1.031658 0.976154 7 6 0 1.583958 0.511609 0.195554 8 1 0 2.138562 0.882657 -0.682307 9 1 0 1.621347 1.153996 1.088115 10 6 0 1.344366 -0.826265 0.299257 11 1 0 1.774010 -1.525470 -0.433303 12 1 0 1.107438 -1.285423 1.268699 13 1 0 -0.525504 -2.443295 -0.374792 14 1 0 0.004590 2.512937 -0.259123 15 1 0 -0.123756 -1.002131 -1.466102 16 1 0 0.046869 1.106439 -1.465840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4612201 3.8040149 2.4243282 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2788643978 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997403 0.000659 0.002966 0.071960 Ang= 8.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113766462081 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003831563 -0.010816582 -0.003162971 2 6 0.009929549 -0.005982990 0.005449718 3 6 0.000134300 0.011265047 0.012034400 4 6 -0.010136617 -0.003035380 -0.007079876 5 1 -0.000834331 0.000165962 -0.000498784 6 1 -0.000579599 -0.000587767 0.000235183 7 6 0.009968942 -0.005962126 -0.003928485 8 1 -0.000562987 -0.003245786 -0.000541532 9 1 -0.001725528 -0.001557824 0.003048729 10 6 -0.002537592 0.016632794 -0.009772908 11 1 0.001726225 0.001790113 0.000628177 12 1 -0.001577716 -0.001196173 -0.000991536 13 1 -0.000781971 0.001031215 0.000535802 14 1 -0.000105191 0.000586825 0.000819622 15 1 0.000863806 0.000545400 0.003185026 16 1 0.000050272 0.000367271 0.000039434 ------------------------------------------------------------------- Cartesian Forces: Max 0.016632794 RMS 0.005247859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017366018 RMS 0.003543488 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10050 -0.00245 0.00425 0.00594 0.01500 Eigenvalues --- 0.01575 0.01812 0.01877 0.02285 0.02661 Eigenvalues --- 0.03160 0.03456 0.03513 0.03765 0.04005 Eigenvalues --- 0.04239 0.04532 0.04785 0.05142 0.05838 Eigenvalues --- 0.06700 0.06928 0.07353 0.09237 0.10797 Eigenvalues --- 0.11340 0.12298 0.12587 0.29560 0.30093 Eigenvalues --- 0.38465 0.38589 0.38710 0.38748 0.39686 Eigenvalues --- 0.40598 0.41260 0.42146 0.43095 0.43213 Eigenvalues --- 0.46670 0.76030 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D40 R14 1 0.67288 0.54724 0.15611 0.14899 -0.14111 D24 D6 D42 D3 R1 1 0.13909 -0.13805 -0.13183 -0.12417 -0.10427 RFO step: Lambda0=3.550019997D-04 Lambda=-4.60646133D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09077336 RMS(Int)= 0.00622910 Iteration 2 RMS(Cart)= 0.00805728 RMS(Int)= 0.00193313 Iteration 3 RMS(Cart)= 0.00002975 RMS(Int)= 0.00193297 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00193297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58423 0.01023 0.00000 0.02750 0.02959 2.61381 R2 2.63744 0.01157 0.00000 0.00553 0.00692 2.64436 R3 2.08462 0.00047 0.00000 -0.00148 -0.00148 2.08314 R4 4.07066 0.00467 0.00000 -0.03145 -0.03197 4.03870 R5 2.07980 -0.00077 0.00000 -0.00390 -0.00390 2.07589 R6 2.07998 0.00025 0.00000 -0.00082 -0.00082 2.07916 R7 2.57857 0.01629 0.00000 0.05871 0.05808 2.63665 R8 3.97706 0.01080 0.00000 -0.01539 -0.01557 3.96149 R9 2.07479 0.00123 0.00000 0.00109 0.00109 2.07588 R10 2.07720 0.00263 0.00000 0.00531 0.00531 2.08251 R11 2.08378 0.00046 0.00000 -0.00183 -0.00183 2.08195 R12 2.08376 -0.00084 0.00000 -0.00610 -0.00610 2.07767 R13 2.07932 -0.00120 0.00000 -0.00613 -0.00613 2.07319 R14 2.57590 0.01737 0.00000 0.07194 0.07017 2.64607 R15 2.07881 0.00233 0.00000 0.00160 0.00160 2.08040 R16 2.07593 0.00163 0.00000 -0.00028 -0.00028 2.07565 A1 2.13216 0.00024 0.00000 -0.01885 -0.02152 2.11064 A2 2.07782 0.00068 0.00000 0.01778 0.01928 2.09710 A3 2.06077 -0.00093 0.00000 0.00191 0.00310 2.06387 A4 1.78888 -0.00304 0.00000 -0.04241 -0.04346 1.74542 A5 2.09510 -0.00026 0.00000 -0.01142 -0.01035 2.08475 A6 2.12387 0.00088 0.00000 -0.00807 -0.00850 2.11537 A7 1.75211 0.00133 0.00000 0.02594 0.02635 1.77847 A8 1.49164 0.00108 0.00000 0.02954 0.02923 1.52087 A9 2.00235 -0.00027 0.00000 0.01683 0.01617 2.01853 A10 1.75913 -0.00393 0.00000 -0.06946 -0.07444 1.68469 A11 2.10357 0.00081 0.00000 -0.01620 -0.01589 2.08768 A12 2.11350 -0.00028 0.00000 -0.00063 -0.00034 2.11316 A13 1.77362 0.00087 0.00000 -0.02076 -0.02195 1.75167 A14 1.49840 0.00358 0.00000 0.13176 0.13433 1.63273 A15 2.00508 -0.00064 0.00000 0.00570 0.00482 2.00990 A16 2.11159 0.00175 0.00000 0.00110 -0.00516 2.10643 A17 2.06249 -0.00121 0.00000 0.01338 0.01544 2.07793 A18 2.08854 -0.00028 0.00000 -0.00015 0.00151 2.09005 A19 1.60483 -0.00249 0.00000 -0.01147 -0.00907 1.59576 A20 1.59054 -0.00459 0.00000 -0.08028 -0.07771 1.51283 A21 1.88185 0.00523 0.00000 0.06998 0.06291 1.94476 A22 2.01778 -0.00074 0.00000 -0.01245 -0.01395 2.00383 A23 2.07058 0.00076 0.00000 0.00425 0.00508 2.07567 A24 2.11445 0.00056 0.00000 0.01473 0.01581 2.13026 A25 1.95300 -0.00350 0.00000 -0.10247 -0.10840 1.84460 A26 1.50421 0.00192 0.00000 0.06980 0.06981 1.57401 A27 1.61193 0.00143 0.00000 0.06406 0.06463 1.67656 A28 2.09963 0.00021 0.00000 -0.02703 -0.02308 2.07655 A29 2.11213 -0.00048 0.00000 -0.02677 -0.02693 2.08520 A30 1.98913 0.00053 0.00000 0.04960 0.04600 2.03514 D1 -1.00956 -0.00014 0.00000 0.00445 0.00522 -1.00434 D2 -2.92888 0.00045 0.00000 0.00692 0.00680 -2.92209 D3 0.60287 -0.00053 0.00000 0.01134 0.01121 0.61408 D4 1.95988 -0.00030 0.00000 0.01052 0.01163 1.97151 D5 0.04055 0.00029 0.00000 0.01300 0.01321 0.05377 D6 -2.71087 -0.00069 0.00000 0.01741 0.01763 -2.69325 D7 0.05532 -0.00074 0.00000 -0.01419 -0.01311 0.04221 D8 2.97966 0.00056 0.00000 0.06050 0.06186 3.04152 D9 -2.91572 -0.00073 0.00000 -0.02174 -0.02100 -2.93672 D10 0.00862 0.00056 0.00000 0.05295 0.05397 0.06259 D11 2.84621 0.00209 0.00000 -0.07937 -0.08036 2.76584 D12 -1.41808 0.00104 0.00000 -0.09607 -0.09611 -1.51419 D13 0.73483 0.00104 0.00000 -0.09569 -0.09787 0.63696 D14 -1.26947 0.00119 0.00000 -0.09742 -0.09788 -1.36735 D15 0.74943 0.00014 0.00000 -0.11412 -0.11363 0.63580 D16 2.90234 0.00015 0.00000 -0.11375 -0.11539 2.78695 D17 0.72603 0.00109 0.00000 -0.07553 -0.07538 0.65065 D18 2.74493 0.00004 0.00000 -0.09223 -0.09112 2.65381 D19 -1.38534 0.00004 0.00000 -0.09186 -0.09288 -1.47823 D20 0.98743 0.00225 0.00000 0.11716 0.11754 1.10497 D21 -1.93370 0.00105 0.00000 0.03971 0.04035 -1.89335 D22 2.91626 0.00092 0.00000 0.03595 0.03632 2.95258 D23 -0.00488 -0.00029 0.00000 -0.04150 -0.04087 -0.04574 D24 -0.61233 0.00046 0.00000 0.00330 0.00435 -0.60798 D25 2.74972 -0.00074 0.00000 -0.07415 -0.07284 2.67688 D26 -1.00709 0.00056 0.00000 -0.18607 -0.18093 -1.18802 D27 -3.12260 0.00009 0.00000 -0.16961 -0.16459 2.99600 D28 1.17309 -0.00039 0.00000 -0.21690 -0.21543 0.95766 D29 3.10234 0.00085 0.00000 -0.13426 -0.13252 2.96981 D30 0.98684 0.00038 0.00000 -0.11780 -0.11618 0.87066 D31 -1.00066 -0.00010 0.00000 -0.16509 -0.16702 -1.16768 D32 1.10274 0.00080 0.00000 -0.16521 -0.16417 0.93856 D33 -1.01276 0.00033 0.00000 -0.14875 -0.14783 -1.16059 D34 -3.00026 -0.00016 0.00000 -0.19604 -0.19867 3.08425 D35 0.15867 0.00064 0.00000 0.16440 0.16516 0.32383 D36 1.88188 0.00087 0.00000 0.17203 0.17279 2.05467 D37 -1.70991 0.00167 0.00000 0.17349 0.17427 -1.53564 D38 -1.63011 0.00005 0.00000 0.13241 0.13304 -1.49707 D39 0.09310 0.00029 0.00000 0.14003 0.14066 0.23377 D40 2.78449 0.00109 0.00000 0.14150 0.14214 2.92664 D41 1.94978 -0.00126 0.00000 0.11868 0.11802 2.06780 D42 -2.61019 -0.00103 0.00000 0.12631 0.12564 -2.48455 D43 0.08120 -0.00023 0.00000 0.12777 0.12712 0.20832 Item Value Threshold Converged? Maximum Force 0.017366 0.000450 NO RMS Force 0.003543 0.000300 NO Maximum Displacement 0.389625 0.001800 NO RMS Displacement 0.092842 0.001200 NO Predicted change in Energy=-3.419263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572626 0.819605 -0.270712 2 6 0 -1.221055 0.714786 0.003920 3 6 0 -2.566480 3.177247 0.311829 4 6 0 -3.250172 2.031474 -0.096228 5 1 0 -3.100278 -0.004922 -0.777582 6 1 0 -4.302469 2.106709 -0.413714 7 6 0 -0.458857 2.226975 -1.299883 8 1 0 0.462497 2.313239 -0.706197 9 1 0 -0.434450 1.453963 -2.077992 10 6 0 -1.324446 3.325363 -1.370433 11 1 0 -0.968201 4.308193 -1.025294 12 1 0 -2.134223 3.328493 -2.112524 13 1 0 -3.069926 4.152798 0.272271 14 1 0 -0.668954 -0.173426 -0.332233 15 1 0 -1.720829 3.114644 1.015671 16 1 0 -0.762562 1.275411 0.832185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383169 0.000000 3 C 2.428553 2.822888 0.000000 4 C 1.399336 2.420953 1.395256 0.000000 5 H 1.102351 2.158751 3.405577 2.152584 0.000000 6 H 2.160889 3.406902 2.164745 1.101719 2.456959 7 C 2.740056 2.137186 2.818282 3.046054 3.497323 8 H 3.410655 2.427687 3.310225 3.772978 4.251157 9 H 2.870622 2.345099 3.636827 3.491303 3.305458 10 C 3.007684 2.952058 2.096329 2.646916 3.820451 11 H 3.913288 3.746438 2.370957 3.354699 4.817683 12 H 3.143086 3.484922 2.467228 2.644437 3.718465 13 H 3.413549 3.912833 1.098509 2.160624 4.288327 14 H 2.147991 1.098515 3.904156 3.402935 2.477512 15 H 2.765420 2.651931 1.102016 2.179098 3.853612 16 H 2.168058 1.100244 2.672428 2.760758 3.113762 6 7 8 9 10 6 H 0.000000 7 C 3.946278 0.000000 8 H 4.778399 1.099453 0.000000 9 H 4.261158 1.097085 1.850592 0.000000 10 C 3.356940 1.400242 2.158418 2.189719 0.000000 11 H 4.042017 2.160162 2.475593 3.088639 1.100902 12 H 3.013304 2.163465 3.122731 2.530669 1.098385 13 H 2.485200 3.605294 4.101144 4.444455 2.535710 14 H 4.290464 2.596616 2.757451 2.398137 3.707972 15 H 3.118323 2.782503 2.893785 3.739437 2.427965 16 H 3.843730 2.354448 2.223618 2.934053 3.060971 11 12 13 14 15 11 H 0.000000 12 H 1.871227 0.000000 13 H 2.474888 2.691146 0.000000 14 H 4.544755 4.192838 4.984607 0.000000 15 H 2.481240 3.162631 1.857544 3.706035 0.000000 16 H 3.562343 3.842904 3.730521 1.861118 2.082000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369817 0.405352 0.330981 2 6 0 -0.708024 1.331939 -0.454273 3 6 0 -0.042664 -1.408059 -0.589931 4 6 0 -1.061456 -0.957183 0.250018 5 1 0 -2.037360 0.742019 1.141054 6 1 0 -1.538211 -1.656520 0.955296 7 6 0 1.308342 0.953683 0.144688 8 1 0 1.696539 1.401959 -0.781135 9 1 0 1.131688 1.664484 0.961481 10 6 0 1.524947 -0.409590 0.379732 11 1 0 2.257025 -0.948197 -0.241518 12 1 0 1.326910 -0.824122 1.377427 13 1 0 0.305986 -2.446793 -0.511204 14 1 0 -0.813508 2.402403 -0.231309 15 1 0 0.154114 -0.919930 -1.558149 16 1 0 -0.391154 1.087850 -1.479237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640593 3.8700996 2.4810535 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2300732487 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986972 -0.004405 -0.000574 -0.160833 Ang= -18.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.114324112458 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005700204 0.006698834 0.001421855 2 6 0.001676348 0.004071383 -0.004031972 3 6 -0.002468286 -0.006285817 -0.010825239 4 6 0.005429725 0.000338677 0.005799522 5 1 0.000791672 0.000205690 0.000376512 6 1 0.001512523 0.000320180 -0.001180632 7 6 -0.007884941 0.006266432 0.002087201 8 1 0.001663745 0.001563943 -0.001816191 9 1 -0.002317138 0.001391243 -0.002103474 10 6 0.008540057 -0.014600173 0.009551973 11 1 -0.001747349 -0.000460954 0.000186880 12 1 0.000955652 0.001524392 -0.000627692 13 1 -0.000794144 -0.000128578 0.001417075 14 1 0.000828989 0.000005296 0.001257162 15 1 -0.000377121 0.000582119 -0.002412491 16 1 -0.000109530 -0.001492665 0.000899512 ------------------------------------------------------------------- Cartesian Forces: Max 0.014600173 RMS 0.004257906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014308685 RMS 0.002370150 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10070 -0.00100 0.00427 0.00622 0.01517 Eigenvalues --- 0.01567 0.01820 0.01902 0.02322 0.02664 Eigenvalues --- 0.03162 0.03477 0.03675 0.03911 0.03981 Eigenvalues --- 0.04245 0.04593 0.04773 0.05136 0.05885 Eigenvalues --- 0.06824 0.07051 0.07338 0.09302 0.10752 Eigenvalues --- 0.11423 0.12327 0.12585 0.29592 0.30284 Eigenvalues --- 0.38509 0.38588 0.38710 0.38750 0.39757 Eigenvalues --- 0.40596 0.41261 0.42149 0.43124 0.43208 Eigenvalues --- 0.46926 0.76043 Eigenvectors required to have negative eigenvalues: R8 R4 D25 R14 D6 1 0.66976 0.54806 0.15596 -0.14096 -0.14073 D40 D42 D24 D3 R1 1 0.13963 -0.13898 0.13702 -0.12769 -0.10950 RFO step: Lambda0=1.281215238D-04 Lambda=-3.26905758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08978422 RMS(Int)= 0.00454820 Iteration 2 RMS(Cart)= 0.00563619 RMS(Int)= 0.00148857 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00148855 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61381 0.00130 0.00000 -0.00606 -0.00537 2.60844 R2 2.64436 -0.00744 0.00000 -0.00438 -0.00308 2.64128 R3 2.08314 -0.00071 0.00000 -0.00030 -0.00030 2.08284 R4 4.03870 -0.00238 0.00000 -0.00558 -0.00592 4.03277 R5 2.07589 0.00003 0.00000 0.00083 0.00083 2.07672 R6 2.07916 -0.00013 0.00000 0.00035 0.00035 2.07951 R7 2.63665 -0.00928 0.00000 -0.02071 -0.02005 2.61661 R8 3.96149 -0.00575 0.00000 0.02454 0.02399 3.98548 R9 2.07588 0.00020 0.00000 0.00063 0.00063 2.07651 R10 2.08251 -0.00186 0.00000 -0.00204 -0.00204 2.08047 R11 2.08195 -0.00108 0.00000 0.00033 0.00033 2.08228 R12 2.07767 0.00054 0.00000 0.00119 0.00119 2.07886 R13 2.07319 0.00046 0.00000 0.00317 0.00317 2.07636 R14 2.64607 -0.01431 0.00000 -0.02401 -0.02530 2.62077 R15 2.08040 -0.00092 0.00000 -0.00090 -0.00090 2.07950 R16 2.07565 -0.00028 0.00000 0.00159 0.00159 2.07724 A1 2.11064 0.00057 0.00000 0.00882 0.00724 2.11788 A2 2.09710 -0.00090 0.00000 -0.00917 -0.00835 2.08875 A3 2.06387 0.00023 0.00000 -0.00101 -0.00036 2.06351 A4 1.74542 0.00005 0.00000 0.00262 0.00044 1.74586 A5 2.08475 0.00042 0.00000 0.00654 0.00743 2.09218 A6 2.11537 -0.00013 0.00000 0.00241 0.00183 2.11721 A7 1.77847 0.00042 0.00000 -0.00572 -0.00429 1.77418 A8 1.52087 0.00062 0.00000 0.00713 0.00727 1.52814 A9 2.01853 -0.00072 0.00000 -0.01085 -0.01094 2.00759 A10 1.68469 0.00186 0.00000 0.04354 0.03969 1.72438 A11 2.08768 -0.00062 0.00000 0.00401 0.00422 2.09190 A12 2.11316 0.00035 0.00000 0.00061 0.00097 2.11413 A13 1.75167 0.00158 0.00000 0.01485 0.01628 1.76795 A14 1.63273 -0.00298 0.00000 -0.05788 -0.05696 1.57578 A15 2.00990 0.00006 0.00000 -0.00580 -0.00599 2.00392 A16 2.10643 -0.00023 0.00000 0.00952 0.00772 2.11415 A17 2.07793 0.00001 0.00000 -0.00978 -0.00916 2.06878 A18 2.09005 0.00004 0.00000 -0.00358 -0.00293 2.08711 A19 1.59576 0.00107 0.00000 -0.01674 -0.01426 1.58150 A20 1.51283 0.00302 0.00000 0.03901 0.04239 1.55522 A21 1.94476 -0.00223 0.00000 -0.00901 -0.01580 1.92895 A22 2.00383 0.00111 0.00000 0.00600 0.00585 2.00968 A23 2.07567 0.00044 0.00000 0.01083 0.01173 2.08739 A24 2.13026 -0.00214 0.00000 -0.02161 -0.02177 2.10849 A25 1.84460 0.00423 0.00000 0.06367 0.05642 1.90102 A26 1.57401 -0.00131 0.00000 -0.00715 -0.00491 1.56910 A27 1.67656 -0.00224 0.00000 -0.05659 -0.05408 1.62248 A28 2.07655 0.00043 0.00000 0.01239 0.01279 2.08934 A29 2.08520 -0.00031 0.00000 0.00253 0.00377 2.08898 A30 2.03514 -0.00052 0.00000 -0.01671 -0.01770 2.01744 D1 -1.00434 0.00072 0.00000 -0.02141 -0.02000 -1.02434 D2 -2.92209 0.00002 0.00000 -0.01877 -0.01799 -2.94008 D3 0.61408 0.00146 0.00000 -0.01084 -0.01071 0.60338 D4 1.97151 0.00008 0.00000 -0.03110 -0.03019 1.94132 D5 0.05377 -0.00063 0.00000 -0.02846 -0.02818 0.02558 D6 -2.69325 0.00082 0.00000 -0.02054 -0.02089 -2.71414 D7 0.04221 0.00006 0.00000 -0.01722 -0.01693 0.02529 D8 3.04152 -0.00138 0.00000 -0.04852 -0.04886 2.99265 D9 -2.93672 0.00080 0.00000 -0.00693 -0.00613 -2.94284 D10 0.06259 -0.00064 0.00000 -0.03822 -0.03806 0.02452 D11 2.76584 -0.00031 0.00000 0.15170 0.15126 2.91710 D12 -1.51419 0.00075 0.00000 0.15861 0.15768 -1.35651 D13 0.63696 -0.00070 0.00000 0.15017 0.14906 0.78602 D14 -1.36735 0.00031 0.00000 0.15773 0.15794 -1.20941 D15 0.63580 0.00137 0.00000 0.16464 0.16437 0.80017 D16 2.78695 -0.00009 0.00000 0.15621 0.15575 2.94270 D17 0.65065 -0.00028 0.00000 0.14786 0.14807 0.79873 D18 2.65381 0.00078 0.00000 0.15478 0.15449 2.80830 D19 -1.47823 -0.00068 0.00000 0.14634 0.14588 -1.33235 D20 1.10497 -0.00286 0.00000 -0.04804 -0.04939 1.05558 D21 -1.89335 -0.00141 0.00000 -0.01604 -0.01664 -1.90999 D22 2.95258 0.00000 0.00000 -0.00220 -0.00320 2.94938 D23 -0.04574 0.00145 0.00000 0.02981 0.02955 -0.01619 D24 -0.60798 -0.00056 0.00000 -0.00680 -0.00679 -0.61477 D25 2.67688 0.00089 0.00000 0.02520 0.02597 2.70285 D26 -1.18802 0.00029 0.00000 0.16955 0.17151 -1.01651 D27 2.99600 -0.00045 0.00000 0.14817 0.14910 -3.13808 D28 0.95766 0.00036 0.00000 0.16910 0.16946 1.12712 D29 2.96981 0.00001 0.00000 0.14923 0.15010 3.11991 D30 0.87066 -0.00072 0.00000 0.12785 0.12769 0.99835 D31 -1.16768 0.00008 0.00000 0.14878 0.14804 -1.01964 D32 0.93856 0.00040 0.00000 0.16642 0.16717 1.10573 D33 -1.16059 -0.00034 0.00000 0.14504 0.14476 -1.01583 D34 3.08425 0.00047 0.00000 0.16597 0.16512 -3.03381 D35 0.32383 -0.00188 0.00000 -0.18721 -0.18808 0.13575 D36 2.05467 -0.00072 0.00000 -0.15257 -0.15336 1.90132 D37 -1.53564 -0.00181 0.00000 -0.16118 -0.16066 -1.69630 D38 -1.49707 -0.00198 0.00000 -0.16588 -0.16570 -1.66277 D39 0.23377 -0.00083 0.00000 -0.13124 -0.13098 0.10279 D40 2.92664 -0.00192 0.00000 -0.13985 -0.13827 2.78836 D41 2.06780 -0.00066 0.00000 -0.15441 -0.15598 1.91182 D42 -2.48455 0.00050 0.00000 -0.11977 -0.12126 -2.60580 D43 0.20832 -0.00059 0.00000 -0.12838 -0.12856 0.07977 Item Value Threshold Converged? Maximum Force 0.014309 0.000450 NO RMS Force 0.002370 0.000300 NO Maximum Displacement 0.298211 0.001800 NO RMS Displacement 0.089247 0.001200 NO Predicted change in Energy=-2.489623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556300 0.811566 -0.237934 2 6 0 -1.203923 0.742293 0.029604 3 6 0 -2.627662 3.176948 0.283502 4 6 0 -3.264504 2.008575 -0.099366 5 1 0 -3.060681 -0.039336 -0.724133 6 1 0 -4.305230 2.049049 -0.459117 7 6 0 -0.476543 2.195965 -1.353123 8 1 0 0.505085 2.194414 -0.856543 9 1 0 -0.592256 1.460290 -2.161003 10 6 0 -1.261599 3.338598 -1.315163 11 1 0 -0.858416 4.262930 -0.874720 12 1 0 -2.059857 3.475652 -2.058332 13 1 0 -3.157078 4.137199 0.212170 14 1 0 -0.632706 -0.149249 -0.264616 15 1 0 -1.793564 3.161423 1.001904 16 1 0 -0.747795 1.344234 0.829955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380325 0.000000 3 C 2.423225 2.831791 0.000000 4 C 1.397707 2.422002 1.384648 0.000000 5 H 1.102191 2.150957 3.398134 2.150771 0.000000 6 H 2.153844 3.400671 2.153572 1.101894 2.445504 7 C 2.735982 2.134052 2.875445 3.062637 3.474187 8 H 3.415702 2.411352 3.475511 3.849370 4.209734 9 H 2.824271 2.385040 3.614609 3.419338 3.225926 10 C 3.036867 2.924470 2.109025 2.694206 3.872526 11 H 3.898746 3.651310 2.377197 3.387115 4.835509 12 H 3.264606 3.544481 2.428130 2.727826 3.890614 13 H 3.409305 3.920909 1.098841 2.153981 4.281285 14 H 2.150370 1.098955 3.917125 3.407326 2.473520 15 H 2.764198 2.673056 1.100937 2.169220 3.850928 16 H 2.166751 1.100430 2.681669 2.763839 3.111092 6 7 8 9 10 6 H 0.000000 7 C 3.934422 0.000000 8 H 4.828893 1.100085 0.000000 9 H 4.126649 1.098762 1.855994 0.000000 10 C 3.414592 1.386854 2.154220 2.165989 0.000000 11 H 4.117587 2.155699 2.477545 3.095183 1.100425 12 H 3.103931 2.154483 3.108825 2.495211 1.099227 13 H 2.475732 3.661120 4.281121 4.401830 2.561903 14 H 4.284598 2.590225 2.671647 2.487677 3.696516 15 H 3.111338 2.865799 3.110099 3.786948 2.383941 16 H 3.848872 2.358994 2.266448 2.997247 2.973721 11 12 13 14 15 11 H 0.000000 12 H 1.861237 0.000000 13 H 2.545778 2.607052 0.000000 14 H 4.459876 4.288832 4.997341 0.000000 15 H 2.368446 3.087831 1.853373 3.729907 0.000000 16 H 3.381855 3.821865 3.739914 1.855215 2.103657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298435 0.614169 0.302263 2 6 0 -0.485307 1.405179 -0.484136 3 6 0 -0.281378 -1.418759 -0.537269 4 6 0 -1.210018 -0.780298 0.267246 5 1 0 -1.913667 1.077936 1.090448 6 1 0 -1.775930 -1.362433 1.012251 7 6 0 1.431459 0.768394 0.204845 8 1 0 1.916947 1.271035 -0.644768 9 1 0 1.297076 1.390395 1.100576 10 6 0 1.478861 -0.614321 0.300842 11 1 0 2.081783 -1.190513 -0.417088 12 1 0 1.305847 -1.098890 1.272211 13 1 0 -0.103461 -2.496534 -0.418103 14 1 0 -0.436872 2.488395 -0.305254 15 1 0 -0.005448 -1.010986 -1.521975 16 1 0 -0.177366 1.085406 -1.491044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3730537 3.8493341 2.4496439 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1360893304 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997211 0.003023 -0.001062 0.074568 Ang= 8.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112028307486 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001642531 0.000794100 -0.000152074 2 6 0.001254015 0.000797982 -0.000386195 3 6 -0.000986940 -0.001716614 -0.001535209 4 6 0.001044343 0.001074941 0.000758250 5 1 0.000082556 -0.000018597 0.000144621 6 1 0.000358171 0.000006332 -0.000372104 7 6 -0.001901670 0.002546403 0.000626552 8 1 0.000445673 0.000291131 -0.000740483 9 1 -0.001119027 0.000315754 -0.000166026 10 6 0.002879588 -0.004554211 0.000957444 11 1 -0.000714889 -0.000137574 0.000556925 12 1 0.000033573 0.000556475 -0.000036679 13 1 -0.000185176 0.000047535 0.000266429 14 1 0.000234440 0.000204796 0.000392306 15 1 0.000326089 0.000148121 -0.000767043 16 1 -0.000108213 -0.000356575 0.000453287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554211 RMS 0.001121097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004258316 RMS 0.000621809 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10168 0.00050 0.00253 0.00629 0.01481 Eigenvalues --- 0.01554 0.01808 0.01898 0.02326 0.02678 Eigenvalues --- 0.03168 0.03473 0.03599 0.03881 0.04010 Eigenvalues --- 0.04231 0.04552 0.04789 0.05151 0.05908 Eigenvalues --- 0.06868 0.07263 0.07408 0.09399 0.10880 Eigenvalues --- 0.11428 0.12321 0.12575 0.29702 0.30700 Eigenvalues --- 0.38542 0.38589 0.38712 0.38753 0.39880 Eigenvalues --- 0.40599 0.41262 0.42150 0.43145 0.43229 Eigenvalues --- 0.47289 0.76520 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D6 D40 1 0.67231 0.54764 0.15723 -0.13923 0.13921 D42 D24 R14 D3 R1 1 -0.13744 0.13576 -0.13551 -0.12631 -0.10711 RFO step: Lambda0=9.266093507D-07 Lambda=-6.81667574D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04419565 RMS(Int)= 0.00125555 Iteration 2 RMS(Cart)= 0.00141090 RMS(Int)= 0.00023412 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00023412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60844 0.00101 0.00000 0.00122 0.00116 2.60960 R2 2.64128 -0.00109 0.00000 0.00344 0.00349 2.64478 R3 2.08284 -0.00009 0.00000 -0.00067 -0.00067 2.08217 R4 4.03277 -0.00033 0.00000 -0.04475 -0.04479 3.98799 R5 2.07672 -0.00015 0.00000 -0.00098 -0.00098 2.07575 R6 2.07951 0.00009 0.00000 0.00118 0.00118 2.08069 R7 2.61661 -0.00223 0.00000 -0.01685 -0.01673 2.59988 R8 3.98548 -0.00112 0.00000 0.01358 0.01358 3.99906 R9 2.07651 0.00011 0.00000 -0.00044 -0.00044 2.07607 R10 2.08047 -0.00026 0.00000 0.00006 0.00006 2.08053 R11 2.08228 -0.00022 0.00000 -0.00031 -0.00031 2.08197 R12 2.07886 0.00006 0.00000 -0.00189 -0.00189 2.07697 R13 2.07636 0.00003 0.00000 0.00324 0.00324 2.07960 R14 2.62077 -0.00426 0.00000 -0.01846 -0.01851 2.60226 R15 2.07950 -0.00015 0.00000 -0.00180 -0.00180 2.07771 R16 2.07724 0.00007 0.00000 0.00208 0.00208 2.07932 A1 2.11788 -0.00002 0.00000 -0.00176 -0.00210 2.11577 A2 2.08875 -0.00008 0.00000 -0.00172 -0.00164 2.08711 A3 2.06351 0.00009 0.00000 0.00022 0.00025 2.06376 A4 1.74586 -0.00044 0.00000 -0.01510 -0.01556 1.73030 A5 2.09218 0.00008 0.00000 0.00881 0.00893 2.10111 A6 2.11721 0.00007 0.00000 -0.00751 -0.00746 2.10975 A7 1.77418 0.00021 0.00000 0.00794 0.00835 1.78253 A8 1.52814 0.00046 0.00000 0.02268 0.02265 1.55079 A9 2.00759 -0.00023 0.00000 -0.00732 -0.00752 2.00007 A10 1.72438 0.00008 0.00000 -0.01121 -0.01178 1.71260 A11 2.09190 -0.00015 0.00000 0.01336 0.01336 2.10526 A12 2.11413 0.00024 0.00000 -0.00377 -0.00402 2.11010 A13 1.76795 0.00036 0.00000 0.02363 0.02398 1.79193 A14 1.57578 -0.00070 0.00000 -0.02567 -0.02576 1.55001 A15 2.00392 0.00001 0.00000 -0.00468 -0.00451 1.99941 A16 2.11415 -0.00014 0.00000 -0.00274 -0.00282 2.11133 A17 2.06878 -0.00003 0.00000 -0.00374 -0.00374 2.06504 A18 2.08711 0.00013 0.00000 0.00549 0.00552 2.09263 A19 1.58150 0.00019 0.00000 -0.00153 -0.00141 1.58009 A20 1.55522 0.00053 0.00000 -0.00169 -0.00120 1.55402 A21 1.92895 -0.00035 0.00000 0.00694 0.00586 1.93482 A22 2.00968 0.00032 0.00000 0.00235 0.00233 2.01201 A23 2.08739 0.00007 0.00000 0.02502 0.02510 2.11249 A24 2.10849 -0.00051 0.00000 -0.02900 -0.02892 2.07957 A25 1.90102 0.00110 0.00000 0.00416 0.00313 1.90415 A26 1.56910 -0.00055 0.00000 0.00384 0.00421 1.57331 A27 1.62248 -0.00078 0.00000 -0.02382 -0.02359 1.59889 A28 2.08934 0.00009 0.00000 0.01732 0.01727 2.10661 A29 2.08898 0.00018 0.00000 -0.00737 -0.00730 2.08168 A30 2.01744 -0.00021 0.00000 -0.00334 -0.00342 2.01402 D1 -1.02434 0.00007 0.00000 -0.00476 -0.00436 -1.02870 D2 -2.94008 0.00008 0.00000 -0.00774 -0.00747 -2.94755 D3 0.60338 0.00036 0.00000 0.01128 0.01137 0.61475 D4 1.94132 -0.00003 0.00000 -0.02651 -0.02629 1.91504 D5 0.02558 -0.00003 0.00000 -0.02948 -0.02940 -0.00381 D6 -2.71414 0.00025 0.00000 -0.01047 -0.01056 -2.72470 D7 0.02529 -0.00002 0.00000 -0.04039 -0.04037 -0.01509 D8 2.99265 -0.00023 0.00000 -0.04631 -0.04648 2.94617 D9 -2.94284 0.00010 0.00000 -0.01876 -0.01855 -2.96140 D10 0.02452 -0.00011 0.00000 -0.02469 -0.02466 -0.00014 D11 2.91710 0.00015 0.00000 0.09955 0.09947 3.01657 D12 -1.35651 0.00047 0.00000 0.10192 0.10182 -1.25469 D13 0.78602 0.00007 0.00000 0.07110 0.07103 0.85705 D14 -1.20941 0.00015 0.00000 0.10633 0.10627 -1.10314 D15 0.80017 0.00047 0.00000 0.10869 0.10862 0.90879 D16 2.94270 0.00007 0.00000 0.07788 0.07783 3.02053 D17 0.79873 0.00003 0.00000 0.10395 0.10404 0.90276 D18 2.80830 0.00034 0.00000 0.10632 0.10638 2.91469 D19 -1.33235 -0.00005 0.00000 0.07550 0.07559 -1.25676 D20 1.05558 -0.00045 0.00000 0.01899 0.01860 1.07417 D21 -1.90999 -0.00022 0.00000 0.02589 0.02572 -1.88426 D22 2.94938 -0.00001 0.00000 0.04488 0.04461 2.99399 D23 -0.01619 0.00021 0.00000 0.05178 0.05174 0.03555 D24 -0.61477 0.00029 0.00000 0.05728 0.05713 -0.55764 D25 2.70285 0.00051 0.00000 0.06419 0.06426 2.76711 D26 -1.01651 -0.00010 0.00000 0.04907 0.04886 -0.96765 D27 -3.13808 -0.00020 0.00000 0.02800 0.02782 -3.11026 D28 1.12712 0.00006 0.00000 0.03167 0.03152 1.15864 D29 3.11991 -0.00009 0.00000 0.03119 0.03107 -3.13220 D30 0.99835 -0.00019 0.00000 0.01012 0.01003 1.00837 D31 -1.01964 0.00007 0.00000 0.01379 0.01373 -1.00591 D32 1.10573 0.00002 0.00000 0.03935 0.03946 1.14520 D33 -1.01583 -0.00008 0.00000 0.01828 0.01842 -0.99741 D34 -3.03381 0.00018 0.00000 0.02196 0.02212 -3.01170 D35 0.13575 -0.00052 0.00000 -0.07619 -0.07634 0.05941 D36 1.90132 -0.00045 0.00000 -0.06073 -0.06086 1.84045 D37 -1.69630 -0.00037 0.00000 -0.04533 -0.04528 -1.74158 D38 -1.66277 -0.00057 0.00000 -0.09182 -0.09187 -1.75464 D39 0.10279 -0.00050 0.00000 -0.07636 -0.07639 0.02640 D40 2.78836 -0.00042 0.00000 -0.06096 -0.06081 2.72756 D41 1.91182 -0.00034 0.00000 -0.08825 -0.08847 1.82335 D42 -2.60580 -0.00027 0.00000 -0.07279 -0.07299 -2.67879 D43 0.07977 -0.00019 0.00000 -0.05739 -0.05741 0.02236 Item Value Threshold Converged? Maximum Force 0.004258 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.223352 0.001800 NO RMS Displacement 0.044207 0.001200 NO Predicted change in Energy=-3.962852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539094 0.815530 -0.234058 2 6 0 -1.187717 0.766098 0.045813 3 6 0 -2.645571 3.172475 0.282428 4 6 0 -3.259364 2.010551 -0.125005 5 1 0 -3.024610 -0.042946 -0.725319 6 1 0 -4.281552 2.043911 -0.534676 7 6 0 -0.501934 2.180983 -1.361803 8 1 0 0.509668 2.130428 -0.935078 9 1 0 -0.710449 1.456737 -2.163697 10 6 0 -1.243933 3.339072 -1.294277 11 1 0 -0.828061 4.246058 -0.832462 12 1 0 -2.044668 3.508641 -2.029665 13 1 0 -3.177231 4.132682 0.234677 14 1 0 -0.598463 -0.123422 -0.215140 15 1 0 -1.806640 3.148898 0.995012 16 1 0 -0.753412 1.384859 0.846337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380938 0.000000 3 C 2.415220 2.823468 0.000000 4 C 1.399556 2.422718 1.375795 0.000000 5 H 1.101837 2.150203 3.390894 2.152286 0.000000 6 H 2.153009 3.397290 2.148895 1.101731 2.443608 7 C 2.699314 2.110351 2.877800 3.026902 3.422699 8 H 3.393426 2.388443 3.538886 3.856967 4.154356 9 H 2.734703 2.363621 3.559774 3.310581 3.110197 10 C 3.028163 2.901584 2.116210 2.682187 3.864269 11 H 3.879980 3.607054 2.387237 3.377754 4.819944 12 H 3.274371 3.544504 2.412440 2.710625 3.908373 13 H 3.410342 3.915063 1.098608 2.153963 4.287279 14 H 2.155931 1.098437 3.911670 3.412090 2.480513 15 H 2.737099 2.638518 1.100971 2.158861 3.825031 16 H 2.163342 1.101056 2.663425 2.759491 3.109191 6 7 8 9 10 6 H 0.000000 7 C 3.871491 0.000000 8 H 4.808700 1.099085 0.000000 9 H 3.968786 1.100476 1.857969 0.000000 10 C 3.388446 1.377059 2.159851 2.140954 0.000000 11 H 4.106668 2.156639 2.505182 3.092949 1.099475 12 H 3.063344 2.142135 3.101970 2.451207 1.100330 13 H 2.484833 3.676288 4.355522 4.358658 2.589432 14 H 4.285391 2.575740 2.612682 2.511238 3.683752 15 H 3.112255 2.862462 3.182422 3.747331 2.365089 16 H 3.845688 2.360707 2.307528 3.011199 2.939691 11 12 13 14 15 11 H 0.000000 12 H 1.859357 0.000000 13 H 2.582680 2.607560 0.000000 14 H 4.418841 4.309976 4.996679 0.000000 15 H 2.345429 3.055281 1.850530 3.692186 0.000000 16 H 3.318192 3.801207 3.714776 1.850852 2.059909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269078 0.655309 0.294707 2 6 0 -0.429549 1.408029 -0.502535 3 6 0 -0.337498 -1.413779 -0.532529 4 6 0 -1.216960 -0.743248 0.285852 5 1 0 -1.859108 1.150132 1.082780 6 1 0 -1.767554 -1.291707 1.066780 7 6 0 1.428521 0.726604 0.230143 8 1 0 1.954912 1.282123 -0.558717 9 1 0 1.247096 1.287947 1.159135 10 6 0 1.463555 -0.649317 0.273789 11 1 0 2.040973 -1.219926 -0.467722 12 1 0 1.288594 -1.161837 1.231619 13 1 0 -0.202029 -2.499882 -0.437826 14 1 0 -0.350930 2.493922 -0.356864 15 1 0 -0.048140 -1.000161 -1.510961 16 1 0 -0.137766 1.057789 -1.504791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781685 3.9004730 2.4791829 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4603558029 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.000211 -0.000380 0.014445 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112046470736 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000851556 -0.000498387 -0.002215451 2 6 -0.001042265 -0.000152333 0.003422101 3 6 0.001793824 0.004717846 0.003016580 4 6 -0.002669692 -0.005680562 -0.000937489 5 1 -0.000191954 -0.000210387 0.000336505 6 1 -0.000394861 -0.000213719 0.000670241 7 6 0.003232393 -0.005342301 -0.003360269 8 1 0.000412427 0.000944474 0.000221876 9 1 0.001259771 -0.000296343 -0.000941081 10 6 -0.001929049 0.005093137 -0.000479690 11 1 0.000130580 0.000049457 0.000506781 12 1 -0.000169934 0.001125407 0.000269021 13 1 0.000083685 0.000014092 -0.001139085 14 1 -0.000202361 -0.000243404 -0.000395947 15 1 -0.000033993 0.000889247 0.000807619 16 1 0.000572985 -0.000196223 0.000218288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005680562 RMS 0.001954191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006809245 RMS 0.001172753 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10342 -0.00041 0.00631 0.01136 0.01486 Eigenvalues --- 0.01584 0.01839 0.01891 0.02312 0.02664 Eigenvalues --- 0.03165 0.03499 0.03568 0.03875 0.04069 Eigenvalues --- 0.04594 0.04629 0.04862 0.05141 0.05985 Eigenvalues --- 0.06844 0.07127 0.07279 0.09350 0.11078 Eigenvalues --- 0.11407 0.12299 0.12548 0.29762 0.30788 Eigenvalues --- 0.38589 0.38608 0.38712 0.38754 0.40056 Eigenvalues --- 0.40606 0.41262 0.42152 0.43163 0.43232 Eigenvalues --- 0.48138 0.76814 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D40 1 0.66867 0.53645 0.17246 0.15762 0.14925 D42 D6 R14 D3 A14 1 -0.14319 -0.14037 -0.13931 -0.12114 -0.10705 RFO step: Lambda0=1.025593927D-05 Lambda=-1.44984311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10599758 RMS(Int)= 0.00908300 Iteration 2 RMS(Cart)= 0.01041402 RMS(Int)= 0.00214235 Iteration 3 RMS(Cart)= 0.00008220 RMS(Int)= 0.00214131 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00214131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60960 0.00144 0.00000 -0.01333 -0.01170 2.59789 R2 2.64478 0.00011 0.00000 -0.00555 -0.00384 2.64094 R3 2.08217 0.00010 0.00000 -0.00056 -0.00056 2.08161 R4 3.98799 0.00331 0.00000 0.00016 -0.00019 3.98780 R5 2.07575 0.00018 0.00000 0.00144 0.00144 2.07718 R6 2.08069 0.00027 0.00000 0.00111 0.00111 2.08181 R7 2.59988 0.00648 0.00000 0.03030 0.03041 2.63028 R8 3.99906 0.00157 0.00000 0.02686 0.02602 4.02507 R9 2.07607 0.00002 0.00000 -0.00139 -0.00139 2.07468 R10 2.08053 0.00048 0.00000 -0.00176 -0.00176 2.07877 R11 2.08197 0.00011 0.00000 -0.00063 -0.00063 2.08134 R12 2.07697 0.00042 0.00000 0.00289 0.00289 2.07986 R13 2.07960 0.00064 0.00000 0.00013 0.00013 2.07973 R14 2.60226 0.00681 0.00000 0.04978 0.04819 2.65045 R15 2.07771 0.00030 0.00000 -0.00177 -0.00177 2.07593 R16 2.07932 0.00012 0.00000 -0.00380 -0.00380 2.07552 A1 2.11577 -0.00022 0.00000 -0.01942 -0.02073 2.09504 A2 2.08711 0.00019 0.00000 0.01261 0.01304 2.10015 A3 2.06376 0.00011 0.00000 0.01027 0.01076 2.07452 A4 1.73030 0.00148 0.00000 0.00418 -0.00113 1.72917 A5 2.10111 -0.00055 0.00000 0.01601 0.01689 2.11800 A6 2.10975 0.00034 0.00000 -0.00251 -0.00254 2.10720 A7 1.78253 -0.00078 0.00000 -0.00978 -0.00703 1.77549 A8 1.55079 -0.00031 0.00000 -0.01498 -0.01376 1.53703 A9 2.00007 0.00004 0.00000 -0.00627 -0.00673 1.99335 A10 1.71260 0.00057 0.00000 0.05044 0.04737 1.75997 A11 2.10526 0.00015 0.00000 -0.01807 -0.01611 2.08914 A12 2.11010 -0.00001 0.00000 0.01443 0.01307 2.12318 A13 1.79193 -0.00072 0.00000 -0.03778 -0.03517 1.75676 A14 1.55001 0.00003 0.00000 -0.00388 -0.00464 1.54537 A15 1.99941 -0.00011 0.00000 0.00001 -0.00033 1.99908 A16 2.11133 -0.00029 0.00000 -0.00557 -0.00831 2.10303 A17 2.06504 0.00005 0.00000 0.00929 0.01034 2.07538 A18 2.09263 0.00024 0.00000 -0.00460 -0.00307 2.08956 A19 1.58009 0.00116 0.00000 -0.01757 -0.01405 1.56604 A20 1.55402 0.00085 0.00000 0.09951 0.10209 1.65610 A21 1.93482 -0.00161 0.00000 -0.04292 -0.05253 1.88228 A22 2.01201 -0.00009 0.00000 -0.00121 -0.00201 2.01000 A23 2.11249 -0.00073 0.00000 -0.02255 -0.02321 2.08927 A24 2.07957 0.00071 0.00000 0.01000 0.01164 2.09122 A25 1.90415 0.00015 0.00000 0.02255 0.01281 1.91696 A26 1.57331 -0.00045 0.00000 0.02697 0.02993 1.60325 A27 1.59889 0.00001 0.00000 -0.04032 -0.03487 1.56401 A28 2.10661 0.00021 0.00000 -0.02394 -0.02254 2.08406 A29 2.08168 0.00018 0.00000 0.00979 0.00956 2.09123 A30 2.01402 -0.00030 0.00000 0.01034 0.01015 2.02417 D1 -1.02870 -0.00062 0.00000 -0.05725 -0.05538 -1.08408 D2 -2.94755 -0.00047 0.00000 -0.05430 -0.05249 -3.00004 D3 0.61475 -0.00001 0.00000 -0.07293 -0.07282 0.54193 D4 1.91504 -0.00010 0.00000 -0.03559 -0.03511 1.87993 D5 -0.00381 0.00005 0.00000 -0.03265 -0.03222 -0.03603 D6 -2.72470 0.00051 0.00000 -0.05128 -0.05254 -2.77724 D7 -0.01509 0.00035 0.00000 -0.00131 -0.00248 -0.01757 D8 2.94617 0.00040 0.00000 -0.00729 -0.00918 2.93699 D9 -2.96140 -0.00017 0.00000 -0.02300 -0.02278 -2.98418 D10 -0.00014 -0.00013 0.00000 -0.02898 -0.02948 -0.02962 D11 3.01657 -0.00006 0.00000 0.17237 0.17277 -3.09385 D12 -1.25469 -0.00017 0.00000 0.17165 0.17211 -1.08258 D13 0.85705 0.00063 0.00000 0.21679 0.21572 1.07276 D14 -1.10314 -0.00037 0.00000 0.18785 0.18816 -0.91497 D15 0.90879 -0.00048 0.00000 0.18712 0.18751 1.09629 D16 3.02053 0.00032 0.00000 0.23227 0.23111 -3.03155 D17 0.90276 -0.00046 0.00000 0.17724 0.17777 1.08053 D18 2.91469 -0.00057 0.00000 0.17652 0.17712 3.09180 D19 -1.25676 0.00023 0.00000 0.22166 0.22072 -1.03604 D20 1.07417 -0.00009 0.00000 -0.04080 -0.04334 1.03084 D21 -1.88426 -0.00011 0.00000 -0.03614 -0.03794 -1.92221 D22 2.99399 -0.00052 0.00000 -0.05908 -0.06036 2.93363 D23 0.03555 -0.00055 