Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen,modredundant) am1 geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=120,26=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=2,75=-5,140=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=1,7=10,10=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=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52757 1.35344 0. H -0.93352 2.35717 0. C 0.77662 1.20352 0. H 1.47075 2.05381 0. H 1.23723 0.23322 0. C -1.51391 0.29131 0. H -2.54409 0.62283 0. C -1.26889 -0.99917 0. H -0.26802 -1.3877 0. H -2.0655 -1.75418 0. C 1.56364 -0.29479 0. H 1.83509 0.13075 -0.86793 H 1.83509 0.13075 0.86793 C 0.72456 -1.35767 0. H 0.45312 -1.78321 1.07194 H 0.45312 -1.78321 -1.07194 Add virtual bond connecting atoms C11 and H5 Dist= 1.17D+00. The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0827 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3128 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0976 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0741 calculate D2E/DX2 analytically ! ! R6 R(5,11) 0.6208 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0822 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3135 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0736 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.004 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.004 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.1848 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.1848 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5778 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.0987 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 126.3235 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.6688 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.9517 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.3795 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 115.0422 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 126.3682 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.5896 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.9664 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 122.7132 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 115.3204 calculate D2E/DX2 analytically ! ! A13 A(5,11,12) 77.3877 calculate D2E/DX2 analytically ! ! A14 A(5,11,13) 77.3877 calculate D2E/DX2 analytically ! ! A15 A(5,11,14) 109.9876 calculate D2E/DX2 analytically ! ! A16 A(12,11,13) 119.6396 calculate D2E/DX2 analytically ! ! A17 A(12,11,14) 120.0123 calculate D2E/DX2 analytically ! ! A18 A(13,11,14) 120.0123 calculate D2E/DX2 analytically ! ! A19 A(11,14,15) 115.0785 calculate D2E/DX2 analytically ! ! A20 A(11,14,16) 115.0785 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 129.5712 calculate D2E/DX2 analytically ! ! A22 L(3,5,11,12,-1) 176.9576 calculate D2E/DX2 analytically ! ! A23 L(3,5,11,12,-2) 174.0631 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,12) 116.7881 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,13) -116.7881 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,14) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,11,12) -63.2119 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,13) 63.2119 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,14) 180.0 calculate D2E/DX2 analytically ! ! D15 D(1,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,11,14,15) -92.7037 calculate D2E/DX2 analytically ! ! D20 D(5,11,14,16) 92.7037 calculate D2E/DX2 analytically ! ! D21 D(12,11,14,15) -179.3658 calculate D2E/DX2 analytically ! ! D22 D(12,11,14,16) 6.0416 calculate D2E/DX2 analytically ! ! D23 D(13,11,14,15) -6.0416 calculate D2E/DX2 analytically ! ! D24 D(13,11,14,16) 