0.00000 -0.05443 -0.05497 -0.01942 D24 -0.55764 -0.00047 0.00000 -0.06950 -0.07004 -0.62768 D25 2.76711 -0.00050 0.00000 -0.06484 -0.06465 2.70245 D26 -0.96765 0.00049 0.00000 0.19612 0.19807 -0.76958 D27 -3.11026 0.00041 0.00000 0.20579 0.20659 -2.90367 D28 1.15864 0.00073 0.00000 0.19523 0.19668 1.35533 D29 -3.13220 0.00035 0.00000 0.20925 0.21029 -2.92192 D30 1.00837 0.00028 0.00000 0.21891 0.21880 1.22718 D31 -1.00591 0.00059 0.00000 0.20835 0.20890 -0.79701 D32 1.14520 0.00051 0.00000 0.21324 0.21409 1.35929 D33 -0.99741 0.00044 0.00000 0.22291 0.22261 -0.77480 D34 -3.01170 0.00076 0.00000 0.21235 0.21270 -2.79899 D35 0.05941 0.00020 0.00000 -0.22958 -0.22630 -0.16689 D36 1.84045 -0.00016 0.00000 -0.19179 -0.19119 1.64926 D37 -1.74158 -0.00001 0.00000 -0.19895 -0.19585 -1.93743 D38 -1.75464 0.00025 0.00000 -0.16408 -0.16194 -1.91658 D39 0.02640 -0.00011 0.00000 -0.12629 -0.12683 -0.10043 D40 2.72756 0.00004 0.00000 -0.13345 -0.13149 2.59607 D41 1.82335 0.00057 0.00000 -0.12796 -0.12762 1.69573 D42 -2.67879 0.00021 0.00000 -0.09017 -0.09251 -2.77131 D43 0.02236 0.00036 0.00000 -0.09733 -0.09717 -0.07481 Item Value Threshold Converged? Maximum Force 0.006809 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.375142 0.001800 NO RMS Displacement 0.110578 0.001200 NO Predicted change in Energy=-1.461113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526309 0.787773 -0.214100 2 6 0 -1.182396 0.812111 0.074401 3 6 0 -2.685787 3.157762 0.257442 4 6 0 -3.280394 1.961651 -0.133850 5 1 0 -2.981766 -0.106806 -0.667623 6 1 0 -4.299532 1.969423 -0.551433 7 6 0 -0.540744 2.134025 -1.440190 8 1 0 0.500254 1.999748 -1.109071 9 1 0 -0.855042 1.484327 -2.271040 10 6 0 -1.181661 3.364821 -1.236389 11 1 0 -0.670659 4.150784 -0.663744 12 1 0 -1.945532 3.707157 -1.947453 13 1 0 -3.229810 4.102826 0.130099 14 1 0 -0.542555 -0.063052 -0.107057 15 1 0 -1.893104 3.186046 1.019638 16 1 0 -0.777995 1.521956 0.813455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374746 0.000000 3 C 2.421700 2.792090 0.000000 4 C 1.397524 2.401334 1.391886 0.000000 5 H 1.101542 2.152381 3.405987 2.156990 0.000000 6 H 2.157408 3.383426 2.161157 1.101398 2.461855 7 C 2.694097 2.110251 2.920822 3.040052 3.402466 8 H 3.380820 2.375374 3.655026 3.904588 4.093521 9 H 2.740314 2.461733 3.541925 3.267683 3.102516 10 C 3.081287 2.869582 2.129977 2.754843 3.951717 11 H 3.867229 3.457379 2.428048 3.447290 4.844409 12 H 3.444506 3.612695 2.389849 2.849176 4.154282 13 H 3.406313 3.876056 1.097872 2.157976 4.291723 14 H 2.161167 1.099198 3.885865 3.405276 2.503179 15 H 2.770338 2.652196 1.100040 2.180424 3.856800 16 H 2.156734 1.101645 2.573846 2.711590 3.114975 6 7 8 9 10 6 H 0.000000 7 C 3.865937 0.000000 8 H 4.832166 1.100612 0.000000 9 H 3.880320 1.100547 1.858133 0.000000 10 C 3.483880 1.402557 2.169902 2.171046 0.000000 11 H 4.235525 2.164962 2.489239 3.118876 1.098537 12 H 3.241899 2.169214 3.098387 2.496968 1.098319 13 H 2.481975 3.684163 4.457786 4.273351 2.570380 14 H 4.294567 2.569902 2.519252 2.678592 3.665265 15 H 3.120789 2.997729 3.415680 3.847334 2.372292 16 H 3.803205 2.347303 2.357608 3.085687 2.785850 11 12 13 14 15 11 H 0.000000 12 H 1.862798 0.000000 13 H 2.679877 2.474297 0.000000 14 H 4.252379 4.423786 4.963076 0.000000 15 H 2.293221 3.012961 1.848931 3.694600 0.000000 16 H 3.017345 3.709564 3.624812 1.847980 2.013747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247369 0.735590 0.267684 2 6 0 -0.349766 1.376797 -0.552737 3 6 0 -0.419946 -1.413504 -0.481584 4 6 0 -1.278779 -0.660808 0.314157 5 1 0 -1.826890 1.305501 1.011156 6 1 0 -1.859054 -1.154169 1.109740 7 6 0 1.445877 0.687587 0.315489 8 1 0 2.019061 1.307199 -0.390831 9 1 0 1.258441 1.148659 1.297061 10 6 0 1.473054 -0.709521 0.194994 11 1 0 1.988982 -1.167257 -0.660037 12 1 0 1.377635 -1.336968 1.091382 13 1 0 -0.313092 -2.490752 -0.298715 14 1 0 -0.214219 2.466802 -0.510873 15 1 0 -0.144657 -1.093013 -1.497256 16 1 0 -0.024637 0.917153 -1.499648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4094934 3.8187096 2.4590459 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1578224509 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.006592 0.000346 0.022605 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113051230570 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.010470598 0.001532960 -0.002017357 2 6 0.013909925 0.000675267 -0.001041837 3 6 -0.002402671 -0.005441011 -0.005800367 4 6 0.004701426 0.007768468 0.000926109 5 1 -0.000102187 -0.000025449 0.000602509 6 1 0.000273811 -0.000011174 0.000727402 7 6 -0.008041218 0.015385663 0.004359314 8 1 -0.000787520 0.000230593 0.000401975 9 1 -0.000348104 0.000769153 0.001760124 10 6 0.005085130 -0.018810056 -0.001214183 11 1 -0.000018809 0.000292625 -0.000382839 12 1 -0.000053444 -0.000207158 0.000068666 13 1 -0.000799267 0.000347962 0.000343857 14 1 -0.001370713 -0.000309901 -0.000870368 15 1 -0.000459652 -0.000534050 0.000203826 16 1 0.000883892 -0.001663891 0.001933169 ------------------------------------------------------------------- Cartesian Forces: Max 0.018810056 RMS 0.004962966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017810819 RMS 0.002626708 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10268 -0.00038 0.00640 0.00721 0.01582 Eigenvalues --- 0.01626 0.01711 0.01934 0.02319 0.02659 Eigenvalues --- 0.03177 0.03508 0.03761 0.03917 0.04121 Eigenvalues --- 0.04632 0.04839 0.04959 0.05183 0.06011 Eigenvalues --- 0.06902 0.07234 0.07330 0.09363 0.11240 Eigenvalues --- 0.11462 0.12302 0.12588 0.29965 0.31753 Eigenvalues --- 0.38589 0.38618 0.38714 0.38756 0.40142 Eigenvalues --- 0.40610 0.41268 0.42161 0.43165 0.43360 Eigenvalues --- 0.48489 0.77014 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D40 1 -0.66278 -0.54393 -0.17563 -0.16271 -0.15229 R14 D42 D6 D3 A14 1 0.14594 0.14158 0.13472 0.11370 0.10397 RFO step: Lambda0=2.915245855D-05 Lambda=-3.70010696D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.09540522 RMS(Int)= 0.01792402 Iteration 2 RMS(Cart)= 0.01767304 RMS(Int)= 0.00191863 Iteration 3 RMS(Cart)= 0.00026772 RMS(Int)= 0.00190085 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00190085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59789 0.00970 0.00000 0.08333 0.08391 2.68180 R2 2.64094 -0.00042 0.00000 -0.00144 -0.00032 2.64062 R3 2.08161 -0.00019 0.00000 -0.00102 -0.00102 2.08059 R4 3.98780 -0.00296 0.00000 -0.01008 -0.00988 3.97791 R5 2.07718 -0.00041 0.00000 -0.00164 -0.00164 2.07555 R6 2.08181 0.00055 0.00000 0.00005 0.00005 2.08186 R7 2.63028 -0.00879 0.00000 -0.04693 -0.04626 2.58403 R8 4.02507 -0.00239 0.00000 0.07336 0.07238 4.09746 R9 2.07468 0.00066 0.00000 0.00377 0.00377 2.07845 R10 2.07877 -0.00020 0.00000 -0.00431 -0.00431 2.07447 R11 2.08134 -0.00053 0.00000 0.00707 0.00707 2.08842 R12 2.07986 -0.00065 0.00000 0.00632 0.00632 2.08617 R13 2.07973 -0.00168 0.00000 -0.00445 -0.00445 2.07528 R14 2.65045 -0.01781 0.00000 -0.12887 -0.13007 2.52038 R15 2.07593 0.00000 0.00000 0.00330 0.00330 2.07924 R16 2.07552 -0.00007 0.00000 -0.00440 -0.00440 2.07113 A1 2.09504 -0.00019 0.00000 0.02977 0.02835 2.12340 A2 2.10015 0.00025 0.00000 -0.02322 -0.02233 2.07783 A3 2.07452 -0.00018 0.00000 -0.00844 -0.00803 2.06649 A4 1.72917 -0.00444 0.00000 -0.03340 -0.03335 1.69582 A5 2.11800 0.00049 0.00000 -0.04018 -0.03919 2.07881 A6 2.10720 -0.00014 0.00000 -0.02764 -0.02831 2.07889 A7 1.77549 0.00266 0.00000 0.03670 0.03695 1.81244 A8 1.53703 0.00201 0.00000 0.03364 0.03187 1.56890 A9 1.99335 -0.00033 0.00000 0.05674 0.05540 2.04875 A10 1.75997 -0.00178 0.00000 0.01103 0.00429 1.76426 A11 2.08914 -0.00057 0.00000 -0.02729 -0.02697 2.06217 A12 2.12318 0.00041 0.00000 0.02409 0.02458 2.14776 A13 1.75676 0.00183 0.00000 -0.02823 -0.02542 1.73134 A14 1.54537 0.00026 0.00000 -0.01627 -0.01431 1.53106 A15 1.99908 0.00011 0.00000 0.01778 0.01704 2.01611 A16 2.10303 0.00139 0.00000 0.05640 0.05459 2.15762 A17 2.07538 -0.00067 0.00000 -0.02489 -0.02502 2.05036 A18 2.08956 -0.00080 0.00000 -0.02076 -0.02097 2.06860 A19 1.56604 -0.00210 0.00000 -0.09683 -0.09414 1.47190 A20 1.65610 -0.00060 0.00000 -0.00364 -0.00074 1.65537 A21 1.88228 0.00281 0.00000 0.02453 0.01674 1.89902 A22 2.01000 0.00050 0.00000 -0.04094 -0.04293 1.96707 A23 2.08927 0.00108 0.00000 0.02143 0.02178 2.11105 A24 2.09122 -0.00164 0.00000 0.04806 0.04740 2.13861 A25 1.91696 0.00289 0.00000 0.03485 0.02633 1.94330 A26 1.60325 -0.00007 0.00000 0.00511 0.00955 1.61280 A27 1.56401 -0.00220 0.00000 -0.11262 -0.10876 1.45526 A28 2.08406 -0.00074 0.00000 -0.00970 -0.01004 2.07402 A29 2.09123 0.00033 0.00000 0.05218 0.05245 2.14368 A30 2.02417 0.00009 0.00000 -0.01407 -0.01589 2.00827 D1 -1.08408 0.00179 0.00000 0.06667 0.06894 -1.01514 D2 -3.00004 0.00145 0.00000 0.06055 0.06078 -2.93926 D3 0.54193 0.00145 0.00000 0.08083 0.08158 0.62351 D4 1.87993 0.00102 0.00000 0.05346 0.05539 1.93532 D5 -0.03603 0.00068 0.00000 0.04734 0.04723 0.01120 D6 -2.77724 0.00068 0.00000 0.06762 0.06803 -2.70921 D7 -0.01757 0.00023 0.00000 -0.04858 -0.04704 -0.06462 D8 2.93699 -0.00030 0.00000 0.01447 0.01458 2.95157 D9 -2.98418 0.00095 0.00000 -0.03399 -0.03210 -3.01628 D10 -0.02962 0.00041 0.00000 0.02906 0.02952 -0.00010 D11 -3.09385 -0.00070 0.00000 0.08270 0.08159 -3.01226 D12 -1.08258 -0.00041 0.00000 0.03252 0.03184 -1.05074 D13 1.07276 -0.00159 0.00000 0.09137 0.08958 1.16234 D14 -0.91497 -0.00088 0.00000 0.03975 0.03911 -0.87586 D15 1.09629 -0.00060 0.00000 -0.01043 -0.01064 1.08565 D16 -3.03155 -0.00178 0.00000 0.04842 0.04710 -2.98445 D17 1.08053 -0.00064 0.00000 0.10703 0.10739 1.18792 D18 3.09180 -0.00035 0.00000 0.05685 0.05764 -3.13374 D19 -1.03604 -0.00153 0.00000 0.11570 0.11538 -0.92066 D20 1.03084 -0.00137 0.00000 -0.08555 -0.08720 0.94363 D21 -1.92221 -0.00085 0.00000 -0.14876 -0.14911 -2.07132 D22 2.93363 -0.00055 0.00000 -0.12347 -0.12539 2.80824 D23 -0.01942 -0.00003 0.00000 -0.18668 -0.18730 -0.20672 D24 -0.62768 -0.00066 0.00000 -0.07896 -0.07877 -0.70645 D25 2.70245 -0.00014 0.00000 -0.14217 -0.14067 2.56178 D26 -0.76958 -0.00085 0.00000 0.23133 0.23067 -0.53891 D27 -2.90367 -0.00077 0.00000 0.23040 0.22988 -2.67379 D28 1.35533 -0.00079 0.00000 0.24814 0.24763 1.60295 D29 -2.92192 -0.00026 0.00000 0.26681 0.26676 -2.65515 D30 1.22718 -0.00018 0.00000 0.26588 0.26598 1.49315 D31 -0.79701 -0.00021 0.00000 0.28362 0.28372 -0.51329 D32 1.35929 -0.00054 0.00000 0.25353 0.25316 1.61245 D33 -0.77480 -0.00046 0.00000 0.25260 0.25238 -0.52243 D34 -2.79899 -0.00048 0.00000 0.27033 0.27012 -2.52887 D35 -0.16689 -0.00158 0.00000 -0.20934 -0.21116 -0.37805 D36 1.64926 -0.00011 0.00000 -0.18450 -0.18669 1.46257 D37 -1.93743 -0.00089 0.00000 -0.11674 -0.11638 -2.05381 D38 -1.91658 -0.00125 0.00000 -0.11519 -0.11499 -2.03156 D39 -0.10043 0.00021 0.00000 -0.09035 -0.09052 -0.19094 D40 2.59607 -0.00056 0.00000 -0.02259 -0.02020 2.57587 D41 1.69573 -0.00122 0.00000 -0.17245 -0.17401 1.52172 D42 -2.77131 0.00024 0.00000 -0.14761 -0.14954 -2.92085 D43 -0.07481 -0.00053 0.00000 -0.07985 -0.07922 -0.15403 Item Value Threshold Converged? Maximum Force 0.017811 0.000450 NO RMS Force 0.002627 0.000300 NO Maximum Displacement 0.415328 0.001800 NO RMS Displacement 0.109136 0.001200 NO Predicted change in Energy=-2.977122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499165 0.791901 -0.177183 2 6 0 -1.100137 0.810427 0.060222 3 6 0 -2.761673 3.184410 0.204163 4 6 0 -3.265815 1.959406 -0.134969 5 1 0 -2.961656 -0.124154 -0.576113 6 1 0 -4.304632 1.901016 -0.507509 7 6 0 -0.591172 2.157606 -1.475087 8 1 0 0.448405 1.906104 -1.201696 9 1 0 -0.980923 1.526703 -2.285075 10 6 0 -1.106367 3.353391 -1.186106 11 1 0 -0.549300 4.022691 -0.513542 12 1 0 -1.853251 3.847016 -1.818322 13 1 0 -3.330099 4.078982 -0.089683 14 1 0 -0.507418 -0.085388 -0.168975 15 1 0 -2.037419 3.329966 1.016166 16 1 0 -0.692408 1.510474 0.806794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419148 0.000000 3 C 2.436889 2.901243 0.000000 4 C 1.397355 2.459352 1.367407 0.000000 5 H 1.101001 2.177985 3.405205 2.151359 0.000000 6 H 2.144520 3.432272 2.129389 1.105142 2.430969 7 C 2.681444 2.105021 2.930065 2.998152 3.410833 8 H 3.313494 2.278361 3.730296 3.864735 4.017688 9 H 2.699667 2.455134 3.480714 3.167163 3.093410 10 C 3.085294 2.831967 2.168281 2.776923 3.988422 11 H 3.788550 3.309269 2.472329 3.432188 4.797885 12 H 3.527644 3.649244 2.314028 2.896910 4.306024 13 H 3.391608 3.959627 1.099870 2.121034 4.247201 14 H 2.176410 1.098331 3.989044 3.433816 2.488082 15 H 2.842369 2.853139 1.097761 2.170830 3.914143 16 H 2.179203 1.101671 2.728934 2.776847 3.119925 6 7 8 9 10 6 H 0.000000 7 C 3.846015 0.000000 8 H 4.803466 1.103955 0.000000 9 H 3.787729 1.098192 1.833204 0.000000 10 C 3.577539 1.333730 2.124193 2.135476 0.000000 11 H 4.313243 2.098776 2.439039 3.091049 1.100286 12 H 3.393290 2.136530 3.073271 2.522433 1.095993 13 H 2.422360 3.621152 4.498340 4.105179 2.583333 14 H 4.298749 2.596915 2.438472 2.702023 3.635725 15 H 3.082814 3.110048 3.622929 3.907190 2.391111 16 H 3.863687 2.374028 2.343504 3.105344 2.745788 11 12 13 14 15 11 H 0.000000 12 H 1.852998 0.000000 13 H 2.813480 2.285406 0.000000 14 H 4.122716 4.471623 5.031480 0.000000 15 H 2.243741 2.887141 1.858749 3.925570 0.000000 16 H 2.841654 3.701111 3.789236 1.879660 2.272320 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145852 0.895016 0.224506 2 6 0 -0.099449 1.453291 -0.554823 3 6 0 -0.631633 -1.395901 -0.427955 4 6 0 -1.353803 -0.485115 0.292283 5 1 0 -1.692116 1.542097 0.928128 6 1 0 -2.061542 -0.857279 1.055131 7 6 0 1.493352 0.449596 0.386821 8 1 0 2.129108 1.105213 -0.233420 9 1 0 1.293334 0.870543 1.381216 10 6 0 1.393431 -0.854704 0.126721 11 1 0 1.804762 -1.240392 -0.818096 12 1 0 1.244703 -1.606966 0.909781 13 1 0 -0.632579 -2.442702 -0.090436 14 1 0 0.149963 2.515820 -0.431709 15 1 0 -0.340825 -1.236764 -1.474466 16 1 0 0.168925 0.977334 -1.511441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3534875 3.8510802 2.4283775 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0942639836 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997745 -0.003658 0.005038 0.066822 Ang= -7.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.119411819414 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.041840744 -0.001703033 0.007106054 2 6 -0.050844380 -0.001729879 0.000334701 3 6 -0.000838423 0.007674023 0.004910684 4 6 -0.005205783 -0.010700414 0.001152927 5 1 0.001070295 0.000503834 -0.000361765 6 1 0.001385284 -0.000302078 -0.003398512 7 6 0.027274077 -0.046197465 -0.014497514 8 1 0.001905003 0.000930312 0.000283846 9 1 -0.002599783 -0.000093118 -0.002257411 10 6 -0.015001116 0.045967794 0.008552217 11 1 -0.000553518 0.003669478 0.000486756 12 1 -0.002062685 0.000628033 -0.002966707 13 1 -0.000685619 0.002111734 0.004235087 14 1 -0.000049226 0.002231136 0.000597304 15 1 0.003145956 -0.001276955 -0.002097055 16 1 0.001219173 -0.001713403 -0.002080613 ------------------------------------------------------------------- Cartesian Forces: Max 0.050844380 RMS 0.014598997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050950723 RMS 0.007523151 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10609 -0.01393 0.00177 0.00675 0.01530 Eigenvalues --- 0.01632 0.01688 0.01924 0.02294 0.02681 Eigenvalues --- 0.03153 0.03477 0.03725 0.03891 0.04051 Eigenvalues --- 0.04536 0.04790 0.05041 0.05455 0.06132 Eigenvalues --- 0.06834 0.07104 0.07386 0.09061 0.11237 Eigenvalues --- 0.11491 0.12349 0.12724 0.30051 0.37609 Eigenvalues --- 0.38593 0.38629 0.38723 0.38757 0.40183 Eigenvalues --- 0.40654 0.41302 0.42160 0.43161 0.45472 Eigenvalues --- 0.49155 0.76738 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D25 D24 1 -0.65299 -0.54044 -0.18287 -0.16090 -0.15973 D42 D6 D37 R14 R1 1 0.14357 0.12129 -0.11829 0.11751 0.11289 RFO step: Lambda0=3.876948444D-04 Lambda=-1.77654963D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.07721846 RMS(Int)= 0.00337917 Iteration 2 RMS(Cart)= 0.00376280 RMS(Int)= 0.00090723 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00090720 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68180 -0.04075 0.00000 -0.13151 -0.13215 2.54965 R2 2.64062 0.00237 0.00000 -0.00790 -0.00851 2.63211 R3 2.08059 -0.00074 0.00000 0.00768 0.00768 2.08827 R4 3.97791 0.00663 0.00000 -0.00942 -0.00856 3.96935 R5 2.07555 -0.00197 0.00000 -0.00010 -0.00010 2.07544 R6 2.08186 -0.00205 0.00000 0.00447 0.00447 2.08632 R7 2.58403 0.01173 0.00000 0.02836 0.02838 2.61241 R8 4.09746 0.00351 0.00000 -0.10352 -0.10379 3.99367 R9 2.07845 0.00094 0.00000 -0.00161 -0.00161 2.07684 R10 2.07447 0.00036 0.00000 -0.00355 -0.00355 2.07092 R11 2.08842 -0.00014 0.00000 0.00098 0.00098 2.08939 R12 2.08617 0.00165 0.00000 -0.00106 -0.00106 2.08511 R13 2.07528 0.00264 0.00000 -0.00337 -0.00337 2.07192 R14 2.52038 0.05095 0.00000 0.16554 0.16587 2.68625 R15 2.07924 0.00225 0.00000 -0.00748 -0.00748 2.07176 R16 2.07113 0.00340 0.00000 -0.00382 -0.00382 2.06731 A1 2.12340 0.00515 0.00000 0.04374 0.04157 2.16497 A2 2.07783 -0.00335 0.00000 -0.01515 -0.01435 2.06347 A3 2.06649 -0.00142 0.00000 -0.03283 -0.03185 2.03465 A4 1.69582 0.00686 0.00000 0.07081 0.06875 1.76458 A5 2.07881 -0.00134 0.00000 0.00340 0.00395 2.08276 A6 2.07889 0.00147 0.00000 -0.01554 -0.01554 2.06335 A7 1.81244 -0.00526 0.00000 -0.02882 -0.02822 1.78422 A8 1.56890 -0.00045 0.00000 -0.01750 -0.01668 1.55222 A9 2.04875 -0.00056 0.00000 0.00078 0.00010 2.04885 A10 1.76426 0.00101 0.00000 0.04098 0.03916 1.80342 A11 2.06217 0.00269 0.00000 -0.00401 -0.00408 2.05809 A12 2.14776 -0.00224 0.00000 -0.00770 -0.00685 2.14090 A13 1.73134 -0.00055 0.00000 -0.06224 -0.06002 1.67132 A14 1.53106 -0.00063 0.00000 -0.02740 -0.02793 1.50313 A15 2.01611 -0.00052 0.00000 0.02835 0.02676 2.04288 A16 2.15762 0.00046 0.00000 0.03036 0.02883 2.18645 A17 2.05036 -0.00090 0.00000 -0.00736 -0.00747 2.04289 A18 2.06860 0.00055 0.00000 -0.01665 -0.01661 2.05198 A19 1.47190 0.00539 0.00000 -0.01484 -0.01487 1.45703 A20 1.65537 0.00029 0.00000 0.04654 0.04752 1.70289 A21 1.89902 -0.00522 0.00000 -0.00639 -0.00813 1.89089 A22 1.96707 0.00084 0.00000 0.02807 0.02804 1.99511 A23 2.11105 -0.00055 0.00000 -0.03031 -0.03050 2.08055 A24 2.13861 -0.00012 0.00000 -0.00615 -0.00624 2.13238 A25 1.94330 -0.00823 0.00000 0.00869 0.00617 1.94947 A26 1.61280 0.00005 0.00000 -0.00992 -0.00843 1.60436 A27 1.45526 0.00671 0.00000 -0.07138 -0.07109 1.38416 A28 2.07402 0.00398 0.00000 -0.00678 -0.00772 2.06630 A29 2.14368 -0.00255 0.00000 -0.01477 -0.01514 2.12854 A30 2.00827 -0.00088 0.00000 0.05064 0.04881 2.05709 D1 -1.01514 -0.00512 0.00000 0.09127 0.09259 -0.92255 D2 -2.93926 -0.00277 0.00000 0.07922 0.07993 -2.85933 D3 0.62351 -0.00151 0.00000 0.10861 0.10867 0.73218 D4 1.93532 -0.00297 0.00000 0.06162 0.06195 1.99727 D5 0.01120 -0.00062 0.00000 0.04957 0.04929 0.06049 D6 -2.70921 0.00064 0.00000 0.07896 0.07802 -2.63119 D7 -0.06462 0.00035 0.00000 -0.03064 -0.03154 -0.09616 D8 2.95157 0.00151 0.00000 0.02791 0.02643 2.97799 D9 -3.01628 -0.00158 0.00000 -0.00297 -0.00305 -3.01933 D10 -0.00010 -0.00042 0.00000 0.05558 0.05493 0.05483 D11 -3.01226 0.00100 0.00000 -0.12966 -0.12951 3.14141 D12 -1.05074 0.00210 0.00000 -0.10554 -0.10563 -1.15637 D13 1.16234 0.00023 0.00000 -0.09196 -0.09186 1.07048 D14 -0.87586 0.00050 0.00000 -0.10849 -0.10873 -0.98459 D15 1.08565 0.00160 0.00000 -0.08436 -0.08484 1.00081 D16 -2.98445 -0.00027 0.00000 -0.07079 -0.07107 -3.05552 D17 1.18792 -0.00089 0.00000 -0.11631 -0.11606 1.07186 D18 -3.13374 0.00021 0.00000 -0.09219 -0.09218 3.05726 D19 -0.92066 -0.00166 0.00000 -0.07861 -0.07841 -0.99907 D20 0.94363 0.00307 0.00000 -0.04719 -0.04988 0.89376 D21 -2.07132 0.00199 0.00000 -0.10699 -0.10876 -2.18008 D22 2.80824 0.00402 0.00000 -0.09750 -0.09899 2.70925 D23 -0.20672 0.00294 0.00000 -0.15731 -0.15787 -0.36459 D24 -0.70645 0.00373 0.00000 -0.03928 -0.04000 -0.74645 D25 2.56178 0.00265 0.00000 -0.09908 -0.09888 2.46290 D26 -0.53891 0.00334 0.00000 0.07460 0.07319 -0.46572 D27 -2.67379 0.00133 0.00000 0.08442 0.08412 -2.58967 D28 1.60295 0.00227 0.00000 0.03181 0.03100 1.63395 D29 -2.65515 0.00035 0.00000 0.08662 0.08631 -2.56884 D30 1.49315 -0.00166 0.00000 0.09643 0.09724 1.59039 D31 -0.51329 -0.00072 0.00000 0.04383 0.04412 -0.46917 D32 1.61245 0.00100 0.00000 0.06433 0.06292 1.67537 D33 -0.52243 -0.00102 0.00000 0.07415 0.07384 -0.44858 D34 -2.52887 -0.00008 0.00000 0.02155 0.02073 -2.50814 D35 -0.37805 0.00583 0.00000 0.02189 0.02170 -0.35635 D36 1.46257 0.00253 0.00000 0.01142 0.01086 1.47343 D37 -2.05381 0.00412 0.00000 0.11379 0.11382 -1.93998 D38 -2.03156 0.00270 0.00000 0.05604 0.05609 -1.97547 D39 -0.19094 -0.00061 0.00000 0.04556 0.04525 -0.14569 D40 2.57587 0.00099 0.00000 0.14794 0.14822 2.72409 D41 1.52172 0.00202 0.00000 0.07469 0.07442 1.59614 D42 -2.92085 -0.00128 0.00000 0.06422 0.06358 -2.85727 D43 -0.15403 0.00032 0.00000 0.16659 0.16654 0.01251 Item Value Threshold Converged? Maximum Force 0.050951 0.000450 NO RMS Force 0.007523 0.000300 NO Maximum Displacement 0.289568 0.001800 NO RMS Displacement 0.076204 0.001200 NO Predicted change in Energy=-1.134085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475065 0.789599 -0.132123 2 6 0 -1.133066 0.767695 0.005508 3 6 0 -2.762580 3.220270 0.158146 4 6 0 -3.242201 1.951966 -0.111070 5 1 0 -2.979836 -0.129662 -0.480445 6 1 0 -4.307332 1.856590 -0.391930 7 6 0 -0.552342 2.142083 -1.472961 8 1 0 0.464734 1.901368 -1.119278 9 1 0 -0.876195 1.561628 -2.344917 10 6 0 -1.116383 3.407271 -1.153854 11 1 0 -0.580794 4.053928 -0.448933 12 1 0 -1.909789 3.856571 -1.758348 13 1 0 -3.321193 4.077556 -0.242916 14 1 0 -0.577164 -0.134167 -0.284027 15 1 0 -2.048332 3.423811 0.963988 16 1 0 -0.675490 1.424045 0.766247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349216 0.000000 3 C 2.464768 2.948514 0.000000 4 C 1.392853 2.421681 1.382428 0.000000 5 H 1.105063 2.109967 3.417169 2.130364 0.000000 6 H 2.136158 3.379292 2.132713 1.105659 2.390665 7 C 2.706276 2.100489 2.950958 3.020966 3.469675 8 H 3.294378 2.259054 3.713068 3.841928 4.049476 9 H 2.837054 2.494155 3.546107 3.277259 3.280553 10 C 3.121243 2.883013 2.113358 2.779283 4.054114 11 H 3.787410 3.363160 2.413239 3.408149 4.822740 12 H 3.517167 3.640830 2.192050 2.848924 4.320659 13 H 3.396891 3.975524 1.099018 2.131139 4.227722 14 H 2.116235 1.098278 4.027879 3.388849 2.410692 15 H 2.884897 2.968391 1.095883 2.178853 3.947310 16 H 2.109042 1.104035 2.819956 2.763402 3.046023 6 7 8 9 10 6 H 0.000000 7 C 3.917919 0.000000 8 H 4.827386 1.103394 0.000000 9 H 3.959023 1.096411 1.848162 0.000000 10 C 3.628677 1.421504 2.183775 2.209688 0.000000 11 H 4.326503 2.169008 2.485158 3.145406 1.096327 12 H 3.408113 2.205352 3.141590 2.584404 1.093973 13 H 2.434618 3.595220 4.453880 4.089783 2.477959 14 H 4.229529 2.568170 2.434461 2.685593 3.686346 15 H 3.065579 3.133614 3.601851 3.973724 2.313883 16 H 3.836502 2.354739 2.254585 3.120665 2.795418 11 12 13 14 15 11 H 0.000000 12 H 1.876098 0.000000 13 H 2.748234 2.082650 0.000000 14 H 4.191342 4.458196 5.026928 0.000000 15 H 2.132383 2.759997 1.871944 4.047356 0.000000 16 H 2.898606 3.716753 3.880628 1.881693 2.433693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353963 0.563516 0.169189 2 6 0 -0.516781 1.387199 -0.494931 3 6 0 -0.194022 -1.541266 -0.378085 4 6 0 -1.176125 -0.814356 0.268587 5 1 0 -2.108217 1.014282 0.839319 6 1 0 -1.837474 -1.357478 0.968671 7 6 0 1.326847 0.874100 0.370992 8 1 0 1.721306 1.639134 -0.319373 9 1 0 1.118987 1.242917 1.382370 10 6 0 1.580214 -0.498741 0.103066 11 1 0 2.041148 -0.766456 -0.854954 12 1 0 1.568265 -1.254775 0.893666 13 1 0 0.115700 -2.497281 0.066827 14 1 0 -0.567437 2.468697 -0.310512 15 1 0 0.076712 -1.368263 -1.425812 16 1 0 -0.126013 1.056511 -1.473113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3060013 3.8954949 2.3745201 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9005530054 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990609 0.003119 0.000302 -0.136690 Ang= 15.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.124685423553 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.044880556 0.000383858 -0.011334125 2 6 0.036929413 0.006940882 0.009411233 3 6 0.007245682 -0.005696345 -0.004473279 4 6 -0.009141151 -0.001763754 0.009441919 5 1 -0.002110302 -0.000617899 -0.001148355 6 1 0.001604815 0.000341235 -0.005471223 7 6 -0.009687151 0.032125399 0.015128902 8 1 0.001434314 0.005062797 -0.004155006 9 1 -0.003788064 0.002421174 0.000987854 10 6 0.009208913 -0.044978708 -0.005975465 11 1 0.002598080 0.002649678 -0.003491056 12 1 0.007178440 0.002560205 -0.011085161 13 1 -0.005062056 0.002711158 0.008812740 14 1 0.003518276 0.000249301 0.001856417 15 1 0.000057228 -0.001175163 0.002652936 16 1 0.004894121 -0.001213819 -0.001158330 ------------------------------------------------------------------- Cartesian Forces: Max 0.044978708 RMS 0.012825839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043504240 RMS 0.007220682 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10669 -0.00839 0.00353 0.00706 0.01569 Eigenvalues --- 0.01660 0.01705 0.01999 0.02305 0.02689 Eigenvalues --- 0.03181 0.03480 0.03712 0.03879 0.04316 Eigenvalues --- 0.04685 0.04828 0.05065 0.05443 0.06124 Eigenvalues --- 0.06911 0.07348 0.07768 0.09246 0.11273 Eigenvalues --- 0.11492 0.12339 0.12768 0.30202 0.38581 Eigenvalues --- 0.38624 0.38709 0.38752 0.39979 0.40238 Eigenvalues --- 0.40905 0.41468 0.42173 0.43169 0.47915 Eigenvalues --- 0.54768 0.76960 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D25 D24 1 0.65071 0.54058 0.17679 0.16792 0.16356 D42 D6 R1 D37 R14 1 -0.14935 -0.12666 -0.11924 0.11341 -0.11244 RFO step: Lambda0=8.596825652D-08 Lambda=-1.57936175D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09989917 RMS(Int)= 0.00688438 Iteration 2 RMS(Cart)= 0.00783971 RMS(Int)= 0.00136460 Iteration 3 RMS(Cart)= 0.00005239 RMS(Int)= 0.00136370 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00136370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54965 0.04350 0.00000 0.04228 0.04175 2.59140 R2 2.63211 -0.00677 0.00000 0.00932 0.00860 2.64071 R3 2.08827 0.00184 0.00000 -0.00525 -0.00525 2.08302 R4 3.96935 -0.00049 0.00000 0.00516 0.00506 3.97441 R5 2.07544 0.00109 0.00000 -0.00018 -0.00018 2.07526 R6 2.08632 0.00051 0.00000 -0.00294 -0.00294 2.08339 R7 2.61241 0.00017 0.00000 0.00180 0.00154 2.61395 R8 3.99367 0.01234 0.00000 0.01759 0.01820 4.01187 R9 2.07684 0.00147 0.00000 -0.00008 -0.00008 2.07677 R10 2.07092 0.00177 0.00000 0.00597 0.00597 2.07689 R11 2.08939 -0.00019 0.00000 -0.00452 -0.00452 2.08488 R12 2.08511 -0.00111 0.00000 -0.00480 -0.00480 2.08031 R13 2.07192 -0.00095 0.00000 0.00557 0.00557 2.07749 R14 2.68625 -0.04213 0.00000 -0.05151 -0.05081 2.63545 R15 2.07176 0.00059 0.00000 0.00494 0.00494 2.07670 R16 2.06731 0.00197 0.00000 0.00688 0.00688 2.07419 A1 2.16497 -0.00723 0.00000 -0.03765 -0.04121 2.12376 A2 2.06347 0.00526 0.00000 0.01874 0.02040 2.08387 A3 2.03465 0.00192 0.00000 0.02360 0.02504 2.05969 A4 1.76458 -0.00162 0.00000 -0.07738 -0.08114 1.68343 A5 2.08276 0.00031 0.00000 0.01913 0.01966 2.10242 A6 2.06335 0.00348 0.00000 0.02361 0.02364 2.08699 A7 1.78422 0.00040 0.00000 0.02252 0.02563 1.80985 A8 1.55222 -0.00064 0.00000 0.01918 0.02028 1.57250 A9 2.04885 -0.00294 0.00000 -0.02670 -0.02753 2.02132 A10 1.80342 0.00229 0.00000 -0.03439 -0.03677 1.76665 A11 2.05809 -0.00413 0.00000 0.02149 0.02171 2.07980 A12 2.14090 0.00272 0.00000 -0.01260 -0.01268 2.12822 A13 1.67132 0.00512 0.00000 0.07616 0.07810 1.74942 A14 1.50313 -0.00033 0.00000 0.02347 0.02295 1.52608 A15 2.04288 -0.00065 0.00000 -0.02935 -0.03143 2.01145 A16 2.18645 -0.00454 0.00000 -0.03989 -0.04407 2.14238 A17 2.04289 0.00177 0.00000 0.01280 0.01283 2.05572 A18 2.05198 0.00257 0.00000 0.02189 0.02207 2.07406 A19 1.45703 0.00016 0.00000 0.05737 0.05871 1.51574 A20 1.70289 0.00047 0.00000 -0.03420 -0.03450 1.66838 A21 1.89089 0.00325 0.00000 -0.01288 -0.01710 1.87379 A22 1.99511 0.00221 0.00000 -0.00011 0.00040 1.99551 A23 2.08055 -0.00182 0.00000 0.03423 0.03442 2.11497 A24 2.13238 -0.00188 0.00000 -0.03338 -0.03388 2.09850 A25 1.94947 0.00446 0.00000 -0.02023 -0.02248 1.92699 A26 1.60436 0.00187 0.00000 0.02373 0.02478 1.62914 A27 1.38416 0.00249 0.00000 0.09685 0.09850 1.48266 A28 2.06630 -0.00438 0.00000 0.01853 0.01779 2.08409 A29 2.12854 0.00106 0.00000 -0.01284 -0.01400 2.11454 A30 2.05709 0.00112 0.00000 -0.03491 -0.03905 2.01804 D1 -0.92255 -0.00020 0.00000 -0.13051 -0.12766 -1.05021 D2 -2.85933 0.00028 0.00000 -0.11382 -0.11175 -2.97108 D3 0.73218 -0.00100 0.00000 -0.14549 -0.14537 0.58680 D4 1.99727 -0.00013 0.00000 -0.10162 -0.10015 1.89712 D5 0.06049 0.00035 0.00000 -0.08492 -0.08424 -0.02375 D6 -2.63119 -0.00094 0.00000 -0.11659 -0.11786 -2.74905 D7 -0.09616 0.00261 0.00000 0.04272 0.04237 -0.05379 D8 2.97799 -0.00074 0.00000 -0.05017 -0.05128 2.92671 D9 -3.01933 0.00214 0.00000 0.01467 0.01562 -3.00371 D10 0.05483 -0.00122 0.00000 -0.07823 -0.07803 -0.02321 D11 3.14141 0.00046 0.00000 0.18530 0.18545 -2.95632 D12 -1.15637 0.00268 0.00000 0.19290 0.19249 -0.96388 D13 1.07048 0.00216 0.00000 0.13176 0.13168 1.20216 D14 -0.98459 0.00032 0.00000 0.18451 0.18463 -0.79996 D15 1.00081 0.00254 0.00000 0.19210 0.19166 1.19248 D16 -3.05552 0.00202 0.00000 0.13096 0.13085 -2.92467 D17 1.07186 -0.00282 0.00000 0.16369 0.16417 1.23603 D18 3.05726 -0.00060 0.00000 0.17129 0.17121 -3.05471 D19 -0.99907 -0.00112 0.00000 0.11015 0.11040 -0.88867 D20 0.89376 -0.00186 0.00000 0.07964 0.07714 0.97089 D21 -2.18008 0.00154 0.00000 0.17331 0.17209 -2.00800 D22 2.70925 0.00408 0.00000 0.15776 0.15622 2.86547 D23 -0.36459 0.00749 0.00000 0.25142 0.25117 -0.11342 D24 -0.74645 -0.00373 0.00000 0.07722 0.07652 -0.66993 D25 2.46290 -0.00033 0.00000 0.17088 0.17146 2.63436 D26 -0.46572 -0.00690 0.00000 -0.07387 -0.07417 -0.53989 D27 -2.58967 -0.00421 0.00000 -0.10031 -0.09927 -2.68894 D28 1.63395 -0.00483 0.00000 -0.05403 -0.05471 1.57924 D29 -2.56884 -0.00483 0.00000 -0.11327 -0.11307 -2.68191 D30 1.59039 -0.00213 0.00000 -0.13972 -0.13817 1.45222 D31 -0.46917 -0.00275 0.00000 -0.09344 -0.09361 -0.56278 D32 1.67537 -0.00402 0.00000 -0.08372 -0.08471 1.59066 D33 -0.44858 -0.00132 0.00000 -0.11016 -0.10981 -0.55839 D34 -2.50814 -0.00194 0.00000 -0.06388 -0.06525 -2.57340 D35 -0.35635 -0.00145 0.00000 -0.02963 -0.02902 -0.38538 D36 1.47343 0.00144 0.00000 -0.00279 -0.00301 1.47041 D37 -1.93998 -0.00779 0.00000 -0.13242 -0.13163 -2.07161 D38 -1.97547 -0.00286 0.00000 -0.10339 -0.10279 -2.07827 D39 -0.14569 0.00003 0.00000 -0.07654 -0.07678 -0.22247 D40 2.72409 -0.00920 0.00000 -0.20617 -0.20540 2.51868 D41 1.59614 0.00066 0.00000 -0.10590 -0.10565 1.49049 D42 -2.85727 0.00355 0.00000 -0.07905 -0.07963 -2.93690 D43 0.01251 -0.00568 0.00000 -0.20868 -0.20826 -0.19575 Item Value Threshold Converged? Maximum Force 0.043504 0.000450 NO RMS Force 0.007221 0.000300 NO Maximum Displacement 0.383137 0.001800 NO RMS Displacement 0.103528 0.001200 NO Predicted change in Energy=-1.225634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472048 0.789318 -0.183811 2 6 0 -1.127407 0.816781 0.083918 3 6 0 -2.738977 3.184529 0.202317 4 6 0 -3.249972 1.949810 -0.155045 5 1 0 -2.921193 -0.124675 -0.605619 6 1 0 -4.267898 1.897187 -0.577252 7 6 0 -0.601985 2.123340 -1.478180 8 1 0 0.446217 1.873217 -1.253261 9 1 0 -1.050229 1.518334 -2.279200 10 6 0 -1.127940 3.376898 -1.166854 11 1 0 -0.563227 4.050349 -0.507131 12 1 0 -1.866924 3.860456 -1.818642 13 1 0 -3.310638 4.091258 -0.040169 14 1 0 -0.505297 -0.069684 -0.098187 15 1 0 -2.001658 3.297092 1.009525 16 1 0 -0.733854 1.536341 0.820676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371311 0.000000 3 C 2.440775 2.866603 0.000000 4 C 1.397403 2.417879 1.383241 0.000000 5 H 1.102286 2.139969 3.411275 2.148162 0.000000 6 H 2.146450 3.386312 2.145362 1.103269 2.429474 7 C 2.636692 2.103167 2.918378 2.965238 3.345693 8 H 3.291630 2.319568 3.739480 3.856651 3.968684 9 H 2.635088 2.466264 3.433075 3.088216 3.000143 10 C 3.077104 2.849321 2.122988 2.750157 3.973884 11 H 3.792421 3.335206 2.446804 3.428531 4.795886 12 H 3.531392 3.664775 2.302527 2.886338 4.296996 13 H 3.409791 3.937524 1.098977 2.145385 4.271474 14 H 2.147866 1.098182 3.958477 3.408054 2.469223 15 H 2.816780 2.788011 1.099043 2.174783 3.893934 16 H 2.142045 1.102481 2.668223 2.730172 3.094793 6 7 8 9 10 6 H 0.000000 7 C 3.781764 0.000000 8 H 4.762399 1.100852 0.000000 9 H 3.659720 1.099358 1.848740 0.000000 10 C 3.520869 1.394618 2.178645 2.167398 0.000000 11 H 4.285512 2.158194 2.513084 3.128657 1.098941 12 H 3.340681 2.175674 3.101515 2.522823 1.097612 13 H 2.453315 3.643814 4.528273 4.091778 2.558105 14 H 4.272617 2.592892 2.452436 2.752376 3.661784 15 H 3.100555 3.086333 3.624874 3.858097 2.346567 16 H 3.817576 2.376277 2.409827 3.116031 2.737376 11 12 13 14 15 11 H 0.000000 12 H 1.858964 0.000000 13 H 2.787112 2.302292 0.000000 14 H 4.140684 4.501110 5.018640 0.000000 15 H 2.221874 2.886877 1.856336 3.847247 0.000000 16 H 2.848231 3.694774 3.729406 1.864367 2.177897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313087 0.595805 0.220587 2 6 0 -0.487231 1.352971 -0.570080 3 6 0 -0.242493 -1.499619 -0.427804 4 6 0 -1.172558 -0.791522 0.311746 5 1 0 -1.983686 1.096461 0.937996 6 1 0 -1.723726 -1.312728 1.112845 7 6 0 1.307147 0.832264 0.395520 8 1 0 1.783425 1.634435 -0.188909 9 1 0 0.980380 1.136523 1.400129 10 6 0 1.556151 -0.510929 0.114826 11 1 0 2.063115 -0.781489 -0.821900 12 1 0 1.610766 -1.258035 0.917074 13 1 0 0.004197 -2.529280 -0.133365 14 1 0 -0.507712 2.449163 -0.507260 15 1 0 -0.011298 -1.242199 -1.470962 16 1 0 -0.103042 0.933331 -1.514413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3399394 3.9193169 2.4666091 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3405252560 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.000337 -0.001638 0.009499 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.114913282176 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.015605213 0.000201062 -0.003250315 2 6 0.010069185 0.004028051 0.004129150 3 6 0.002609731 -0.003384214 -0.001473815 4 6 -0.002545348 -0.000083451 0.001321834 5 1 -0.000828635 -0.000318979 -0.000050896 6 1 0.000488431 0.000001180 -0.000791668 7 6 -0.001658306 0.009378525 0.004767874 8 1 0.000117034 0.002584036 0.000532202 9 1 -0.000247090 0.001608613 -0.000866600 10 6 0.002511932 -0.013159569 -0.002518077 11 1 0.001348883 0.000808905 -0.001704452 12 1 0.001139294 -0.000494262 -0.003130558 13 1 -0.001074884 0.000566620 0.002657341 14 1 0.000733631 0.000527092 -0.000289510 15 1 0.000204417 -0.001029847 0.000764174 16 1 0.002736939 -0.001233762 -0.000096684 ------------------------------------------------------------------- Cartesian Forces: Max 0.015605213 RMS 0.003993803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014430807 RMS 0.002484029 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10692 0.00065 0.00644 0.00869 0.01532 Eigenvalues --- 0.01653 0.01721 0.01918 0.02315 0.02692 Eigenvalues --- 0.03211 0.03418 0.03698 0.03898 0.04317 Eigenvalues --- 0.04429 0.04766 0.05076 0.05401 0.06044 Eigenvalues --- 0.06881 0.07372 0.07916 0.09396 0.11329 Eigenvalues --- 0.11615 0.12366 0.12697 0.30121 0.38581 Eigenvalues --- 0.38637 0.38709 0.38751 0.40160 0.40424 Eigenvalues --- 0.41010 0.41623 0.42184 0.43168 0.48702 Eigenvalues --- 0.59188 0.77783 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D25 D24 1 -0.65089 -0.53780 -0.17481 -0.16792 -0.16553 D42 D6 R1 R14 D37 1 0.15024 0.12704 0.12456 0.11167 -0.11148 RFO step: Lambda0=7.648859092D-08 Lambda=-3.62362154D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07208528 RMS(Int)= 0.00281526 Iteration 2 RMS(Cart)= 0.00351677 RMS(Int)= 0.00091248 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00091248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59140 0.01443 0.00000 0.02020 0.02040 2.61180 R2 2.64071 -0.00405 0.00000 -0.00326 -0.00259 2.63812 R3 2.08302 0.00062 0.00000 -0.00007 -0.00007 2.08295 R4 3.97441 0.00046 0.00000 0.00009 0.00009 3.97450 R5 2.07526 0.00004 0.00000 0.00197 0.00197 2.07723 R6 2.08339 0.00011 0.00000 -0.00030 -0.00030 2.08309 R7 2.61395 -0.00129 0.00000 0.00314 0.00364 2.61759 R8 4.01187 0.00376 0.00000 0.03363 0.03321 4.04507 R9 2.07677 0.00044 0.00000 0.00102 0.00102 2.07779 R10 2.07689 0.00059 0.00000 0.00255 0.00255 2.07944 R11 2.08488 -0.00015 0.00000 -0.00138 -0.00138 2.08350 R12 2.08031 -0.00037 0.00000 -0.00054 -0.00054 2.07977 R13 2.07749 -0.00015 0.00000 0.00205 0.00205 2.07953 R14 2.63545 -0.01410 0.00000 -0.02477 -0.02548 2.60997 R15 2.07670 0.00017 0.00000 0.00074 0.00074 2.07744 R16 2.07419 0.00087 0.00000 0.00258 0.00258 2.07677 A1 2.12376 -0.00308 0.00000 -0.00822 -0.00900 2.11477 A2 2.08387 0.00216 0.00000 0.00403 0.00437 2.08824 A3 2.05969 0.00086 0.00000 0.00279 0.00310 2.06279 A4 1.68343 0.00146 0.00000 0.03560 0.03377 1.71720 A5 2.10242 -0.00028 0.00000 0.00159 0.00234 2.10476 A6 2.08699 0.00146 0.00000 0.02504 0.02468 2.11166 A7 1.80985 -0.00089 0.00000 -0.02221 -0.02139 1.78846 A8 1.57250 -0.00081 0.00000 -0.00544 -0.00580 1.56670 A9 2.02132 -0.00107 0.00000 -0.02976 -0.03003 1.99130 A10 1.76665 0.00262 0.00000 -0.00199 -0.00392 1.76273 A11 2.07980 -0.00185 0.00000 -0.00178 -0.00179 2.07802 A12 2.12822 0.00089 0.00000 -0.00224 -0.00227 2.12595 A13 1.74942 0.00090 0.00000 0.03522 0.03654 1.78596 A14 1.52608 -0.00112 0.00000 -0.00094 -0.00084 1.52524 A15 2.01145 0.00007 0.00000 -0.00811 -0.00839 2.00305 A16 2.14238 -0.00227 0.00000 -0.01219 -0.01275 2.12963 A17 2.05572 0.00093 0.00000 0.00337 0.00328 2.05900 A18 2.07406 0.00123 0.00000 0.00438 0.00447 2.07853 A19 1.51574 0.00052 0.00000 0.03526 0.03693 1.55268 A20 1.66838 0.00118 0.00000 -0.02701 -0.02512 1.64327 A21 1.87379 -0.00018 0.00000 0.02940 0.02555 1.89934 A22 1.99551 0.00126 0.00000 0.01757 0.01749 2.01300 A23 2.11497 -0.00110 0.00000 -0.01091 -0.01150 2.10347 A24 2.09850 -0.00068 0.00000 -0.02071 -0.02049 2.07801 A25 1.92699 0.00104 0.00000 0.00474 0.00033 1.92732 A26 1.62914 0.00076 0.00000 -0.01423 -0.01233 1.61681 A27 1.48266 0.00089 0.00000 0.03893 0.04093 1.52359 A28 2.08409 -0.00182 0.00000 -0.00049 -0.00020 2.08389 A29 2.11454 0.00019 0.00000 -0.01829 -0.01846 2.09608 A30 2.01804 0.00069 0.00000 0.00820 0.00803 2.02607 D1 -1.05021 0.00034 0.00000 -0.00603 -0.00531 -1.05552 D2 -2.97108 0.00053 0.00000 -0.00350 -0.00297 -2.97405 D3 0.58680 0.00046 0.00000 0.01196 0.01231 0.59912 D4 1.89712 0.00008 0.00000 -0.01415 -0.01394 1.88318 D5 -0.02375 0.00027 0.00000 -0.01163 -0.01160 -0.03535 D6 -2.74905 0.00020 0.00000 0.00383 0.00368 -2.74537 D7 -0.05379 0.00040 0.00000 0.02893 0.02874 -0.02505 D8 2.92671 -0.00029 0.00000 -0.00280 -0.00345 2.92326 D9 -3.00371 0.00051 0.00000 0.03679 0.03709 -2.96662 D10 -0.02321 -0.00019 0.00000 0.00507 0.00490 -0.01831 D11 -2.95632 -0.00054 0.00000 -0.10607 -0.10577 -3.06209 D12 -0.96388 0.00076 0.00000 -0.08506 -0.08534 -1.04922 D13 1.20216 0.00048 0.00000 -0.11009 -0.11099 1.09117 D14 -0.79996 -0.00056 0.00000 -0.09788 -0.09755 -0.89751 D15 1.19248 0.00074 0.00000 -0.07687 -0.07712 1.11536 D16 -2.92467 0.00045 0.00000 -0.10191 -0.10276 -3.02743 D17 1.23603 -0.00200 0.00000 -0.13298 -0.13241 1.10363 D18 -3.05471 -0.00070 0.00000 -0.11197 -0.11198 3.11650 D19 -0.88867 -0.00098 0.00000 -0.13700 -0.13762 -1.02630 D20 0.97089 -0.00080 0.00000 0.01742 0.01613 0.98703 D21 -2.00800 -0.00007 0.00000 0.04957 0.04880 -1.95920 D22 2.86547 0.00128 0.00000 0.05809 0.05721 2.92268 D23 -0.11342 0.00201 0.00000 0.09024 0.08988 -0.02355 D24 -0.66993 -0.00135 0.00000 0.02037 0.02018 -0.64975 D25 2.63436 -0.00062 0.00000 0.05252 0.05284 2.68721 D26 -0.53989 -0.00269 0.00000 -0.14033 -0.14045 -0.68035 D27 -2.68894 -0.00136 0.00000 -0.13440 -0.13445 -2.82339 D28 1.57924 -0.00202 0.00000 -0.14452 -0.14415 1.43508 D29 -2.68191 -0.00192 0.00000 -0.15012 -0.15038 -2.83229 D30 1.45222 -0.00059 0.00000 -0.14420 -0.14437 1.30785 D31 -0.56278 -0.00124 0.00000 -0.15431 -0.15408 -0.71686 D32 1.59066 -0.00182 0.00000 -0.14296 -0.14322 1.44744 D33 -0.55839 -0.00049 0.00000 -0.13703 -0.13721 -0.69561 D34 -2.57340 -0.00115 0.00000 -0.14715 -0.14692 -2.72032 D35 -0.38538 -0.00004 0.00000 0.14999 0.14985 -0.23553 D36 1.47041 0.00064 0.00000 0.13489 0.13429 1.60470 D37 -2.07161 -0.00191 0.00000 0.10636 0.10697 -1.96464 D38 -2.07827 -0.00014 0.00000 0.09175 0.09223 -1.98603 D39 -0.22247 0.00055 0.00000 0.07665 0.07667 -0.14580 D40 2.51868 -0.00201 0.00000 0.04812 0.04936 2.56804 D41 1.49049 0.00098 0.00000 0.12608 0.12540 1.61589 D42 -2.93690 0.00166 0.00000 0.11098 0.10984 -2.82706 D43 -0.19575 -0.00089 0.00000 0.08245 0.08253 -0.11322 Item Value Threshold Converged? Maximum Force 0.014431 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.233370 0.001800 NO RMS Displacement 0.071869 0.001200 NO Predicted change in Energy=-2.584884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510506 0.792846 -0.196631 2 6 0 -1.154765 0.805142 0.071754 3 6 0 -2.717026 3.178444 0.232773 4 6 0 -3.270749 1.961848 -0.130508 5 1 0 -2.968280 -0.100962 -0.651054 6 1 0 -4.289062 1.941054 -0.552647 7 6 0 -0.554840 2.138879 -1.439783 8 1 0 0.492398 1.966352 -1.148620 9 1 0 -0.926735 1.504233 -2.258252 10 6 0 -1.152327 3.363838 -1.216138 11 1 0 -0.622735 4.122103 -0.621914 12 1 0 -1.913508 3.741186 -1.913249 13 1 0 -3.296770 4.098634 0.071253 14 1 0 -0.535838 -0.079853 -0.133198 15 1 0 -1.939593 3.253494 1.007905 16 1 0 -0.732695 1.483313 0.831393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382105 0.000000 3 C 2.432718 2.845900 0.000000 4 C 1.396033 2.419973 1.385168 0.000000 5 H 1.102248 2.152280 3.405699 2.148870 0.000000 6 H 2.146716 3.391752 2.149260 1.102539 2.433922 7 C 2.679898 2.103214 2.924583 3.020216 3.385805 8 H 3.361670 2.356028 3.698353 3.898442 4.061730 9 H 2.695307 2.443288 3.494758 3.198611 3.054120 10 C 3.081240 2.864541 2.140560 2.762586 3.952448 11 H 3.850778 3.430228 2.450926 3.452559 4.830809 12 H 3.463508 3.624401 2.359604 2.861173 4.179448 13 H 3.408549 3.928775 1.099519 2.146448 4.273902 14 H 2.159847 1.099223 3.938022 3.412959 2.487045 15 H 2.798506 2.736195 1.100392 2.176307 3.881072 16 H 2.166608 1.102321 2.677570 2.756078 3.115352 6 7 8 9 10 6 H 0.000000 7 C 3.843248 0.000000 8 H 4.818524 1.100567 0.000000 9 H 3.795411 1.100442 1.859778 0.000000 10 C 3.507655 1.381135 2.159316 2.143601 0.000000 11 H 4.266582 2.146322 2.483586 3.102138 1.099334 12 H 3.276426 2.153494 3.085948 2.469151 1.098978 13 H 2.455412 3.693515 4.515806 4.215991 2.606901 14 H 4.283303 2.574936 2.505056 2.679176 3.662216 15 H 3.110920 3.025076 3.495986 3.841039 2.361849 16 H 3.843544 2.370578 2.377948 3.095804 2.811556 11 12 13 14 15 11 H 0.000000 12 H 1.865138 0.000000 13 H 2.762516 2.445287 0.000000 14 H 4.231173 4.434737 5.012414 0.000000 15 H 2.268238 2.961699 1.852972 3.792604 0.000000 16 H 3.014532 3.745046 3.740614 1.847344 2.149721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226150 0.767851 0.248057 2 6 0 -0.296517 1.409257 -0.548557 3 6 0 -0.460765 -1.430482 -0.458792 4 6 0 -1.294148 -0.625545 0.300313 5 1 0 -1.795338 1.345298 0.994736 6 1 0 -1.901076 -1.084115 1.098401 7 6 0 1.449163 0.637294 0.334723 8 1 0 2.045610 1.285757 -0.324819 9 1 0 1.226447 1.053811 1.328647 10 6 0 1.463222 -0.733875 0.169707 11 1 0 1.963076 -1.166610 -0.708599 12 1 0 1.360077 -1.394948 1.041542 13 1 0 -0.406273 -2.505350 -0.233779 14 1 0 -0.143782 2.494753 -0.466944 15 1 0 -0.168404 -1.158783 -1.484252 16 1 0 0.010842 0.983192 -1.517635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3703976 3.8481644 2.4440422 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1121751490 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997279 -0.000503 -0.001443 0.073705 Ang= -8.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112701846251 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000583914 0.000149657 -0.001169293 2 6 0.000890407 0.000625512 0.001985995 3 6 -0.001139933 -0.004343699 0.000569070 4 6 0.001365401 0.004969858 -0.000628802 5 1 0.000043074 -0.000276333 0.000802952 6 1 -0.000218400 -0.000030304 0.000384141 7 6 0.001141097 -0.001837871 -0.000801653 8 1 -0.000338380 0.000033678 0.000768053 9 1 0.001030279 -0.000783567 0.000172982 10 6 -0.002121931 0.000540366 0.000256439 11 1 -0.000871275 0.001065134 -0.000353678 12 1 -0.000126471 0.000566610 -0.000051250 13 1 0.000968807 0.000362212 0.000138420 14 1 -0.000876355 0.000024149 -0.001135686 15 1 0.000099741 -0.001070832 -0.000550274 16 1 -0.000429975 0.000005430 -0.000387417 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969858 RMS 0.001251017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004418240 RMS 0.000703072 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10698 0.00080 0.00602 0.00873 0.01554 Eigenvalues --- 0.01679 0.01716 0.01952 0.02470 0.02739 Eigenvalues --- 0.03227 0.03432 0.03739 0.03921 0.04303 Eigenvalues --- 0.04496 0.04800 0.05105 0.05437 0.06164 Eigenvalues --- 0.06908 0.07462 0.07957 0.09548 0.11346 Eigenvalues --- 0.11837 0.12389 0.12685 0.30431 0.38582 Eigenvalues --- 0.38639 0.38714 0.38755 0.40169 0.40415 Eigenvalues --- 0.41008 0.41620 0.42185 0.43203 0.48691 Eigenvalues --- 0.59123 0.78050 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D25 D24 1 -0.65264 -0.53822 -0.17173 -0.16731 -0.16397 D42 R1 D6 R14 A14 1 0.15168 0.12867 0.12599 0.11113 0.10752 RFO step: Lambda0=6.637743800D-07 Lambda=-1.82885370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08475204 RMS(Int)= 0.00410253 Iteration 2 RMS(Cart)= 0.00509679 RMS(Int)= 0.00123692 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00123691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61180 -0.00045 0.00000 0.00644 0.00746 2.61926 R2 2.63812 0.00040 0.00000 0.00397 0.00478 2.64290 R3 2.08295 -0.00012 0.00000 0.00057 0.00057 2.08352 R4 3.97450 -0.00064 0.00000 -0.00871 -0.00869 3.96581 R5 2.07723 -0.00030 0.00000 0.00032 0.00032 2.07755 R6 2.08309 -0.00043 0.00000 -0.00379 -0.00379 2.07929 R7 2.61759 -0.00442 0.00000 -0.02281 -0.02297 2.59462 R8 4.04507 -0.00080 0.00000 0.00192 0.00133 4.04640 R9 2.07779 -0.00023 0.00000 -0.00131 -0.00131 2.07648 R10 2.07944 -0.00039 0.00000 -0.00178 -0.00178 2.07766 R11 2.08350 0.00006 0.00000 0.00147 0.00147 2.08497 R12 2.07977 -0.00012 0.00000 0.00142 0.00142 2.08119 R13 2.07953 -0.00002 0.00000 -0.00282 -0.00282 2.07671 R14 2.60997 0.00227 0.00000 0.01392 0.01313 2.62310 R15 2.07744 0.00012 0.00000 0.00241 0.00241 2.07985 R16 2.07677 0.00031 0.00000 -0.00139 -0.00139 2.07538 A1 2.11477 -0.00038 0.00000 0.01051 0.00988 2.12465 A2 2.08824 -0.00001 0.00000 -0.00557 -0.00558 2.08266 A3 2.06279 0.00050 0.00000 0.00148 0.00141 2.06420 A4 1.71720 0.00010 0.00000 -0.00767 -0.00987 1.70733 A5 2.10476 -0.00016 0.00000 -0.02172 -0.02164 2.08312 A6 2.11166 -0.00027 0.00000 -0.00446 -0.00431 2.10736 A7 1.78846 -0.00057 0.00000 -0.01195 -0.01088 1.77758 A8 1.56670 0.00020 0.00000 0.01464 0.01477 1.58147 A9 1.99130 0.00054 0.00000 0.02954 0.02952 2.02082 A10 1.76273 0.00071 0.00000 -0.04410 -0.04701 1.71571 A11 2.07802 0.00004 0.00000 0.01148 0.01195 2.08997 A12 2.12595 -0.00003 0.00000 0.00263 0.00200 2.12795 A13 1.78596 -0.00096 0.00000 -0.00073 0.00118 1.78714 A14 1.52524 -0.00014 0.00000 0.01059 0.01100 1.53624 A15 2.00305 0.00012 0.00000 0.00077 0.00048 2.00353 A16 2.12963 -0.00030 0.00000 -0.00408 -0.00579 2.12383 A17 2.05900 0.00027 0.00000 -0.00131 -0.00068 2.05833 A18 2.07853 0.00014 0.00000 0.00844 0.00926 2.08779 A19 1.55268 0.00006 0.00000 0.01111 0.01395 1.56663 A20 1.64327 0.00020 0.00000 -0.04365 -0.04214 1.60113 A21 1.89934 -0.00097 0.00000 0.02687 0.02171 1.92105 A22 2.01300 -0.00035 0.00000 -0.01440 -0.01463 1.99837 A23 2.10347 -0.00009 0.00000 -0.02303 -0.02292 2.08055 A24 2.07801 0.00074 0.00000 0.03730 0.03808 2.11608 A25 1.92732 -0.00048 0.00000 0.00180 -0.00470 1.92262 A26 1.61681 -0.00010 0.00000 -0.06358 -0.06199 1.55483 A27 1.52359 0.00020 0.00000 0.05726 0.05928 1.58287 A28 2.08389 0.00001 0.00000 -0.00361 -0.00343 2.08046 A29 2.09608 0.00078 0.00000 0.03160 0.03090 2.12697 A30 2.02607 -0.00068 0.00000 -0.02772 -0.02680 1.99927 D1 -1.05552 -0.00079 0.00000 -0.01762 -0.01611 -1.07163 D2 -2.97405 -0.00010 0.00000 0.01025 0.01113 -2.96292 D3 0.59912 -0.00054 0.00000 -0.00590 -0.00556 0.59356 D4 1.88318 -0.00011 0.00000 0.01955 0.02027 1.90345 D5 -0.03535 0.00057 0.00000 0.04742 0.04751 0.01215 D6 -2.74537 0.00014 0.00000 0.03126 0.03082 -2.71455 D7 -0.02505 -0.00014 0.00000 0.02721 0.02714 0.00208 D8 2.92326 0.00052 0.00000 0.04635 0.04555 2.96881 D9 -2.96662 -0.00075 0.00000 -0.00861 -0.00807 -2.97469 D10 -0.01831 -0.00009 0.00000 0.01053 0.01034 -0.00797 D11 -3.06209 -0.00025 0.00000 -0.15220 -0.15197 3.06913 D12 -1.04922 -0.00059 0.00000 -0.16647 -0.16640 -1.21562 D13 1.09117 0.00002 0.00000 -0.13697 -0.13734 0.95383 D14 -0.89751 -0.00057 0.00000 -0.18228 -0.18196 -1.07947 D15 1.11536 -0.00091 0.00000 -0.19655 -0.19638 0.91898 D16 -3.02743 -0.00031 0.00000 -0.16705 -0.16733 3.08842 D17 1.10363 -0.00002 0.00000 -0.14951 -0.14920 0.95442 D18 3.11650 -0.00036 0.00000 -0.16378 -0.16363 2.95287 D19 -1.02630 0.00025 0.00000 -0.13428 -0.13457 -1.16087 D20 0.98703 0.00088 0.00000 0.04472 0.04310 1.03012 D21 -1.95920 0.00020 0.00000 0.02644 0.02548 -1.93372 D22 2.92268 0.00020 0.00000 0.01914 0.01799 2.94067 D23 -0.02355 -0.00047 0.00000 0.00086 0.00038 -0.02317 D24 -0.64975 0.00060 0.00000 0.05937 0.05927 -0.59048 D25 2.68721 -0.00007 0.00000 0.04109 0.04166 2.72887 D26 -0.68035 -0.00099 0.00000 -0.17719 -0.17617 -0.85652 D27 -2.82339 -0.00082 0.00000 -0.14367 -0.14368 -2.96707 D28 1.43508 -0.00015 0.00000 -0.11943 -0.11811 1.31697 D29 -2.83229 -0.00095 0.00000 -0.17226 -0.17196 -3.00425 D30 1.30785 -0.00078 0.00000 -0.13874 -0.13947 1.16838 D31 -0.71686 -0.00011 0.00000 -0.11451 -0.11390 -0.83076 D32 1.44744 -0.00100 0.00000 -0.17535 -0.17497 1.27247 D33 -0.69561 -0.00083 0.00000 -0.14183 -0.14248 -0.83808 D34 -2.72032 -0.00016 0.00000 -0.11759 -0.11691 -2.83723 D35 -0.23553 0.00009 0.00000 0.17517 0.17609 -0.05944 D36 1.60470 -0.00036 0.00000 0.09375 0.09343 1.69814 D37 -1.96464 -0.00022 0.00000 0.08773 0.08861 -1.87604 D38 -1.98603 0.00069 0.00000 0.15401 0.15532 -1.83071 D39 -0.14580 0.00024 0.00000 0.07259 0.07266 -0.07314 D40 2.56804 0.00039 0.00000 0.06656 0.06783 2.63587 D41 1.61589 0.00007 0.00000 0.15780 0.15785 1.77374 D42 -2.82706 -0.00038 0.00000 0.07638 0.07519 -2.75187 D43 -0.11322 -0.00024 0.00000 0.07035 0.07036 -0.04286 Item Value Threshold Converged? Maximum Force 0.004418 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.324099 0.001800 NO RMS Displacement 0.084733 0.001200 NO Predicted change in Energy=-1.445531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519361 0.818748 -0.228601 2 6 0 -1.163907 0.782561 0.058763 3 6 0 -2.686689 3.180652 0.273264 4 6 0 -3.262959 1.998319 -0.120653 5 1 0 -2.995016 -0.057105 -0.700041 6 1 0 -4.291287 1.999451 -0.520465 7 6 0 -0.525229 2.144575 -1.404519 8 1 0 0.502343 2.074667 -1.014499 9 1 0 -0.755229 1.435903 -2.212340 10 6 0 -1.218243 3.340499 -1.276935 11 1 0 -0.754557 4.173834 -0.727497 12 1 0 -1.991230 3.642289 -1.996348 13 1 0 -3.244911 4.121166 0.167263 14 1 0 -0.582248 -0.114222 -0.198359 15 1 0 -1.864669 3.212093 1.002704 16 1 0 -0.739839 1.417121 0.851349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386052 0.000000 3 C 2.420425 2.848809 0.000000 4 C 1.398564 2.432340 1.373015 0.000000 5 H 1.102552 2.152622 3.394917 2.152267 0.000000 6 H 2.149179 3.405412 2.144755 1.103317 2.437620 7 C 2.667801 2.098615 2.925802 3.027354 3.382829 8 H 3.365362 2.365971 3.612680 3.870696 4.107902 9 H 2.725484 2.398288 3.599015 3.313636 3.087519 10 C 3.025085 2.886189 2.141261 2.705421 3.877299 11 H 3.823616 3.505211 2.391875 3.375383 4.787616 12 H 3.372868 3.617456 2.418245 2.799672 4.046420 13 H 3.404277 3.935560 1.098824 2.142359 4.274648 14 H 2.150291 1.099391 3.937930 3.413954 2.465035 15 H 2.769989 2.699021 1.099449 2.165732 3.855474 16 H 2.165881 1.100315 2.689693 2.765631 3.109016 6 7 8 9 10 6 H 0.000000 7 C 3.871150 0.000000 8 H 4.819607 1.101320 0.000000 9 H 3.960270 1.098950 1.850494 0.000000 10 C 3.437187 1.388085 2.152120 2.171831 0.000000 11 H 4.156833 2.151474 2.463467 3.114647 1.100607 12 H 3.188637 2.177744 3.104734 2.538206 1.098245 13 H 2.463645 3.711344 4.430195 4.367111 2.608166 14 H 4.281161 2.561296 2.575589 2.547338 3.674631 15 H 3.111112 2.954389 3.311433 3.836954 2.372996 16 H 3.851463 2.379955 2.335973 3.063785 2.908237 11 12 13 14 15 11 H 0.000000 12 H 1.849834 0.000000 13 H 2.646740 2.546026 0.000000 14 H 4.324015 4.396518 5.016170 0.000000 15 H 2.269557 3.032392 1.851876 3.761852 0.000000 16 H 3.176860 3.824491 3.749029 1.863259 2.123693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095911 0.898090 0.286877 2 6 0 -0.125499 1.456300 -0.530340 3 6 0 -0.643247 -1.344923 -0.502076 4 6 0 -1.347231 -0.477675 0.296333 5 1 0 -1.576007 1.521949 1.058842 6 1 0 -2.010119 -0.876584 1.082946 7 6 0 1.534077 0.450869 0.269097 8 1 0 2.176975 0.912902 -0.496483 9 1 0 1.466145 1.016419 1.208900 10 6 0 1.321061 -0.920399 0.237028 11 1 0 1.741240 -1.509840 -0.592035 12 1 0 1.116890 -1.496935 1.149202 13 1 0 -0.728060 -2.428092 -0.337861 14 1 0 0.158357 2.508879 -0.388343 15 1 0 -0.287992 -1.056583 -1.501798 16 1 0 0.083074 1.034314 -1.524884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3329135 3.8986374 2.4624529 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2147354651 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997886 -0.001637 -0.004187 0.064832 Ang= -7.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112218412003 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001756373 -0.001983896 0.002592574 2 6 -0.007287339 0.000977620 -0.001943092 3 6 0.003148159 0.006426588 0.000812493 4 6 -0.003042977 -0.008777625 -0.002462809 5 1 0.000205763 0.000550561 -0.000158318 6 1 0.000364825 0.000015816 0.000045164 7 6 -0.001026457 0.006284714 0.000521930 8 1 0.000036444 0.000113037 0.000413210 9 1 -0.001396757 0.001444886 -0.000930821 10 6 0.004381857 -0.003522146 0.000791698 11 1 0.000760992 0.000451190 -0.000782484 12 1 -0.000457263 -0.002799030 -0.000075828 13 1 0.000446678 0.000685861 0.000145918 14 1 0.000678104 0.000793710 0.000838526 15 1 0.000424795 -0.000398804 0.000557769 16 1 0.001006804 -0.000262481 -0.000365929 ------------------------------------------------------------------- Cartesian Forces: Max 0.008777625 RMS 0.002534227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007928454 RMS 0.001459576 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10420 0.00050 0.00763 0.01083 0.01585 Eigenvalues --- 0.01680 0.01742 0.02047 0.02459 0.02735 Eigenvalues --- 0.03224 0.03448 0.03795 0.03910 0.04325 Eigenvalues --- 0.04560 0.04801 0.05158 0.05473 0.06135 Eigenvalues --- 0.06902 0.07433 0.07714 0.09616 0.11445 Eigenvalues --- 0.11947 0.12434 0.12704 0.31145 0.38583 Eigenvalues --- 0.38641 0.38713 0.38756 0.40180 0.40398 Eigenvalues --- 0.41011 0.41620 0.42186 0.43293 0.48703 Eigenvalues --- 0.58994 0.78161 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D25 D24 1 0.64829 0.54790 0.17439 0.16701 0.16238 D42 R1 D6 R14 D37 1 -0.14872 -0.13621 -0.12844 -0.11977 0.10903 RFO step: Lambda0=1.124426605D-05 Lambda=-1.79243019D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05497172 RMS(Int)= 0.00179747 Iteration 2 RMS(Cart)= 0.00212071 RMS(Int)= 0.00053044 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00053044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 -0.00371 0.00000 -0.01624 -0.01647 2.60279 R2 2.64290 -0.00255 0.00000 -0.00442 -0.00394 2.63896 R3 2.08352 -0.00046 0.00000 -0.00103 -0.00103 2.08249 R4 3.96581 0.00191 0.00000 0.04592 0.04578 4.01159 R5 2.07755 -0.00048 0.00000 -0.00093 -0.00093 2.07662 R6 2.07929 -0.00003 0.00000 0.00055 0.00055 2.07985 R7 2.59462 0.00793 0.00000 0.03745 0.03817 2.63280 R8 4.04640 0.00014 0.00000 -0.04041 -0.04062 4.00578 R9 2.07648 0.00035 0.00000 -0.00094 -0.00094 2.07554 R10 2.07766 0.00068 0.00000 0.00265 0.00265 2.08031 R11 2.08497 -0.00036 0.00000 -0.00398 -0.00398 2.08098 R12 2.08119 0.00017 0.00000 -0.00147 -0.00147 2.07972 R13 2.07671 0.00004 0.00000 0.00176 0.00176 2.07848 R14 2.62310 -0.00736 0.00000 -0.02691 -0.02737 2.59573 R15 2.07985 0.00027 0.00000 0.00000 0.00000 2.07984 R16 2.07538 -0.00040 0.00000 0.00312 0.00312 2.07850 A1 2.12465 -0.00110 0.00000 -0.00771 -0.00868 2.11597 A2 2.08266 0.00063 0.00000 0.00525 0.00562 2.08828 A3 2.06420 0.00032 0.00000 -0.00034 0.00007 2.06427 A4 1.70733 0.00284 0.00000 0.05585 0.05466 1.76199 A5 2.08312 -0.00093 0.00000 0.01142 0.01191 2.09503 A6 2.10736 0.00126 0.00000 0.01437 0.01468 2.12204 A7 1.77758 -0.00043 0.00000 -0.01407 -0.01444 1.76314 A8 1.58147 -0.00202 0.00000 -0.04971 -0.04971 1.53176 A9 2.02082 -0.00049 0.00000 -0.02406 -0.02489 1.99593 A10 1.71571 0.00091 0.00000 0.03026 0.02967 1.74538 A11 2.08997 0.00023 0.00000 0.00612 0.00614 2.09611 A12 2.12795 -0.00027 0.00000 -0.01888 -0.01900 2.10896 A13 1.78714 -0.00028 0.00000 -0.01528 -0.01494 1.77219 A14 1.53624 -0.00056 0.00000 0.00405 0.00442 1.54066 A15 2.00353 -0.00003 0.00000 0.00439 0.00429 2.00782 A16 2.12383 -0.00122 0.00000 -0.00757 -0.00749 2.11634 A17 2.05833 0.00052 0.00000 0.01204 0.01196 2.07029 A18 2.08779 0.00062 0.00000 -0.00412 -0.00414 2.08364 A19 1.56663 0.00060 0.00000 0.01490 0.01505 1.58168 A20 1.60113 -0.00007 0.00000 -0.02565 -0.02452 1.57661 A21 1.92105 0.00016 0.00000 0.00928 0.00711 1.92816 A22 1.99837 0.00083 0.00000 0.01464 0.01468 2.01305 A23 2.08055 -0.00043 0.00000 0.01036 0.01081 2.09137 A24 2.11608 -0.00062 0.00000 -0.02289 -0.02320 2.09288 A25 1.92262 0.00019 0.00000 -0.00510 -0.00729 1.91533 A26 1.55483 -0.00009 0.00000 0.00715 0.00840 1.56323 A27 1.58287 0.00047 0.00000 0.00534 0.00541 1.58827 A28 2.08046 0.00031 0.00000 0.01935 0.01945 2.09992 A29 2.12697 -0.00136 0.00000 -0.03878 -0.03856 2.08842 A30 1.99927 0.00090 0.00000 0.01860 0.01851 2.01778 D1 -1.07163 0.00147 0.00000 0.05936 0.05958 -1.01204 D2 -2.96292 0.00048 0.00000 0.03673 0.03654 -2.92638 D3 0.59356 0.00106 0.00000 0.03760 0.03760 0.63116 D4 1.90345 0.00047 0.00000 0.03962 0.03976 1.94321 D5 0.01215 -0.00051 0.00000 0.01699 0.01672 0.02888 D6 -2.71455 0.00007 0.00000 0.01786 0.01778 -2.69677 D7 0.00208 -0.00033 0.00000 -0.00294 -0.00298 -0.00089 D8 2.96881 -0.00077 0.00000 -0.00104 -0.00118 2.96763 D9 -2.97469 0.00063 0.00000 0.01607 0.01605 -2.95864 D10 -0.00797 0.00018 0.00000 0.01798 0.01785 0.00989 D11 3.06913 0.00080 0.00000 -0.07996 -0.08064 2.98849 D12 -1.21562 0.00164 0.00000 -0.06508 -0.06593 -1.28154 D13 0.95383 0.00098 0.00000 -0.09954 -0.10066 0.85317 D14 -1.07947 0.00063 0.00000 -0.05326 -0.05354 -1.13300 D15 0.91898 0.00148 0.00000 -0.03838 -0.03882 0.88015 D16 3.08842 0.00081 0.00000 -0.07284 -0.07356 3.01487 D17 0.95442 -0.00041 0.00000 -0.09156 -0.09099 0.86343 D18 2.95287 0.00044 0.00000 -0.07668 -0.07628 2.87659 D19 -1.16087 -0.00023 0.00000 -0.11114 -0.11101 -1.27188 D20 1.03012 -0.00074 0.00000 0.00210 0.00156 1.03168 D21 -1.93372 -0.00027 0.00000 -0.00141 -0.00183 -1.93554 D22 2.94067 -0.00039 0.00000 0.00577 0.00555 2.94622 D23 -0.02317 0.00008 0.00000 0.00226 0.00217 -0.02100 D24 -0.59048 -0.00060 0.00000 -0.01847 -0.01835 -0.60883 D25 2.72887 -0.00013 0.00000 -0.02198 -0.02174 2.70713 D26 -0.85652 0.00059 0.00000 -0.06907 -0.06918 -0.92570 D27 -2.96707 0.00026 0.00000 -0.09201 -0.09227 -3.05934 D28 1.31697 -0.00064 0.00000 -0.11059 -0.11085 1.20613 D29 -3.00425 0.00011 0.00000 -0.08159 -0.08150 -3.08575 D30 1.16838 -0.00023 0.00000 -0.10454 -0.10459 1.06380 D31 -0.83076 -0.00112 0.00000 -0.12312 -0.12316 -0.95392 D32 1.27247 0.00028 0.00000 -0.08603 -0.08591 1.18656 D33 -0.83808 -0.00006 0.00000 -0.10898 -0.10900 -0.94708 D34 -2.83723 -0.00095 0.00000 -0.12756 -0.12757 -2.96480 D35 -0.05944 0.00096 0.00000 0.10664 0.10580 0.04636 D36 1.69814 0.00112 0.00000 0.12154 0.12091 1.81905 D37 -1.87604 0.00094 0.00000 0.12420 0.12395 -1.75209 D38 -1.83071 0.00032 0.00000 0.07709 0.07681 -1.75390 D39 -0.07314 0.00048 0.00000 0.09198 0.09192 0.01878 D40 2.63587 0.00030 0.00000 0.09465 0.09496 2.73083 D41 1.77374 0.00065 0.00000 0.06794 0.06727 1.84101 D42 -2.75187 0.00081 0.00000 0.08283 0.08238 -2.66949 D43 -0.04286 0.00063 0.00000 0.08550 0.08542 0.04256 Item Value Threshold Converged? Maximum Force 0.007928 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.192417 0.001800 NO RMS Displacement 0.054801 0.001200 NO Predicted change in Energy=-1.120792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553206 0.799682 -0.218226 2 6 0 -1.199477 0.760235 0.032607 3 6 0 -2.655221 3.180395 0.263513 4 6 0 -3.276013 1.989325 -0.106650 5 1 0 -3.047642 -0.070176 -0.680067 6 1 0 -4.313755 2.012463 -0.474370 7 6 0 -0.487835 2.187418 -1.368526 8 1 0 0.516711 2.143545 -0.921142 9 1 0 -0.668235 1.479593 -2.190829 10 6 0 -1.221227 3.346104 -1.288780 11 1 0 -0.802065 4.236047 -0.795184 12 1 0 -2.013687 3.540467 -2.026344 13 1 0 -3.192215 4.133850 0.169248 14 1 0 -0.612849 -0.124281 -0.252140 15 1 0 -1.824524 3.182947 0.985880 16 1 0 -0.741791 1.372939 0.824094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377336 0.000000 3 C 2.431106 2.833669 0.000000 4 C 1.396478 2.417034 1.393216 0.000000 5 H 1.102005 2.147835 3.407425 2.150001 0.000000 6 H 2.153133 3.394676 2.158535 1.101209 2.445964 7 C 2.741306 2.122842 2.889138 3.066840 3.481855 8 H 3.424098 2.401767 3.541132 3.882259 4.202771 9 H 2.811860 2.396531 3.586731 3.377001 3.216483 10 C 3.066679 2.904006 2.119767 2.731377 3.921388 11 H 3.899741 3.595058 2.381056 3.412075 4.857923 12 H 3.327503 3.554139 2.405133 2.772135 3.989770 13 H 3.416891 3.920581 1.098328 2.163822 4.291394 14 H 2.149381 1.098900 3.918936 3.403078 2.472704 15 H 2.767815 2.677489 1.100853 2.173746 3.854115 16 H 2.167090 1.100607 2.691164 2.769205 3.108380 6 7 8 9 10 6 H 0.000000 7 C 3.932911 0.000000 8 H 4.852853 1.100541 0.000000 9 H 4.064480 1.099882 1.859310 0.000000 10 C 3.464908 1.373600 2.145165 2.145543 0.000000 11 H 4.168838 2.150428 2.476610 3.092535 1.100606 12 H 3.167607 2.142823 3.094475 2.466678 1.099896 13 H 2.484426 3.669744 4.348149 4.357238 2.575109 14 H 4.279225 2.570194 2.620401 2.516742 3.672644 15 H 3.114262 2.884622 3.193505 3.785486 2.358955 16 H 3.854079 2.352754 2.285499 3.017705 2.930439 11 12 13 14 15 11 H 0.000000 12 H 1.862153 0.000000 13 H 2.579417 2.561573 0.000000 14 H 4.398085 4.305871 4.996236 0.000000 15 H 2.307950 3.039260 1.855177 3.733444 0.000000 16 H 3.289845 3.800118 3.749138 1.848397 2.115329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294051 0.658991 0.277918 2 6 0 -0.430449 1.404764 -0.493489 3 6 0 -0.326092 -1.426930 -0.510920 4 6 0 -1.247221 -0.736696 0.274032 5 1 0 -1.914203 1.158362 1.039794 6 1 0 -1.837237 -1.286339 1.023989 7 6 0 1.445995 0.729769 0.234382 8 1 0 1.966387 1.271340 -0.570033 9 1 0 1.296841 1.297815 1.164337 10 6 0 1.482541 -0.642919 0.268558 11 1 0 2.044343 -1.202888 -0.494427 12 1 0 1.321989 -1.168070 1.221559 13 1 0 -0.178240 -2.505635 -0.366487 14 1 0 -0.342073 2.487778 -0.329631 15 1 0 -0.027493 -1.043877 -1.498840 16 1 0 -0.114647 1.069648 -1.493140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995986 3.8214975 2.4327174 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0904089025 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994898 -0.001133 0.004663 -0.100771 Ang= -11.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112075885289 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003275619 0.001518664 -0.002053577 2 6 0.005623770 -0.001230232 0.002212013 3 6 -0.005067773 -0.012057337 -0.002530603 4 6 0.004713646 0.012548496 0.003737274 5 1 -0.000148244 -0.000120014 -0.000140339 6 1 0.000088618 0.000084410 -0.000245495 7 6 0.005796815 -0.007232539 -0.002142781 8 1 0.000166214 -0.000720219 -0.000029375 9 1 0.000015182 -0.000788728 0.000328251 10 6 -0.006278530 0.007356953 0.000564072 11 1 -0.000254091 0.000107684 -0.000234015 12 1 -0.000090090 0.001152752 -0.000066760 13 1 -0.000253057 -0.000509161 -0.000008697 14 1 -0.000039835 -0.000582408 0.000158684 15 1 -0.000467573 -0.000068014 0.000043238 16 1 -0.000529434 0.000539692 0.000408108 ------------------------------------------------------------------- Cartesian Forces: Max 0.012548496 RMS 0.003580337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012898543 RMS 0.001933485 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10422 -0.00263 0.00552 0.00809 0.01457 Eigenvalues --- 0.01655 0.01742 0.01953 0.02439 0.02736 Eigenvalues --- 0.03199 0.03454 0.03827 0.03909 0.04479 Eigenvalues --- 0.04750 0.04973 0.05237 0.05465 0.06171 Eigenvalues --- 0.06905 0.07490 0.07700 0.09614 0.11504 Eigenvalues --- 0.12138 0.12407 0.12754 0.35159 0.38587 Eigenvalues --- 0.38665 0.38718 0.38757 0.40190 0.40471 Eigenvalues --- 0.41066 0.41623 0.42185 0.44005 0.49094 Eigenvalues --- 0.58984 0.78336 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D25 D24 1 0.64558 0.55084 0.17244 0.17030 0.16488 D42 R1 D6 R14 D37 1 -0.14942 -0.13503 -0.13049 -0.11439 0.10518 RFO step: Lambda0=4.498662930D-07 Lambda=-2.95476006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07861778 RMS(Int)= 0.00335324 Iteration 2 RMS(Cart)= 0.00379534 RMS(Int)= 0.00071199 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00071198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60279 0.00430 0.00000 0.03174 0.03170 2.63448 R2 2.63896 0.00141 0.00000 -0.00003 0.00006 2.63902 R3 2.08249 0.00022 0.00000 0.00066 0.00066 2.08314 R4 4.01159 -0.00022 0.00000 0.01044 0.00986 4.02145 R5 2.07662 0.00041 0.00000 -0.00012 -0.00012 2.07650 R6 2.07985 0.00037 0.00000 0.00069 0.00069 2.08053 R7 2.63280 -0.01290 0.00000 -0.10291 -0.10277 2.53003 R8 4.00578 0.00038 0.00000 0.02481 0.02535 4.03113 R9 2.07554 -0.00032 0.00000 0.00592 0.00592 2.08146 R10 2.08031 -0.00032 0.00000 0.00032 0.00032 2.08063 R11 2.08098 0.00000 0.00000 0.00609 0.00609 2.08708 R12 2.07972 0.00017 0.00000 -0.00031 -0.00031 2.07941 R13 2.07848 0.00026 0.00000 -0.00352 -0.00352 2.07495 R14 2.59573 0.01001 0.00000 0.05327 0.05315 2.64888 R15 2.07984 -0.00011 0.00000 -0.00421 -0.00421 2.07564 R16 2.07850 0.00031 0.00000 -0.00242 -0.00242 2.07608 A1 2.11597 0.00076 0.00000 0.01309 0.01257 2.12854 A2 2.08828 -0.00034 0.00000 -0.00882 -0.00863 2.07965 A3 2.06427 -0.00027 0.00000 -0.00026 -0.00030 2.06397 A4 1.76199 -0.00218 0.00000 0.03059 0.02861 1.79060 A5 2.09503 0.00098 0.00000 0.00024 0.00018 2.09520 A6 2.12204 -0.00101 0.00000 -0.01211 -0.01185 2.11019 A7 1.76314 0.00026 0.00000 -0.00789 -0.00630 1.75684 A8 1.53176 0.00175 0.00000 -0.00538 -0.00535 1.52641 A9 1.99593 0.00012 0.00000 0.00399 0.00383 1.99975 A10 1.74538 0.00054 0.00000 0.01599 0.01452 1.75990 A11 2.09611 -0.00066 0.00000 -0.00742 -0.00791 2.08820 A12 2.10896 0.00034 0.00000 0.03782 0.03731 2.14627 A13 1.77219 -0.00064 0.00000 -0.07571 -0.07527 1.69692 A14 1.54066 0.00067 0.00000 0.02746 0.02673 1.56739 A15 2.00782 0.00013 0.00000 -0.01687 -0.01670 1.99112 A16 2.11634 0.00131 0.00000 0.02084 0.01992 2.13626 A17 2.07029 -0.00053 0.00000 -0.01565 -0.01623 2.05406 A18 2.08364 -0.00069 0.00000 0.00482 0.00428 2.08792 A19 1.58168 -0.00031 0.00000 0.00688 0.00812 1.58980 A20 1.57661 0.00110 0.00000 0.01529 0.01657 1.59318 A21 1.92816 -0.00175 0.00000 -0.00196 -0.00519 1.92297 A22 2.01305 -0.00048 0.00000 0.01982 0.01953 2.03258 A23 2.09137 0.00104 0.00000 -0.02423 -0.02428 2.06708 A24 2.09288 -0.00015 0.00000 -0.00230 -0.00181 2.09107 A25 1.91533 -0.00048 0.00000 -0.00897 -0.01131 1.90403 A26 1.56323 0.00098 0.00000 0.01484 0.01575 1.57898 A27 1.58827 -0.00067 0.00000 -0.04461 -0.04396 1.54431 A28 2.09992 -0.00036 0.00000 -0.01306 -0.01309 2.08682 A29 2.08842 0.00090 0.00000 -0.00283 -0.00340 2.08501 A30 2.01778 -0.00051 0.00000 0.03433 0.03421 2.05199 D1 -1.01204 -0.00167 0.00000 0.03370 0.03557 -0.97648 D2 -2.92638 -0.00090 0.00000 0.02237 0.02347 -2.90291 D3 0.63116 -0.00119 0.00000 0.04366 0.04400 0.67516 D4 1.94321 -0.00079 0.00000 0.05886 0.06004 2.00326 D5 0.02888 -0.00001 0.00000 0.04754 0.04795 0.07682 D6 -2.69677 -0.00031 0.00000 0.06882 0.06848 -2.62829 D7 -0.00089 0.00006 0.00000 0.01880 0.01943 0.01853 D8 2.96763 0.00059 0.00000 0.08564 0.08522 3.05285 D9 -2.95864 -0.00080 0.00000 -0.00511 -0.00396 -2.96260 D10 0.00989 -0.00028 0.00000 0.06173 0.06184 0.07173 D11 2.98849 -0.00045 0.00000 -0.17285 -0.17267 2.81581 D12 -1.28154 -0.00092 0.00000 -0.15272 -0.15256 -1.43410 D13 0.85317 -0.00102 0.00000 -0.14890 -0.14843 0.70474 D14 -1.13300 -0.00009 0.00000 -0.16431 -0.16422 -1.29723 D15 0.88015 -0.00056 0.00000 -0.14418 -0.14411 0.73604 D16 3.01487 -0.00066 0.00000 -0.14036 -0.13998 2.87488 D17 0.86343 0.00039 0.00000 -0.16165 -0.16161 0.70183 D18 2.87659 -0.00008 0.00000 -0.14152 -0.14150 2.73509 D19 -1.27188 -0.00018 0.00000 -0.13770 -0.13737 -1.40925 D20 1.03168 0.00141 0.00000 -0.01830 -0.01869 1.01299 D21 -1.93554 0.00087 0.00000 -0.08367 -0.08378 -2.01932 D22 2.94622 0.00073 0.00000 -0.10285 -0.10326 2.84297 D23 -0.02100 0.00018 0.00000 -0.16823 -0.16834 -0.18934 D24 -0.60883 0.00022 0.00000 -0.06887 -0.06929 -0.67812 D25 2.70713 -0.00033 0.00000 -0.13425 -0.13438 2.57275 D26 -0.92570 -0.00084 0.00000 -0.08105 -0.08142 -1.00712 D27 -3.05934 -0.00076 0.00000 -0.07117 -0.07129 -3.13063 D28 1.20613 -0.00026 0.00000 -0.10574 -0.10552 1.10061 D29 -3.08575 -0.00009 0.00000 -0.05247 -0.05301 -3.13876 D30 1.06380 -0.00001 0.00000 -0.04258 -0.04289 1.02091 D31 -0.95392 0.00048 0.00000 -0.07715 -0.07711 -1.03104 D32 1.18656 -0.00033 0.00000 -0.03626 -0.03636 1.15019 D33 -0.94708 -0.00024 0.00000 -0.02638 -0.02624 -0.97332 D34 -2.96480 0.00025 0.00000 -0.06095 -0.06047 -3.02527 D35 0.04636 -0.00147 0.00000 0.11628 0.11632 0.16269 D36 1.81905 -0.00073 0.00000 0.12257 0.12225 1.94130 D37 -1.75209 -0.00076 0.00000 0.17966 0.17989 -1.57220 D38 -1.75390 -0.00044 0.00000 0.12144 0.12191 -1.63200 D39 0.01878 0.00029 0.00000 0.12773 0.12784 0.14662 D40 2.73083 0.00027 0.00000 0.18482 0.18548 2.91631 D41 1.84101 -0.00134 0.00000 0.13309 0.13280 1.97382 D42 -2.66949 -0.00060 0.00000 0.13938 0.13873 -2.53076 D43 0.04256 -0.00063 0.00000 0.19647 0.19637 0.23893 Item Value Threshold Converged? Maximum Force 0.012899 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.342780 0.001800 NO RMS Displacement 0.078247 0.001200 NO Predicted change in Energy=-1.870429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578365 0.820844 -0.227312 2 6 0 -1.203748 0.726708 -0.014928 3 6 0 -2.656043 3.165536 0.265333 4 6 0 -3.269257 2.024733 -0.073804 5 1 0 -3.112921 -0.034627 -0.671834 6 1 0 -4.340400 2.039592 -0.342511 7 6 0 -0.427621 2.200658 -1.339215 8 1 0 0.525242 2.223160 -0.789326 9 1 0 -0.486843 1.505522 -2.187109 10 6 0 -1.237693 3.344410 -1.317938 11 1 0 -0.851304 4.274121 -0.878875 12 1 0 -2.077342 3.425055 -2.021817 13 1 0 -3.166918 4.127770 0.103061 14 1 0 -0.654045 -0.161851 -0.355122 15 1 0 -1.836627 3.210090 0.999375 16 1 0 -0.719147 1.278831 0.805107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394109 0.000000 3 C 2.397147 2.852295 0.000000 4 C 1.396511 2.440217 1.338834 0.000000 5 H 1.102352 2.157800 3.365718 2.150126 0.000000 6 H 2.145550 3.416074 2.115249 1.104433 2.432599 7 C 2.786738 2.128059 2.910572 3.115623 3.557068 8 H 3.451771 2.414222 3.481516 3.866467 4.283414 9 H 2.946871 2.416376 3.670905 3.532345 3.400647 10 C 3.058636 2.924269 2.133181 2.723357 3.918140 11 H 3.915660 3.668073 2.407334 3.399174 4.870635 12 H 3.202059 3.474456 2.373458 2.678865 3.855421 13 H 3.375100 3.928763 1.101463 2.112941 4.234256 14 H 2.164493 1.098837 3.932488 3.420470 2.482451 15 H 2.786294 2.756180 1.101021 2.146908 3.866530 16 H 2.175392 1.100969 2.757277 2.798555 3.104300 6 7 8 9 10 6 H 0.000000 7 C 4.040940 0.000000 8 H 4.889561 1.100378 0.000000 9 H 4.305539 1.098019 1.868988 0.000000 10 C 3.504397 1.401727 2.155127 2.168119 0.000000 11 H 4.177870 2.165795 2.471707 3.083739 1.098379 12 H 3.140224 2.164872 3.120420 2.498321 1.098617 13 H 2.436407 3.646596 4.249227 4.393615 2.520873 14 H 4.293683 2.569271 2.695835 2.482794 3.682598 15 H 3.072394 2.910885 3.122804 3.857609 2.397229 16 H 3.874178 2.352205 2.232147 3.009769 3.007129 11 12 13 14 15 11 H 0.000000 12 H 1.878936 0.000000 13 H 2.519461 2.489195 0.000000 14 H 4.471138 4.203514 4.992525 0.000000 15 H 2.372941 3.038381 1.848023 3.821406 0.000000 16 H 3.438753 3.800324 3.821112 1.850928 2.239701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196682 0.811384 0.288948 2 6 0 -0.220582 1.482660 -0.446007 3 6 0 -0.539895 -1.350970 -0.510532 4 6 0 -1.340014 -0.576621 0.232885 5 1 0 -1.773392 1.365368 1.047688 6 1 0 -2.078677 -1.043952 0.907978 7 6 0 1.573416 0.526349 0.183020 8 1 0 2.108386 0.900842 -0.702641 9 1 0 1.620383 1.152335 1.083898 10 6 0 1.368142 -0.854958 0.304225 11 1 0 1.857563 -1.539606 -0.401580 12 1 0 1.033045 -1.269204 1.264990 13 1 0 -0.496150 -2.434277 -0.316231 14 1 0 0.016776 2.530838 -0.217040 15 1 0 -0.184371 -1.059232 -1.510901 16 1 0 0.030129 1.169823 -1.471390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3965001 3.7953913 2.3970770 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8750131504 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997412 -0.002458 0.000058 0.071855 Ang= -8.