179.3658 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 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 -0.527572 1.353442 0.000000 2 1 0 -0.933518 2.357171 0.000000 3 6 0 0.776624 1.203521 0.000000 4 1 0 1.470754 2.053811 0.000000 5 1 0 1.237235 0.233221 0.000000 6 6 0 -1.513913 0.291308 0.000000 7 1 0 -2.544095 0.622835 0.000000 8 6 0 -1.268889 -0.999173 0.000000 9 1 0 -0.268020 -1.387700 0.000000 10 1 0 -2.065503 -1.754179 0.000000 11 6 0 1.563642 -0.294795 0.000000 12 1 0 1.835088 0.130746 -0.867929 13 1 0 1.835088 0.130746 0.867929 14 6 0 0.724564 -1.357674 0.000000 15 1 0 0.453118 -1.783215 1.071938 16 1 0 0.453118 -1.783215 -1.071938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082712 0.000000 3 C 1.312784 2.062885 0.000000 4 H 2.117504 2.423335 1.097638 0.000000 5 H 2.090320 3.036994 1.074079 1.835505 0.000000 6 C 1.449481 2.145844 2.465500 3.466216 2.751761 7 H 2.144797 2.366829 3.371108 4.262242 3.801349 8 C 2.466647 3.373058 3.005992 4.101995 2.792751 9 H 2.753403 3.803544 2.793870 3.855819 2.212053 10 H 3.467353 4.264339 4.101911 5.196720 3.854586 11 C 2.662679 3.642627 1.692439 2.350442 0.620760 12 H 2.798293 3.657246 1.739107 2.141079 1.058881 13 H 2.798293 3.657246 1.739107 2.141079 1.058881 14 C 2.986301 4.068084 2.561724 3.492139 1.671460 15 H 3.456793 4.496066 3.189718 4.111861 2.414520 16 H 3.456793 4.496066 3.189718 4.111861 2.414520 6 7 8 9 10 6 C 0.000000 7 H 1.082213 0.000000 8 C 1.313537 2.063264 0.000000 9 H 2.090770 3.036901 1.073635 0.000000 10 H 2.118554 2.424715 1.097555 1.834462 0.000000 11 C 3.132868 4.208984 2.918799 2.132939 3.911585 12 H 3.463363 4.491402 3.415361 2.735332 4.418240 13 H 3.463363 4.491402 3.415361 2.735332 4.418240 14 C 2.780273 3.821851 2.025433 0.993037 2.818100 15 H 3.053180 3.990164 2.174646 1.351119 2.737398 16 H 3.053180 3.990164 2.174646 1.351119 2.737398 11 12 13 14 15 11 C 0.000000 12 H 1.004026 0.000000 13 H 1.004026 1.735858 0.000000 14 C 1.354166 2.049868 2.049868 0.000000 15 H 2.144227 3.055514 2.369537 1.184829 0.000000 16 H 2.144227 2.369537 3.055514 1.184829 2.143876 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 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 -1.307576 -0.632758 0.000000 2 1 0 -2.288057 -1.092020 0.000000 3 6 0 -0.249886 -1.410378 0.000000 4 1 0 -0.319853 -2.505784 0.000000 5 1 0 0.747904 -1.012809 0.000000 6 6 0 -1.307576 0.816724 0.000000 7 1 0 -2.288057 1.274809 0.000000 8 6 0 -0.249886 1.595614 0.000000 9 1 0 0.747904 1.199244 0.000000 10 1 0 -0.319853 2.690936 0.000000 11 6 0 1.346389 -0.848009 0.000000 12 1 0 1.255724 -1.344544 0.867929 13 1 0 1.255724 -1.344544 -0.867929 14 6 0 1.454805 0.501810 0.000000 15 1 0 1.545470 0.998345 -1.071938 16 1 0 1.545470 0.998345 1.071938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0121490 4.2170703 2.3726368 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 8 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 148.1172757165 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= 26 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 26 8 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= 27 J= 26 Cut=1.00D-07 Err=7.