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.117100751116 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.016211908 -0.007012191 0.001390488 2 6 -0.013209829 0.003437752 -0.001723091 3 6 0.023246851 0.050187326 0.013511784 4 6 -0.024345716 -0.045312979 -0.008626675 5 1 0.000649749 0.000683527 -0.000953091 6 1 0.000218077 -0.000183012 -0.004680387 7 6 -0.013209788 0.019582732 0.001084923 8 1 0.000845299 -0.000552128 -0.002521312 9 1 -0.001591726 -0.001885515 0.002202522 10 6 0.010883705 -0.022734807 0.001155568 11 1 -0.002114872 -0.000270954 0.000697975 12 1 0.003356449 0.002899377 -0.003162028 13 1 -0.001510329 0.001380259 0.003959527 14 1 -0.001084730 -0.000267831 0.000369812 15 1 0.002778418 -0.001163156 -0.002118101 16 1 -0.001123469 0.001211602 -0.000587913 ------------------------------------------------------------------- Cartesian Forces: Max 0.050187326 RMS 0.012727822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051478741 RMS 0.006502885 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10477 -0.00557 0.00426 0.00851 0.01313 Eigenvalues --- 0.01657 0.01765 0.02063 0.02556 0.02731 Eigenvalues --- 0.03216 0.03466 0.03819 0.03865 0.04487 Eigenvalues --- 0.04762 0.04995 0.05186 0.05531 0.06255 Eigenvalues --- 0.06908 0.07511 0.07670 0.09498 0.11528 Eigenvalues --- 0.12051 0.12418 0.12923 0.38376 0.38598 Eigenvalues --- 0.38688 0.38757 0.38933 0.40209 0.40476 Eigenvalues --- 0.41162 0.41661 0.42188 0.46262 0.49139 Eigenvalues --- 0.58881 0.78219 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D40 1 0.63858 0.55523 0.17880 0.16606 0.16286 D42 D6 R1 R7 R14 1 -0.15328 -0.13532 -0.13245 -0.11203 -0.10818 RFO step: Lambda0=1.241949297D-05 Lambda=-1.04344128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.06583449 RMS(Int)= 0.00343726 Iteration 2 RMS(Cart)= 0.00385605 RMS(Int)= 0.00107524 Iteration 3 RMS(Cart)= 0.00001085 RMS(Int)= 0.00107519 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 -0.01483 0.00000 -0.04604 -0.04553 2.58895 R2 2.63902 0.00052 0.00000 -0.00080 0.00059 2.63961 R3 2.08314 -0.00046 0.00000 0.00188 0.00188 2.08502 R4 4.02145 0.00027 0.00000 -0.08131 -0.08239 3.93906 R5 2.07650 -0.00044 0.00000 0.00266 0.00266 2.07916 R6 2.08053 -0.00032 0.00000 0.00217 0.00217 2.08270 R7 2.53003 0.05148 0.00000 0.17080 0.17179 2.70182 R8 4.03113 0.00025 0.00000 0.12188 0.12194 4.15307 R9 2.08146 0.00132 0.00000 -0.00323 -0.00323 2.07823 R10 2.08063 0.00061 0.00000 -0.01413 -0.01413 2.06650 R11 2.08708 0.00092 0.00000 -0.00673 -0.00673 2.08035 R12 2.07941 -0.00054 0.00000 0.00395 0.00395 2.08336 R13 2.07495 -0.00042 0.00000 0.00222 0.00222 2.07717 R14 2.64888 -0.02046 0.00000 -0.07459 -0.07600 2.57288 R15 2.07564 -0.00069 0.00000 -0.00424 -0.00424 2.07139 R16 2.07608 -0.00033 0.00000 -0.00188 -0.00188 2.07420 A1 2.12854 0.00017 0.00000 0.01179 0.01108 2.13962 A2 2.07965 -0.00029 0.00000 0.00291 0.00242 2.08207 A3 2.06397 -0.00001 0.00000 -0.00608 -0.00655 2.05741 A4 1.79060 0.00241 0.00000 0.00402 0.00263 1.79323 A5 2.09520 -0.00367 0.00000 -0.01703 -0.01649 2.07872 A6 2.11019 0.00248 0.00000 -0.01534 -0.01635 2.09383 A7 1.75684 0.00035 0.00000 -0.00627 -0.00609 1.75075 A8 1.52641 -0.00179 0.00000 0.04548 0.04651 1.57293 A9 1.99975 0.00094 0.00000 0.01583 0.01541 2.01516 A10 1.75990 -0.00723 0.00000 -0.08393 -0.08364 1.67626 A11 2.08820 0.00219 0.00000 -0.04429 -0.04458 2.04362 A12 2.14627 -0.00109 0.00000 0.00919 0.00900 2.15527 A13 1.69692 0.00524 0.00000 0.01706 0.01308 1.71001 A14 1.56739 0.00063 0.00000 0.03777 0.03795 1.60534 A15 1.99112 -0.00045 0.00000 0.04983 0.04925 2.04036 A16 2.13626 -0.00485 0.00000 -0.01366 -0.01550 2.12075 A17 2.05406 0.00130 0.00000 0.02693 0.02438 2.07844 A18 2.08792 0.00335 0.00000 -0.00160 -0.00411 2.08381 A19 1.58980 0.00047 0.00000 -0.00777 -0.00666 1.58315 A20 1.59318 -0.00634 0.00000 -0.04849 -0.04720 1.54598 A21 1.92297 0.00611 0.00000 0.04405 0.04010 1.96307 A22 2.03258 -0.00038 0.00000 -0.02627 -0.02690 2.00568 A23 2.06708 -0.00265 0.00000 0.00608 0.00671 2.07380 A24 2.09107 0.00277 0.00000 0.02238 0.02267 2.11374 A25 1.90403 0.00104 0.00000 -0.02627 -0.02769 1.87633 A26 1.57898 -0.00403 0.00000 -0.02259 -0.02147 1.55751 A27 1.54431 0.00430 0.00000 -0.05383 -0.05271 1.49161 A28 2.08682 0.00119 0.00000 0.01730 0.01652 2.10334 A29 2.08501 -0.00080 0.00000 0.01761 0.01466 2.09967 A30 2.05199 -0.00094 0.00000 0.00218 0.00000 2.05199 D1 -0.97648 0.00082 0.00000 -0.02763 -0.02827 -1.00475 D2 -2.90291 0.00037 0.00000 -0.01494 -0.01521 -2.91812 D3 0.67516 0.00084 0.00000 0.02511 0.02422 0.69938 D4 2.00326 -0.00012 0.00000 0.03457 0.03448 2.03774 D5 0.07682 -0.00058 0.00000 0.04726 0.04754 0.12437 D6 -2.62829 -0.00010 0.00000 0.08731 0.08697 -2.54132 D7 0.01853 0.00074 0.00000 0.02597 0.02521 0.04374 D8 3.05285 -0.00120 0.00000 0.15194 0.15300 -3.07733 D9 -2.96260 0.00170 0.00000 -0.03647 -0.03748 -3.00007 D10 0.07173 -0.00024 0.00000 0.08949 0.09032 0.16204 D11 2.81581 0.00373 0.00000 -0.05211 -0.05250 2.76331 D12 -1.43410 0.00316 0.00000 -0.08024 -0.08025 -1.51435 D13 0.70474 0.00494 0.00000 -0.06602 -0.06709 0.63765 D14 -1.29723 0.00077 0.00000 -0.07170 -0.07190 -1.36913 D15 0.73604 0.00020 0.00000 -0.09983 -0.09965 0.63639 D16 2.87488 0.00198 0.00000 -0.08561 -0.08649 2.78839 D17 0.70183 0.00141 0.00000 -0.04733 -0.04754 0.65429 D18 2.73509 0.00083 0.00000 -0.07545 -0.07528 2.65981 D19 -1.40925 0.00261 0.00000 -0.06124 -0.06212 -1.47138 D20 1.01299 -0.00211 0.00000 -0.00849 -0.00871 1.00428 D21 -2.01932 0.00001 0.00000 -0.13849 -0.13858 -2.15790 D22 2.84297 0.00033 0.00000 -0.05710 -0.05541 2.78756 D23 -0.18934 0.00245 0.00000 -0.18710 -0.18528 -0.37462 D24 -0.67812 0.00231 0.00000 -0.00037 -0.00030 -0.67842 D25 2.57275 0.00443 0.00000 -0.13037 -0.13017 2.44258 D26 -1.00712 0.00127 0.00000 -0.08872 -0.08746 -1.09457 D27 -3.13063 0.00141 0.00000 -0.09226 -0.09126 3.06129 D28 1.10061 0.00226 0.00000 -0.09527 -0.09419 1.00642 D29 -3.13876 -0.00069 0.00000 -0.02463 -0.02413 3.12029 D30 1.02091 -0.00055 0.00000 -0.02817 -0.02794 0.99296 D31 -1.03104 0.00030 0.00000 -0.03118 -0.03087 -1.06191 D32 1.15019 -0.00060 0.00000 -0.08103 -0.08099 1.06920 D33 -0.97332 -0.00046 0.00000 -0.08457 -0.08480 -1.05812 D34 -3.02527 0.00039 0.00000 -0.08758 -0.08773 -3.11299 D35 0.16269 0.00578 0.00000 0.12628 0.12630 0.28899 D36 1.94130 0.00201 0.00000 0.08924 0.08903 2.03033 D37 -1.57220 0.00018 0.00000 0.20129 0.20202 -1.37018 D38 -1.63200 0.00262 0.00000 0.10475 0.10485 -1.52714 D39 0.14662 -0.00115 0.00000 0.06770 0.06758 0.21420 D40 2.91631 -0.00298 0.00000 0.17976 0.18057 3.09688 D41 1.97382 0.00335 0.00000 0.10656 0.10603 2.07985 D42 -2.53076 -0.00041 0.00000 0.06951 0.06876 -2.46200 D43 0.23893 -0.00225 0.00000 0.18157 0.18175 0.42068 Item Value Threshold Converged? Maximum Force 0.051479 0.000450 NO RMS Force 0.006503 0.000300 NO Maximum Displacement 0.229833 0.001800 NO RMS Displacement 0.065476 0.001200 NO Predicted change in Energy=-7.211642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561289 0.833649 -0.293030 2 6 0 -1.214443 0.736760 -0.061608 3 6 0 -2.625535 3.222272 0.317865 4 6 0 -3.275731 2.017262 -0.093657 5 1 0 -3.095217 -0.022276 -0.739893 6 1 0 -4.366974 2.014601 -0.238931 7 6 0 -0.426918 2.213301 -1.304429 8 1 0 0.490900 2.255840 -0.695139 9 1 0 -0.407243 1.477315 -2.120615 10 6 0 -1.222277 3.316336 -1.370908 11 1 0 -0.864159 4.283836 -1.000497 12 1 0 -2.119345 3.314967 -2.003392 13 1 0 -3.155567 4.167114 0.128661 14 1 0 -0.669719 -0.144177 -0.432766 15 1 0 -1.810161 3.249535 1.046053 16 1 0 -0.769351 1.234217 0.815373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370015 0.000000 3 C 2.466341 2.883218 0.000000 4 C 1.396824 2.426855 1.429740 0.000000 5 H 1.103346 2.138579 3.444785 2.147072 0.000000 6 H 2.158256 3.406284 2.191141 1.100873 2.452997 7 C 2.735307 2.084459 2.912691 3.101634 3.526516 8 H 3.391192 2.370054 3.416479 3.821808 4.248770 9 H 2.897290 2.332274 3.729862 3.553635 3.373480 10 C 3.019687 2.892843 2.197711 2.745112 3.879744 11 H 3.909546 3.685913 2.442834 3.431530 4.856761 12 H 3.045914 3.352092 2.377615 2.582316 3.699452 13 H 3.412181 3.946074 1.099754 2.164655 4.278903 14 H 2.133942 1.100242 3.965052 3.402663 2.447902 15 H 2.862489 2.809952 1.093543 2.228303 3.942806 16 H 2.144774 1.102119 2.765012 2.778747 3.067129 6 7 8 9 10 6 H 0.000000 7 C 4.086417 0.000000 8 H 4.885208 1.102467 0.000000 9 H 4.416885 1.099192 1.856002 0.000000 10 C 3.586782 1.361507 2.125157 2.146704 0.000000 11 H 4.242537 2.137913 2.458088 3.056141 1.096134 12 H 3.139444 2.136943 3.105906 2.514358 1.097620 13 H 2.497187 3.649200 4.198612 4.455058 2.590394 14 H 4.285742 2.525163 2.678798 2.355200 3.627752 15 H 3.116654 2.917517 3.051895 3.890595 2.488327 16 H 3.829287 2.359962 2.216662 2.968205 3.052898 11 12 13 14 15 11 H 0.000000 12 H 1.876166 0.000000 13 H 2.557181 2.519040 0.000000 14 H 4.468493 4.066197 5.008181 0.000000 15 H 2.480537 3.065777 1.869138 3.873602 0.000000 16 H 3.550570 3.754655 3.842848 1.862189 2.279913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096932 0.906894 0.300756 2 6 0 -0.103106 1.472097 -0.454092 3 6 0 -0.627827 -1.361476 -0.546166 4 6 0 -1.390495 -0.458057 0.257779 5 1 0 -1.631488 1.526577 1.040766 6 1 0 -2.240981 -0.841200 0.842411 7 6 0 1.586586 0.403480 0.135796 8 1 0 2.102540 0.676480 -0.799455 9 1 0 1.716140 1.117340 0.961533 10 6 0 1.314768 -0.908727 0.376479 11 1 0 1.772491 -1.693483 -0.236838 12 1 0 0.839913 -1.212227 1.318375 13 1 0 -0.676354 -2.428407 -0.283936 14 1 0 0.223518 2.497939 -0.227160 15 1 0 -0.254555 -1.113570 -1.543686 16 1 0 0.050814 1.145282 -1.495325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3517853 3.8010597 2.4117476 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7997516732 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999251 0.012137 0.000756 0.036743 Ang= 4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.122755522384 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.021578105 0.005508934 0.001727906 2 6 0.013984295 -0.001258502 0.004644308 3 6 -0.022801950 -0.038883370 -0.027280950 4 6 0.023833919 0.031863550 0.028773168 5 1 -0.000000927 0.001283807 -0.003039459 6 1 0.002924160 0.003791584 -0.008655451 7 6 0.017834438 -0.017373157 0.000852802 8 1 0.003763537 0.001225170 -0.003649215 9 1 -0.002103618 -0.001795468 -0.000548722 10 6 -0.022305454 0.011656400 0.011009488 11 1 -0.002488123 0.001912096 0.001948382 12 1 0.003599968 0.004603874 -0.007772313 13 1 -0.000174050 -0.000762539 0.005696235 14 1 0.001288607 -0.000355901 0.001889094 15 1 0.002621634 -0.003003652 -0.004045051 16 1 0.001601669 0.001587174 -0.001550223 ------------------------------------------------------------------- Cartesian Forces: Max 0.038883370 RMS 0.012593202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047632129 RMS 0.006502528 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10437 -0.01165 0.00801 0.01087 0.01486 Eigenvalues --- 0.01660 0.01804 0.02196 0.02566 0.02740 Eigenvalues --- 0.03207 0.03455 0.03821 0.03954 0.04468 Eigenvalues --- 0.04778 0.04960 0.05274 0.05630 0.06277 Eigenvalues --- 0.06881 0.07528 0.07640 0.09371 0.11518 Eigenvalues --- 0.12061 0.12423 0.13062 0.38574 0.38629 Eigenvalues --- 0.38701 0.38758 0.39973 0.40271 0.40562 Eigenvalues --- 0.41298 0.41748 0.42190 0.49086 0.52710 Eigenvalues --- 0.58684 0.78047 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D40 1 0.63441 0.55628 0.18167 0.16798 0.15967 D42 D6 R1 D3 R7 1 -0.15688 -0.13753 -0.13451 -0.11097 -0.11055 RFO step: Lambda0=1.710553245D-05 Lambda=-1.35734525D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10158696 RMS(Int)= 0.00789827 Iteration 2 RMS(Cart)= 0.00877572 RMS(Int)= 0.00177770 Iteration 3 RMS(Cart)= 0.00005760 RMS(Int)= 0.00177688 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00177688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.01672 0.00000 0.05003 0.04937 2.63832 R2 2.63961 -0.00454 0.00000 0.00408 0.00431 2.64392 R3 2.08502 0.00024 0.00000 -0.00315 -0.00315 2.08187 R4 3.93906 -0.00015 0.00000 0.02268 0.02214 3.96120 R5 2.07916 0.00029 0.00000 -0.00066 -0.00066 2.07850 R6 2.08270 0.00013 0.00000 -0.00163 -0.00163 2.08107 R7 2.70182 -0.04763 0.00000 -0.12989 -0.12899 2.57282 R8 4.15307 -0.00590 0.00000 -0.05957 -0.05938 4.09370 R9 2.07823 -0.00155 0.00000 -0.00377 -0.00377 2.07447 R10 2.06650 -0.00081 0.00000 0.00742 0.00742 2.07392 R11 2.08035 -0.00177 0.00000 0.00236 0.00236 2.08271 R12 2.08336 0.00116 0.00000 -0.00008 -0.00008 2.08328 R13 2.07717 0.00157 0.00000 0.00262 0.00262 2.07979 R14 2.57288 0.02273 0.00000 0.06728 0.06734 2.64021 R15 2.07139 0.00153 0.00000 0.00404 0.00404 2.07543 R16 2.07420 0.00153 0.00000 0.00058 0.00058 2.07478 A1 2.13962 -0.00186 0.00000 -0.02305 -0.02351 2.11611 A2 2.08207 0.00149 0.00000 0.01163 0.01193 2.09400 A3 2.05741 0.00036 0.00000 0.01074 0.01072 2.06813 A4 1.79323 -0.00107 0.00000 0.01106 0.00765 1.80089 A5 2.07872 0.00303 0.00000 0.00291 0.00298 2.08170 A6 2.09383 -0.00151 0.00000 0.01530 0.01584 2.10967 A7 1.75075 -0.00065 0.00000 -0.00692 -0.00364 1.74711 A8 1.57293 0.00011 0.00000 -0.02115 -0.02197 1.55096 A9 2.01516 -0.00092 0.00000 -0.01110 -0.01142 2.00374 A10 1.67626 0.00803 0.00000 -0.00368 -0.00930 1.66696 A11 2.04362 -0.00061 0.00000 0.04291 0.04188 2.08550 A12 2.15527 -0.00090 0.00000 -0.04369 -0.04372 2.11155 A13 1.71001 -0.00158 0.00000 0.05906 0.06148 1.77149 A14 1.60534 -0.00401 0.00000 -0.06638 -0.06753 1.53781 A15 2.04036 0.00068 0.00000 0.00470 0.00588 2.04624 A16 2.12075 0.00536 0.00000 0.00814 0.00815 2.12891 A17 2.07844 -0.00123 0.00000 -0.00661 -0.00719 2.07124 A18 2.08381 -0.00409 0.00000 -0.00065 -0.00121 2.08260 A19 1.58315 0.00096 0.00000 0.07139 0.07254 1.65568 A20 1.54598 0.00663 0.00000 -0.00487 -0.00162 1.54436 A21 1.96307 -0.00767 0.00000 -0.05511 -0.06044 1.90263 A22 2.00568 -0.00049 0.00000 -0.00712 -0.00784 1.99784 A23 2.07380 0.00295 0.00000 -0.00209 -0.00079 2.07301 A24 2.11374 -0.00227 0.00000 0.00570 0.00567 2.11941 A25 1.87633 -0.00045 0.00000 -0.01644 -0.02314 1.85319 A26 1.55751 0.00187 0.00000 -0.06034 -0.05670 1.50081 A27 1.49161 0.00068 0.00000 0.11884 0.11925 1.61086 A28 2.10334 -0.00076 0.00000 0.00110 -0.00117 2.10218 A29 2.09967 0.00171 0.00000 0.01782 0.01804 2.11772 A30 2.05199 -0.00154 0.00000 -0.03039 -0.02904 2.02295 D1 -1.00475 -0.00173 0.00000 -0.01684 -0.01265 -1.01740 D2 -2.91812 -0.00154 0.00000 -0.01706 -0.01467 -2.93279 D3 0.69938 -0.00272 0.00000 -0.03066 -0.02940 0.66998 D4 2.03774 -0.00186 0.00000 -0.02429 -0.02181 2.01592 D5 0.12437 -0.00167 0.00000 -0.02451 -0.02384 0.10053 D6 -2.54132 -0.00284 0.00000 -0.03810 -0.03857 -2.57989 D7 0.04374 0.00104 0.00000 0.06911 0.06980 0.11354 D8 -3.07733 -0.00161 0.00000 0.01891 0.01764 -3.05969 D9 -3.00007 0.00110 0.00000 0.07638 0.07873 -2.92135 D10 0.16204 -0.00155 0.00000 0.02617 0.02656 0.18861 D11 2.76331 -0.00214 0.00000 -0.14667 -0.14730 2.61601 D12 -1.51435 -0.00263 0.00000 -0.15535 -0.15565 -1.67001 D13 0.63765 -0.00383 0.00000 -0.16470 -0.16323 0.47442 D14 -1.36913 0.00052 0.00000 -0.14216 -0.14268 -1.51181 D15 0.63639 0.00003 0.00000 -0.15084 -0.15102 0.48536 D16 2.78839 -0.00117 0.00000 -0.16019 -0.15860 2.62978 D17 0.65429 -0.00046 0.00000 -0.15842 -0.15888 0.49541 D18 2.65981 -0.00095 0.00000 -0.16710 -0.16722 2.49258 D19 -1.47138 -0.00215 0.00000 -0.17645 -0.17481 -1.64618 D20 1.00428 0.00142 0.00000 -0.00023 -0.00365 1.00064 D21 -2.15790 0.00411 0.00000 0.05006 0.04878 -2.10912 D22 2.78756 0.00386 0.00000 0.07473 0.07250 2.86006 D23 -0.37462 0.00655 0.00000 0.12501 0.12493 -0.24970 D24 -0.67842 0.00101 0.00000 0.09066 0.08899 -0.58943 D25 2.44258 0.00369 0.00000 0.14095 0.14142 2.58400 D26 -1.09457 -0.00152 0.00000 -0.17769 -0.17936 -1.27393 D27 3.06129 -0.00131 0.00000 -0.15398 -0.15636 2.90493 D28 1.00642 0.00046 0.00000 -0.12253 -0.12290 0.88351 D29 3.12029 -0.00232 0.00000 -0.23264 -0.23374 2.88655 D30 0.99296 -0.00212 0.00000 -0.20892 -0.21075 0.78222 D31 -1.06191 -0.00035 0.00000 -0.17748 -0.17729 -1.23919 D32 1.06920 -0.00213 0.00000 -0.23234 -0.23218 0.83702 D33 -1.05812 -0.00192 0.00000 -0.20863 -0.20919 -1.26731 D34 -3.11299 -0.00015 0.00000 -0.17719 -0.17573 2.99446 D35 0.28899 -0.00557 0.00000 0.18467 0.18187 0.47086 D36 2.03033 -0.00387 0.00000 0.09989 0.09752 2.12785 D37 -1.37018 -0.00675 0.00000 0.04376 0.04280 -1.32738 D38 -1.52714 -0.00331 0.00000 0.13192 0.13137 -1.39578 D39 0.21420 -0.00161 0.00000 0.04714 0.04701 0.26121 D40 3.09688 -0.00449 0.00000 -0.00899 -0.00771 3.08916 D41 2.07985 -0.00370 0.00000 0.14237 0.14061 2.22045 D42 -2.46200 -0.00200 0.00000 0.05759 0.05625 -2.40575 D43 0.42068 -0.00488 0.00000 0.00146 0.00153 0.42221 Item Value Threshold Converged? Maximum Force 0.047632 0.000450 NO RMS Force 0.006503 0.000300 NO Maximum Displacement 0.371777 0.001800 NO RMS Displacement 0.104572 0.001200 NO Predicted change in Energy=-1.158002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600200 0.865853 -0.315183 2 6 0 -1.233288 0.725436 -0.068130 3 6 0 -2.597419 3.194421 0.322351 4 6 0 -3.264602 2.069557 -0.056035 5 1 0 -3.155098 0.056437 -0.815810 6 1 0 -4.357503 2.110319 -0.192329 7 6 0 -0.376870 2.230272 -1.249642 8 1 0 0.486054 2.392724 -0.583076 9 1 0 -0.210508 1.478006 -2.035577 10 6 0 -1.303638 3.262819 -1.413814 11 1 0 -1.059671 4.285368 -1.095899 12 1 0 -2.151519 3.164602 -2.104391 13 1 0 -3.100366 4.168129 0.258966 14 1 0 -0.703164 -0.154155 -0.461899 15 1 0 -1.696504 3.134023 0.946164 16 1 0 -0.768734 1.186742 0.817389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396138 0.000000 3 C 2.414267 2.847669 0.000000 4 C 1.399103 2.435784 1.361480 0.000000 5 H 1.101678 2.167934 3.384281 2.154507 0.000000 6 H 2.156827 3.419656 2.130274 1.102121 2.460272 7 C 2.770930 2.096176 2.886448 3.128822 3.554198 8 H 3.453703 2.449726 3.312148 3.801267 4.332481 9 H 3.007510 2.341642 3.768721 3.687277 3.489886 10 C 2.938283 2.872999 2.166291 2.666987 3.750520 11 H 3.830904 3.709389 2.359294 3.294367 4.727909 12 H 2.947343 3.307422 2.467548 2.575624 3.511169 13 H 3.388929 3.930026 1.097761 2.128427 4.250194 14 H 2.158862 1.099893 3.926348 3.416224 2.486278 15 H 2.748137 2.654177 1.097470 2.143928 3.834526 16 H 2.177145 1.101253 2.760422 2.787757 3.104781 6 7 8 9 10 6 H 0.000000 7 C 4.120406 0.000000 8 H 4.867492 1.102424 0.000000 9 H 4.582026 1.100580 1.852476 0.000000 10 C 3.485165 1.397142 2.156429 2.183365 0.000000 11 H 4.052527 2.171007 2.496869 3.079831 1.098269 12 H 3.103846 2.180126 3.141176 2.572328 1.097928 13 H 2.453292 3.667235 4.089438 4.566505 2.616487 14 H 4.307517 2.532291 2.813453 2.320155 3.597558 15 H 3.070025 2.716572 2.766163 3.720398 2.395919 16 H 3.840806 2.348431 2.233872 2.921621 3.094266 11 12 13 14 15 11 H 0.000000 12 H 1.861532 0.000000 13 H 2.452313 2.737303 0.000000 14 H 4.498712 3.976136 4.994833 0.000000 15 H 2.429232 3.084454 1.874152 3.712342 0.000000 16 H 3.653326 3.789568 3.825834 1.854423 2.160843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946276 1.033192 0.341616 2 6 0 0.133569 1.482534 -0.420767 3 6 0 -0.818622 -1.196808 -0.574619 4 6 0 -1.439591 -0.268848 0.204429 5 1 0 -1.360844 1.671082 1.138437 6 1 0 -2.341680 -0.554826 0.769339 7 6 0 1.660427 0.133199 0.071121 8 1 0 2.164996 0.202525 -0.906601 9 1 0 2.017535 0.855698 0.820618 10 6 0 1.087967 -1.084381 0.447678 11 1 0 1.342631 -2.008491 -0.088384 12 1 0 0.618121 -1.214426 1.431435 13 1 0 -1.069332 -2.258726 -0.453975 14 1 0 0.621755 2.431592 -0.154817 15 1 0 -0.300266 -0.904646 -1.496784 16 1 0 0.242239 1.186884 -1.476012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4086985 3.8249640 2.4574025 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1810239518 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996691 -0.006707 0.002774 0.080961 Ang= -9.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.118969823906 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.011039356 -0.001977618 0.007824057 2 6 -0.011676429 0.002190355 -0.005232749 3 6 0.012735718 0.016868981 -0.001339657 4 6 -0.013240174 -0.025552250 0.001956854 5 1 0.001409033 0.001054029 -0.001041470 6 1 0.000054987 0.000607751 -0.007971977 7 6 -0.011599304 0.010492605 -0.003014592 8 1 0.000318159 0.001359264 -0.002644047 9 1 -0.003687042 0.000424765 0.000392775 10 6 0.009105110 -0.010998850 0.009220107 11 1 0.000272415 0.000066129 0.000582337 12 1 0.004080414 0.000254664 -0.004075221 13 1 0.000567036 0.001436725 0.004229123 14 1 -0.000639572 -0.000482868 0.001425988 15 1 0.002202432 0.003208803 0.000466813 16 1 -0.000942139 0.001047513 -0.000778341 ------------------------------------------------------------------- Cartesian Forces: Max 0.025552250 RMS 0.006988605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024914196 RMS 0.003967478 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10384 0.00064 0.00768 0.00872 0.01419 Eigenvalues --- 0.01667 0.01785 0.02163 0.02615 0.02740 Eigenvalues --- 0.03219 0.03458 0.03812 0.03946 0.04437 Eigenvalues --- 0.04779 0.04951 0.05250 0.05599 0.06288 Eigenvalues --- 0.06873 0.07527 0.07620 0.09290 0.11470 Eigenvalues --- 0.11877 0.12421 0.13112 0.38574 0.38637 Eigenvalues --- 0.38703 0.38759 0.40027 0.40309 0.40559 Eigenvalues --- 0.41321 0.41771 0.42190 0.49057 0.55137 Eigenvalues --- 0.58357 0.77529 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D40 1 0.63277 0.55559 0.18109 0.16622 0.15869 D42 R1 D6 D3 R14 1 -0.15706 -0.14065 -0.13963 -0.11305 -0.10850 RFO step: Lambda0=9.461713357D-11 Lambda=-8.54890017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05776365 RMS(Int)= 0.00370415 Iteration 2 RMS(Cart)= 0.00325718 RMS(Int)= 0.00078264 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00078247 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63832 -0.01379 0.00000 -0.03390 -0.03361 2.60471 R2 2.64392 -0.00406 0.00000 -0.00305 -0.00249 2.64143 R3 2.08187 -0.00101 0.00000 0.00134 0.00134 2.08321 R4 3.96120 0.00167 0.00000 0.08681 0.08613 4.04733 R5 2.07850 -0.00043 0.00000 0.00046 0.00046 2.07896 R6 2.08107 -0.00058 0.00000 -0.00148 -0.00148 2.07959 R7 2.57282 0.02491 0.00000 0.05769 0.05799 2.63082 R8 4.09370 -0.00143 0.00000 -0.11562 -0.11529 3.97841 R9 2.07447 0.00077 0.00000 0.00080 0.00080 2.07527 R10 2.07392 0.00190 0.00000 0.00821 0.00821 2.08213 R11 2.08271 0.00095 0.00000 -0.00219 -0.00219 2.08052 R12 2.08328 -0.00115 0.00000 -0.00337 -0.00337 2.07991 R13 2.07979 -0.00113 0.00000 -0.00189 -0.00189 2.07790 R14 2.64021 -0.01834 0.00000 -0.03649 -0.03711 2.60311 R15 2.07543 0.00029 0.00000 0.00444 0.00444 2.07987 R16 2.07478 -0.00061 0.00000 0.00392 0.00392 2.07870 A1 2.11611 0.00117 0.00000 0.01226 0.01248 2.12860 A2 2.09400 -0.00140 0.00000 -0.01208 -0.01324 2.08076 A3 2.06813 0.00002 0.00000 -0.00712 -0.00856 2.05957 A4 1.80089 0.00219 0.00000 -0.02102 -0.02073 1.78016 A5 2.08170 -0.00211 0.00000 -0.00596 -0.00604 2.07567 A6 2.10967 0.00115 0.00000 0.01632 0.01580 2.12547 A7 1.74711 0.00077 0.00000 0.02783 0.02822 1.77532 A8 1.55096 -0.00185 0.00000 -0.03054 -0.03081 1.52014 A9 2.00374 0.00050 0.00000 0.00082 0.00104 2.00478 A10 1.66696 -0.00084 0.00000 0.02706 0.02642 1.69338 A11 2.08550 0.00177 0.00000 0.02368 0.02267 2.10817 A12 2.11155 0.00024 0.00000 0.00204 0.00096 2.11251 A13 1.77149 0.00122 0.00000 0.01706 0.01613 1.78761 A14 1.53781 0.00018 0.00000 0.03004 0.03032 1.56813 A15 2.04624 -0.00222 0.00000 -0.04875 -0.04947 1.99677 A16 2.12891 -0.00424 0.00000 -0.03163 -0.03283 2.09608 A17 2.07124 0.00053 0.00000 0.00839 0.00576 2.07701 A18 2.08260 0.00363 0.00000 0.01989 0.01698 2.09958 A19 1.65568 0.00034 0.00000 -0.01481 -0.01428 1.64140 A20 1.54436 -0.00229 0.00000 -0.02961 -0.02870 1.51566 A21 1.90263 0.00346 0.00000 0.02287 0.02114 1.92376 A22 1.99784 0.00125 0.00000 0.00887 0.00839 2.00623 A23 2.07301 -0.00198 0.00000 0.00319 0.00332 2.07633 A24 2.11941 0.00008 0.00000 -0.00289 -0.00256 2.11685 A25 1.85319 -0.00053 0.00000 -0.00113 -0.00166 1.85153 A26 1.50081 -0.00063 0.00000 0.02454 0.02508 1.52589 A27 1.61086 0.00362 0.00000 0.08068 0.08162 1.69248 A28 2.10218 0.00123 0.00000 0.00693 0.00582 2.10799 A29 2.11772 -0.00255 0.00000 -0.03391 -0.03553 2.08218 A30 2.02295 0.00067 0.00000 -0.00367 -0.00678 2.01618 D1 -1.01740 0.00183 0.00000 0.04447 0.04519 -0.97221 D2 -2.93279 0.00034 0.00000 0.02716 0.02724 -2.90556 D3 0.66998 0.00134 0.00000 -0.00055 -0.00058 0.66940 D4 2.01592 -0.00038 0.00000 -0.03184 -0.03089 1.98503 D5 0.10053 -0.00187 0.00000 -0.04915 -0.04884 0.05168 D6 -2.57989 -0.00087 0.00000 -0.07686 -0.07666 -2.65655 D7 0.11354 -0.00085 0.00000 -0.05502 -0.05460 0.05894 D8 -3.05969 -0.00382 0.00000 -0.17870 -0.17779 3.04570 D9 -2.92135 0.00141 0.00000 0.02051 0.02090 -2.90044 D10 0.18861 -0.00156 0.00000 -0.10317 -0.10229 0.08632 D11 2.61601 0.00143 0.00000 0.05705 0.05714 2.67315 D12 -1.67001 0.00250 0.00000 0.06340 0.06377 -1.60623 D13 0.47442 0.00235 0.00000 0.05302 0.05341 0.52783 D14 -1.51181 0.00025 0.00000 0.05389 0.05385 -1.45796 D15 0.48536 0.00132 0.00000 0.06024 0.06047 0.54584 D16 2.62978 0.00116 0.00000 0.04986 0.05012 2.67990 D17 0.49541 0.00046 0.00000 0.05071 0.05029 0.54571 D18 2.49258 0.00153 0.00000 0.05706 0.05692 2.54951 D19 -1.64618 0.00138 0.00000 0.04668 0.04656 -1.59962 D20 1.00064 -0.00065 0.00000 0.06606 0.06622 1.06686 D21 -2.10912 0.00240 0.00000 0.19073 0.19124 -1.91788 D22 2.86006 0.00075 0.00000 0.10929 0.10938 2.96943 D23 -0.24970 0.00379 0.00000 0.23396 0.23439 -0.01530 D24 -0.58943 -0.00038 0.00000 0.01435 0.01443 -0.57500 D25 2.58400 0.00266 0.00000 0.13901 0.13945 2.72345 D26 -1.27393 0.00215 0.00000 0.02501 0.02449 -1.24945 D27 2.90493 0.00111 0.00000 0.01062 0.01098 2.91591 D28 0.88351 0.00065 0.00000 0.01876 0.01826 0.90178 D29 2.88655 0.00026 0.00000 -0.01195 -0.01228 2.87427 D30 0.78222 -0.00079 0.00000 -0.02634 -0.02579 0.75643 D31 -1.23919 -0.00125 0.00000 -0.01820 -0.01850 -1.25769 D32 0.83702 0.00240 0.00000 0.03037 0.03022 0.86724 D33 -1.26731 0.00135 0.00000 0.01598 0.01671 -1.25060 D34 2.99446 0.00090 0.00000 0.02412 0.02399 3.01846 D35 0.47086 0.00153 0.00000 -0.05442 -0.05500 0.41586 D36 2.12785 0.00086 0.00000 -0.02307 -0.02356 2.10429 D37 -1.32738 -0.00150 0.00000 -0.13964 -0.13925 -1.46664 D38 -1.39578 -0.00020 0.00000 -0.05302 -0.05323 -1.44900 D39 0.26121 -0.00088 0.00000 -0.02167 -0.02178 0.23943 D40 3.08916 -0.00323 0.00000 -0.13824 -0.13748 2.95169 D41 2.22045 0.00105 0.00000 -0.07741 -0.07801 2.14244 D42 -2.40575 0.00038 0.00000 -0.04606 -0.04657 -2.45231 D43 0.42221 -0.00198 0.00000 -0.16263 -0.16226 0.25994 Item Value Threshold Converged? Maximum Force 0.024914 0.000450 NO RMS Force 0.003967 0.000300 NO Maximum Displacement 0.319654 0.001800 NO RMS Displacement 0.058417 0.001200 NO Predicted change in Energy=-5.733114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590906 0.833385 -0.262691 2 6 0 -1.238981 0.709900 -0.024137 3 6 0 -2.568098 3.182252 0.308145 4 6 0 -3.269038 2.040335 -0.069801 5 1 0 -3.123004 0.017449 -0.778812 6 1 0 -4.328375 2.109981 -0.361482 7 6 0 -0.424963 2.252856 -1.266628 8 1 0 0.470884 2.390802 -0.642257 9 1 0 -0.330568 1.487642 -2.050600 10 6 0 -1.321900 3.291593 -1.385151 11 1 0 -1.052717 4.308040 -1.059973 12 1 0 -2.118508 3.231343 -2.141320 13 1 0 -3.054842 4.166676 0.307213 14 1 0 -0.711655 -0.180032 -0.398636 15 1 0 -1.678557 3.114800 0.954798 16 1 0 -0.751800 1.213530 0.824417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378353 0.000000 3 C 2.417344 2.826569 0.000000 4 C 1.397784 2.427607 1.392169 0.000000 5 H 1.102388 2.144426 3.391957 2.148509 0.000000 6 H 2.158300 3.408575 2.167196 1.100964 2.450668 7 C 2.777426 2.141757 2.817217 3.092947 3.537574 8 H 3.456035 2.476115 3.281016 3.799678 4.309000 9 H 2.955300 2.353009 3.666322 3.586592 3.402442 10 C 2.985478 2.919653 2.105282 2.662168 3.785715 11 H 3.882642 3.748902 2.331421 3.321898 4.772244 12 H 3.082631 3.407889 2.490867 2.652058 3.632431 13 H 3.413335 3.918730 1.098185 2.170102 4.289543 14 H 2.139410 1.100136 3.905236 3.402700 2.449109 15 H 2.742174 2.633456 1.101814 2.175755 3.832155 16 H 2.169936 1.100469 2.727882 2.796376 3.102186 6 7 8 9 10 6 H 0.000000 7 C 4.009529 0.000000 8 H 4.815660 1.100641 0.000000 9 H 4.384391 1.099579 1.855116 0.000000 10 C 3.388656 1.377504 2.139484 2.163285 0.000000 11 H 4.006156 2.158834 2.484280 3.075303 1.100620 12 H 3.051031 2.142573 3.107837 2.499090 1.100003 13 H 2.509787 3.613300 4.060291 4.489785 2.575451 14 H 4.280911 2.598950 2.840236 2.378098 3.660299 15 H 3.124706 2.692430 2.773960 3.673845 2.373567 16 H 3.873224 2.357856 2.243225 2.918612 3.086349 11 12 13 14 15 11 H 0.000000 12 H 1.861316 0.000000 13 H 2.428515 2.783322 0.000000 14 H 4.549338 4.080890 4.988247 0.000000 15 H 2.423798 3.129391 1.849315 3.690881 0.000000 16 H 3.635584 3.838627 3.780551 1.854584 2.119129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282708 0.631756 0.318029 2 6 0 -0.449642 1.437647 -0.427890 3 6 0 -0.291032 -1.380192 -0.583191 4 6 0 -1.240083 -0.762383 0.226592 5 1 0 -1.878432 1.079222 1.130524 6 1 0 -1.862015 -1.361411 0.909591 7 6 0 1.486049 0.693775 0.107719 8 1 0 1.952249 1.000200 -0.841055 9 1 0 1.494674 1.459115 0.897184 10 6 0 1.413102 -0.647601 0.412525 11 1 0 2.000437 -1.386548 -0.153479 12 1 0 1.117124 -0.953870 1.426726 13 1 0 -0.139347 -2.467093 -0.542618 14 1 0 -0.361285 2.501724 -0.162878 15 1 0 0.054305 -0.906822 -1.516281 16 1 0 -0.191822 1.197466 -1.470423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4037980 3.8432047 2.4684096 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2662691109 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982449 -0.005523 0.000312 -0.186448 Ang= -21.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.114752355127 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004878197 0.001320951 -0.002163546 2 6 0.004378045 -0.000607412 0.001150855 3 6 -0.005137272 -0.007528096 -0.004285105 4 6 0.006670144 0.006749544 0.005539639 5 1 -0.000436041 -0.000222828 0.000082721 6 1 0.001009457 0.000744641 -0.000891072 7 6 0.005171179 -0.005148827 -0.000990498 8 1 0.000779254 -0.000686984 -0.000743604 9 1 -0.002045415 -0.000374881 0.000314119 10 6 -0.003836636 0.004114308 0.001557932 11 1 -0.000047066 -0.000144223 0.000600659 12 1 0.000081756 0.001635624 -0.000255239 13 1 -0.001412117 -0.000831240 -0.000431467 14 1 0.000948878 0.000399527 0.001007167 15 1 -0.000831715 -0.000058449 -0.000028250 16 1 -0.000414254 0.000638346 -0.000464311 ------------------------------------------------------------------- Cartesian Forces: Max 0.007528096 RMS 0.002812870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010549017 RMS 0.001546693 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10403 0.00111 0.00829 0.01074 0.01536 Eigenvalues --- 0.01661 0.01809 0.02130 0.02606 0.02787 Eigenvalues --- 0.03246 0.03468 0.03854 0.04005 0.04456 Eigenvalues --- 0.04820 0.05008 0.05252 0.05612 0.06332 Eigenvalues --- 0.06898 0.07528 0.07698 0.09455 0.11476 Eigenvalues --- 0.11852 0.12375 0.13103 0.38575 0.38640 Eigenvalues --- 0.38707 0.38760 0.40055 0.40366 0.40561 Eigenvalues --- 0.41339 0.41797 0.42192 0.49095 0.56668 Eigenvalues --- 0.58464 0.77824 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D40 1 -0.63492 -0.55466 -0.17911 -0.16472 -0.15813 D42 D6 R1 D3 A14 1 0.15630 0.13983 0.13896 0.11310 0.10894 RFO step: Lambda0=1.800772802D-06 Lambda=-3.43327056D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09243826 RMS(Int)= 0.00471974 Iteration 2 RMS(Cart)= 0.00584429 RMS(Int)= 0.00158037 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00158037 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60471 0.00447 0.00000 0.00607 0.00589 2.61060 R2 2.64143 -0.00043 0.00000 0.00056 0.00218 2.64361 R3 2.08321 0.00034 0.00000 0.00065 0.00065 2.08386 R4 4.04733 -0.00088 0.00000 -0.00486 -0.00532 4.04201 R5 2.07896 -0.00021 0.00000 -0.00252 -0.00252 2.07643 R6 2.07959 -0.00025 0.00000 -0.00040 -0.00040 2.07919 R7 2.63082 -0.01055 0.00000 -0.02831 -0.02645 2.60437 R8 3.97841 -0.00045 0.00000 -0.01878 -0.01959 3.95881 R9 2.07527 -0.00012 0.00000 0.00106 0.00106 2.07633 R10 2.08213 -0.00068 0.00000 -0.00105 -0.00105 2.08108 R11 2.08052 -0.00069 0.00000 0.00158 0.00158 2.08210 R12 2.07991 0.00013 0.00000 -0.00287 -0.00287 2.07704 R13 2.07790 -0.00014 0.00000 -0.00263 -0.00263 2.07527 R14 2.60311 0.00648 0.00000 0.02017 0.01882 2.62192 R15 2.07987 0.00003 0.00000 -0.00089 -0.00089 2.07898 R16 2.07870 0.00003 0.00000 -0.00114 -0.00114 2.07757 A1 2.12860 -0.00024 0.00000 0.00253 0.00002 2.12862 A2 2.08076 0.00029 0.00000 -0.00002 0.00118 2.08194 A3 2.05957 0.00000 0.00000 -0.00202 -0.00080 2.05877 A4 1.78016 -0.00101 0.00000 -0.02622 -0.02896 1.75120 A5 2.07567 0.00085 0.00000 0.01279 0.01418 2.08984 A6 2.12547 -0.00029 0.00000 0.00374 0.00243 2.12791 A7 1.77532 0.00003 0.00000 -0.00631 -0.00499 1.77033 A8 1.52014 0.00031 0.00000 0.00598 0.00689 1.52703 A9 2.00478 -0.00031 0.00000 -0.00545 -0.00568 1.99910 A10 1.69338 0.00046 0.00000 0.00966 0.00686 1.70025 A11 2.10817 -0.00049 0.00000 -0.00618 -0.00590 2.10227 A12 2.11251 -0.00036 0.00000 -0.01885 -0.01893 2.09358 A13 1.78761 -0.00001 0.00000 0.01379 0.01556 1.80317 A14 1.56813 0.00037 0.00000 0.00507 0.00556 1.57369 A15 1.99677 0.00054 0.00000 0.01378 0.01337 2.01015 A16 2.09608 0.00235 0.00000 0.02149 0.02071 2.11679 A17 2.07701 -0.00066 0.00000 -0.01486 -0.01515 2.06186 A18 2.09958 -0.00171 0.00000 -0.01356 -0.01366 2.08593 A19 1.64140 -0.00022 0.00000 -0.02683 -0.02537 1.61603 A20 1.51566 0.00095 0.00000 0.01466 0.01868 1.53435 A21 1.92376 -0.00142 0.00000 -0.00610 -0.01289 1.91087 A22 2.00623 0.00001 0.00000 0.02299 0.02279 2.02902 A23 2.07633 0.00089 0.00000 0.00524 0.00679 2.08313 A24 2.11685 -0.00058 0.00000 -0.01881 -0.01972 2.09714 A25 1.85153 0.00070 0.00000 0.06999 0.06345 1.91499 A26 1.52589 0.00046 0.00000 0.02685 0.03015 1.55603 A27 1.69248 -0.00120 0.00000 -0.06473 -0.06306 1.62942 A28 2.10799 0.00016 0.00000 -0.00367 -0.00538 2.10261 A29 2.08218 0.00023 0.00000 -0.00136 0.00034 2.08253 A30 2.01618 -0.00041 0.00000 -0.01001 -0.01013 2.00605 D1 -0.97221 -0.00051 0.00000 -0.03760 -0.03690 -1.00911 D2 -2.90556 -0.00025 0.00000 -0.01786 -0.01728 -2.92283 D3 0.66940 -0.00086 0.00000 -0.04612 -0.04645 0.62295 D4 1.98503 -0.00023 0.00000 -0.03469 -0.03436 1.95067 D5 0.05168 0.00004 0.00000 -0.01495 -0.01474 0.03695 D6 -2.65655 -0.00057 0.00000 -0.04321 -0.04391 -2.70046 D7 0.05894 -0.00015 0.00000 -0.02664 -0.02676 0.03218 D8 3.04570 -0.00047 0.00000 -0.07847 -0.07906 2.96664 D9 -2.90044 -0.00047 0.00000 -0.02972 -0.02947 -2.92992 D10 0.08632 -0.00079 0.00000 -0.08154 -0.08177 0.00455 D11 2.67315 0.00014 0.00000 0.16141 0.16012 2.83327 D12 -1.60623 0.00021 0.00000 0.18599 0.18433 -1.42190 D13 0.52783 -0.00028 0.00000 0.17055 0.16831 0.69614 D14 -1.45796 0.00070 0.00000 0.16277 0.16279 -1.29517 D15 0.54584 0.00076 0.00000 0.18734 0.18701 0.73285 D16 2.67990 0.00027 0.00000 0.17191 0.17099 2.85089 D17 0.54571 0.00044 0.00000 0.15817 0.15818 0.70389 D18 2.54951 0.00050 0.00000 0.18275 0.18239 2.73190 D19 -1.59962 0.00002 0.00000 0.16731 0.16638 -1.43324 D20 1.06686 0.00025 0.00000 -0.00716 -0.00851 1.05835 D21 -1.91788 0.00047 0.00000 0.04540 0.04457 -1.87331 D22 2.96943 0.00038 0.00000 0.01397 0.01294 2.98237 D23 -0.01530 0.00061 0.00000 0.06654 0.06602 0.05071 D24 -0.57500 -0.00041 0.00000 -0.01592 -0.01591 -0.59091 D25 2.72345 -0.00018 0.00000 0.03664 0.03717 2.76061 D26 -1.24945 0.00063 0.00000 0.15175 0.15335 -1.09610 D27 2.91591 0.00023 0.00000 0.13866 0.13770 3.05361 D28 0.90178 0.00061 0.00000 0.14622 0.14589 1.04766 D29 2.87427 0.00099 0.00000 0.15091 0.15245 3.02672 D30 0.75643 0.00060 0.00000 0.13781 0.13680 0.89323 D31 -1.25769 0.00097 0.00000 0.14538 0.14499 -1.11271 D32 0.86724 0.00035 0.00000 0.13413 0.13555 1.00279 D33 -1.25060 -0.00005 0.00000 0.12103 0.11990 -1.13070 D34 3.01846 0.00032 0.00000 0.12860 0.12809 -3.13664 D35 0.41586 -0.00178 0.00000 -0.18065 -0.18309 0.23277 D36 2.10429 -0.00071 0.00000 -0.10489 -0.10681 1.99748 D37 -1.46664 -0.00088 0.00000 -0.14720 -0.14759 -1.61423 D38 -1.44900 -0.00101 0.00000 -0.14527 -0.14587 -1.59487 D39 0.23943 0.00006 0.00000 -0.06951 -0.06959 0.16984 D40 2.95169 -0.00010 0.00000 -0.11183 -0.11037 2.84131 D41 2.14244 -0.00181 0.00000 -0.17510 -0.17731 1.96513 D42 -2.45231 -0.00074 0.00000 -0.09933 -0.10102 -2.55334 D43 0.25994 -0.00090 0.00000 -0.14165 -0.14181 0.11814 Item Value Threshold Converged? Maximum Force 0.010549 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.356854 0.001800 NO RMS Displacement 0.091816 0.001200 NO Predicted change in Energy=-2.825801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562137 0.827950 -0.245168 2 6 0 -1.209368 0.728204 0.016600 3 6 0 -2.615638 3.187024 0.293880 4 6 0 -3.259303 2.031069 -0.091904 5 1 0 -3.077619 -0.008025 -0.746609 6 1 0 -4.290972 2.086156 -0.474765 7 6 0 -0.448469 2.209506 -1.325729 8 1 0 0.513617 2.265961 -0.797270 9 1 0 -0.519407 1.461980 -2.127093 10 6 0 -1.290985 3.311875 -1.324259 11 1 0 -0.940144 4.281669 -0.941196 12 1 0 -2.100507 3.371754 -2.065724 13 1 0 -3.140148 4.152106 0.266550 14 1 0 -0.655869 -0.164059 -0.307236 15 1 0 -1.764504 3.136044 0.990831 16 1 0 -0.731576 1.291338 0.832175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381469 0.000000 3 C 2.420467 2.846098 0.000000 4 C 1.398937 2.431350 1.378174 0.000000 5 H 1.102732 2.148227 3.391810 2.149314 0.000000 6 H 2.150504 3.403198 2.146968 1.101798 2.435511 7 C 2.746617 2.138942 2.876681 3.074891 3.487873 8 H 3.439906 2.448624 3.439651 3.845470 4.250947 9 H 2.848926 2.368521 3.637453 3.460186 3.257468 10 C 2.991679 2.912030 2.094914 2.652063 3.814115 11 H 3.878593 3.690118 2.351795 3.341406 4.796679 12 H 3.162035 3.481172 2.422234 2.652586 3.757355 13 H 3.412618 3.938717 1.098746 2.154411 4.282183 14 H 2.149836 1.098801 3.928332 3.412158 2.466226 15 H 2.737008 2.656125 1.101258 2.151211 3.824675 16 H 2.174018 1.100259 2.726367 2.791152 3.112045 6 7 8 9 10 6 H 0.000000 7 C 3.937536 0.000000 8 H 4.818757 1.099120 0.000000 9 H 4.164671 1.098186 1.865999 0.000000 10 C 3.350216 1.387463 2.151335 2.159163 0.000000 11 H 4.033099 2.164132 2.489420 3.087720 1.100149 12 H 2.997008 2.151196 3.108922 2.480097 1.099401 13 H 2.478326 3.681601 4.247264 4.453604 2.579935 14 H 4.278494 2.591169 2.740954 2.444280 3.676932 15 H 3.103753 2.820793 3.023935 3.751560 2.369552 16 H 3.874162 2.362146 2.270569 2.971767 3.007609 11 12 13 14 15 11 H 0.000000 12 H 1.854441 0.000000 13 H 2.513056 2.670076 0.000000 14 H 4.499691 4.204906 5.012999 0.000000 15 H 2.392645 3.083989 1.857246 3.715472 0.000000 16 H 3.482875 3.820985 3.782214 1.849912 2.120154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225128 0.727455 0.306663 2 6 0 -0.344980 1.459349 -0.466723 3 6 0 -0.412974 -1.384645 -0.552465 4 6 0 -1.273118 -0.669616 0.252674 5 1 0 -1.787781 1.233479 1.108773 6 1 0 -1.873427 -1.198529 1.010196 7 6 0 1.516227 0.621983 0.173433 8 1 0 2.050462 1.011078 -0.704783 9 1 0 1.468671 1.286130 1.046736 10 6 0 1.376556 -0.749276 0.332159 11 1 0 1.926407 -1.445113 -0.318842 12 1 0 1.107280 -1.152351 1.318922 13 1 0 -0.358615 -2.479335 -0.475395 14 1 0 -0.188837 2.525865 -0.253352 15 1 0 -0.087960 -0.966323 -1.517940 16 1 0 -0.075696 1.153595 -1.488765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3545658 3.8884339 2.4616644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2669125827 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999438 0.000442 -0.003172 0.033378 Ang= 3.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112784154378 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000728394 0.000360381 -0.000131064 2 6 0.000392166 0.001991034 -0.000252786 3 6 0.003420939 0.001351340 0.003090880 4 6 -0.002047385 -0.006337142 -0.003518453 5 1 0.000055514 0.000071839 0.000224187 6 1 -0.000749849 -0.000470916 0.000860057 7 6 -0.005379576 0.003217655 0.001700666 8 1 0.000611768 -0.000802915 -0.001063054 9 1 0.000249260 -0.000353898 -0.000182808 10 6 0.003436107 -0.001251855 -0.001137559 11 1 0.000526703 -0.000413977 0.001198522 12 1 0.000041125 0.000660298 -0.001050737 13 1 0.000553777 -0.000028452 -0.000956622 14 1 0.000076446 -0.000351973 0.000372757 15 1 0.000502610 0.001943896 0.000601676 16 1 -0.000961212 0.000414684 0.000244338 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337142 RMS 0.001802460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006129602 RMS 0.001054914 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10449 0.00167 0.00806 0.01040 0.01581 Eigenvalues --- 0.01665 0.01812 0.02143 0.02603 0.02766 Eigenvalues --- 0.03261 0.03491 0.03968 0.04067 0.04560 Eigenvalues --- 0.04861 0.05092 0.05250 0.05661 0.06392 Eigenvalues --- 0.06907 0.07525 0.07741 0.09794 0.11494 Eigenvalues --- 0.12077 0.12403 0.13033 0.38578 0.38643 Eigenvalues --- 0.38718 0.38760 0.40073 0.40382 0.40581 Eigenvalues --- 0.41363 0.41808 0.42195 0.49309 0.56993 Eigenvalues --- 0.58650 0.78231 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D40 1 -0.63853 -0.55502 -0.17643 -0.16440 -0.15918 D42 D6 R1 D3 R7 1 0.15502 0.13724 0.13193 0.11090 0.10984 RFO step: Lambda0=1.802326118D-06 Lambda=-1.55301993D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06307403 RMS(Int)= 0.00217595 Iteration 2 RMS(Cart)= 0.00265091 RMS(Int)= 0.00067454 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00067454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 -0.00078 0.00000 -0.00011 0.00018 2.61078 R2 2.64361 -0.00295 0.00000 -0.00256 -0.00241 2.64120 R3 2.08386 -0.00018 0.00000 -0.00128 -0.00128 2.08258 R4 4.04201 -0.00017 0.00000 -0.01016 -0.01030 4.03172 R5 2.07643 0.00021 0.00000 0.00093 0.00093 2.07737 R6 2.07919 -0.00002 0.00000 0.00110 0.00110 2.08028 R7 2.60437 0.00613 0.00000 0.01327 0.01314 2.61751 R8 3.95881 0.00044 0.00000 0.01970 0.01975 3.97857 R9 2.07633 -0.00027 0.00000 -0.00058 -0.00058 2.07575 R10 2.08108 0.00068 0.00000 -0.00106 -0.00106 2.08002 R11 2.08210 0.00038 0.00000 -0.00037 -0.00037 2.08173 R12 2.07704 -0.00002 0.00000 0.00163 0.00163 2.07866 R13 2.07527 0.00036 0.00000 0.00226 0.00226 2.07753 R14 2.62192 -0.00419 0.00000 -0.00722 -0.00739 2.61454 R15 2.07898 0.00022 0.00000 0.00028 0.00028 2.07926 R16 2.07757 0.00071 0.00000 0.00016 0.00016 2.07773 A1 2.12862 -0.00107 0.00000 -0.01315 -0.01282 2.11580 A2 2.08194 0.00057 0.00000 0.00690 0.00675 2.08869 A3 2.05877 0.00050 0.00000 0.00714 0.00685 2.06562 A4 1.75120 0.00137 0.00000 -0.00265 -0.00411 1.74709 A5 2.08984 -0.00080 0.00000 0.00298 0.00278 2.09262 A6 2.12791 0.00012 0.00000 -0.00592 -0.00551 2.12239 A7 1.77033 0.00001 0.00000 -0.00452 -0.00327 1.76706 A8 1.52703 -0.00061 0.00000 0.01477 0.01467 1.54170 A9 1.99910 0.00038 0.00000 -0.00003 -0.00008 1.99902 A10 1.70025 0.00120 0.00000 0.03395 0.03282 1.73307 A11 2.10227 -0.00023 0.00000 -0.00473 -0.00436 2.09791 A12 2.09358 0.00090 0.00000 0.02112 0.02128 2.11486 A13 1.80317 -0.00118 0.00000 -0.03128 -0.03031 1.77286 A14 1.57369 -0.00040 0.00000 -0.01845 -0.01906 1.55463 A15 2.01015 -0.00051 0.00000 -0.01000 -0.01058 1.99956 A16 2.11679 -0.00152 0.00000 -0.00892 -0.00912 2.10767 A17 2.06186 0.00051 0.00000 0.00797 0.00785 2.06971 A18 2.08593 0.00105 0.00000 0.00512 0.00511 2.09104 A19 1.61603 -0.00054 0.00000 -0.03229 -0.03083 1.58520 A20 1.53435 -0.00054 0.00000 0.01914 0.01992 1.55426 A21 1.91087 0.00136 0.00000 0.01730 0.01433 1.92520 A22 2.02902 -0.00050 0.00000 -0.01531 -0.01526 2.01376 A23 2.08313 -0.00032 0.00000 0.00881 0.00879 2.09191 A24 2.09714 0.00065 0.00000 0.00335 0.00356 2.10070 A25 1.91499 -0.00190 0.00000 -0.00695 -0.00976 1.90522 A26 1.55603 0.00042 0.00000 0.01798 0.01891 1.57495 A27 1.62942 0.00131 0.00000 -0.01725 -0.01585 1.61356 A28 2.10261 -0.00015 0.00000 -0.01537 -0.01523 2.08738 A29 2.08253 0.00015 0.00000 0.00825 0.00845 2.09098 A30 2.00605 0.00014 0.00000 0.01076 0.01071 2.01676 D1 -1.00911 0.00029 0.00000 -0.01466 -0.01325 -1.02237 D2 -2.92283 -0.00032 0.00000 -0.00856 -0.00761 -2.93044 D3 0.62295 0.00046 0.00000 0.00006 0.00048 0.62342 D4 1.95067 0.00036 0.00000 -0.00806 -0.00734 1.94333 D5 0.03695 -0.00025 0.00000 -0.00195 -0.00169 0.03525 D6 -2.70046 0.00053 0.00000 0.00666 0.00639 -2.69407 D7 0.03218 0.00009 0.00000 -0.01986 -0.01991 0.01227 D8 2.96664 0.00050 0.00000 0.00371 0.00310 2.96974 D9 -2.92992 0.00002 0.00000 -0.02640 -0.02577 -2.95569 D10 0.00455 0.00042 0.00000 -0.00283 -0.00277 0.00178 D11 2.83327 0.00091 0.00000 0.11871 0.11914 2.95241 D12 -1.42190 0.00040 0.00000 0.10460 0.10474 -1.31716 D13 0.69614 0.00113 0.00000 0.11870 0.11951 0.81566 D14 -1.29517 0.00055 0.00000 0.11937 0.11952 -1.17564 D15 0.73285 0.00004 0.00000 0.10526 0.10512 0.83797 D16 2.85089 0.00077 0.00000 0.11935 0.11989 2.97079 D17 0.70389 0.00081 0.00000 0.12213 0.12226 0.82615 D18 2.73190 0.00031 0.00000 0.10802 0.10786 2.83976 D19 -1.43324 0.00103 0.00000 0.12212 0.12263 -1.31060 D20 1.05835 0.00037 0.00000 0.00214 0.00098 1.05933 D21 -1.87331 0.00002 0.00000 -0.02205 -0.02259 -1.89590 D22 2.98237 -0.00034 0.00000 -0.01459 -0.01531 2.96706 D23 0.05071 -0.00068 0.00000 -0.03878 -0.03888 0.01183 D24 -0.59091 -0.00003 0.00000 0.00000 -0.00053 -0.59144 D25 2.76061 -0.00038 0.00000 -0.02419 -0.02410 2.73651 D26 -1.09610 -0.00025 0.00000 0.10230 0.10210 -0.99400 D27 3.05361 0.00013 0.00000 0.11293 0.11286 -3.11672 D28 1.04766 -0.00005 0.00000 0.10130 0.10140 1.14907 D29 3.02672 -0.00008 0.00000 0.10461 0.10468 3.13140 D30 0.89323 0.00030 0.00000 0.11525 0.11544 1.00867 D31 -1.11271 0.00012 0.00000 0.10362 0.10398 -1.00872 D32 1.00279 0.00069 0.00000 0.12354 0.12313 1.12591 D33 -1.13070 0.00108 0.00000 0.13418 0.13388 -0.99681 D34 -3.13664 0.00090 0.00000 0.12255 0.12243 -3.01421 D35 0.23277 0.00013 0.00000 -0.13097 -0.13058 0.10218 D36 1.99748 -0.00069 0.00000 -0.12044 -0.12066 1.87682 D37 -1.61423 -0.00030 0.00000 -0.10878 -0.10830 -1.72253 D38 -1.59487 0.00007 0.00000 -0.10657 -0.10594 -1.70081 D39 0.16984 -0.00075 0.00000 -0.09604 -0.09601 0.07383 D40 2.84131 -0.00037 0.00000 -0.08438 -0.08366 2.75766 D41 1.96513 0.00064 0.00000 -0.09450 -0.09454 1.87059 D42 -2.55334 -0.00018 0.00000 -0.08397 -0.08462 -2.63796 D43 0.11814 0.00020 0.00000 -0.07231 -0.07226 0.04588 Item Value Threshold Converged? Maximum Force 0.006130 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.249740 0.001800 NO RMS Displacement 0.062937 0.001200 NO Predicted change in Energy=-1.041794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554630 0.807034 -0.233721 2 6 0 -1.200812 0.752194 0.036256 3 6 0 -2.636228 3.170400 0.276359 4 6 0 -3.270535 2.000943 -0.109136 5 1 0 -3.051208 -0.053652 -0.710330 6 1 0 -4.303739 2.038124 -0.489449 7 6 0 -0.482231 2.197764 -1.358649 8 1 0 0.511141 2.182980 -0.886468 9 1 0 -0.631287 1.466268 -2.165700 10 6 0 -1.254521 3.344344 -1.302628 11 1 0 -0.841096 4.256297 -0.846482 12 1 0 -2.050436 3.503911 -2.044200 13 1 0 -3.164125 4.131666 0.214249 14 1 0 -0.619455 -0.134186 -0.254952 15 1 0 -1.795501 3.155078 0.986627 16 1 0 -0.748368 1.351387 0.841308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381564 0.000000 3 C 2.419160 2.822372 0.000000 4 C 1.397662 2.421625 1.385128 0.000000 5 H 1.102056 2.151917 3.397098 2.151953 0.000000 6 H 2.154150 3.399727 2.156178 1.101604 2.448091 7 C 2.737596 2.133493 2.873843 3.061807 3.476900 8 H 3.423193 2.414404 3.497584 3.865029 4.209973 9 H 2.804707 2.383878 3.589917 3.388356 3.206911 10 C 3.044796 2.918002 2.105367 2.700640 3.889123 11 H 3.899883 3.631441 2.379589 3.395949 4.845492 12 H 3.287125 3.552761 2.416481 2.737156 3.928996 13 H 3.409595 3.912430 1.098438 2.157749 4.287713 14 H 2.152034 1.099295 3.907679 3.407091 2.475334 15 H 2.752968 2.651549 1.100698 2.169896 3.840887 16 H 2.171310 1.100839 2.681788 2.772470 3.112040 6 7 8 9 10 6 H 0.000000 7 C 3.922362 0.000000 8 H 4.833391 1.099982 0.000000 9 H 4.077222 1.099379 1.858831 0.000000 10 C 3.415435 1.383553 2.153954 2.158815 0.000000 11 H 4.127670 2.151432 2.475639 3.093319 1.100295 12 H 3.105343 2.152968 3.105943 2.486108 1.099487 13 H 2.485323 3.661495 4.303084 4.379928 2.562690 14 H 4.283442 2.583596 2.654490 2.492499 3.687968 15 H 3.117314 2.853322 3.126348 3.760935 2.359908 16 H 3.857873 2.372128 2.294148 3.011479 2.970611 11 12 13 14 15 11 H 0.000000 12 H 1.860946 0.000000 13 H 2.556785 2.595183 0.000000 14 H 4.435694 4.299404 4.989288 0.000000 15 H 2.341764 3.061468 1.850250 3.707271 0.000000 16 H 3.360913 3.828172 3.736179 1.850766 2.090671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307689 0.605110 0.296111 2 6 0 -0.491454 1.395827 -0.489537 3 6 0 -0.271753 -1.417643 -0.533128 4 6 0 -1.206952 -0.788710 0.272121 5 1 0 -1.934107 1.071236 1.073836 6 1 0 -1.757478 -1.370059 1.028750 7 6 0 1.423398 0.777546 0.219590 8 1 0 1.918502 1.308237 -0.606969 9 1 0 1.258174 1.372101 1.129447 10 6 0 1.487236 -0.602828 0.288216 11 1 0 2.091811 -1.156076 -0.445987 12 1 0 1.328982 -1.110034 1.250802 13 1 0 -0.086241 -2.495054 -0.426648 14 1 0 -0.445260 2.480024 -0.313942 15 1 0 0.012015 -0.998850 -1.510688 16 1 0 -0.183114 1.082661 -1.498844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3898755 3.8425055 2.4514158 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1744891105 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998548 0.000025 -0.000102 -0.053860 Ang= 6.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111874718633 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000384531 0.000692455 -0.000261585 2 6 0.001210422 -0.000100119 -0.000124029 3 6 -0.001134707 -0.001563091 -0.001286804 4 6 0.002245793 0.001891232 0.000636663 5 1 0.000188089 0.000115222 -0.000173872 6 1 0.000096973 0.000023110 0.000476542 7 6 -0.000963899 -0.001196348 0.000325724 8 1 0.000095693 -0.000035609 -0.000398851 9 1 -0.000174387 0.000271465 -0.000173256 10 6 0.000948361 -0.001043109 0.000309136 11 1 -0.000671158 0.000356689 0.000392839 12 1 0.000017079 0.000495504 -0.000021014 13 1 -0.000519819 -0.000009594 -0.000303283 14 1 -0.000192089 -0.000051441 0.000323649 15 1 -0.000235865 -0.000146994 0.000644096 16 1 -0.000525956 0.000300627 -0.000365955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245793 RMS 0.000710715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002885298 RMS 0.000420195 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 24 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10529 0.00148 0.00896 0.01129 0.01513 Eigenvalues --- 0.01678 0.01802 0.02160 0.02636 0.02836 Eigenvalues --- 0.03266 0.03483 0.03943 0.04149 0.04647 Eigenvalues --- 0.04930 0.05101 0.05252 0.05671 0.06395 Eigenvalues --- 0.06909 0.07486 0.07825 0.09828 0.11522 Eigenvalues --- 0.12263 0.12523 0.13030 0.38579 0.38659 Eigenvalues --- 0.38718 0.38762 0.40093 0.40408 0.40655 Eigenvalues --- 0.41385 0.41814 0.42189 0.49951 0.57084 Eigenvalues --- 0.58835 0.78592 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D24 D40 1 0.64026 0.55512 0.17732 0.16567 0.16104 D42 D6 R1 R7 A14 1 -0.15337 -0.13600 -0.12625 -0.11197 -0.11012 RFO step: Lambda0=1.264669708D-06 Lambda=-4.87943293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04730953 RMS(Int)= 0.00118253 Iteration 2 RMS(Cart)= 0.00147458 RMS(Int)= 0.00038721 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00038721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 -0.00013 0.00000 -0.00159 -0.00161 2.60917 R2 2.64120 -0.00031 0.00000 0.00085 0.00120 2.64240 R3 2.08258 -0.00010 0.00000 -0.00013 -0.00013 2.08246 R4 4.03172 -0.00080 0.00000 -0.01817 -0.01833 4.01338 R5 2.07737 -0.00015 0.00000 -0.00113 -0.00113 2.07623 R6 2.08028 -0.00032 0.00000 -0.00051 -0.00051 2.07977 R7 2.61751 -0.00289 0.00000 -0.00760 -0.00721 2.61030 R8 3.97857 -0.00034 0.00000 0.02127 0.02119 3.99975 R9 2.07575 0.00026 0.00000 0.00159 0.00159 2.07734 R10 2.08002 0.00024 0.00000 0.00040 0.00040 2.08042 R11 2.08173 -0.00025 0.00000 0.00071 0.00071 2.08244 R12 2.07866 -0.00008 0.00000 0.00065 0.00065 2.07932 R13 2.07753 -0.00003 0.00000 0.00069 0.00069 2.07821 R14 2.61454 -0.00003 0.00000 -0.00304 -0.00339 2.61114 R15 2.07926 0.00021 0.00000 0.00027 0.00027 2.07952 R16 2.07773 0.00007 0.00000 0.00023 0.00023 2.07796 A1 2.11580 0.00023 0.00000 0.00259 0.00204 2.11784 A2 2.08869 -0.00025 0.00000 -0.00178 -0.00149 2.08720 A3 2.06562 0.00002 0.00000 -0.00071 -0.00047 2.06515 A4 1.74709 -0.00069 0.00000 -0.02004 -0.02067 1.72643 A5 2.09262 0.00018 0.00000 0.00414 0.00452 2.09714 A6 2.12239 -0.00027 0.00000 -0.00926 -0.00952 2.11287 A7 1.76706 0.00035 0.00000 0.01000 0.01039 1.77745 A8 1.54170 0.00025 0.00000 0.00555 0.00549 1.54719 A9 1.99902 0.00015 0.00000 0.00724 0.00716 2.00618 A10 1.73307 -0.00060 0.00000 -0.00633 -0.00711 1.72596 A11 2.09791 -0.00005 0.00000 -0.00658 -0.00646 2.09145 A12 2.11486 -0.00019 0.00000 0.00001 0.00005 2.11491 A13 1.77286 0.00035 0.00000 0.00396 0.00434 1.77720 A14 1.55463 0.00055 0.00000 0.00738 0.00756 1.56219 A15 1.99956 0.00014 0.00000 0.00511 0.00503 2.00459 A16 2.10767 0.00079 0.00000 0.01067 0.01052 2.11820 A17 2.06971 -0.00030 0.00000 -0.00504 -0.00502 2.06468 A18 2.09104 -0.00046 0.00000 -0.00364 -0.00361 2.08743 A19 1.58520 -0.00005 0.00000 -0.01180 -0.01130 1.57390 A20 1.55426 0.00047 0.00000 0.03196 0.03297 1.58723 A21 1.92520 -0.00022 0.00000 -0.00731 -0.00911 1.91608 A22 2.01376 0.00002 0.00000 -0.00057 -0.00060 2.01316 A23 2.09191 0.00017 0.00000 0.00219 0.00245 2.09437 A24 2.10070 -0.00027 0.00000 -0.00660 -0.00674 2.09396 A25 1.90522 0.00047 0.00000 0.02189 0.02011 1.92534 A26 1.57495 -0.00048 0.00000 -0.00703 -0.00623 1.56871 A27 1.61356 -0.00028 0.00000 -0.02899 -0.02849 1.58507 A28 2.08738 0.00053 0.00000 0.00706 0.00715 2.09453 A29 2.09098 -0.00012 0.00000 0.00594 0.00624 2.09721 A30 2.01676 -0.00032 0.00000 -0.00818 -0.00849 2.00826 D1 -1.02237 -0.00019 0.00000 -0.02473 -0.02441 -1.04678 D2 -2.93044 -0.00022 0.00000 -0.02506 -0.02489 -2.95533 D3 0.62342 -0.00039 0.00000 -0.03281 -0.03275 0.59067 D4 1.94333 -0.00014 0.00000 -0.02414 -0.02393 1.91940 D5 0.03525 -0.00017 0.00000 -0.02447 -0.02440 0.01085 D6 -2.69407 -0.00034 0.00000 -0.03222 -0.03227 -2.72634 D7 0.01227 -0.00016 0.00000 -0.00857 -0.00843 0.00384 D8 2.96974 -0.00001 0.00000 0.00328 0.00323 2.97297 D9 -2.95569 -0.00019 0.00000 -0.00903 -0.00880 -2.96449 D10 0.00178 -0.00003 0.00000 0.00281 0.00286 0.00464 D11 2.95241 -0.00006 0.00000 0.08138 0.08118 3.03359 D12 -1.31716 -0.00003 0.00000 0.08121 0.08085 -1.23631 D13 0.81566 -0.00017 0.00000 0.08611 0.08564 0.90130 D14 -1.17564 0.00001 0.00000 0.08215 0.08217 -1.09347 D15 0.83797 0.00004 0.00000 0.08197 0.08184 0.91981 D16 2.97079 -0.00010 0.00000 0.08688 0.08663 3.05742 D17 0.82615 0.00023 0.00000 0.09128 0.09136 0.91751 D18 2.83976 0.00026 0.00000 0.09110 0.09103 2.93079 D19 -1.31060 0.00012 0.00000 0.09601 0.09582 -1.21479 D20 1.05933 -0.00002 0.00000 -0.01558 -0.01586 1.04347 D21 -1.89590 -0.00019 0.00000 -0.02745 -0.02755 -1.92345 D22 2.96706 -0.00001 0.00000 -0.01750 -0.01775 2.94931 D23 0.01183 -0.00019 0.00000 -0.02937 -0.02944 -0.01761 D24 -0.59144 -0.00026 0.00000 -0.02043 -0.02044 -0.61188 D25 2.73651 -0.00044 0.00000 -0.03230 -0.03213 2.70438 D26 -0.99400 0.00034 0.00000 0.08547 0.08559 -0.90841 D27 -3.11672 -0.00014 0.00000 0.07593 0.07595 -3.04077 D28 1.14907 0.00021 0.00000 0.08520 0.08507 1.23413 D29 3.13140 0.00049 0.00000 0.09346 0.09361 -3.05818 D30 1.00867 0.00000 0.00000 0.08392 0.08397 1.09264 D31 -1.00872 0.00036 0.00000 0.09319 0.09308 -0.91564 D32 1.12591 0.00020 0.00000 0.08632 0.08641 1.21232 D33 -0.99681 -0.00028 0.00000 0.07678 0.07677 -0.92004 D34 -3.01421 0.00007 0.00000 0.08604 0.08588 -2.92832 D35 0.10218 -0.00036 0.00000 -0.09682 -0.09728 0.00490 D36 1.87682 -0.00040 0.00000 -0.08795 -0.08830 1.78853 D37 -1.72253 -0.00026 0.00000 -0.07826 -0.07824 -1.80077 D38 -1.70081 -0.00024 0.00000 -0.07809 -0.07816 -1.77897 D39 0.07383 -0.00027 0.00000 -0.06922 -0.06917 0.00465 D40 2.75766 -0.00014 0.00000 -0.05952 -0.05912 2.69854 D41 1.87059 -0.00005 0.00000 -0.06472 -0.06525 1.80534 D42 -2.63796 -0.00008 0.00000 -0.05585 -0.05627 -2.69422 D43 0.04588 0.00005 0.00000 -0.04616 -0.04621 -0.00034 Item Value Threshold Converged? Maximum Force 0.002885 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.160241 0.001800 NO RMS Displacement 0.047249 0.001200 NO Predicted change in Energy=-2.903169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534539 0.808644 -0.231306 2 6 0 -1.183570 0.765886 0.050509 3 6 0 -2.660599 3.176089 0.271814 4 6 0 -3.263499 1.996702 -0.120074 5 1 0 -3.018836 -0.059334 -0.707174 6 1 0 -4.294441 2.015388 -0.508886 7 6 0 -0.502557 2.172160 -1.387928 8 1 0 0.513235 2.113902 -0.969012 9 1 0 -0.716083 1.467394 -2.204717 10 6 0 -1.229000 3.342421 -1.278270 11 1 0 -0.790106 4.217601 -0.775881 12 1 0 -2.020637 3.571558 -2.006245 13 1 0 -3.205483 4.126219 0.178150 14 1 0 -0.593761 -0.124370 -0.207753 15 1 0 -1.845689 3.181024 1.012020 16 1 0 -0.747464 1.399268 0.837841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380712 0.000000 3 C 2.423596 2.835431 0.000000 4 C 1.398297 2.422831 1.381311 0.000000 5 H 1.101989 2.150179 3.399223 2.152168 0.000000 6 H 2.151868 3.398778 2.150851 1.101982 2.443555 7 C 2.706640 2.123791 2.901683 3.043196 3.431421 8 H 3.396591 2.394936 3.569470 3.872745 4.155362 9 H 2.763165 2.407634 3.582456 3.333951 3.142643 10 C 3.036542 2.899353 2.116579 2.700290 3.886078 11 H 3.867892 3.571004 2.383518 3.388237 4.823290 12 H 3.323882 3.578088 2.399063 2.753638 3.983386 13 H 3.409416 3.923807 1.099281 2.151080 4.282230 14 H 2.153530 1.098695 3.923625 3.410885 2.476820 15 H 2.765603 2.682498 1.100912 2.166666 3.851210 16 H 2.164613 1.100569 2.671622 2.757709 3.110260 6 7 8 9 10 6 H 0.000000 7 C 3.895597 0.000000 8 H 4.830649 1.100326 0.000000 9 H 3.997597 1.099742 1.859075 0.000000 10 C 3.427812 1.381757 2.154131 2.153395 0.000000 11 H 4.147456 2.154324 2.482246 3.100111 1.100437 12 H 3.135910 2.155271 3.101793 2.483698 1.099609 13 H 2.472540 3.684664 4.381126 4.352530 2.577205 14 H 4.285356 2.583637 2.610520 2.556665 3.683500 15 H 3.109381 2.929429 3.260024 3.815748 2.377348 16 H 3.843738 2.368837 2.316200 3.043483 2.913013 11 12 13 14 15 11 H 0.000000 12 H 1.856171 0.000000 13 H 2.598571 2.546192 0.000000 14 H 4.383381 4.350911 5.003750 0.000000 15 H 2.320633 3.048450 1.854123 3.739090 0.000000 16 H 3.247910 3.798505 3.730055 1.854283 2.100260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243338 0.710141 0.289499 2 6 0 -0.374265 1.421396 -0.513739 3 6 0 -0.396425 -1.413948 -0.513493 4 6 0 -1.255877 -0.688099 0.288071 5 1 0 -1.823635 1.237431 1.063838 6 1 0 -1.849275 -1.205984 1.058810 7 6 0 1.462837 0.678728 0.250451 8 1 0 2.012131 1.220353 -0.534174 9 1 0 1.316476 1.231564 1.189804 10 6 0 1.444137 -0.702901 0.252436 11 1 0 1.982181 -1.261705 -0.528083 12 1 0 1.283488 -1.251914 1.191541 13 1 0 -0.297284 -2.498913 -0.367063 14 1 0 -0.254985 2.504654 -0.374258 15 1 0 -0.108656 -1.053739 -1.513216 16 1 0 -0.082860 1.046351 -1.506552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3627871 3.8717688 2.4573200 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2148416481 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999267 0.002792 -0.001751 0.038131 Ang= 4.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111684315806 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000939649 -0.000209516 0.000242759 2 6 -0.000091212 0.000596255 0.000085861 3 6 -0.000581074 -0.000512898 0.000639658 4 6 -0.000376835 -0.001004724 0.000180438 5 1 -0.000076846 0.000067253 -0.000023351 6 1 0.000130699 0.000040531 -0.000314735 7 6 0.000506029 -0.000185219 -0.000440423 8 1 -0.000159036 -0.000155151 -0.000004889 9 1 0.000033480 -0.000154038 0.000291860 10 6 0.000375651 0.001653320 -0.000175694 11 1 0.000188716 -0.000032898 0.000047395 12 1 -0.000053787 -0.000257995 -0.000181423 13 1 0.000353624 -0.000018785 0.000091091 14 1 0.000007162 0.000120313 -0.000023083 15 1 0.000295380 0.000207128 -0.000574368 16 1 0.000387699 -0.000153577 0.000158903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653320 RMS 0.000412768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940060 RMS 0.000274252 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 23 24 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10607 0.00146 0.00968 0.01143 0.01459 Eigenvalues --- 0.01694 0.01789 0.02111 0.02657 0.02959 Eigenvalues --- 0.03285 0.03472 0.03909 0.04156 0.04668 Eigenvalues --- 0.04991 0.05107 0.05286 0.05699 0.06425 Eigenvalues --- 0.06899 0.07364 0.07691 0.09813 0.11542 Eigenvalues --- 0.12290 0.12586 0.13002 0.38578 0.38661 Eigenvalues --- 0.38719 0.38761 0.40106 0.40406 0.40664 Eigenvalues --- 0.41389 0.41816 0.42192 0.50029 0.57171 Eigenvalues --- 0.58930 0.78643 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D40 D24 1 0.63101 0.56266 0.17371 0.16642 0.16493 D42 D6 R1 D3 R7 1 -0.15267 -0.14072 -0.12236 -0.11466 -0.11301 RFO step: Lambda0=2.824294064D-06 Lambda=-8.01196251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00859397 RMS(Int)= 0.00004776 Iteration 2 RMS(Cart)= 0.00005845 RMS(Int)= 0.00002072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60917 0.00057 0.00000 0.00354 0.00356 2.61272 R2 2.64240 -0.00075 0.00000 -0.00143 -0.00143 2.64097 R3 2.08246 -0.00001 0.00000 -0.00057 -0.00057 2.08189 R4 4.01338 0.00032 0.00000 -0.01323 -0.01324 4.00014 R5 2.07623 -0.00009 0.00000 0.00032 0.00032 2.07655 R6 2.07977 0.00018 0.00000 0.00049 0.00049 2.08026 R7 2.61030 0.00056 0.00000 0.00146 0.00145 2.61175 R8 3.99975 0.00068 0.00000 0.00404 0.00405 4.00381 R9 2.07734 -0.00020 0.00000 -0.00090 -0.00090 2.07644 R10 2.08042 -0.00017 0.00000 -0.00045 -0.00045 2.07997 R11 2.08244 -0.00001 0.00000 -0.00050 -0.00050 2.08195 R12 2.07932 -0.00014 0.00000 -0.00050 -0.00050 2.07882 R13 2.07821 -0.00012 0.00000 -0.00032 -0.00032 2.07789 R14 2.61114 0.00062 0.00000 0.00343 0.00342 2.61456 R15 2.07952 0.00007 0.00000 -0.00051 -0.00051 2.07902 R16 2.07796 0.00011 0.00000 0.00011 0.00011 2.07807 A1 2.11784 -0.00036 0.00000 -0.00503 -0.00500 2.11284 A2 2.08720 0.00029 0.00000 0.00207 0.00205 2.08925 A3 2.06515 0.00005 0.00000 0.00229 0.00227 2.06742 A4 1.72643 0.00074 0.00000 0.00857 0.00853 1.73496 A5 2.09714 -0.00022 0.00000 -0.00307 -0.00307 2.09407 A6 2.11287 0.00025 0.00000 0.00491 0.00487 2.11774 A7 1.77745 -0.00030 0.00000 -0.00612 -0.00609 1.77136 A8 1.54719 -0.00027 0.00000 0.00546 0.00542 1.55260 A9 2.00618 -0.00010 0.00000 -0.00488 -0.00487 2.00132 A10 1.72596 0.00094 0.00000 0.01216 0.01216 1.73811 A11 2.09145 -0.00003 0.00000 0.00321 0.00321 2.09466 A12 2.11491 0.00014 0.00000 0.00139 0.00144 2.11635 A13 1.77720 -0.00048 0.00000 -0.00472 -0.00476 1.77244 A14 1.56219 -0.00069 0.00000 -0.01441 -0.01442 1.54777 A15 2.00459 -0.00004 0.00000 -0.00233 -0.00240 2.00220 A16 2.11820 -0.00033 0.00000 -0.00442 -0.00441 2.11379 A17 2.06468 0.00015 0.00000 0.00249 0.00248 2.06716 A18 2.08743 0.00016 0.00000 0.00118 0.00117 2.08859 A19 1.57390 -0.00011 0.00000 -0.00261 -0.00258 1.57132 A20 1.58723 -0.00013 0.00000 0.00053 0.00053 1.58776 A21 1.91608 0.00002 0.00000 0.00241 0.00236 1.91845 A22 2.01316 -0.00010 0.00000 -0.00071 -0.00071 2.01245 A23 2.09437 0.00003 0.00000 -0.00001 -0.00002 2.09435 A24 2.09396 0.00015 0.00000 0.00046 0.00047 2.09443 A25 1.92534 -0.00073 0.00000 -0.00772 -0.00776 1.91758 A26 1.56871 0.00042 0.00000 0.00965 0.00965 1.57837 A27 1.58507 0.00030 0.00000 -0.00014 -0.00015 1.58492 A28 2.09453 -0.00003 0.00000 -0.00117 -0.00114 2.09339 A29 2.09721 -0.00006 0.00000 -0.00418 -0.00420 2.09301 A30 2.00826 0.00013 0.00000 0.00532 0.00531 2.01357 D1 -1.04678 0.00006 0.00000 0.00269 0.00270 -1.04408 D2 -2.95533 0.00002 0.00000 0.00551 0.00553 -2.94980 D3 0.59067 0.00025 0.00000 0.01539 0.01541 0.60608 D4 1.91940 -0.00002 0.00000 -0.00155 -0.00155 1.91785 D5 0.01085 -0.00007 0.00000 0.00127 0.00128 0.01213 D6 -2.72634 0.00016 0.00000 0.01114 0.01116 -2.71518 D7 0.00384 0.00007 0.00000 -0.00517 -0.00517 -0.00133 D8 2.97297 -0.00005 0.00000 -0.01005 -0.01005 2.96292 D9 -2.96449 0.00013 0.00000 -0.00097 -0.00096 -2.96545 D10 0.00464 0.00001 0.00000 -0.00584 -0.00584 -0.00120 D11 3.03359 0.00016 0.00000 0.01371 0.01374 3.04733 D12 -1.23631 0.00006 0.00000 0.01296 0.01299 -1.22332 D13 0.90130 0.00017 0.00000 0.01428 0.01432 0.91562 D14 -1.09347 0.00008 0.00000 0.01145 0.01146 -1.08201 D15 0.91981 -0.00002 0.00000 0.01070 0.01070 0.93052 D16 3.05742 0.00009 0.00000 0.01203 0.01204 3.06946 D17 0.91751 -0.00010 0.00000 0.00722 0.00720 0.92471 D18 2.93079 -0.00021 0.00000 0.00647 0.00645 2.93724 D19 -1.21479 -0.00009 0.00000 0.00779 0.00779 -1.20700 D20 1.04347 0.00000 0.00000 -0.00179 -0.00180 1.04167 D21 -1.92345 0.00012 0.00000 0.00303 0.00302 -1.92043 D22 2.94931 0.00003 0.00000 0.00172 0.00173 2.95105 D23 -0.01761 0.00015 0.00000 0.00654 0.00656 -0.01106 D24 -0.61188 0.00021 0.00000 0.00748 0.00748 -0.60440 D25 2.70438 0.00033 0.00000 0.01230 0.01230 2.71668 D26 -0.90841 0.00001 0.00000 0.01287 0.01288 -0.89553 D27 -3.04077 0.00004 0.00000 0.01172 0.01174 -3.02903 D28 1.23413 -0.00010 0.00000 0.00625 0.00627 1.24040 D29 -3.05818 -0.00013 0.00000 0.00668 0.00669 -3.05149 D30 1.09264 -0.00011 0.00000 0.00552 0.00556 1.09820 D31 -0.91564 -0.00025 0.00000 0.00006 0.00009 -0.91556 D32 1.21232 0.00012 0.00000 0.01276 0.01271 1.22504 D33 -0.92004 0.00014 0.00000 0.01161 0.01158 -0.90846 D34 -2.92832 0.00000 0.00000 0.00614 0.00611 -2.92222 D35 0.00490 -0.00011 0.00000 -0.01667 -0.01665 -0.01174 D36 1.78853 -0.00009 0.00000 -0.01028 -0.01027 1.77825 D37 -1.80077 0.00004 0.00000 -0.00903 -0.00903 -1.80980 D38 -1.77897 0.00000 0.00000 -0.01500 -0.01498 -1.79395 D39 0.00465 0.00002 0.00000 -0.00861 -0.00860 -0.00395 D40 2.69854 0.00015 0.00000 -0.00736 -0.00736 2.69118 D41 1.80534 -0.00019 0.00000 -0.01416 -0.01414 1.79120 D42 -2.69422 -0.00016 0.00000 -0.00776 -0.00777 -2.70199 D43 -0.00034 -0.00003 0.00000 -0.00651 -0.00652 -0.00686 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.027148 0.001800 NO RMS Displacement 0.008596 0.001200 NO Predicted change in Energy=-3.886683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538345 0.804334 -0.226948 2 6 0 -1.184103 0.774306 0.049981 3 6 0 -2.664255 3.170573 0.267384 4 6 0 -3.269990 1.990243 -0.119986 5 1 0 -3.018800 -0.068218 -0.697620 6 1 0 -4.299657 2.008603 -0.511436 7 6 0 -0.505897 2.171903 -1.387908 8 1 0 0.511172 2.104956 -0.974113 9 1 0 -0.728639 1.469014 -2.203625 10 6 0 -1.222549 3.349983 -1.274785 11 1 0 -0.775740 4.217991 -0.767543 12 1 0 -2.010272 3.585117 -2.005181 13 1 0 -3.205410 4.122363 0.174553 14 1 0 -0.590023 -0.112860 -0.209841 15 1 0 -1.843462 3.177440 1.000686 16 1 0 -0.747060 1.404802 0.839468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382593 0.000000 3 C 2.420600 2.824926 0.000000 4 C 1.397543 2.420396 1.382081 0.000000 5 H 1.101688 2.152875 3.398043 2.152677 0.000000 6 H 2.152538 3.397847 2.152039 1.101719 2.447130 7 C 2.710889 2.116782 2.897558 3.046446 3.436470 8 H 3.398445 2.386075 3.572141 3.878128 4.154497 9 H 2.761175 2.401834 3.570406 3.327416 3.142606 10 C 3.051165 2.896652 2.118723 2.715597 3.904322 11 H 3.879700 3.562874 2.394712 3.406387 4.838160 12 H 3.342713 3.578674 2.400852 2.772088 4.009202 13 H 3.408152 3.912887 1.098804 2.153337 4.284446 14 H 2.153484 1.098864 3.912942 3.407835 2.477676 15 H 2.760721 2.667142 1.100673 2.168023 3.847071 16 H 2.169449 1.100828 2.668495 2.761968 3.113396 6 7 8 9 10 6 H 0.000000 7 C 3.897113 0.000000 8 H 4.833988 1.100063 0.000000 9 H 3.988337 1.099573 1.858294 0.000000 10 C 3.442469 1.383567 2.155525 2.155165 0.000000 11 H 4.167131 2.155028 2.482687 3.101843 1.100169 12 H 3.155623 2.154378 3.100268 2.481906 1.099670 13 H 2.477083 3.678716 4.382048 4.339400 2.574663 14 H 4.284035 2.571977 2.591419 2.548866 3.677700 15 H 3.112168 2.916431 3.254897 3.798574 2.364968 16 H 3.848437 2.368082 2.315694 3.043826 2.912024 11 12 13 14 15 11 H 0.000000 12 H 1.859125 0.000000 13 H 2.607678 2.543271 0.000000 14 H 4.370560 4.349183 4.992507 0.000000 15 H 2.312880 3.037971 1.852101 3.723246 0.000000 16 H 3.239960 3.800199 3.724344 1.851758 2.090534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259133 0.695474 0.284869 2 6 0 -0.386106 1.410255 -0.514178 3 6 0 -0.378951 -1.414660 -0.510064 4 6 0 -1.254660 -0.702060 0.287108 5 1 0 -1.850194 1.219729 1.052672 6 1 0 -1.841541 -1.227381 1.057429 7 6 0 1.451608 0.696518 0.256634 8 1 0 1.994880 1.254613 -0.520234 9 1 0 1.288954 1.239780 1.198691 10 6 0 1.460621 -0.686997 0.248534 11 1 0 2.008317 -1.227978 -0.537430 12 1 0 1.311424 -1.241993 1.186081 13 1 0 -0.262854 -2.497926 -0.367143 14 1 0 -0.275936 2.494559 -0.374003 15 1 0 -0.084642 -1.047557 -1.505101 16 1 0 -0.088674 1.042971 -1.508390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3822867 3.8554111 2.4543774 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2062936679 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000247 0.001145 -0.006220 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111659643440 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000197399 0.000657008 0.000180222 2 6 0.000015515 -0.000031054 -0.000477345 3 6 0.000407232 0.000428650 -0.000333214 4 6 0.000278431 -0.000451402 -0.000151433 5 1 0.000035305 -0.000020256 0.000025141 6 1 -0.000046478 -0.000019664 0.000043788 7 6 -0.000330151 -0.000149909 0.000493908 8 1 0.000188283 0.000103281 -0.000089451 9 1 0.000076361 0.000079061 -0.000145294 10 6 -0.000296170 -0.000530206 0.000072204 11 1 -0.000098970 0.000026844 -0.000040162 12 1 0.000017538 0.000122181 0.000052661 13 1 -0.000097507 0.000022430 0.000019179 14 1 -0.000060151 -0.000155678 0.000054128 15 1 -0.000076526 -0.000044936 0.000238426 16 1 -0.000210111 -0.000036349 0.000057243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657008 RMS 0.000229369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396806 RMS 0.000119611 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 23 24 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10589 -0.00063 0.00966 0.01127 0.01424 Eigenvalues --- 0.01709 0.01793 0.02061 0.02683 0.03071 Eigenvalues --- 0.03352 0.03484 0.03910 0.04185 0.04675 Eigenvalues --- 0.05016 0.05132 0.05292 0.06045 0.06491 Eigenvalues --- 0.06904 0.07366 0.07695 0.09849 0.11537 Eigenvalues --- 0.12314 0.12944 0.13062 0.38581 0.38672 Eigenvalues --- 0.38720 0.38762 0.40112 0.40410 0.40672 Eigenvalues --- 0.41393 0.41817 0.42198 0.50075 0.57329 Eigenvalues --- 0.58980 0.78698 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D25 D24 1 0.62431 0.57169 0.17257 0.16501 0.15883 D6 D42 D3 R1 R7 1 -0.14775 -0.14386 -0.12313 -0.12301 -0.11235 RFO step: Lambda0=1.803348219D-06 Lambda=-6.32230076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08229114 RMS(Int)= 0.00362914 Iteration 2 RMS(Cart)= 0.00448539 RMS(Int)= 0.00113196 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00113195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61272 -0.00037 0.00000 0.00324 0.00355 2.61628 R2 2.64097 -0.00032 0.00000 0.00156 0.00246 2.64343 R3 2.08189 -0.00001 0.00000 -0.00084 -0.00084 2.08104 R4 4.00014 -0.00021 0.00000 0.02454 0.02422 4.02436 R5 2.07655 0.00008 0.00000 -0.00133 -0.00133 2.07522 R6 2.08026 -0.00006 0.00000 -0.00120 -0.00120 2.07906 R7 2.61175 0.00012 0.00000 0.00214 0.00274 2.61450 R8 4.00381 -0.00040 0.00000 -0.05034 -0.05064 3.95316 R9 2.07644 0.00007 0.00000 -0.00051 -0.00051 2.07593 R10 2.07997 0.00010 0.00000 -0.00024 -0.00024 2.07973 R11 2.08195 0.00003 0.00000 -0.00164 -0.00164 2.08031 R12 2.07882 0.00013 0.00000 -0.00312 -0.00312 2.07570 R13 2.07789 0.00004 0.00000 -0.00244 -0.00244 2.07545 R14 2.61456 -0.00012 0.00000 0.00436 0.00349 2.61805 R15 2.07902 -0.00004 0.00000 0.00119 0.00119 2.08021 R16 2.07807 -0.00002 0.00000 0.00092 0.00092 2.07900 A1 2.11284 0.00025 0.00000 -0.00396 -0.00489 2.10795 A2 2.08925 -0.00017 0.00000 0.00396 0.00441 2.09365 A3 2.06742 -0.00008 0.00000 0.00184 0.00216 2.06959 A4 1.73496 -0.00023 0.00000 0.02169 0.01954 1.75450 A5 2.09407 0.00006 0.00000 -0.00583 -0.00522 2.08885 A6 2.11774 -0.00016 0.00000 0.01360 0.01347 2.13122 A7 1.77136 0.00017 0.00000 -0.01346 -0.01201 1.75935 A8 1.55260 0.00018 0.00000 -0.02992 -0.02979 1.52281 A9 2.00132 0.00005 0.00000 0.00043 -0.00005 2.00127 A10 1.73811 -0.00035 0.00000 0.00398 0.00167 1.73978 A11 2.09466 0.00005 0.00000 0.00124 0.00169 2.09636 A12 2.11635 -0.00007 0.00000 -0.00639 -0.00653 2.10982 A13 1.77244 0.00016 0.00000 -0.00251 -0.00103 1.77141 A14 1.54777 0.00028 0.00000 0.01239 0.01266 1.56043 A15 2.00220 -0.00001 0.00000 -0.00046 -0.00062 2.00158 A16 2.11379 0.00011 0.00000 -0.00797 -0.00870 2.10509 A17 2.06716 -0.00007 0.00000 0.00491 0.00516 2.07232 A18 2.08859 -0.00004 0.00000 0.00230 0.00266 2.09125 A19 1.57132 0.00013 0.00000 0.00682 0.00877 1.58009 A20 1.58776 0.00006 0.00000 -0.04996 -0.04730 1.54046 A21 1.91845 -0.00002 0.00000 0.01364 0.00825 1.92670 A22 2.01245 0.00001 0.00000 0.00571 0.00532 2.01777 A23 2.09435 0.00000 0.00000 -0.00541 -0.00493 2.08942 A24 2.09443 -0.00008 0.00000 0.01193 0.01188 2.10630 A25 1.91758 0.00020 0.00000 -0.01698 -0.02230 1.89528 A26 1.57837 -0.00015 0.00000 -0.00492 -0.00252 1.57584 A27 1.58492 -0.00006 0.00000 0.05392 0.05591 1.64083 A28 2.09339 0.00005 0.00000 -0.00097 -0.00069 2.09270 A29 2.09301 0.00001 0.00000 -0.01388 -0.01348 2.07953 A30 2.01357 -0.00007 0.00000 0.00225 0.00162 2.01520 D1 -1.04408 -0.00001 0.00000 0.01377 0.01514 -1.02894 D2 -2.94980 -0.00009 0.00000 0.01780 0.01869 -2.93111 D3 0.60608 0.00002 0.00000 -0.00540 -0.00519 0.60089 D4 1.91785 0.00001 0.00000 0.02593 0.02668 1.94453 D5 0.01213 -0.00006 0.00000 0.02996 0.03024 0.04237 D6 -2.71518 0.00005 0.00000 0.00677 0.00635 -2.70882 D7 -0.00133 -0.00002 0.00000 0.04896 0.04902 0.04769 D8 2.96292 0.00001 0.00000 0.04436 0.04377 3.00669 D9 -2.96545 -0.00004 0.00000 0.03672 0.03739 -2.92806 D10 -0.00120 -0.00001 0.00000 0.03212 0.03214 0.03094 D11 3.04733 -0.00008 0.00000 -0.14490 -0.14519 2.90214 D12 -1.22332 -0.00007 0.00000 -0.13949 -0.14002 -1.36334 D13 0.91562 -0.00013 0.00000 -0.14505 -0.14560 0.77002 D14 -1.08201 -0.00004 0.00000 -0.14798 -0.14802 -1.23003 D15 0.93052 -0.00003 0.00000 -0.14257 -0.14284 0.78767 D16 3.06946 -0.00009 0.00000 -0.14812 -0.14842 2.92104 D17 0.92471 0.00006 0.00000 -0.15500 -0.15473 0.76998 D18 2.93724 0.00008 0.00000 -0.14958 -0.14956 2.78768 D19 -1.20700 0.00001 0.00000 -0.15514 -0.15513 -1.36213 D20 1.04167 0.00003 0.00000 0.00700 0.00562 1.04729 D21 -1.92043 0.00000 0.00000 0.01141 0.01070 -1.90974 D22 2.95105 0.00001 0.00000 0.00709 0.00614 2.95719 D23 -0.01106 -0.00002 0.00000 0.01150 0.01122 0.00016 D24 -0.60440 -0.00007 0.00000 -0.00883 -0.00902 -0.61342 D25 2.71668 -0.00010 0.00000 -0.00442 -0.00394 2.71274 D26 -0.89553 0.00003 0.00000 -0.14676 -0.14629 -1.04182 D27 -3.02903 -0.00001 0.00000 -0.13957 -0.13946 3.11470 D28 1.24040 0.00007 0.00000 -0.14253 -0.14247 1.09793 D29 -3.05149 0.00005 0.00000 -0.14867 -0.14836 3.08334 D30 1.09820 0.00001 0.00000 -0.14147 -0.14153 0.95667 D31 -0.91556 0.00008 0.00000 -0.14443 -0.14454 -1.06010 D32 1.22504 -0.00001 0.00000 -0.15068 -0.15040 1.07463 D33 -0.90846 -0.00005 0.00000 -0.14348 -0.14357 -1.05204 D34 -2.92222 0.00003 0.00000 -0.14645 -0.14658 -3.06880 D35 -0.01174 0.00010 0.00000 0.17214 0.17147 0.15972 D36 1.77825 0.00008 0.00000 0.15409 0.15320 1.93146 D37 -1.80980 0.00004 0.00000 0.12269 0.12312 -1.68668 D38 -1.79395 -0.00005 0.00000 0.15714 0.15739 -1.63655 D39 -0.00395 -0.00008 0.00000 0.13909 0.13913 0.13518 D40 2.69118 -0.00012 0.00000 0.10769 0.10905 2.80023 D41 1.79120 0.00012 0.00000 0.12443 0.12330 1.91449 D42 -2.70199 0.00009 0.00000 0.10638 0.10503 -2.59696 D43 -0.00686 0.00005 0.00000 0.07498 0.07495 0.06809 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.288505 0.001800 NO RMS Displacement 0.082284 0.001200 NO Predicted change in Energy=-2.035789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565092 0.808752 -0.247928 2 6 0 -1.209244 0.746793 0.025206 3 6 0 -2.618580 3.167545 0.276715 4 6 0 -3.271871 2.006305 -0.095971 5 1 0 -3.066813 -0.040580 -0.737463 6 1 0 -4.315476 2.052658 -0.443274 7 6 0 -0.470696 2.206797 -1.337924 8 1 0 0.498693 2.213527 -0.821442 9 1 0 -0.576417 1.463382 -2.139411 10 6 0 -1.269843 3.338223 -1.313230 11 1 0 -0.880021 4.276287 -0.889158 12 1 0 -2.058711 3.453726 -2.071313 13 1 0 -3.139548 4.133387 0.226489 14 1 0 -0.631871 -0.134548 -0.284373 15 1 0 -1.770741 3.138611 0.977813 16 1 0 -0.746800 1.339688 0.828350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384473 0.000000 3 C 2.417026 2.812388 0.000000 4 C 1.398843 2.419811 1.383532 0.000000 5 H 1.101241 2.156892 3.394339 2.154832 0.000000 6 H 2.156224 3.401975 2.154254 1.100853 2.455066 7 C 2.743924 2.129598 2.853682 3.070704 3.485840 8 H 3.418932 2.405239 3.439985 3.845309 4.219110 9 H 2.821538 2.366334 3.593364 3.425768 3.229463 10 C 3.034924 2.917292 2.091925 2.695151 3.870002 11 H 3.908253 3.660844 2.368788 3.391594 4.841530 12 H 3.252236 3.527672 2.430759 2.732903 3.873706 13 H 3.407091 3.903282 1.098536 2.155450 4.284448 14 H 2.151391 1.098162 3.894309 3.404166 2.478520 15 H 2.749851 2.635058 1.100548 2.165299 3.837868 16 H 2.178636 1.100191 2.673747 2.770331 3.120796 6 7 8 9 10 6 H 0.000000 7 C 3.950505 0.000000 8 H 4.831678 1.098415 0.000000 9 H 4.147853 1.098283 1.858931 0.000000 10 C 3.418389 1.385413 2.152792 2.162971 0.000000 11 H 4.116514 2.156786 2.482019 3.093177 1.100801 12 H 3.115524 2.148135 3.104930 2.482600 1.100157 13 H 2.482101 3.644435 4.245094 4.392727 2.549278 14 H 4.286964 2.572517 2.660841 2.449004 3.677728 15 H 3.110378 2.814433 3.040302 3.734955 2.353640 16 H 3.854971 2.349650 2.244251 2.975221 2.975580 11 12 13 14 15 11 H 0.000000 12 H 1.861024 0.000000 13 H 2.523995 2.628695 0.000000 14 H 4.459014 4.254966 4.976413 0.000000 15 H 2.360777 3.078862 1.851404 3.688320 0.000000 16 H 3.404584 3.820774 3.727228 1.850603 2.075311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307260 0.604188 0.305854 2 6 0 -0.488970 1.397976 -0.479683 3 6 0 -0.262571 -1.404638 -0.539877 4 6 0 -1.213854 -0.790615 0.255231 5 1 0 -1.927533 1.062439 1.091983 6 1 0 -1.785944 -1.386127 0.983212 7 6 0 1.429527 0.771008 0.199630 8 1 0 1.905780 1.263234 -0.659097 9 1 0 1.284122 1.401081 1.087375 10 6 0 1.474580 -0.609110 0.311939 11 1 0 2.091962 -1.196551 -0.384850 12 1 0 1.298187 -1.072878 1.293851 13 1 0 -0.078437 -2.483505 -0.445424 14 1 0 -0.432425 2.477806 -0.288034 15 1 0 0.028254 -0.971905 -1.509088 16 1 0 -0.172674 1.093554 -1.488496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4096934 3.8482935 2.4587428 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2774788543 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999523 -0.002891 0.002346 -0.030652 Ang= -3.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112230739375 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000589515 0.003717605 0.002489965 2 6 -0.000168258 0.000824751 -0.003423024 3 6 0.001408075 0.002094294 -0.001365398 4 6 0.001499655 -0.003988596 -0.001736269 5 1 0.000214978 -0.000119237 0.000221118 6 1 -0.000159649 -0.000054312 -0.000262681 7 6 -0.002232792 -0.002056890 0.002131676 8 1 0.001871844 0.000561723 -0.001149324 9 1 -0.000095250 0.000533885 -0.001248215 10 6 -0.000431567 -0.001254941 0.000494077 11 1 -0.000475820 -0.000245288 0.000460333 12 1 -0.000099521 0.001003633 0.000298975 13 1 -0.000643732 0.000137383 0.000093690 14 1 0.000218704 -0.000986422 0.000712278 15 1 0.000071041 0.000448722 0.001064222 16 1 -0.001567223 -0.000616310 0.001218578 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988596 RMS 0.001402372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002662548 RMS 0.000735675 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 24 25 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10150 0.00169 0.00773 0.01081 0.01403 Eigenvalues --- 0.01680 0.01813 0.02058 0.02691 0.03038 Eigenvalues --- 0.03361 0.03483 0.03906 0.04171 0.04680 Eigenvalues --- 0.05000 0.05146 0.05261 0.06138 0.06759 Eigenvalues --- 0.06899 0.07550 0.07811 0.09994 0.11561 Eigenvalues --- 0.12315 0.12827 0.13258 0.38583 0.38678 Eigenvalues --- 0.38722 0.38763 0.40112 0.40436 0.40722 Eigenvalues --- 0.41412 0.41826 0.42218 0.50423 0.58247 Eigenvalues --- 0.58999 0.78881 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D25 D6 1 0.62675 0.55838 0.17227 0.16420 -0.15879 D24 D42 D3 R1 R14 1 0.15653 -0.15542 -0.13700 -0.12634 -0.11182 RFO step: Lambda0=4.250164076D-05 Lambda=-8.99975346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05187503 RMS(Int)= 0.00144440 Iteration 2 RMS(Cart)= 0.00176122 RMS(Int)= 0.00043492 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00043492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61628 -0.00194 0.00000 -0.00486 -0.00483 2.61145 R2 2.64343 -0.00266 0.00000 -0.00312 -0.00275 2.64068 R3 2.08104 -0.00010 0.00000 0.00126 0.00126 2.08231 R4 4.02436 -0.00022 0.00000 -0.00810 -0.00822 4.01614 R5 2.07522 0.00071 0.00000 0.00159 0.00159 2.07681 R6 2.07906 -0.00010 0.00000 0.00099 0.00099 2.08005 R7 2.61450 0.00138 0.00000 -0.00231 -0.00197 2.61253 R8 3.95316 -0.00178 0.00000 0.04025 0.04011 3.99328 R9 2.07593 0.00042 0.00000 0.00063 0.00063 2.07656 R10 2.07973 0.00072 0.00000 0.00064 0.00064 2.08037 R11 2.08031 0.00023 0.00000 0.00159 0.00159 2.08190 R12 2.07570 0.00111 0.00000 0.00323 0.00323 2.07893 R13 2.07545 0.00056 0.00000 0.00246 0.00246 2.07792 R14 2.61805 0.00032 0.00000 -0.00322 -0.00358 2.61448 R15 2.08021 -0.00020 0.00000 -0.00105 -0.00105 2.07916 R16 2.07900 -0.00003 0.00000 -0.00078 -0.00078 2.07822 A1 2.10795 0.00174 0.00000 0.00923 0.00866 2.11661 A2 2.09365 -0.00116 0.00000 -0.00653 -0.00626 2.08740 A3 2.06959 -0.00059 0.00000 -0.00415 -0.00392 2.06566 A4 1.75450 -0.00109 0.00000 -0.01462 -0.01533 1.73917 A5 2.08885 0.00026 0.00000 0.00353 0.00387 2.09272 A6 2.13122 -0.00088 0.00000 -0.01316 -0.01334 2.11788 A7 1.75935 0.00087 0.00000 0.01317 0.01362 1.77296 A8 1.52281 0.00153 0.00000 0.02385 0.02390 1.54671 A9 2.00127 0.00015 0.00000 0.00156 0.00120 2.00247 A10 1.73978 -0.00173 0.00000 -0.00950 -0.01040 1.72939 A11 2.09636 0.00040 0.00000 -0.00110 -0.00095 2.09541 A12 2.10982 -0.00022 0.00000 0.00481 0.00477 2.11459 A13 1.77141 0.00071 0.00000 0.00357 0.00409 1.77550 A14 1.56043 0.00122 0.00000 -0.00345 -0.00328 1.55715 A15 2.00158 -0.00023 0.00000 0.00045 0.00039 2.00197 A16 2.10509 0.00036 0.00000 0.00797 0.00772 2.11282 A17 2.07232 -0.00029 0.00000 -0.00477 -0.00470 2.06762 A18 2.09125 -0.00003 0.00000 -0.00201 -0.00190 2.08935 A19 1.58009 0.00109 0.00000 0.00057 0.00122 1.58130 A20 1.54046 0.00081 0.00000 0.03127 0.03235 1.57281 A21 1.92670 -0.00066 0.00000 -0.00365 -0.00560 1.92110 A22 2.01777 0.00009 0.00000 -0.00428 -0.00458 2.01319 A23 2.08942 -0.00001 0.00000 0.00305 0.00333 2.09275 A24 2.10630 -0.00053 0.00000 -0.00985 -0.01007 2.09623 A25 1.89528 0.00121 0.00000 0.02158 0.01959 1.91487 A26 1.57584 -0.00084 0.00000 -0.00769 -0.00675 1.56909 A27 1.64083 -0.00065 0.00000 -0.04196 -0.04130 1.59953 A28 2.09270 0.00038 0.00000 0.00296 0.00306 2.09576 A29 2.07953 -0.00001 0.00000 0.01131 0.01159 2.09112 A30 2.01520 -0.00030 0.00000 -0.00270 -0.00326 2.01194 D1 -1.02894 -0.00006 0.00000 -0.00712 -0.00672 -1.03566 D2 -2.93111 -0.00049 0.00000 -0.01477 -0.01452 -2.94563 D3 0.60089 0.00089 0.00000 0.00924 0.00926 0.61014 D4 1.94453 -0.00015 0.00000 -0.01765 -0.01740 1.92713 D5 0.04237 -0.00059 0.00000 -0.02530 -0.02521 0.01715 D6 -2.70882 0.00079 0.00000 -0.00128 -0.00143 -2.71026 D7 0.04769 -0.00047 0.00000 -0.03902 -0.03896 0.00873 D8 3.00669 -0.00025 0.00000 -0.03188 -0.03205 2.97464 D9 -2.92806 -0.00032 0.00000 -0.02839 -0.02816 -2.95622 D10 0.03094 -0.00010 0.00000 -0.02125 -0.02125 0.00969 D11 2.90214 -0.00002 0.00000 0.08865 0.08836 2.99050 D12 -1.36334 0.00003 0.00000 0.08422 0.08391 -1.27944 D13 0.77002 -0.00033 0.00000 0.08595 0.08555 0.85558 D14 -1.23003 0.00018 0.00000 0.09190 0.09177 -1.13826 D15 0.78767 0.00024 0.00000 0.08747 0.08731 0.87498 D16 2.92104 -0.00013 0.00000 0.08920 0.08896 3.01000 D17 0.76998 0.00065 0.00000 0.09842 0.09851 0.86849 D18 2.78768 0.00071 0.00000 0.09399 0.09406 2.88174 D19 -1.36213 0.00034 0.00000 0.09572 0.09571 -1.26643 D20 1.04729 0.00034 0.00000 0.00320 0.00275 1.05004 D21 -1.90974 0.00015 0.00000 -0.00375 -0.00398 -1.91372 D22 2.95719 0.00020 0.00000 0.00070 0.00038 2.95756 D23 0.00016 0.00000 0.00000 -0.00624 -0.00635 -0.00619 D24 -0.61342 0.00001 0.00000 0.01206 0.01203 -0.60139 D25 2.71274 -0.00019 0.00000 0.00511 0.00530 2.71804 D26 -1.04182 0.00059 0.00000 0.08770 0.08787 -0.95395 D27 3.11470 0.00026 0.00000 0.08295 0.08305 -3.08544 D28 1.09793 0.00065 0.00000 0.08791 0.08773 1.18567 D29 3.08334 0.00053 0.00000 0.09107 0.09122 -3.10863 D30 0.95667 0.00020 0.00000 0.08631 0.08640 1.04307 D31 -1.06010 0.00060 0.00000 0.09128 0.09109 -0.96901 D32 1.07463 0.00044 0.00000 0.09107 0.09121 1.16584 D33 -1.05204 0.00011 0.00000 0.08631 0.08639 -0.96565 D34 -3.06880 0.00050 0.00000 0.09128 0.09107 -2.97773 D35 0.15972 0.00014 0.00000 -0.10243 -0.10281 0.05692 D36 1.93146 0.00007 0.00000 -0.09647 -0.09683 1.83462 D37 -1.68668 0.00014 0.00000 -0.07018 -0.07008 -1.75676 D38 -1.63655 -0.00078 0.00000 -0.10227 -0.10227 -1.73882 D39 0.13518 -0.00086 0.00000 -0.09631 -0.09629 0.03889 D40 2.80023 -0.00078 0.00000 -0.07002 -0.06954 2.73069 D41 1.91449 0.00045 0.00000 -0.07026 -0.07079 1.84370 D42 -2.59696 0.00038 0.00000 -0.06430 -0.06482 -2.66177 D43 0.06809 0.00045 0.00000 -0.03800 -0.03806 0.03003 Item Value Threshold Converged? Maximum Force 0.002663 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.195203 0.001800 NO RMS Displacement 0.051758 0.001200 NO Predicted change in Energy=-5.259874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545727 0.809265 -0.233452 2 6 0 -1.192340 0.760322 0.041586 3 6 0 -2.648819 3.173079 0.275377 4 6 0 -3.267755 1.999632 -0.113498 5 1 0 -3.035187 -0.053609 -0.713120 6 1 0 -4.301187 2.027594 -0.494252 7 6 0 -0.490016 2.183750 -1.371663 8 1 0 0.514634 2.149038 -0.924740 9 1 0 -0.668065 1.466507 -2.185880 10 6 0 -1.241024 3.342917 -1.291364 11 1 0 -0.820504 4.240427 -0.813681 12 1 0 -2.035810 3.531572 -2.027684 13 1 0 -3.184569 4.129448 0.198931 14 1 0 -0.609215 -0.129751 -0.233261 15 1 0 -1.819633 3.166808 0.999501 16 1 0 -0.747815 1.373553 0.840284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381918 0.000000 3 C 2.420155 2.827965 0.000000 4 C 1.397386 2.422249 1.382492 0.000000 5 H 1.101910 2.151314 3.396752 2.151612 0.000000 6 H 2.152669 3.399710 2.152855 1.101697 2.445826 7 C 2.722256 2.125247 2.889972 3.054949 3.452152 8 H 3.411551 2.403347 3.535021 3.871292 4.183021 9 H 2.787393 2.394821 3.590760 3.367103 3.175381 10 C 3.039873 2.906704 2.113152 2.701745 3.884557 11 H 3.884062 3.602898 2.380759 3.391233 4.832565 12 H 3.300036 3.559936 2.410059 2.743836 3.947196 13 H 3.408620 3.917237 1.098869 2.154217 4.283938 14 H 2.152169 1.099002 3.915020 3.408292 2.474147 15 H 2.757788 2.665009 1.100884 2.167516 3.844702 16 H 2.168828 1.100715 2.677915 2.766184 3.111580 6 7 8 9 10 6 H 0.000000 7 C 3.913982 0.000000 8 H 4.836548 1.100121 0.000000 9 H 4.046727 1.099585 1.858790 0.000000 10 C 3.424918 1.383521 2.154552 2.156236 0.000000 11 H 4.136885 2.156499 2.483714 3.098516 1.100246 12 H 3.121745 2.153246 3.103651 2.481984 1.099746 13 H 2.478937 3.676020 4.343818 4.371655 2.572349 14 H 4.284030 2.581173 2.633260 2.522741 3.684860 15 H 3.112429 2.890796 3.191764 3.789958 2.369360 16 H 3.851650 2.369723 2.304444 3.028641 2.943735 11 12 13 14 15 11 H 0.000000 12 H 1.858292 0.000000 13 H 2.574199 2.575833 0.000000 14 H 4.413614 4.319770 4.996000 0.000000 15 H 2.332069 3.056736 1.852198 3.721843 0.000000 16 H 3.310566 3.813294 3.734175 1.852466 2.095210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266114 0.676663 0.293313 2 6 0 -0.409843 1.415132 -0.501143 3 6 0 -0.356836 -1.412250 -0.523270 4 6 0 -1.244535 -0.720490 0.279689 5 1 0 -1.859577 1.183311 1.071334 6 1 0 -1.828529 -1.262128 1.040816 7 6 0 1.455282 0.708318 0.232616 8 1 0 1.985596 1.234774 -0.574774 9 1 0 1.312977 1.286082 1.157292 10 6 0 1.456810 -0.674649 0.271741 11 1 0 2.017823 -1.247000 -0.482063 12 1 0 1.287010 -1.194823 1.225695 13 1 0 -0.231118 -2.496658 -0.397705 14 1 0 -0.313021 2.498370 -0.342946 15 1 0 -0.063039 -1.026390 -1.511572 16 1 0 -0.116709 1.068118 -1.503753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771156 3.8565688 2.4539405 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1918356769 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.002057 -0.002596 0.025442 Ang= 2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111708035582 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000024897 0.000070204 -0.000154292 2 6 0.000193668 0.000231414 -0.000210716 3 6 -0.000093722 -0.000098499 -0.000198732 4 6 0.000328650 -0.000079378 0.000292755 5 1 -0.000011880 -0.000024954 0.000021424 6 1 0.000042636 0.000041217 -0.000066256 7 6 -0.000533244 -0.000064028 0.000317067 8 1 0.000012437 -0.000060521 -0.000201731 9 1 -0.000115523 0.000043084 0.000083050 10 6 0.000221851 -0.000388928 0.000082089 11 1 0.000031105 -0.000091925 0.000190505 12 1 0.000058629 0.000234610 -0.000031331 13 1 -0.000076513 -0.000042257 -0.000128303 14 1 0.000048697 0.000075153 0.000092607 15 1 0.000011691 0.000077934 0.000009171 16 1 -0.000143381 0.000076875 -0.000097306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533244 RMS 0.000163481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448580 RMS 0.000092394 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 23 24 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10155 0.00150 0.00987 0.01039 0.01359 Eigenvalues --- 0.01673 0.01799 0.02066 0.02726 0.03041 Eigenvalues --- 0.03356 0.03482 0.03927 0.04174 0.04704 Eigenvalues --- 0.04988 0.05152 0.05249 0.06146 0.06859 Eigenvalues --- 0.06907 0.07605 0.07775 0.10030 0.11590 Eigenvalues --- 0.12311 0.12873 0.13249 0.38583 0.38684 Eigenvalues --- 0.38721 0.38762 0.40122 0.40456 0.40733 Eigenvalues --- 0.41415 0.41824 0.42217 0.50645 0.58861 Eigenvalues --- 0.59106 0.79104 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D25 D42 1 0.62895 0.55848 0.17592 0.16007 -0.15481 D24 D6 D3 R1 R14 1 0.15463 -0.15009 -0.12778 -0.12386 -0.11447 RFO step: Lambda0=8.460987588D-07 Lambda=-1.21006118D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02897232 RMS(Int)= 0.00044780 Iteration 2 RMS(Cart)= 0.00055278 RMS(Int)= 0.00014498 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 -0.00013 0.00000 -0.00141 -0.00137 2.61008 R2 2.64068 -0.00016 0.00000 0.00037 0.00046 2.64114 R3 2.08231 0.00002 0.00000 -0.00011 -0.00011 2.08220 R4 4.01614 -0.00045 0.00000 -0.01387 -0.01390 4.00223 R5 2.07681 -0.00006 0.00000 -0.00046 -0.00046 2.07635 R6 2.08005 -0.00009 0.00000 -0.00017 -0.00017 2.07988 R7 2.61253 -0.00022 0.00000 -0.00269 -0.00263 2.60990 R8 3.99328 -0.00020 0.00000 0.01510 0.01507 4.00834 R9 2.07656 0.00001 0.00000 0.00008 0.00008 2.07664 R10 2.08037 0.00001 0.00000 -0.00022 -0.00022 2.08015 R11 2.08190 -0.00002 0.00000 0.00048 0.00048 2.08238 R12 2.07893 -0.00007 0.00000 0.00022 0.00022 2.07915 R13 2.07792 -0.00007 0.00000 -0.00021 -0.00021 2.07771 R14 2.61448 -0.00041 0.00000 -0.00292 -0.00301 2.61147 R15 2.07916 0.00002 0.00000 0.00022 0.00022 2.07939 R16 2.07822 0.00002 0.00000 -0.00026 -0.00026 2.07796 A1 2.11661 -0.00007 0.00000 -0.00209 -0.00215 2.11446 A2 2.08740 0.00002 0.00000 0.00141 0.00144 2.08884 A3 2.06566 0.00004 0.00000 0.00085 0.00087 2.06653 A4 1.73917 -0.00003 0.00000 -0.00596 -0.00622 1.73294 A5 2.09272 0.00001 0.00000 0.00172 0.00177 2.09449 A6 2.11788 -0.00001 0.00000 -0.00200 -0.00200 2.11588 A7 1.77296 0.00002 0.00000 0.00110 0.00131 1.77427 A8 1.54671 -0.00003 0.00000 0.00219 0.00217 1.54889 A9 2.00247 0.00002 0.00000 0.00141 0.00140 2.00387 A10 1.72939 -0.00004 0.00000 0.00521 0.00489 1.73428 A11 2.09541 0.00002 0.00000 -0.00141 -0.00137 2.09404 A12 2.11459 -0.00003 0.00000 0.00151 0.00153 2.11612 A13 1.77550 0.00000 0.00000 -0.00283 -0.00262 1.77289 A14 1.55715 0.00001 0.00000 -0.00709 -0.00708 1.55007 A15 2.00197 0.00002 0.00000 0.00169 0.00166 2.00362 A16 2.11282 0.00007 0.00000 0.00396 0.00391 2.11672 A17 2.06762 -0.00002 0.00000 -0.00233 -0.00233 2.06530 A18 2.08935 -0.00006 0.00000 -0.00240 -0.00238 2.08697 A19 1.58130 -0.00005 0.00000 -0.01128 -0.01102 1.57029 A20 1.57281 -0.00002 0.00000 0.01333 0.01362 1.58643 A21 1.92110 0.00010 0.00000 -0.00057 -0.00126 1.91984 A22 2.01319 -0.00001 0.00000 -0.00216 -0.00214 2.01105 A23 2.09275 -0.00001 0.00000 0.00150 0.00153 2.09428 A24 2.09623 0.00001 0.00000 -0.00011 -0.00009 2.09614 A25 1.91487 -0.00001 0.00000 0.00440 0.00371 1.91858 A26 1.56909 -0.00001 0.00000 0.00483 0.00513 1.57422 A27 1.59953 -0.00001 0.00000 -0.01476 -0.01448 1.58505 A28 2.09576 -0.00001 0.00000 -0.00238 -0.00236 2.09340 A29 2.09112 0.00004 0.00000 0.00520 0.00526 2.09638 A30 2.01194 -0.00002 0.00000 -0.00071 -0.00073 2.01120 D1 -1.03566 0.00000 0.00000 -0.01026 -0.01004 -1.04570 D2 -2.94563 0.00000 0.00000 -0.00827 -0.00813 -2.95377 D3 0.61014 -0.00005 0.00000 -0.01180 -0.01175 0.59839 D4 1.92713 0.00001 0.00000 -0.00904 -0.00892 1.91821 D5 0.01715 0.00000 0.00000 -0.00705 -0.00701 0.01014 D6 -2.71026 -0.00005 0.00000 -0.01058 -0.01063 -2.72089 D7 0.00873 -0.00001 0.00000 -0.00581 -0.00580 0.00293 D8 2.97464 -0.00006 0.00000 -0.01107 -0.01117 2.96348 D9 -2.95622 -0.00002 0.00000 -0.00708 -0.00697 -2.96319 D10 0.00969 -0.00007 0.00000 -0.01234 -0.01233 -0.00264 D11 2.99050 0.00007 0.00000 0.05007 0.05009 3.04059 D12 -1.27944 0.00006 0.00000 0.04800 0.04795 -1.23149 D13 0.85558 0.00008 0.00000 0.05353 0.05350 0.90908 D14 -1.13826 0.00008 0.00000 0.05017 0.05021 -1.08805 D15 0.87498 0.00007 0.00000 0.04810 0.04807 0.92305 D16 3.01000 0.00009 0.00000 0.05363 0.05362 3.06363 D17 0.86849 0.00009 0.00000 0.05216 0.05220 0.92070 D18 2.88174 0.00008 0.00000 0.05009 0.05006 2.93180 D19 -1.26643 0.00010 0.00000 0.05561 0.05561 -1.21081 D20 1.05004 -0.00004 0.00000 -0.01060 -0.01082 1.03922 D21 -1.91372 0.00000 0.00000 -0.00529 -0.00540 -1.91912 D22 2.95756 -0.00006 0.00000 -0.01108 -0.01123 2.94633 D23 -0.00619 -0.00002 0.00000 -0.00578 -0.00582 -0.01201 D24 -0.60139 -0.00001 0.00000 -0.00572 -0.00576 -0.60716 D25 2.71804 0.00003 0.00000 -0.00041 -0.00035 2.71769 D26 -0.95395 0.00009 0.00000 0.05492 0.05493 -0.89902 D27 -3.08544 0.00010 0.00000 0.05449 0.05447 -3.03097 D28 1.18567 0.00012 0.00000 0.05522 0.05524 1.24090 D29 -3.10863 0.00008 0.00000 0.05552 0.05553 -3.05309 D30 1.04307 0.00009 0.00000 0.05509 0.05507 1.09814 D31 -0.96901 0.00011 0.00000 0.05582 0.05584 -0.91317 D32 1.16584 0.00005 0.00000 0.05561 0.05560 1.22144 D33 -0.96565 0.00007 0.00000 0.05517 0.05513 -0.91052 D34 -2.97773 0.00009 0.00000 0.05590 0.05590 -2.92182 D35 0.05692 -0.00008 0.00000 -0.06174 -0.06177 -0.00485 D36 1.83462 -0.00010 0.00000 -0.05391 -0.05402 1.78061 D37 -1.75676 -0.00008 0.00000 -0.04877 -0.04870 -1.80546 D38 -1.73882 -0.00007 0.00000 -0.04790 -0.04783 -1.78665 D39 0.03889 -0.00009 0.00000 -0.04008 -0.04008 -0.00119 D40 2.73069 -0.00007 0.00000 -0.03494 -0.03477 2.69593 D41 1.84370 -0.00003 0.00000 -0.04538 -0.04548 1.79823 D42 -2.66177 -0.00005 0.00000 -0.03756 -0.03773 -2.69950 D43 0.03003 -0.00003 0.00000 -0.03242 -0.03242 -0.00238 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.102103 0.001800 NO RMS Displacement 0.028968 0.001200 NO Predicted change in Energy=-6.443797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536867 0.805674 -0.228464 2 6 0 -1.184182 0.771211 0.048585 3 6 0 -2.664193 3.172186 0.270169 4 6 0 -3.267647 1.991815 -0.117130 5 1 0 -3.019255 -0.064693 -0.701585 6 1 0 -4.297222 2.010539 -0.509449 7 6 0 -0.505321 2.172405 -1.387126 8 1 0 0.510371 2.107751 -0.969141 9 1 0 -0.722096 1.467694 -2.202748 10 6 0 -1.224066 3.347588 -1.277228 11 1 0 -0.780071 4.217615 -0.770550 12 1 0 -2.013033 3.581998 -2.006421 13 1 0 -3.206709 4.123134 0.175405 14 1 0 -0.592528 -0.117402 -0.211377 15 1 0 -1.843437 3.179976 1.003643 16 1 0 -0.746775 1.403061 0.836500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381195 0.000000 3 C 2.421823 2.829172 0.000000 4 C 1.397629 2.420364 1.381099 0.000000 5 H 1.101854 2.151507 3.398201 2.152328 0.000000 6 H 2.151628 3.396815 2.150352 1.101948 2.444730 7 C 2.708806 2.117891 2.899469 3.045645 3.434304 8 H 3.395536 2.386130 3.570262 3.874634 4.153235 9 H 2.762148 2.401481 3.576640 3.332318 3.143031 10 C 3.047078 2.897774 2.121125 2.712964 3.898427 11 H 3.875762 3.565387 2.392892 3.401350 4.832894 12 H 3.338190 3.579185 2.403085 2.769867 4.001680 13 H 3.408422 3.916898 1.098911 2.152164 4.282774 14 H 2.152398 1.098758 3.917279 3.407924 2.476306 15 H 2.763376 2.673743 1.100766 2.167080 3.849446 16 H 2.166899 1.100623 2.669649 2.758775 3.111941 6 7 8 9 10 6 H 0.000000 7 C 3.895515 0.000000 8 H 4.830499 1.100237 0.000000 9 H 3.992928 1.099476 1.857534 0.000000 10 C 3.438237 1.381929 2.154156 2.154661 0.000000 11 H 4.160494 2.153726 2.481170 3.101067 1.100363 12 H 3.150862 2.154919 3.101116 2.485024 1.099609 13 H 2.474127 3.680264 4.380461 4.345144 2.577302 14 H 4.282726 2.575501 2.596516 2.548504 3.679815 15 H 3.110964 2.919166 3.252992 3.803979 2.369406 16 H 3.845294 2.365312 2.310269 3.040035 2.911501 11 12 13 14 15 11 H 0.000000 12 H 1.857843 0.000000 13 H 2.606210 2.545202 0.000000 14 H 4.374953 4.350354 4.996568 0.000000 15 H 2.314131 3.041524 1.853115 3.730114 0.000000 16 H 3.241208 3.799128 3.726543 1.853010 2.094763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252648 0.702234 0.286473 2 6 0 -0.380159 1.414311 -0.513157 3 6 0 -0.387896 -1.414849 -0.510640 4 6 0 -1.257005 -0.695388 0.285889 5 1 0 -1.839119 1.227868 1.057084 6 1 0 -1.845143 -1.216854 1.058195 7 6 0 1.455919 0.688422 0.253242 8 1 0 1.999525 1.239708 -0.528485 9 1 0 1.300968 1.238217 1.192691 10 6 0 1.455732 -0.693505 0.250850 11 1 0 1.998592 -1.241456 -0.533912 12 1 0 1.302871 -1.246804 1.188738 13 1 0 -0.278155 -2.498426 -0.364276 14 1 0 -0.266328 2.498120 -0.372908 15 1 0 -0.092491 -1.051240 -1.506738 16 1 0 -0.084382 1.043507 -1.506329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769696 3.8601130 2.4544583 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2138437892 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001134 -0.000200 0.007927 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111659596765 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000290367 -0.000161106 0.000254162 2 6 0.000067290 -0.000352526 0.000271253 3 6 0.000020908 0.000223413 0.000449853 4 6 -0.000524736 -0.000048180 -0.000621115 5 1 -0.000006050 0.000027707 0.000005130 6 1 -0.000063749 -0.000062562 0.000041582 7 6 0.000654336 -0.000203842 -0.000405607 8 1 0.000142677 0.000072449 -0.000047956 9 1 -0.000102879 -0.000030371 -0.000124031 10 6 0.000021948 0.000701819 -0.000195695 11 1 -0.000116997 -0.000018865 0.000042503 12 1 -0.000064619 -0.000123853 0.000051137 13 1 0.000035878 0.000020477 0.000112399 14 1 0.000104092 -0.000048330 0.000018344 15 1 0.000040008 0.000083118 -0.000069841 16 1 0.000082260 -0.000079349 0.000217882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701819 RMS 0.000235587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704730 RMS 0.000152689 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 23 24 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09781 0.00172 0.01007 0.01121 0.01306 Eigenvalues --- 0.01785 0.01808 0.02128 0.02737 0.03053 Eigenvalues --- 0.03364 0.03502 0.03946 0.04187 0.04698 Eigenvalues --- 0.04963 0.05156 0.05274 0.06193 0.06759 Eigenvalues --- 0.06912 0.07634 0.07717 0.10027 0.11607 Eigenvalues --- 0.12316 0.12996 0.13332 0.38583 0.38687 Eigenvalues --- 0.38722 0.38762 0.40128 0.40474 0.40732 Eigenvalues --- 0.41420 0.41825 0.42220 0.50738 0.58873 Eigenvalues --- 0.59221 0.79118 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D42 D24 1 0.61607 0.57494 0.17079 -0.16222 0.15809 D6 D25 D3 R1 R14 1 -0.15329 0.14826 -0.13148 -0.11794 -0.11560 RFO step: Lambda0=1.861389351D-06 Lambda=-1.25242073D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274286 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61008 0.00051 0.00000 0.00159 0.00159 2.61167 R2 2.64114 0.00028 0.00000 -0.00031 -0.00031 2.64082 R3 2.08220 -0.00002 0.00000 -0.00002 -0.00002 2.08218 R4 4.00223 0.00069 0.00000 0.00196 0.00196 4.00420 R5 2.07635 0.00009 0.00000 0.00028 0.00028 2.07663 R6 2.07988 0.00014 0.00000 0.00031 0.00031 2.08019 R7 2.60990 0.00053 0.00000 0.00167 0.00167 2.61157 R8 4.00834 0.00031 0.00000 -0.00347 -0.00347 4.00488 R9 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R10 2.08015 -0.00002 0.00000 -0.00003 -0.00003 2.08011 R11 2.08238 0.00004 0.00000 -0.00022 -0.00022 2.08216 R12 2.07915 0.00011 0.00000 0.00001 0.00001 2.07916 R13 2.07771 0.00013 0.00000 0.00034 0.00034 2.07804 R14 2.61147 0.00070 0.00000 0.00214 0.00214 2.61361 R15 2.07939 -0.00004 0.00000 -0.00031 -0.00031 2.07907 R16 2.07796 -0.00001 0.00000 0.00000 0.00000 2.07796 A1 2.11446 0.00016 0.00000 0.00074 0.00074 2.11520 A2 2.08884 -0.00006 0.00000 -0.00076 -0.00076 2.08808 A3 2.06653 -0.00011 0.00000 -0.00021 -0.00021 2.06632 A4 1.73294 -0.00003 0.00000 0.00119 0.00119 1.73413 A5 2.09449 0.00004 0.00000 -0.00016 -0.00016 2.09433 A6 2.11588 0.00000 0.00000 0.00018 0.00017 2.11605 A7 1.77427 0.00000 0.00000 -0.00053 -0.00053 1.77375 A8 1.54889 0.00011 0.00000 0.00258 0.00258 1.55147 A9 2.00387 -0.00007 0.00000 -0.00130 -0.00130 2.00257 A10 1.73428 0.00002 0.00000 -0.00041 -0.00041 1.73387 A11 2.09404 -0.00002 0.00000 0.00020 0.00020 2.09424 A12 2.11612 0.00009 0.00000 0.00025 0.00025 2.11638 A13 1.77289 0.00002 0.00000 0.00092 0.00093 1.77381 A14 1.55007 -0.00005 0.00000 0.00083 0.00084 1.55091 A15 2.00362 -0.00005 0.00000 -0.00098 -0.00098 2.00264 A16 2.11672 -0.00013 0.00000 -0.00185 -0.00185 2.11487 A17 2.06530 0.00003 0.00000 0.00117 0.00117 2.06646 A18 2.08697 0.00012 0.00000 0.00137 0.00137 2.08834 A19 1.57029 0.00012 0.00000 0.00419 0.00419 1.57448 A20 1.58643 0.00011 0.00000 -0.00033 -0.00033 1.58610 A21 1.91984 -0.00018 0.00000 -0.00116 -0.00116 1.91867 A22 2.01105 0.00003 0.00000 0.00103 0.00103 2.01208 A23 2.09428 0.00002 0.00000 -0.00025 -0.00025 2.09403 A24 2.09614 -0.00006 0.00000 -0.00176 -0.00176 2.09438 A25 1.91858 0.00014 0.00000 0.00045 0.00044 1.91902 A26 1.57422 -0.00008 0.00000 -0.00088 -0.00087 1.57334 A27 1.58505 -0.00012 0.00000 0.00062 0.00062 1.58568 A28 2.09340 0.00004 0.00000 0.00073 0.00073 2.09413 A29 2.09638 -0.00003 0.00000 -0.00163 -0.00163 2.09475 A30 2.01120 0.00002 0.00000 0.00088 0.00088 2.01209 D1 -1.04570 0.00002 0.00000 0.00289 0.00289 -1.04281 D2 -2.95377 0.00002 0.00000 0.00279 0.00280 -2.95097 D3 0.59839 0.00013 0.00000 0.00673 0.00673 0.60513 D4 1.91821 -0.00002 0.00000 0.00137 0.00137 1.91958 D5 0.01014 -0.00002 0.00000 0.00128 0.00128 0.01142 D6 -2.72089 0.00009 0.00000 0.00521 0.00521 -2.71567 D7 0.00293 -0.00006 0.00000 -0.00339 -0.00339 -0.00046 D8 2.96348 0.00003 0.00000 0.00113 0.00113 2.96461 D9 -2.96319 -0.00003 0.00000 -0.00184 -0.00184 -2.96503 D10 -0.00264 0.00007 0.00000 0.00269 0.00269 0.00005 D11 3.04059 -0.00002 0.00000 -0.00313 -0.00313 3.03746 D12 -1.23149 0.00002 0.00000 -0.00203 -0.00203 -1.23353 D13 0.90908 -0.00004 0.00000 -0.00440 -0.00440 0.90469 D14 -1.08805 0.00001 0.00000 -0.00306 -0.00306 -1.09111 D15 0.92305 0.00005 0.00000 -0.00196 -0.00196 0.92109 D16 3.06363 -0.00001 0.00000 -0.00433 -0.00433 3.05930 D17 0.92070 -0.00003 0.00000 -0.00386 -0.00387 0.91683 D18 2.93180 0.00000 0.00000 -0.00276 -0.00276 2.92903 D19 -1.21081 -0.00006 0.00000 -0.00513 -0.00513 -1.21594 D20 1.03922 0.00006 0.00000 0.00383 0.00383 1.04305 D21 -1.91912 -0.00003 0.00000 -0.00072 -0.00072 -1.91984 D22 2.94633 0.00009 0.00000 0.00476 0.00476 2.95109 D23 -0.01201 0.00000 0.00000 0.00020 0.00020 -0.01181 D24 -0.60716 0.00010 0.00000 0.00304 0.00304 -0.60412 D25 2.71769 0.00001 0.00000 -0.00151 -0.00151 2.71617 D26 -0.89902 -0.00003 0.00000 -0.00561 -0.00561 -0.90463 D27 -3.03097 -0.00007 0.00000 -0.00613 -0.00613 -3.03711 D28 1.24090 -0.00009 0.00000 -0.00701 -0.00701 1.23390 D29 -3.05309 -0.00002 0.00000 -0.00599 -0.00599 -3.05908 D30 1.09814 -0.00006 0.00000 -0.00651 -0.00651 1.09163 D31 -0.91317 -0.00007 0.00000 -0.00739 -0.00739 -0.92056 D32 1.22144 0.00004 0.00000 -0.00523 -0.00523 1.21621 D33 -0.91052 0.00001 0.00000 -0.00575 -0.00575 -0.91627 D34 -2.92182 -0.00001 0.00000 -0.00663 -0.00663 -2.92845 D35 -0.00485 -0.00003 0.00000 0.00469 0.00469 -0.00016 D36 1.78061 -0.00002 0.00000 0.00425 0.00425 1.78486 D37 -1.80546 0.00005 0.00000 0.00443 0.00443 -1.80103 D38 -1.78665 -0.00007 0.00000 0.00032 0.00032 -1.78633 D39 -0.00119 -0.00007 0.00000 -0.00012 -0.00012 -0.00131 D40 2.69593 0.00000 0.00000 0.00006 0.00006 2.69599 D41 1.79823 -0.00005 0.00000 0.00258 0.00258 1.80081 D42 -2.69950 -0.00004 0.00000 0.00214 0.00214 -2.69736 D43 -0.00238 0.00003 0.00000 0.00232 0.00232 -0.00006 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.009711 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-5.331189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538354 0.806174 -0.228174 2 6 0 -1.184757 0.770673 0.048493 3 6 0 -2.662583 3.172315 0.269887 4 6 0 -3.268496 1.992720 -0.119079 5 1 0 -3.020932 -0.064381 -0.700731 6 1 0 -4.298566 2.011988 -0.509749 7 6 0 -0.502955 2.173151 -1.386104 8 1 0 0.513194 2.112311 -0.968641 9 1 0 -0.718368 1.468407 -2.202297 10 6 0 -1.225425 3.347529 -1.277778 11 1 0 -0.784227 4.219958 -0.773151 12 1 0 -2.015252 3.576859 -2.007655 13 1 0 -3.203996 4.124161 0.178284 14 1 0 -0.593789 -0.118268 -0.212533 15 1 0 -1.841511 3.178014 1.003000 16 1 0 -0.747014 1.398940 0.839313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382038 0.000000 3 C 2.421182 2.828581 0.000000 4 C 1.397462 2.421456 1.381981 0.000000 5 H 1.101843 2.151788 3.398046 2.152039 0.000000 6 H 2.152119 3.398279 2.151891 1.101834 2.445430 7 C 2.711508 2.118931 2.899073 3.047314 3.437513 8 H 3.400916 2.391148 3.569750 3.877787 4.159304 9 H 2.765512 2.402166 3.577005 3.334344 3.147370 10 C 3.046955 2.898420 2.119290 2.711500 3.898456 11 H 3.876581 3.568346 2.390335 3.399999 4.833597 12 H 3.334199 3.576611 2.402059 2.765291 3.997258 13 H 3.408420 3.916639 1.098877 2.153051 4.283698 14 H 2.153177 1.098905 3.916704 3.408675 2.476342 15 H 2.761704 2.671648 1.100748 2.168011 3.847969 16 H 2.167901 1.100788 2.671798 2.762057 3.111872 6 7 8 9 10 6 H 0.000000 7 C 3.898799 0.000000 8 H 4.834633 1.100243 0.000000 9 H 3.997250 1.099654 1.858295 0.000000 10 C 3.437693 1.383062 2.155023 2.154748 0.000000 11 H 4.158737 2.155051 2.482679 3.101263 1.100198 12 H 3.147390 2.154939 3.101207 2.483015 1.099609 13 H 2.476439 3.680947 4.379552 4.347245 2.576436 14 H 4.283888 2.576067 2.602420 2.547983 3.680416 15 H 3.112097 2.917070 3.250804 3.802385 2.368596 16 H 3.848287 2.368849 2.316403 3.042538 2.916839 11 12 13 14 15 11 H 0.000000 12 H 1.858224 0.000000 13 H 2.601862 2.547740 0.000000 14 H 4.378443 4.347066 4.996411 0.000000 15 H 2.314781 3.041925 1.852489 3.728245 0.000000 16 H 3.249549 3.802234 3.728344 1.852506 2.095190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253711 0.701373 0.286417 2 6 0 -0.380301 1.415042 -0.512245 3 6 0 -0.386816 -1.413531 -0.512205 4 6 0 -1.256814 -0.696086 0.286699 5 1 0 -1.840877 1.226751 1.056658 6 1 0 -1.846293 -1.218673 1.057059 7 6 0 1.457551 0.688528 0.252179 8 1 0 2.004159 1.237141 -0.529344 9 1 0 1.303567 1.238608 1.191827 10 6 0 1.454464 -0.694530 0.252069 11 1 0 1.997540 -1.245529 -0.530175 12 1 0 1.298124 -1.244401 1.191398 13 1 0 -0.277576 -2.497659 -0.369851 14 1 0 -0.266431 2.498740 -0.370028 15 1 0 -0.091480 -1.047466 -1.507403 16 1 0 -0.086971 1.047719 -1.507618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763301 3.8580552 2.4539069 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1966491977 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 0.000114 0.000051 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111654748337 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000052578 0.000039524 -0.000009136 2 6 -0.000062583 0.000083510 -0.000064100 3 6 0.000009265 -0.000035602 -0.000120003 4 6 0.000128738 -0.000029107 0.000070517 5 1 0.000004975 0.000000699 -0.000002161 6 1 0.000010743 0.000008405 -0.000001920 7 6 -0.000091047 0.000012268 0.000050987 8 1 -0.000025555 -0.000017373 0.000005275 9 1 0.000013205 0.000007995 0.000005323 10 6 -0.000028781 -0.000071756 0.000101253 11 1 0.000031843 0.000025458 -0.000035815 12 1 0.000008207 -0.000008928 -0.000019352 13 1 -0.000007392 0.000006562 0.000010654 14 1 -0.000017357 0.000004299 0.000005352 15 1 -0.000014913 -0.000027821 0.000019562 16 1 -0.000011924 0.000001865 -0.000016436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128738 RMS 0.000043807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127568 RMS 0.000027690 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 23 24 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09868 0.00057 0.01090 0.01114 0.01321 Eigenvalues --- 0.01802 0.01870 0.02107 0.02747 0.03068 Eigenvalues --- 0.03390 0.03509 0.03970 0.04170 0.04709 Eigenvalues --- 0.04970 0.05160 0.05276 0.06255 0.06751 Eigenvalues --- 0.06916 0.07672 0.07856 0.10120 0.11648 Eigenvalues --- 0.12326 0.13091 0.13432 0.38584 0.38691 Eigenvalues --- 0.38722 0.38763 0.40128 0.40471 0.40729 Eigenvalues --- 0.41419 0.41829 0.42230 0.50765 0.58893 Eigenvalues --- 0.59233 0.79156 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D6 D42 1 0.60824 0.58031 0.17188 -0.16807 -0.15947 D3 D24 D25 R1 R14 1 -0.15110 0.14596 0.13405 -0.12008 -0.11741 RFO step: Lambda0=7.116504172D-08 Lambda=-4.53036235D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164015 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 -0.00013 0.00000 -0.00054 -0.00054 2.61113 R2 2.64082 -0.00009 0.00000 0.00000 0.00000 2.64082 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 4.00420 -0.00010 0.00000 0.00103 0.00103 4.00523 R5 2.07663 -0.00001 0.00000 -0.00003 -0.00003 2.07660 R6 2.08019 -0.00002 0.00000 -0.00005 -0.00005 2.08014 R7 2.61157 -0.00009 0.00000 -0.00034 -0.00034 2.61123 R8 4.00488 -0.00006 0.00000 -0.00025 -0.00025 4.00463 R9 2.07658 0.00001 0.00000 0.00003 0.00003 2.07660 R10 2.08011 0.00000 0.00000 0.00006 0.00006 2.08017 R11 2.08216 -0.00001 0.00000 0.00002 0.00002 2.08218 R12 2.07916 -0.00002 0.00000 -0.00007 -0.00007 2.07909 R13 2.07804 -0.00001 0.00000 -0.00004 -0.00004 2.07801 R14 2.61361 -0.00009 0.00000 -0.00036 -0.00036 2.61324 R15 2.07907 0.00002 0.00000 0.00006 0.00006 2.07914 R16 2.07796 0.00001 0.00000 0.00009 0.00009 2.07805 A1 2.11520 -0.00002 0.00000 -0.00025 -0.00025 2.11495 A2 2.08808 0.00001 0.00000 0.00019 0.00019 2.08827 A3 2.06632 0.00002 0.00000 0.00005 0.00005 2.06637 A4 1.73413 0.00000 0.00000 -0.00004 -0.00004 1.73409 A5 2.09433 -0.00001 0.00000 -0.00004 -0.00004 2.09428 A6 2.11605 0.00001 0.00000 0.00022 0.00022 2.11627 A7 1.77375 0.00000 0.00000 0.00021 0.00021 1.77395 A8 1.55147 0.00000 0.00000 -0.00067 -0.00067 1.55080 A9 2.00257 0.00001 0.00000 0.00003 0.00003 2.00260 A10 1.73387 -0.00001 0.00000 -0.00041 -0.00041 1.73345 A11 2.09424 0.00001 0.00000 0.00037 0.00037 2.09461 A12 2.11638 -0.00002 0.00000 -0.00052 -0.00052 2.11585 A13 1.77381 0.00000 0.00000 0.00025 0.00026 1.77407 A14 1.55091 0.00002 0.00000 0.00043 0.00043 1.55134 A15 2.00264 0.00001 0.00000 0.00004 0.00004 2.00268 A16 2.11487 0.00003 0.00000 0.00027 0.00027 2.11514 A17 2.06646 -0.00001 0.00000 -0.00011 -0.00011 2.06635 A18 2.08834 -0.00002 0.00000 -0.00021 -0.00021 2.08813 A19 1.57448 -0.00002 0.00000 -0.00056 -0.00056 1.57393 A20 1.58610 -0.00001 0.00000 -0.00089 -0.00089 1.58521 A21 1.91867 0.00002 0.00000 0.00051 0.00051 1.91918 A22 2.01208 0.00000 0.00000 -0.00020 -0.00020 2.01188 A23 2.09403 0.00000 0.00000 0.00018 0.00018 2.09421 A24 2.09438 0.00001 0.00000 0.00038 0.00038 2.09475 A25 1.91902 -0.00003 0.00000 -0.00059 -0.00059 1.91843 A26 1.57334 0.00003 0.00000 0.00055 0.00055 1.57389 A27 1.58568 0.00003 0.00000 0.00074 0.00074 1.58642 A28 2.09413 0.00000 0.00000 0.00030 0.00030 2.09443 A29 2.09475 -0.00001 0.00000 -0.00051 -0.00051 2.09424 A30 2.01209 0.00000 0.00000 -0.00007 -0.00007 2.01202 D1 -1.04281 -0.00001 0.00000 0.00006 0.00006 -1.04275 D2 -2.95097 -0.00001 0.00000 -0.00015 -0.00015 -2.95112 D3 0.60513 -0.00001 0.00000 -0.00072 -0.00072 0.60441 D4 1.91958 0.00000 0.00000 0.00001 0.00001 1.91959 D5 0.01142 0.00000 0.00000 -0.00020 -0.00020 0.01122 D6 -2.71567 0.00000 0.00000 -0.00077 -0.00077 -2.71644 D7 -0.00046 0.00001 0.00000 0.00084 0.00084 0.00038 D8 2.96461 0.00000 0.00000 0.00051 0.00051 2.96512 D9 -2.96503 0.00000 0.00000 0.00088 0.00088 -2.96415 D10 0.00005 0.00000 0.00000 0.00055 0.00055 0.00059 D11 3.03746 0.00001 0.00000 -0.00228 -0.00228 3.03518 D12 -1.23353 0.00001 0.00000 -0.00250 -0.00250 -1.23603 D13 0.90469 0.00001 0.00000 -0.00236 -0.00236 0.90233 D14 -1.09111 0.00000 0.00000 -0.00227 -0.00227 -1.09339 D15 0.92109 0.00000 0.00000 -0.00249 -0.00249 0.91859 D16 3.05930 0.00000 0.00000 -0.00235 -0.00235 3.05695 D17 0.91683 0.00001 0.00000 -0.00238 -0.00238 0.91445 D18 2.92903 0.00000 0.00000 -0.00260 -0.00260 2.92643 D19 -1.21594 0.00001 0.00000 -0.00245 -0.00245 -1.21839 D20 1.04305 0.00001 0.00000 0.00051 0.00051 1.04356 D21 -1.91984 0.00001 0.00000 0.00084 0.00084 -1.91900 D22 2.95109 0.00001 0.00000 0.00068 0.00068 2.95177 D23 -0.01181 0.00001 0.00000 0.00101 0.00101 -0.01080 D24 -0.60412 -0.00001 0.00000 0.00037 0.00037 -0.60375 D25 2.71617 -0.00001 0.00000 0.00070 0.00070 2.71687 D26 -0.90463 0.00002 0.00000 -0.00264 -0.00263 -0.90726 D27 -3.03711 0.00001 0.00000 -0.00306 -0.00306 -3.04017 D28 1.23390 0.00001 0.00000 -0.00301 -0.00301 1.23088 D29 -3.05908 0.00001 0.00000 -0.00297 -0.00297 -3.06205 D30 1.09163 0.00000 0.00000 -0.00339 -0.00339 1.08823 D31 -0.92056 0.00000 0.00000 -0.00334 -0.00334 -0.92390 D32 1.21621 0.00000 0.00000 -0.00312 -0.00312 1.21309 D33 -0.91627 -0.00001 0.00000 -0.00354 -0.00354 -0.91981 D34 -2.92845 -0.00001 0.00000 -0.00350 -0.00350 -2.93195 D35 -0.00016 0.00000 0.00000 0.00311 0.00311 0.00295 D36 1.78486 0.00002 0.00000 0.00356 0.00356 1.78842 D37 -1.80103 0.00000 0.00000 0.00284 0.00284 -1.79819 D38 -1.78633 0.00001 0.00000 0.00338 0.00338 -1.78295 D39 -0.00131 0.00002 0.00000 0.00382 0.00382 0.00252 D40 2.69599 0.00000 0.00000 0.00310 0.00310 2.69909 D41 1.80081 0.00000 0.00000 0.00253 0.00253 1.80333 D42 -2.69736 0.00002 0.00000 0.00297 0.00297 -2.69439 D43 -0.00006 0.00000 0.00000 0.00225 0.00225 0.00219 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006119 0.001800 NO RMS Displacement 0.001640 0.001200 NO Predicted change in Energy=-1.908964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538562 0.806215 -0.228642 2 6 0 -1.185334 0.770048 0.048305 3 6 0 -2.661759 3.172240 0.270391 4 6 0 -3.268052 1.993085 -0.118689 5 1 0 -3.021476 -0.063679 -0.702077 6 1 0 -4.298193 2.013015 -0.509166 7 6 0 -0.502602 2.173925 -1.385287 8 1 0 0.512662 2.113900 -0.965652 9 1 0 -0.715792 1.468281 -2.201261 10 6 0 -1.226318 3.347466 -1.278686 11 1 0 -0.785943 4.221697 -0.776389 12 1 0 -2.016657 3.574132 -2.008911 13 1 0 -3.202904 4.124382 0.180123 14 1 0 -0.594666 -0.118941 -0.213165 15 1 0 -1.840146 3.176868 1.002953 16 1 0 -0.747288 1.397918 0.839237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381750 0.000000 3 C 2.421215 2.828371 0.000000 4 C 1.397464 2.421038 1.381803 0.000000 5 H 1.101845 2.151648 3.397979 2.152073 0.000000 6 H 2.152059 3.397886 2.151610 1.101843 2.445378 7 C 2.711751 2.119477 2.898252 3.047079 3.437786 8 H 3.400469 2.391075 3.567189 3.876305 4.159501 9 H 2.766234 2.401781 3.577615 3.335650 3.148116 10 C 3.046724 2.899253 2.119159 2.710833 3.897560 11 H 3.877785 3.571206 2.390773 3.400021 4.834002 12 H 3.332132 3.575769 2.402684 2.763808 3.993888 13 H 3.408617 3.916571 1.098891 2.153128 4.283812 14 H 2.152879 1.098889 3.916450 3.408310 2.476186 15 H 2.761269 2.670751 1.100780 2.167565 3.847572 16 H 2.167750 1.100762 2.671517 2.761539 3.111887 6 7 8 9 10 6 H 0.000000 7 C 3.898717 0.000000 8 H 4.833517 1.100208 0.000000 9 H 3.999190 1.099635 1.858131 0.000000 10 C 3.436471 1.382869 2.154930 2.154789 0.000000 11 H 4.157594 2.155089 2.482942 3.101045 1.100233 12 H 3.145112 2.154495 3.101309 2.482711 1.099655 13 H 2.476419 3.680547 4.377245 4.348746 2.576551 14 H 4.283569 2.576739 2.603458 2.546856 3.681073 15 H 3.111760 2.915238 3.246693 3.801372 2.368916 16 H 3.847786 2.368663 2.314677 3.041475 2.918184 11 12 13 14 15 11 H 0.000000 12 H 1.858254 0.000000 13 H 2.601170 2.549868 0.000000 14 H 4.381204 4.345751 4.996337 0.000000 15 H 2.317125 3.043074 1.852551 3.727268 0.000000 16 H 3.253531 3.802518 3.728014 1.852487 2.094231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256132 0.696797 0.287076 2 6 0 -0.386138 1.413930 -0.511713 3 6 0 -0.381444 -1.414436 -0.512861 4 6 0 -1.253928 -0.700665 0.286315 5 1 0 -1.844619 1.219417 1.058187 6 1 0 -1.841224 -1.225958 1.056516 7 6 0 1.455376 0.693291 0.250972 8 1 0 1.998696 1.242515 -0.532363 9 1 0 1.300648 1.244756 1.189664 10 6 0 1.456680 -0.689576 0.253110 11 1 0 2.002945 -1.240418 -0.527069 12 1 0 1.300882 -1.237952 1.193457 13 1 0 -0.268516 -2.498374 -0.371839 14 1 0 -0.276207 2.497956 -0.369019 15 1 0 -0.087452 -1.046109 -1.507658 16 1 0 -0.091639 1.048118 -1.507268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766425 3.8583189 2.4542246 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2008203230 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000039 -0.000060 -0.001800 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111654868973 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000047977 -0.000002026 -0.000033462 2 6 0.000093914 -0.000058416 0.000045241 3 6 0.000024334 0.000027186 0.000046234 4 6 -0.000107877 0.000010591 -0.000014814 5 1 -0.000003969 -0.000000941 0.000005848 6 1 -0.000003914 -0.000004315 -0.000006604 7 6 0.000050324 -0.000007389 -0.000021125 8 1 0.000018110 0.000009020 -0.000012394 9 1 -0.000025669 -0.000002525 0.000010928 10 6 -0.000000893 0.000006689 -0.000034528 11 1 -0.000022013 -0.000026292 0.000026466 12 1 0.000004141 0.000024516 0.000008741 13 1 0.000001995 -0.000013327 -0.000013094 14 1 0.000013922 0.000001937 -0.000000781 15 1 0.000007202 0.000030088 -0.000006416 16 1 -0.000001631 0.000005205 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107877 RMS 0.000029944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112805 RMS 0.000019046 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 23 24 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09825 0.00107 0.01097 0.01123 0.01322 Eigenvalues --- 0.01795 0.01901 0.02097 0.02750 0.03098 Eigenvalues --- 0.03391 0.03511 0.03993 0.04183 0.04706 Eigenvalues --- 0.04972 0.05160 0.05278 0.06281 0.06734 Eigenvalues --- 0.06920 0.07678 0.07918 0.10179 0.11672 Eigenvalues --- 0.12327 0.13116 0.13500 0.38586 0.38693 Eigenvalues --- 0.38723 0.38763 0.40130 0.40478 0.40726 Eigenvalues --- 0.41418 0.41829 0.42236 0.50796 0.58923 Eigenvalues --- 0.59284 0.79208 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D6 D42 1 0.60769 0.57875 0.17231 -0.17115 -0.15941 D3 D24 D25 R1 R14 1 -0.15435 0.14531 0.13296 -0.12069 -0.11872 RFO step: Lambda0=1.932239396D-09 Lambda=-4.88573750D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185106 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 0.00011 0.00000 0.00017 0.00017 2.61129 R2 2.64082 0.00006 0.00000 0.00000 0.00000 2.64083 R3 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 4.00523 0.00003 0.00000 -0.00046 -0.00046 4.00477 R5 2.07660 0.00001 0.00000 0.00000 0.00000 2.07660 R6 2.08014 0.00000 0.00000 0.00002 0.00002 2.08016 R7 2.61123 0.00006 0.00000 0.00009 0.00009 2.61132 R8 4.00463 0.00001 0.00000 0.00031 0.00031 4.00494 R9 2.07660 -0.00001 0.00000 0.00001 0.00001 2.07661 R10 2.08017 0.00000 0.00000 -0.00003 -0.00003 2.08015 R11 2.08218 0.00001 0.00000 0.00001 0.00001 2.08219 R12 2.07909 0.00001 0.00000 0.00003 0.00003 2.07912 R13 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 R14 2.61324 0.00004 0.00000 0.00008 0.00008 2.61332 R15 2.07914 -0.00002 0.00000 -0.00002 -0.00002 2.07912 R16 2.07805 0.00000 0.00000 -0.00003 -0.00003 2.07802 A1 2.11495 0.00002 0.00000 0.00002 0.00002 2.11497 A2 2.08827 -0.00001 0.00000 -0.00002 -0.00002 2.08825 A3 2.06637 -0.00001 0.00000 0.00001 0.00001 2.06638 A4 1.73409 -0.00002 0.00000 -0.00043 -0.00043 1.73366 A5 2.09428 0.00001 0.00000 0.00012 0.00012 2.09440 A6 2.11627 -0.00001 0.00000 -0.00015 -0.00015 2.11612 A7 1.77395 0.00000 0.00000 0.00005 0.00005 1.77400 A8 1.55080 0.00000 0.00000 0.00042 0.00042 1.55122 A9 2.00260 0.00000 0.00000 0.00002 0.00002 2.00262 A10 1.73345 0.00000 0.00000 0.00043 0.00043 1.73388 A11 2.09461 -0.00001 0.00000 -0.00021 -0.00021 2.09440 A12 2.11585 0.00002 0.00000 0.00022 0.00022 2.11607 A13 1.77407 0.00000 0.00000 -0.00017 -0.00017 1.77390 A14 1.55134 -0.00001 0.00000 -0.00029 -0.00029 1.55104 A15 2.00268 0.00000 0.00000 0.00000 0.00000 2.00268 A16 2.11514 -0.00003 0.00000 0.00001 0.00001 2.11516 A17 2.06635 0.00001 0.00000 -0.00001 -0.00001 2.06634 A18 2.08813 0.00002 0.00000 0.00001 0.00001 2.08814 A19 1.57393 0.00001 0.00000 -0.00029 -0.00029 1.57364 A20 1.58521 0.00000 0.00000 0.00090 0.00091 1.58611 A21 1.91918 -0.00001 0.00000 -0.00034 -0.00034 1.91884 A22 2.01188 0.00001 0.00000 0.00002 0.00002 2.01190 A23 2.09421 0.00000 0.00000 0.00005 0.00005 2.09426 A24 2.09475 -0.00001 0.00000 -0.00017 -0.00017 2.09458 A25 1.91843 0.00003 0.00000 0.00039 0.00039 1.91882 A26 1.57389 -0.00002 0.00000 0.00021 0.00021 1.57411 A27 1.58642 -0.00002 0.00000 -0.00080 -0.00080 1.58562 A28 2.09443 0.00000 0.00000 -0.00020 -0.00020 2.09423 A29 2.09424 0.00001 0.00000 0.00025 0.00025 2.09449 A30 2.01202 0.00000 0.00000 0.00002 0.00002 2.01205 D1 -1.04275 0.00000 0.00000 -0.00046 -0.00046 -1.04321 D2 -2.95112 0.00001 0.00000 -0.00027 -0.00027 -2.95139 D3 0.60441 -0.00001 0.00000 -0.00026 -0.00026 0.60415 D4 1.91959 0.00000 0.00000 -0.00042 -0.00042 1.91917 D5 0.01122 0.00001 0.00000 -0.00023 -0.00023 0.01098 D6 -2.71644 0.00000 0.00000 -0.00022 -0.00022 -2.71666 D7 0.00038 0.00000 0.00000 -0.00050 -0.00050 -0.00012 D8 2.96512 0.00000 0.00000 -0.00043 -0.00043 2.96468 D9 -2.96415 0.00000 0.00000 -0.00054 -0.00054 -2.96468 D10 0.00059 -0.00001 0.00000 -0.00047 -0.00047 0.00012 D11 3.03518 -0.00001 0.00000 0.00315 0.00315 3.03833 D12 -1.23603 0.00000 0.00000 0.00318 0.00318 -1.23285 D13 0.90233 -0.00001 0.00000 0.00330 0.00330 0.90563 D14 -1.09339 0.00000 0.00000 0.00314 0.00314 -1.09024 D15 0.91859 0.00001 0.00000 0.00317 0.00317 0.92176 D16 3.05695 0.00000 0.00000 0.00329 0.00329 3.06024 D17 0.91445 0.00000 0.00000 0.00326 0.00326 0.91771 D18 2.92643 0.00001 0.00000 0.00328 0.00328 2.92972 D19 -1.21839 0.00000 0.00000 0.00341 0.00341 -1.21499 D20 1.04356 -0.00001 0.00000 -0.00053 -0.00053 1.04303 D21 -1.91900 0.00000 0.00000 -0.00060 -0.00060 -1.91961 D22 2.95177 -0.00001 0.00000 -0.00053 -0.00053 2.95124 D23 -0.01080 -0.00001 0.00000 -0.00060 -0.00060 -0.01140 D24 -0.60375 0.00000 0.00000 -0.00050 -0.00050 -0.60424 D25 2.71687 0.00001 0.00000 -0.00056 -0.00056 2.71631 D26 -0.90726 -0.00001 0.00000 0.00336 0.00336 -0.90390 D27 -3.04017 -0.00001 0.00000 0.00339 0.00339 -3.03677 D28 1.23088 0.00000 0.00000 0.00337 0.00337 1.23426 D29 -3.06205 0.00000 0.00000 0.00349 0.00349 -3.05856 D30 1.08823 0.00000 0.00000 0.00352 0.00352 1.09175 D31 -0.92390 0.00001 0.00000 0.00350 0.00350 -0.92040 D32 1.21309 0.00001 0.00000 0.00356 0.00356 1.21665 D33 -0.91981 0.00001 0.00000 0.00359 0.00359 -0.91622 D34 -2.93195 0.00002 0.00000 0.00357 0.00357 -2.92838 D35 0.00295 -0.00001 0.00000 -0.00392 -0.00392 -0.00097 D36 1.78842 -0.00001 0.00000 -0.00349 -0.00349 1.78493 D37 -1.79819 -0.00001 0.00000 -0.00330 -0.00330 -1.80149 D38 -1.78295 -0.00001 0.00000 -0.00335 -0.00335 -1.78630 D39 0.00252 -0.00002 0.00000 -0.00292 -0.00292 -0.00040 D40 2.69909 -0.00001 0.00000 -0.00273 -0.00273 2.69636 D41 1.80333 -0.00001 0.00000 -0.00310 -0.00310 1.80024 D42 -2.69439 -0.00002 0.00000 -0.00267 -0.00267 -2.69705 D43 0.00219 -0.00001 0.00000 -0.00248 -0.00248 -0.00029 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006537 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-2.433021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538086 0.806023 -0.228265 2 6 0 -1.184778 0.770666 0.048831 3 6 0 -2.662613 3.172216 0.269875 4 6 0 -3.268174 1.992599 -0.119106 5 1 0 -3.020534 -0.064413 -0.701170 6 1 0 -4.298150 2.011890 -0.510061 7 6 0 -0.503420 2.173243 -1.386326 8 1 0 0.512644 2.111558 -0.968835 9 1 0 -0.719251 1.468508 -2.202400 10 6 0 -1.225313 3.347768 -1.277667 11 1 0 -0.783561 4.220162 -0.773409 12 1 0 -2.015146 3.577312 -2.007518 13 1 0 -3.204154 4.124025 0.178434 14 1 0 -0.593611 -0.118249 -0.211765 15 1 0 -1.841684 3.177773 1.003176 16 1 0 -0.747199 1.399472 0.839293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381838 0.000000 3 C 2.421265 2.828481 0.000000 4 C 1.397465 2.421129 1.381849 0.000000 5 H 1.101841 2.151711 3.398059 2.152074 0.000000 6 H 2.152057 3.397953 2.151660 1.101848 2.445375 7 C 2.711137 2.119233 2.898804 3.046693 3.436918 8 H 3.399973 2.390581 3.569545 3.876954 4.158105 9 H 2.764825 2.402445 3.576510 3.333436 3.146338 10 C 3.047144 2.898741 2.119325 2.711462 3.898480 11 H 3.877098 3.568764 2.391123 3.400507 4.833926 12 H 3.334555 3.577059 2.402049 2.765410 3.997438 13 H 3.408547 3.916592 1.098894 2.153045 4.283740 14 H 2.153028 1.098889 3.916619 3.408452 2.476362 15 H 2.761634 2.671416 1.100765 2.167724 3.847889 16 H 2.167749 1.100774 2.671267 2.761456 3.111919 6 7 8 9 10 6 H 0.000000 7 C 3.897929 0.000000 8 H 4.833647 1.100222 0.000000 9 H 3.995972 1.099641 1.858161 0.000000 10 C 3.437458 1.382912 2.155014 2.154727 0.000000 11 H 4.159105 2.155000 2.482851 3.101250 1.100223 12 H 3.147226 2.154671 3.101132 2.482817 1.099640 13 H 2.476281 3.680759 4.379593 4.346825 2.576552 14 H 4.283699 2.576560 2.601729 2.548766 3.680824 15 H 3.111815 2.917147 3.250923 3.802257 2.368767 16 H 3.847735 2.368866 2.315944 3.042605 2.916499 11 12 13 14 15 11 H 0.000000 12 H 1.858247 0.000000 13 H 2.602790 2.547748 0.000000 14 H 4.378736 4.347719 4.996406 0.000000 15 H 2.315697 3.042039 1.852543 3.727938 0.000000 16 H 3.249372 3.801974 3.727807 1.852509 2.094542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255436 0.698198 0.286582 2 6 0 -0.384411 1.413951 -0.512473 3 6 0 -0.383080 -1.414530 -0.512105 4 6 0 -1.254685 -0.699266 0.286777 5 1 0 -1.843636 1.221960 1.057132 6 1 0 -1.842432 -1.223414 1.057420 7 6 0 1.455478 0.692199 0.252397 8 1 0 1.999990 1.242977 -0.529037 9 1 0 1.299743 1.241618 1.192129 10 6 0 1.456537 -0.690713 0.251724 11 1 0 2.001584 -1.239873 -0.530477 12 1 0 1.301907 -1.241198 1.191013 13 1 0 -0.271040 -2.498402 -0.369851 14 1 0 -0.273519 2.498004 -0.370737 15 1 0 -0.089127 -1.047624 -1.507422 16 1 0 -0.089890 1.046918 -1.507585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764378 3.8583177 2.4541562 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1996078544 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000008 0.000451 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111654668582 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000013206 0.000005804 -0.000010716 2 6 0.000030606 -0.000013936 0.000006712 3 6 0.000014761 0.000006440 0.000004481 4 6 -0.000045081 0.000008081 -0.000000827 5 1 -0.000000853 -0.000000931 0.000004130 6 1 0.000001810 -0.000001528 -0.000005814 7 6 0.000027371 -0.000002413 0.000004724 8 1 0.000001140 0.000004607 0.000002204 9 1 -0.000007999 -0.000000034 0.000008014 10 6 -0.000009952 -0.000008887 -0.000006789 11 1 -0.000008969 -0.000006245 0.000000168 12 1 -0.000000787 0.000004835 0.000004923 13 1 0.000003827 -0.000006281 0.000001443 14 1 0.000000700 0.000003124 -0.000004714 15 1 0.000003677 0.000007943 -0.000001955 16 1 0.000002955 -0.000000579 -0.000005983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045081 RMS 0.000010678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034749 RMS 0.000006321 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 23 24 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09698 0.00172 0.01060 0.01105 0.01311 Eigenvalues --- 0.01788 0.01950 0.02130 0.02786 0.03116 Eigenvalues --- 0.03383 0.03519 0.03999 0.04238 0.04705 Eigenvalues --- 0.04972 0.05163 0.05289 0.06285 0.06731 Eigenvalues --- 0.06930 0.07674 0.07935 0.10213 0.11742 Eigenvalues --- 0.12329 0.13233 0.13516 0.38592 0.38695 Eigenvalues --- 0.38725 0.38764 0.40132 0.40503 0.40743 Eigenvalues --- 0.41423 0.41830 0.42242 0.50940 0.58956 Eigenvalues --- 0.59344 0.79376 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D6 D42 1 0.60942 0.57055 0.17273 -0.17099 -0.16520 D3 D24 D25 R14 R1 1 -0.15447 0.14768 0.13823 -0.11935 -0.11766 RFO step: Lambda0=4.448883484D-10 Lambda=-5.28808606D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043379 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.00003 0.00000 0.00006 0.00006 2.61136 R2 2.64083 0.00002 0.00000 0.00003 0.00003 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 4.00477 -0.00001 0.00000 -0.00001 -0.00001 4.00476 R5 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R6 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R7 2.61132 0.00001 0.00000 0.00004 0.00004 2.61135 R8 4.00494 0.00000 0.00000 -0.00009 -0.00009 4.00485 R9 2.07661 -0.00001 0.00000 -0.00002 -0.00002 2.07659 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R12 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61332 0.00001 0.00000 0.00001 0.00001 2.61333 R15 2.07912 -0.00001 0.00000 -0.00001 -0.00001 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.11497 0.00001 0.00000 0.00009 0.00009 2.11506 A2 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A3 2.06638 0.00000 0.00000 -0.00002 -0.00002 2.06635 A4 1.73366 0.00000 0.00000 0.00014 0.00014 1.73380 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.11612 0.00000 0.00000 0.00001 0.00001 2.11613 A7 1.77400 0.00000 0.00000 -0.00009 -0.00009 1.77391 A8 1.55122 0.00000 0.00000 -0.00015 -0.00015 1.55107 A9 2.00262 0.00000 0.00000 0.00003 0.00003 2.00265 A10 1.73388 0.00000 0.00000 -0.00010 -0.00010 1.73378 A11 2.09440 -0.00001 0.00000 -0.00003 -0.00003 2.09437 A12 2.11607 0.00001 0.00000 0.00011 0.00011 2.11618 A13 1.77390 0.00000 0.00000 0.00001 0.00001 1.77390 A14 1.55104 -0.00001 0.00000 0.00004 0.00004 1.55109 A15 2.00268 0.00000 0.00000 -0.00006 -0.00006 2.00263 A16 2.11516 -0.00001 0.00000 -0.00013 -0.00013 2.11502 A17 2.06634 0.00000 0.00000 0.00002 0.00002 2.06635 A18 2.08814 0.00001 0.00000 0.00008 0.00008 2.08822 A19 1.57364 0.00000 0.00000 0.00027 0.00027 1.57391 A20 1.58611 0.00000 0.00000 -0.00033 -0.00033 1.58578 A21 1.91884 0.00000 0.00000 -0.00004 -0.00004 1.91880 A22 2.01190 0.00000 0.00000 0.00012 0.00012 2.01202 A23 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A24 2.09458 0.00000 0.00000 -0.00006 -0.00006 2.09452 A25 1.91882 0.00001 0.00000 0.00004 0.00004 1.91886 A26 1.57411 -0.00001 0.00000 -0.00025 -0.00025 1.57385 A27 1.58562 -0.00001 0.00000 0.00012 0.00012 1.58574 A28 2.09423 0.00000 0.00000 0.00002 0.00002 2.09426 A29 2.09449 0.00001 0.00000 0.00008 0.00008 2.09457 A30 2.01205 0.00000 0.00000 -0.00007 -0.00007 2.01197 D1 -1.04321 0.00000 0.00000 0.00003 0.00003 -1.04317 D2 -2.95139 0.00000 0.00000 0.00005 0.00005 -2.95134 D3 0.60415 0.00000 0.00000 -0.00006 -0.00006 0.60409 D4 1.91917 0.00000 0.00000 0.00013 0.00013 1.91930 D5 0.01098 0.00000 0.00000 0.00014 0.00014 0.01113 D6 -2.71666 0.00000 0.00000 0.00004 0.00004 -2.71662 D7 -0.00012 0.00000 0.00000 0.00020 0.00020 0.00007 D8 2.96468 0.00000 0.00000 -0.00002 -0.00002 2.96466 D9 -2.96468 0.00000 0.00000 0.00010 0.00010 -2.96458 D10 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D11 3.03833 0.00000 0.00000 -0.00079 -0.00079 3.03754 D12 -1.23285 0.00000 0.00000 -0.00067 -0.00067 -1.23352 D13 0.90563 -0.00001 0.00000 -0.00089 -0.00089 0.90474 D14 -1.09024 0.00000 0.00000 -0.00077 -0.00077 -1.09101 D15 0.92176 0.00000 0.00000 -0.00065 -0.00065 0.92111 D16 3.06024 0.00000 0.00000 -0.00087 -0.00087 3.05937 D17 0.91771 0.00000 0.00000 -0.00078 -0.00078 0.91694 D18 2.92972 0.00000 0.00000 -0.00066 -0.00066 2.92906 D19 -1.21499 -0.00001 0.00000 -0.00089 -0.00089 -1.21587 D20 1.04303 -0.00001 0.00000 0.00002 0.00002 1.04305 D21 -1.91961 0.00000 0.00000 0.00025 0.00025 -1.91936 D22 2.95124 0.00000 0.00000 -0.00005 -0.00005 2.95119 D23 -0.01140 0.00000 0.00000 0.00018 0.00018 -0.01122 D24 -0.60424 0.00000 0.00000 0.00001 0.00001 -0.60424 D25 2.71631 0.00000 0.00000 0.00024 0.00024 2.71654 D26 -0.90390 -0.00001 0.00000 -0.00092 -0.00092 -0.90482 D27 -3.03677 -0.00001 0.00000 -0.00084 -0.00084 -3.03762 D28 1.23426 0.00000 0.00000 -0.00077 -0.00077 1.23349 D29 -3.05856 0.00000 0.00000 -0.00085 -0.00085 -3.05941 D30 1.09175 0.00000 0.00000 -0.00078 -0.00078 1.09098 D31 -0.92040 0.00000 0.00000 -0.00070 -0.00070 -0.92110 D32 1.21665 0.00000 0.00000 -0.00080 -0.00080 1.21584 D33 -0.91622 0.00000 0.00000 -0.00073 -0.00073 -0.91695 D34 -2.92838 0.00000 0.00000 -0.00065 -0.00065 -2.92903 D35 -0.00097 0.00000 0.00000 0.00102 0.00102 0.00005 D36 1.78493 0.00000 0.00000 0.00074 0.00074 1.78567 D37 -1.80149 0.00000 0.00000 0.00080 0.00080 -1.80069 D38 -1.78630 0.00000 0.00000 0.00071 0.00071 -1.78559 D39 -0.00040 0.00000 0.00000 0.00043 0.00043 0.00003 D40 2.69636 0.00000 0.00000 0.00049 0.00049 2.69685 D41 1.80024 0.00000 0.00000 0.00055 0.00055 1.80078 D42 -2.69705 -0.00001 0.00000 0.00026 0.00026 -2.69679 D43 -0.00029 0.00000 0.00000 0.00032 0.00032 0.00003 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.621861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.179 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6479 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3946 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3312 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0003 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2447 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6429 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8784 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7418 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.344 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0005 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2419 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6367 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8681 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7454 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1896 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3925 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6417 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1627 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8776 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9416 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2733 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9922 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0105 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9404 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1897 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8493 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9908 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0054 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2817 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7713 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.1023 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6154 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9603 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6293 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.653 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0071 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8639 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8639 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0072 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0835 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6372 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8887 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4664 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.813 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.3389 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5811 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8605 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6136 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7612 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.9853 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.0934 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.6531 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.6206 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.6329 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.7898 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -173.9943 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.7177 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2427 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5528 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7352 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.7088 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.4957 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.7837 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0556 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.2688 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.218 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3475 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) -0.0231 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.4901 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1459 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5297 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) -0.0165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538086 0.806023 -0.228265 2 6 0 -1.184778 0.770666 0.048831 3 6 0 -2.662613 3.172216 0.269875 4 6 0 -3.268174 1.992599 -0.119106 5 1 0 -3.020534 -0.064413 -0.701170 6 1 0 -4.298150 2.011890 -0.510061 7 6 0 -0.503420 2.173243 -1.386326 8 1 0 0.512644 2.111558 -0.968835 9 1 0 -0.719251 1.468508 -2.202400 10 6 0 -1.225313 3.347768 -1.277667 11 1 0 -0.783561 4.220162 -0.773409 12 1 0 -2.015146 3.577312 -2.007518 13 1 0 -3.204154 4.124025 0.178434 14 1 0 -0.593611 -0.118249 -0.211765 15 1 0 -1.841684 3.177773 1.003176 16 1 0 -0.747199 1.399472 0.839293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381838 0.000000 3 C 2.421265 2.828481 0.000000 4 C 1.397465 2.421129 1.381849 0.000000 5 H 1.101841 2.151711 3.398059 2.152074 0.000000 6 H 2.152057 3.397953 2.151660 1.101848 2.445375 7 C 2.711137 2.119233 2.898804 3.046693 3.436918 8 H 3.399973 2.390581 3.569545 3.876954 4.158105 9 H 2.764825 2.402445 3.576510 3.333436 3.146338 10 C 3.047144 2.898741 2.119325 2.711462 3.898480 11 H 3.877098 3.568764 2.391123 3.400507 4.833926 12 H 3.334555 3.577059 2.402049 2.765410 3.997438 13 H 3.408547 3.916592 1.098894 2.153045 4.283740 14 H 2.153028 1.098889 3.916619 3.408452 2.476362 15 H 2.761634 2.671416 1.100765 2.167724 3.847889 16 H 2.167749 1.100774 2.671267 2.761456 3.111919 6 7 8 9 10 6 H 0.000000 7 C 3.897929 0.000000 8 H 4.833647 1.100222 0.000000 9 H 3.995972 1.099641 1.858161 0.000000 10 C 3.437458 1.382912 2.155014 2.154727 0.000000 11 H 4.159105 2.155000 2.482851 3.101250 1.100223 12 H 3.147226 2.154671 3.101132 2.482817 1.099640 13 H 2.476281 3.680759 4.379593 4.346825 2.576552 14 H 4.283699 2.576560 2.601729 2.548766 3.680824 15 H 3.111815 2.917147 3.250923 3.802257 2.368767 16 H 3.847735 2.368866 2.315944 3.042605 2.916499 11 12 13 14 15 11 H 0.000000 12 H 1.858247 0.000000 13 H 2.602790 2.547748 0.000000 14 H 4.378736 4.347719 4.996406 0.000000 15 H 2.315697 3.042039 1.852543 3.727938 0.000000 16 H 3.249372 3.801974 3.727807 1.852509 2.094542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255436 0.698198 0.286582 2 6 0 -0.384411 1.413951 -0.512473 3 6 0 -0.383080 -1.414530 -0.512105 4 6 0 -1.254685 -0.699266 0.286777 5 1 0 -1.843636 1.221960 1.057132 6 1 0 -1.842432 -1.223414 1.057420 7 6 0 1.455478 0.692199 0.252397 8 1 0 1.999990 1.242977 -0.529037 9 1 0 1.299743 1.241618 1.192129 10 6 0 1.456537 -0.690713 0.251724 11 1 0 2.001584 -1.239873 -0.530477 12 1 0 1.301907 -1.241198 1.191013 13 1 0 -0.271040 -2.498402 -0.369851 14 1 0 -0.273519 2.498004 -0.370737 15 1 0 -0.089127 -1.047624 -1.507422 16 1 0 -0.089890 1.046918 -1.507585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764378 3.8583177 2.4541562 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878532 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212117 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892006 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212157 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897608 0.000000 0.000000 0.000000 14 H 0.000000 0.897618 0.000000 0.000000 15 H 0.000000 0.000000 0.890076 0.000000 16 H 0.000000 0.000000 0.000000 0.890075 Mulliken charges: 1 1 C -0.165101 2 C -0.169129 3 C -0.169137 4 C -0.165144 5 H 0.121468 6 H 0.121449 7 C -0.212117 8 H 0.104622 9 H 0.107994 10 C -0.212157 11 H 0.104620 12 H 0.108007 13 H 0.102392 14 H 0.102382 15 H 0.109924 16 H 0.109925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043633 2 C 0.043178 3 C 0.043179 4 C -0.043695 7 C 0.000500 10 C 0.000471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0005 Z= -0.1267 Tot= 0.5605 N-N= 1.421996078544D+02 E-N=-2.403668717468D+02 KE=-2.140088574925D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RAM1|ZDO|C6H10|JCW311|13-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||opt_da_ts_AM1| |0,1|C,-2.5380858555,0.8060225136,-0.2282646939|C,-1.1847776824,0.7706 655925,0.0488313779|C,-2.6626129385,3.1722163814,0.2698752685|C,-3.268 1737656,1.9925991283,-0.1191062684|H,-3.0205338818,-0.0644129181,-0.70 11702194|H,-4.298149991,2.0118896171,-0.5100607152|C,-0.503420163,2.17 32426943,-1.3863258802|H,0.5126437309,2.1115578007,-0.9688351231|H,-0. 7192509255,1.4685079349,-2.2024002663|C,-1.2253128337,3.3477678325,-1. 2776674619|H,-0.7835614441,4.2201617403,-0.773409446|H,-2.0151458988,3 .5773121712,-2.0075182228|H,-3.2041540589,4.1240248406,0.1784336397|H, -0.5936114658,-0.118248628,-0.2117653868|H,-1.8416842429,3.1777727403, 1.003175721|H,-0.7471990912,1.3994724725,0.8392928145||Version=EM64W-G 09RevD.01|State=1-A|HF=0.1116547|RMSD=6.914e-009|RMSF=1.068e-005|Dipol e=0.1809671,0.115804,-0.0496306|PG=C01 [X(C6H10)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 17:02:47 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" ------------- opt_da_ts_AM1 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5380858555,0.8060225136,-0.2282646939 C,0,-1.1847776824,0.7706655925,0.0488313779 C,0,-2.6626129385,3.1722163814,0.2698752685 C,0,-3.2681737656,1.9925991283,-0.1191062684 H,0,-3.0205338818,-0.0644129181,-0.7011702194 H,0,-4.298149991,2.0118896171,-0.5100607152 C,0,-0.503420163,2.1732426943,-1.3863258802 H,0,0.5126437309,2.1115578007,-0.9688351231 H,0,-0.7192509255,1.4685079349,-2.2024002663 C,0,-1.2253128337,3.3477678325,-1.2776674619 H,0,-0.7835614441,4.2201617403,-0.773409446 H,0,-2.0151458988,3.5773121712,-2.0075182228 H,0,-3.2041540589,4.1240248406,0.1784336397 H,0,-0.5936114658,-0.118248628,-0.2117653868 H,0,-1.8416842429,3.1777727403,1.003175721 H,0,-0.7471990912,1.3994724725,0.8392928145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.179 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3946 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.3312 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0003 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2447 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 101.6429 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 88.8784 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.7418 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 99.344 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.0005 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2419 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 101.6367 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 88.8681 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.7454 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1896 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3925 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6417 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.1627 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 90.8776 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.9416 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2733 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9922 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0105 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9404 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.1897 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 90.8493 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9908 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0054 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2817 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7713 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.1023 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.6154 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 109.9603 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.6293 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.653 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0071 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.8639 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8639 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0072 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.0835 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -70.6372 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 51.8887 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.4664 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.813 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.3389 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 52.5811 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 167.8605 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.6136 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.7612 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -109.9853 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 169.0934 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -0.6531 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -34.6206 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 155.6329 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -51.7898 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -173.9943 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 70.7177 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.2427 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.5528 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7352 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 69.7088 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -52.4957 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -167.7837 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) -0.0556 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.2688 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.218 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.3475 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) -0.0231 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.4901 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.1459 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5297 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) -0.0165 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538086 0.806023 -0.228265 2 6 0 -1.184778 0.770666 0.048831 3 6 0 -2.662613 3.172216 0.269875 4 6 0 -3.268174 1.992599 -0.119106 5 1 0 -3.020534 -0.064413 -0.701170 6 1 0 -4.298150 2.011890 -0.510061 7 6 0 -0.503420 2.173243 -1.386326 8 1 0 0.512644 2.111558 -0.968835 9 1 0 -0.719251 1.468508 -2.202400 10 6 0 -1.225313 3.347768 -1.277667 11 1 0 -0.783561 4.220162 -0.773409 12 1 0 -2.015146 3.577312 -2.007518 13 1 0 -3.204154 4.124025 0.178434 14 1 0 -0.593611 -0.118249 -0.211765 15 1 0 -1.841684 3.177773 1.003176 16 1 0 -0.747199 1.399472 0.839293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381838 0.000000 3 C 2.421265 2.828481 0.000000 4 C 1.397465 2.421129 1.381849 0.000000 5 H 1.101841 2.151711 3.398059 2.152074 0.000000 6 H 2.152057 3.397953 2.151660 1.101848 2.445375 7 C 2.711137 2.119233 2.898804 3.046693 3.436918 8 H 3.399973 2.390581 3.569545 3.876954 4.158105 9 H 2.764825 2.402445 3.576510 3.333436 3.146338 10 C 3.047144 2.898741 2.119325 2.711462 3.898480 11 H 3.877098 3.568764 2.391123 3.400507 4.833926 12 H 3.334555 3.577059 2.402049 2.765410 3.997438 13 H 3.408547 3.916592 1.098894 2.153045 4.283740 14 H 2.153028 1.098889 3.916619 3.408452 2.476362 15 H 2.761634 2.671416 1.100765 2.167724 3.847889 16 H 2.167749 1.100774 2.671267 2.761456 3.111919 6 7 8 9 10 6 H 0.000000 7 C 3.897929 0.000000 8 H 4.833647 1.100222 0.000000 9 H 3.995972 1.099641 1.858161 0.000000 10 C 3.437458 1.382912 2.155014 2.154727 0.000000 11 H 4.159105 2.155000 2.482851 3.101250 1.100223 12 H 3.147226 2.154671 3.101132 2.482817 1.099640 13 H 2.476281 3.680759 4.379593 4.346825 2.576552 14 H 4.283699 2.576560 2.601729 2.548766 3.680824 15 H 3.111815 2.917147 3.250923 3.802257 2.368767 16 H 3.847735 2.368866 2.315944 3.042605 2.916499 11 12 13 14 15 11 H 0.000000 12 H 1.858247 0.000000 13 H 2.602790 2.547748 0.000000 14 H 4.378736 4.347719 4.996406 0.000000 15 H 2.315697 3.042039 1.852543 3.727938 0.000000 16 H 3.249372 3.801974 3.727807 1.852509 2.094542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255436 0.698198 0.286582 2 6 0 -0.384411 1.413951 -0.512473 3 6 0 -0.383080 -1.414530 -0.512105 4 6 0 -1.254685 -0.699266 0.286777 5 1 0 -1.843636 1.221960 1.057132 6 1 0 -1.842432 -1.223414 1.057420 7 6 0 1.455478 0.692199 0.252397 8 1 0 1.999990 1.242977 -0.529037 9 1 0 1.299743 1.241618 1.192129 10 6 0 1.456537 -0.690713 0.251724 11 1 0 2.001584 -1.239873 -0.530477 12 1 0 1.301907 -1.241198 1.191013 13 1 0 -0.271040 -2.498402 -0.369851 14 1 0 -0.273519 2.498004 -0.370737 15 1 0 -0.089127 -1.047624 -1.507422 16 1 0 -0.089890 1.046918 -1.507585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764378 3.8583177 2.4541562 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1996078544 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_AM1(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111654668582 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.39D-08 Max=2.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.32D-09 Max=3.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878532 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212117 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892006 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212157 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897608 0.000000 0.000000 0.000000 14 H 0.000000 0.897618 0.000000 0.000000 15 H 0.000000 0.000000 0.890076 0.000000 16 H 0.000000 0.000000 0.000000 0.890075 Mulliken charges: 1 1 C -0.165101 2 C -0.169129 3 C -0.169137 4 C -0.165144 5 H 0.121468 6 H 0.121449 7 C -0.212117 8 H 0.104622 9 H 0.107994 10 C -0.212157 11 H 0.104620 12 H 0.108007 13 H 0.102392 14 H 0.102382 15 H 0.109924 16 H 0.109925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043633 2 C 0.043178 3 C 0.043179 4 C -0.043695 7 C 0.000499 10 C 0.000471 APT charges: 1 1 C -0.168935 2 C -0.032804 3 C -0.032800 4 C -0.168958 5 H 0.101544 6 H 0.101508 7 C -0.129026 8 H 0.064630 9 H 0.052405 10 C -0.129118 11 H 0.064611 12 H 0.052450 13 H 0.067337 14 H 0.067332 15 H 0.044893 16 H 0.044890 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067391 2 C 0.079418 3 C 0.079430 4 C -0.067450 7 C -0.011990 10 C -0.012056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0005 Z= -0.1267 Tot= 0.5605 N-N= 1.421996078544D+02 E-N=-2.403668717453D+02 KE=-2.140088574952D+01 Exact polarizability: 66.762 -0.007 74.362 -8.392 -0.005 41.028 Approx polarizability: 55.346 -0.008 63.270 -7.301 -0.003 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.1970 -2.4461 -2.0332 -0.0370 -0.0031 0.0261 Low frequencies --- 2.3696 147.2689 246.6304 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288417 1.4057492 1.2372798 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 A A A Frequencies -- -956.1970 147.2689 246.6304 Red. masses -- 6.2261 1.9527 4.8565 Frc consts -- 3.3540 0.0250 0.1740 IR Inten -- 5.6248 0.2693 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 5 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 6 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 7 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 8 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 9 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 10 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 11 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 12 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 13 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 14 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 15 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3667 389.6574 422.0711 Red. masses -- 2.8228 2.8258 2.0646 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4650 0.0431 2.4991 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 7 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 8 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 9 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 10 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 11 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 12 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 13 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 14 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 16 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 505.9801 629.6428 685.4344 Red. masses -- 3.5557 2.0823 1.0990 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8481 0.5528 1.2979 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 6 -0.13 0.00 -0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 3 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 5 1 0.25 -0.06 0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 7 6 0.26 0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 8 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 9 1 0.24 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 10 6 -0.26 0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 11 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 12 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 13 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 14 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 15 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 16 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 10 11 12 A A A Frequencies -- 729.4888 816.7529 876.3378 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2701 0.3660 0.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 5 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 6 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 0.03 0.00 0.03 7 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 8 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 9 1 0.01 0.01 -0.02 -0.04 0.02 -0.03 -0.09 0.42 -0.26 10 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 11 1 0.00 0.02 -0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 12 1 0.01 -0.01 -0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26 13 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 0.01 0.00 0.02 14 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 15 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 16 1 0.25 -0.14 0.15 0.36 -0.12 0.18 0.04 0.01 0.01 13 14 15 A A A Frequencies -- 916.1732 923.2292 938.4481 Red. masses -- 1.2152 1.1520 1.0717 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2715 29.2324 0.9500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 2 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 4 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 6 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 7 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 8 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 9 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 10 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 11 1 0.28 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 12 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 13 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 14 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 15 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.03 16 17 18 A A A Frequencies -- 984.3586 992.5355 1046.3843 Red. masses -- 1.4584 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6407 2.4788 1.3752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 6 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 7 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.02 8 1 0.01 -0.02 0.00 -0.12 0.03 -0.05 -0.32 0.07 -0.17 9 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 10 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 11 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 12 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 13 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 14 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 15 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 16 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5160 1100.6187 1101.1122 Red. masses -- 1.5750 1.2072 1.3598 Frc consts -- 1.0995 0.8616 0.9714 IR Inten -- 0.1022 35.1859 0.1041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.08 0.00 -0.01 -0.03 -0.02 0.04 0.02 2 6 -0.04 -0.09 -0.05 0.06 -0.01 0.04 0.06 -0.06 0.03 3 6 0.04 -0.09 0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 4 6 0.01 0.06 -0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 5 1 -0.01 0.21 -0.02 0.01 -0.05 0.01 0.00 0.14 -0.04 6 1 0.01 0.21 0.02 0.01 0.04 0.01 0.00 0.14 0.04 7 6 -0.04 0.01 -0.01 0.04 0.00 0.02 0.08 -0.01 0.02 8 1 0.12 -0.04 0.06 -0.30 0.09 -0.15 -0.29 0.10 -0.14 9 1 0.20 -0.01 0.04 -0.34 0.10 -0.11 -0.32 0.04 -0.08 10 6 0.04 0.01 0.01 0.05 0.00 0.02 -0.08 -0.01 -0.02 11 1 -0.12 -0.04 -0.06 -0.32 -0.09 -0.16 0.26 0.09 0.13 12 1 -0.20 -0.01 -0.04 -0.36 -0.11 -0.11 0.29 0.04 0.07 13 1 0.21 -0.11 -0.36 -0.28 -0.04 -0.12 0.37 0.00 -0.02 14 1 -0.21 -0.11 0.36 -0.25 0.04 -0.12 -0.39 0.00 0.01 15 1 -0.37 0.22 0.02 -0.35 -0.06 -0.11 0.23 0.18 0.14 16 1 0.37 0.22 -0.02 -0.33 0.04 -0.10 -0.26 0.19 -0.15 22 23 24 A A A Frequencies -- 1170.6438 1208.3302 1268.0245 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0805 0.2402 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 5 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 7 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 9 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 10 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.12 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 12 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 13 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 1 -0.02 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 15 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.7090 1370.8921 1393.0814 Red. masses -- 1.1963 1.2491 1.1026 Frc consts -- 1.2916 1.3831 1.2608 IR Inten -- 0.0217 0.4080 0.7285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 2 6 0.02 0.02 -0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 3 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 4 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 5 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 6 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 7 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 8 1 -0.08 0.39 0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 9 1 0.07 0.39 -0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 10 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 11 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 12 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 13 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 14 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 15 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 16 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6125 1484.1296 1540.6281 Red. masses -- 1.1157 1.8385 3.7963 Frc consts -- 1.2803 2.3859 5.3090 IR Inten -- 0.2957 0.9726 3.6787 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 2 6 0.01 0.01 -0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 3 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 4 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 5 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 6 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 0.12 -0.05 -0.06 7 6 -0.01 -0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 8 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 9 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 10 6 0.01 -0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 11 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 12 1 -0.16 0.37 0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 13 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 14 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 15 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 0.19 0.02 0.08 16 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 31 32 33 A A A Frequencies -- 1689.7826 1720.4899 3144.6235 Red. masses -- 6.6530 8.8679 1.0978 Frc consts -- 11.1925 15.4659 6.3962 IR Inten -- 3.8901 0.0621 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.19 0.19 -0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 3 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.05 0.36 0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 6 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 7 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 8 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 9 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 10 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 11 1 0.05 0.02 0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 12 1 0.01 0.01 0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 13 1 0.04 0.16 -0.16 -0.08 0.10 0.03 0.01 -0.08 0.01 14 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 15 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.16 16 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 34 35 36 A A A Frequencies -- 3149.1633 3150.6335 3174.1617 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3910 6.3833 6.5809 IR Inten -- 3.0266 0.7773 7.6519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 6 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 7 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 8 1 -0.02 -0.03 0.03 -0.08 -0.09 0.11 0.28 0.30 -0.40 9 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 10 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 11 1 -0.02 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 12 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 13 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 14 1 -0.04 -0.31 -0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 15 1 0.16 0.18 -0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 16 1 0.16 -0.18 -0.53 -0.14 0.15 0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.5805 3183.4486 3187.1927 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4428 6.4833 6.2884 IR Inten -- 12.3865 42.2136 18.2690 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 6 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 8 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 9 1 0.00 0.01 0.02 -0.01 0.02 0.04 0.09 -0.28 -0.49 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 11 1 0.00 -0.01 -0.01 0.05 -0.05 -0.07 -0.19 0.18 0.29 12 1 0.00 0.02 -0.03 -0.01 -0.02 0.04 0.09 0.28 -0.49 13 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 14 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 15 1 0.08 0.08 -0.26 0.07 0.07 -0.22 0.02 0.03 -0.06 16 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8657 3197.8256 3198.5219 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3290 6.3560 6.3318 IR Inten -- 2.1690 4.4201 40.7131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 -0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 3 6 -0.01 0.03 0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 6 1 0.01 0.01 -0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 7 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 8 1 0.14 0.14 -0.21 -0.04 -0.04 0.05 -0.18 -0.18 0.27 9 1 -0.05 0.17 0.29 0.01 -0.02 -0.05 0.06 -0.19 -0.34 10 6 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 11 1 -0.14 0.14 0.21 -0.05 0.04 0.06 0.18 -0.18 -0.27 12 1 0.05 0.16 -0.29 0.01 0.03 -0.06 -0.06 -0.19 0.34 13 1 0.05 -0.46 0.07 -0.07 0.61 -0.09 0.04 -0.36 0.05 14 1 -0.05 -0.46 -0.07 -0.06 -0.60 -0.09 -0.04 -0.38 -0.05 15 1 0.07 0.11 -0.25 -0.08 -0.13 0.29 0.06 0.09 -0.21 16 1 -0.07 0.10 0.25 -0.08 0.12 0.29 -0.06 0.09 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37675 467.75339 735.38157 X 0.99964 -0.00023 -0.02693 Y 0.00023 1.00000 -0.00001 Z 0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37644 3.85832 2.45416 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.4 (Joules/Mol) 88.86840 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.89 354.85 391.87 560.63 607.27 (Kelvin) 727.99 905.91 986.19 1049.57 1175.12 1260.85 1318.17 1328.32 1350.22 1416.27 1428.04 1505.51 1566.13 1583.54 1584.25 1684.29 1738.52 1824.40 1947.68 1972.41 2004.33 2007.97 2135.33 2216.62 2431.22 2475.40 4524.41 4530.94 4533.05 4566.90 4567.51 4580.27 4585.65 4598.13 4600.95 4601.95 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207869D-51 -51.682210 -119.002685 Total V=0 0.287541D+14 13.458700 30.989801 Vib (Bot) 0.527515D-64 -64.277765 -148.005024 Vib (Bot) 1 0.137794D+01 0.139230 0.320588 Vib (Bot) 2 0.792610D+00 -0.100941 -0.232425 Vib (Bot) 3 0.708705D+00 -0.149535 -0.344316 Vib (Bot) 4 0.460854D+00 -0.336437 -0.774674 Vib (Bot) 5 0.415359D+00 -0.381576 -0.878611 Vib (Bot) 6 0.323093D+00 -0.490672 -1.129814 Vib (V=0) 0.729699D+01 0.863144 1.987462 Vib (V=0) 1 0.196585D+01 0.293550 0.675924 Vib (V=0) 2 0.143714D+01 0.157499 0.362654 Vib (V=0) 3 0.136733D+01 0.135874 0.312860 Vib (V=0) 4 0.117999D+01 0.071878 0.165506 Vib (V=0) 5 0.115002D+01 0.060705 0.139778 Vib (V=0) 6 0.109531D+01 0.039535 0.091034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129758 11.811705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013207 0.000005803 -0.000010716 2 6 0.000030606 -0.000013936 0.000006711 3 6 0.000014762 0.000006441 0.000004480 4 6 -0.000045081 0.000008081 -0.000000828 5 1 -0.000000853 -0.000000931 0.000004130 6 1 0.000001810 -0.000001528 -0.000005815 7 6 0.000027370 -0.000002415 0.000004725 8 1 0.000001140 0.000004608 0.000002204 9 1 -0.000007999 -0.000000033 0.000008014 10 6 -0.000009952 -0.000008887 -0.000006789 11 1 -0.000008969 -0.000006245 0.000000169 12 1 -0.000000787 0.000004835 0.000004923 13 1 0.000003827 -0.000006281 0.000001443 14 1 0.000000700 0.000003124 -0.000004714 15 1 0.000003676 0.000007943 -0.000001955 16 1 0.000002955 -0.000000579 -0.000005983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045081 RMS 0.000010678 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034750 RMS 0.000006321 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09593 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02948 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10012 0.11567 Eigenvalues --- 0.11661 0.13407 0.15901 0.34581 0.34605 Eigenvalues --- 0.34657 0.34680 0.35458 0.36050 0.36504 Eigenvalues --- 0.36919 0.37147 0.37437 0.46859 0.60912 Eigenvalues --- 0.61221 0.72714 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D42 R14 1 0.57805 0.57796 0.17514 -0.17493 -0.15641 D24 D3 D25 D6 R2 1 0.15253 -0.15247 0.14061 -0.14054 0.13471 Angle between quadratic step and forces= 77.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041660 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.00003 0.00000 0.00004 0.00004 2.61134 R2 2.64083 0.00002 0.00000 0.00002 0.00002 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 4.00477 -0.00001 0.00000 0.00006 0.00006 4.00483 R5 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R6 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R7 2.61132 0.00001 0.00000 0.00002 0.00002 2.61134 R8 4.00494 0.00000 0.00000 -0.00011 -0.00011 4.00483 R9 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07659 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R12 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61332 0.00001 0.00000 0.00000 0.00000 2.61333 R15 2.07912 -0.00001 0.00000 -0.00001 -0.00001 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.11497 0.00001 0.00000 0.00009 0.00009 2.11507 A2 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A3 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A4 1.73366 0.00000 0.00000 0.00014 0.00014 1.73379 A5 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A6 2.11612 0.00000 0.00000 0.00003 0.00003 2.11615 A7 1.77400 0.00000 0.00000 -0.00008 -0.00008 1.77392 A8 1.55122 0.00000 0.00000 -0.00015 -0.00015 1.55107 A9 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A10 1.73388 0.00000 0.00000 -0.00009 -0.00009 1.73379 A11 2.09440 -0.00001 0.00000 -0.00002 -0.00002 2.09438 A12 2.11607 0.00001 0.00000 0.00008 0.00008 2.11615 A13 1.77390 0.00000 0.00000 0.00003 0.00003 1.77392 A14 1.55104 -0.00001 0.00000 0.00003 0.00003 1.55107 A15 2.00268 0.00000 0.00000 -0.00004 -0.00004 2.00265 A16 2.11516 -0.00001 0.00000 -0.00009 -0.00009 2.11507 A17 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A18 2.08814 0.00001 0.00000 0.00006 0.00006 2.08820 A19 1.57364 0.00000 0.00000 0.00024 0.00024 1.57387 A20 1.58611 0.00000 0.00000 -0.00033 -0.00033 1.58578 A21 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A22 2.01190 0.00000 0.00000 0.00009 0.00009 2.01199 A23 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A24 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A25 1.91882 0.00001 0.00000 0.00002 0.00002 1.91884 A26 1.57411 -0.00001 0.00000 -0.00023 -0.00023 1.57387 A27 1.58562 -0.00001 0.00000 0.00016 0.00016 1.58578 A28 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A29 2.09449 0.00001 0.00000 0.00006 0.00006 2.09455 A30 2.01205 0.00000 0.00000 -0.00005 -0.00005 2.01199 D1 -1.04321 0.00000 0.00000 0.00012 0.00012 -1.04308 D2 -2.95139 0.00000 0.00000 0.00014 0.00014 -2.95126 D3 0.60415 0.00000 0.00000 0.00004 0.00004 0.60419 D4 1.91917 0.00000 0.00000 0.00023 0.00023 1.91940 D5 0.01098 0.00000 0.00000 0.00025 0.00025 0.01123 D6 -2.71666 0.00000 0.00000 0.00015 0.00015 -2.71651 D7 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D8 2.96468 0.00000 0.00000 -0.00002 -0.00002 2.96467 D9 -2.96468 0.00000 0.00000 0.00002 0.00002 -2.96467 D10 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D11 3.03833 0.00000 0.00000 -0.00080 -0.00080 3.03753 D12 -1.23285 0.00000 0.00000 -0.00071 -0.00071 -1.23356 D13 0.90563 -0.00001 0.00000 -0.00088 -0.00088 0.90475 D14 -1.09024 0.00000 0.00000 -0.00080 -0.00080 -1.09105 D15 0.92176 0.00000 0.00000 -0.00071 -0.00071 0.92105 D16 3.06024 0.00000 0.00000 -0.00088 -0.00088 3.05936 D17 0.91771 0.00000 0.00000 -0.00082 -0.00082 0.91690 D18 2.92972 0.00000 0.00000 -0.00072 -0.00072 2.92900 D19 -1.21499 -0.00001 0.00000 -0.00090 -0.00090 -1.21588 D20 1.04303 -0.00001 0.00000 0.00006 0.00006 1.04308 D21 -1.91961 0.00000 0.00000 0.00021 0.00021 -1.91940 D22 2.95124 0.00000 0.00000 0.00002 0.00002 2.95126 D23 -0.01140 0.00000 0.00000 0.00017 0.00017 -0.01123 D24 -0.60424 0.00000 0.00000 0.00005 0.00005 -0.60419 D25 2.71631 0.00000 0.00000 0.00021 0.00021 2.71651 D26 -0.90390 -0.00001 0.00000 -0.00084 -0.00084 -0.90475 D27 -3.03677 -0.00001 0.00000 -0.00075 -0.00075 -3.03753 D28 1.23426 0.00000 0.00000 -0.00070 -0.00070 1.23356 D29 -3.05856 0.00000 0.00000 -0.00079 -0.00079 -3.05936 D30 1.09175 0.00000 0.00000 -0.00070 -0.00070 1.09105 D31 -0.92040 0.00000 0.00000 -0.00065 -0.00065 -0.92105 D32 1.21665 0.00000 0.00000 -0.00076 -0.00076 1.21588 D33 -0.91622 0.00000 0.00000 -0.00067 -0.00067 -0.91690 D34 -2.92838 0.00000 0.00000 -0.00062 -0.00062 -2.92900 D35 -0.00097 0.00000 0.00000 0.00097 0.00097 0.00000 D36 1.78493 0.00000 0.00000 0.00069 0.00069 1.78562 D37 -1.80149 0.00000 0.00000 0.00072 0.00072 -1.80077 D38 -1.78630 0.00000 0.00000 0.00068 0.00068 -1.78562 D39 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D40 2.69636 0.00000 0.00000 0.00043 0.00043 2.69679 D41 1.80024 0.00000 0.00000 0.00054 0.00054 1.80077 D42 -2.69705 -0.00001 0.00000 0.00026 0.00026 -2.69679 D43 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.369046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.179 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6479 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3946 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3312 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0003 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2447 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6429 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8784 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7418 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.344 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0005 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2419 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6367 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8681 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7454 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1896 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3925 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6417 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1627 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8776 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9416 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2733 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9922 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0105 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9404 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1897 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8493 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9908 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0054 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2817 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7713 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.1023 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6154 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9603 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6293 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.653 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0071 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8639 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8639 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0072 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0835 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6372 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8887 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4664 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.813 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.3389 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5811 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8605 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6136 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7612 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.9853 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.0934 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.6531 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.6206 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.6329 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.7898 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -173.9943 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.7177 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2427 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5528 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7352 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.7088 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.4957 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.7837 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0556 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.2688 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.218 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3475 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) -0.0231 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.4901 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1459 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5297 -DE/DX = 0.0 ! ! 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SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 17:02:53 2014.