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 1.14885531168 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0530 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.95D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.61D-03 Max=4.54D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=1.45D-03 Max=1.46D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.51D-04 Max=3.47D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.20D-04 Max=1.13D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.99D-05 Max=2.50D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=6.13D-06 Max=5.13D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 41 RMS=1.65D-06 Max=1.33D-05 NDo= 45 LinEq1: Iter= 8 NonCon= 26 RMS=3.36D-07 Max=2.04D-06 NDo= 45 LinEq1: Iter= 9 NonCon= 15 RMS=5.82D-08 Max=5.09D-07 NDo= 45 LinEq1: Iter= 10 NonCon= 3 RMS=1.04D-08 Max=8.02D-08 NDo= 45 LinEq1: Iter= 11 NonCon= 0 RMS=1.73D-09 Max=1.47D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.65293 -1.26286 -1.19432 -0.94361 -0.85167 Alpha occ. eigenvalues -- -0.68381 -0.63419 -0.60989 -0.60545 -0.52958 Alpha occ. eigenvalues -- -0.52663 -0.49080 -0.43200 -0.41568 -0.41221 Alpha occ. eigenvalues -- -0.33014 -0.19654 Alpha virt. eigenvalues -- -0.04099 0.01789 0.04481 0.05346 0.07440 Alpha virt. eigenvalues -- 0.09640 0.10434 0.12034 0.13038 0.14442 Alpha virt. eigenvalues -- 0.18009 0.19329 0.21646 0.22274 0.24969 Alpha virt. eigenvalues -- 0.25271 0.26832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249928 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.840358 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.601502 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.821145 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.739252 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.184434 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849170 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.583528 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.793198 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.807493 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.153319 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815717 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.815717 0.000000 0.000000 0.000000 14 C 0.000000 4.134114 0.000000 0.000000 15 H 0.000000 0.000000 0.805563 0.000000 16 H 0.000000 0.000000 0.000000 0.805563 Mulliken charges: 1 1 C -0.249928 2 H 0.159642 3 C -0.601502 4 H 0.178855 5 H 0.260748 6 C -0.184434 7 H 0.150830 8 C -0.583528 9 H 0.206802 10 H 0.192507 11 C -0.153319 12 H 0.184283 13 H 0.184283 14 C -0.134114 15 H 0.194437 16 H 0.194437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090286 3 C -0.422647 6 C -0.033604 8 C -0.391020 11 C 0.475996 14 C 0.461561 APT charges: 1 1 C -0.249928 2 H 0.159642 3 C -0.601502 4 H 0.178855 5 H 0.260748 6 C -0.184434 7 H 0.150830 8 C -0.583528 9 H 0.206802 10 H 0.192507 11 C -0.153319 12 H 0.184283 13 H 0.184283 14 C -0.134114 15 H 0.194437 16 H 0.194437 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.090286 3 C -0.422647 6 C -0.033604 8 C -0.391020 11 C 0.475996 14 C 0.461561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7106 Y= -0.1475 Z= 0.0000 Tot= 4.7129 N-N= 1.481172757165D+02 E-N=-2.487214818403D+02 KE=-2.167074484486D+01 Symmetry A' KE=-1.760263010953D+01 Symmetry A" KE=-4.068114735327D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.880 -3.327 69.797 0.000 0.000 19.696 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 -0.180647699 -0.072015459 0.000000000 2 1 -0.001200063 0.014425746 0.000000000 3 6 -0.015029853 0.234099689 0.000000000 4 1 0.008208432 -0.006523119 0.000000000 5 1 -0.477409569 0.687417256 0.000000000 6 6 0.059936866 0.170256271 0.000000000 7 1 -0.015468814 0.001457736 0.000000000 8 6 -0.143187696 -0.034215865 0.000000000 9 1 -0.104702742 -0.016915234 0.000000000 10 1 0.019660708 -0.011541566 0.000000000 11 6 0.464661565 -0.718926989 0.000000000 12 1 0.115883032 -0.009680022 -0.153280895 13 1 0.115883032 -0.009680022 0.153280895 14 6 0.057902890 -0.177969616 0.000000000 15 1 0.047754955 -0.025094404 -0.010227317 16 1 0.047754955 -0.025094404 0.010227317 ------------------------------------------------------------------- Cartesian Forces: Max 0.718926989 RMS 0.188621673 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.259276217 RMS 0.288901143 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -1.26760 -0.87996 -0.28849 -0.17550 -0.09748 Eigenvalues --- -0.08135 -0.04513 0.01450 0.03899 0.04921 Eigenvalues --- 0.06704 0.08077 0.08200 0.08578 0.09286 Eigenvalues --- 0.10024 0.10449 0.10982 0.12108 0.12849 Eigenvalues --- 0.16231 0.17074 0.21216 0.22895 0.27101 Eigenvalues --- 0.31375 0.34204 0.36354 0.37311 0.38577 Eigenvalues --- 0.39278 0.46706 0.49163 0.54015 0.56965 Eigenvalues --- 0.60783 0.75171 0.78420 0.88622 0.95145 Eigenvalues --- 1.97227 31.05872 Eigenvectors required to have negative eigenvalues: D17 D6 A22 D4 D8 1 0.33648 0.32709 -0.32445 0.31587 0.31058 D2 D3 D1 D15 D14 1 0.29884 0.24194 0.22491 0.21158 0.20881 RFO step: Lambda0=4.234847559D-04 Lambda=-1.03079701D+00. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.14511440 RMS(Int)= 0.00602686 Iteration 2 RMS(Cart)= 0.01122746 RMS(Int)= 0.00021692 Iteration 3 RMS(Cart)= 0.00006005 RMS(Int)= 0.00021498 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021498 ClnCor: largest displacement from symmetrization is 1.77D-01 for atom 13. 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 2.04603 0.01382 0.00000 0.00248 0.00248 2.04851 R2 2.48080 0.36909 0.00000 0.02966 0.02966 2.51046 R3 2.73912 0.04514 0.00000 -0.03209 -0.03209 2.70703 R4 2.07424 0.00014 0.00000 -0.00191 -0.00191 2.07233 R5 2.02971 0.41068 0.00000 0.06986 0.06985 2.09956 R6 1.17307 1.25928 0.00000 0.13579 0.13581 1.30888 R7 2.04509 0.01517 0.00000 0.00206 0.00206 2.04715 R8 2.48223 0.01900 0.00000 -0.02645 -0.02645 2.45578 R9 2.02888 -0.09149 0.00000 -0.01042 -0.01042 2.01845 R10 2.07408 -0.00633 0.00000 -0.00282 -0.00282 2.07126 R11 1.89733 0.16687 0.00000 0.02539 0.02539 1.92273 R12 1.89733 0.15973 0.00000 0.02089 0.02089 1.91822 R13 2.55900 0.08402 0.00000 0.06532 0.06532 2.62432 R14 2.23900 -0.01118 0.00000 -0.01865 -0.01865 2.22035 R15 2.23900 -0.01118 0.00000 -0.01163 -0.01163 2.22737 A1 2.06957 -0.41061 0.00000 0.00640 0.00637 2.07595 A2 2.00885 -0.40182 0.00000 0.01415 0.01412 2.02297 A3 2.20476 0.81244 0.00000 -0.02055 -0.02058 2.18418 A4 2.14097 -0.40818 0.00000 -0.01153 -0.01175 2.12922 A5 2.12846 0.83810 0.00000 0.03388 0.03367 2.16213 A6 2.01375 -0.42992 0.00000 -0.02235 -0.02258 1.99118 A7 2.00787 -0.21178 0.00000 0.04885 0.04880 2.05666 A8 2.20554 0.43041 0.00000 -0.09283 -0.09289 2.11265 A9 2.06978 -0.21863 0.00000 0.04398 0.04393 2.11371 A10 2.12872 0.05744 0.00000 -0.11493 -0.11493 2.01379 A11 2.14175 -0.00601 0.00000 0.06379 0.06379 2.20554 A12 2.01272 -0.05143 0.00000 0.05113 0.05113 2.06385 A13 1.35067 -0.08927 0.00000 0.00273 0.00240 1.35307 A14 1.35067 -0.07933 0.00000 0.00846 0.00849 1.35916 A15 1.91965 0.41943 0.00000 0.00927 0.00900 1.92865 A16 2.08811 -0.07681 0.00000 -0.04646 -0.04681 2.04130 A17 2.09461 0.05824 0.00000 0.05577 0.05595 2.15056 A18 2.09461 0.04945 0.00000 -0.00490 -0.00562 2.08899 A19 2.00850 -0.00672 0.00000 0.01131 0.01130 2.01980 A20 2.00850 -0.00672 0.00000 0.00724 0.00724 2.01573 A21 2.26144 0.00606 0.00000 -0.01932 -0.01933 2.24211 A22 3.08849 -0.37892 0.00000 -0.12087 -0.12087 2.96763 A23 3.03797 -0.63569 0.00000 -0.04504 -0.04496 2.99301 D1 0.00000 0.00447 0.00000 0.00269 0.00239 0.00239 D2 3.14159 -0.00447 0.00000 -0.03934 -0.03902 3.10258 D3 3.14159 0.00447 0.00000 0.01786 0.01754 -3.12405 D4 0.00000 -0.00447 0.00000 -0.02417 -0.02387 -0.02387 D5 0.00000 0.00000 0.00000 -0.01797 -0.01796 -0.01796 D6 3.14159 0.00000 0.00000 -0.03720 -0.03718 3.10441 D7 3.14159 0.00000 0.00000 -0.03268 -0.03269 3.10890 D8 0.00000 0.00000 0.00000 -0.05191 -0.05192 -0.05192 D9 2.03834 -0.09962 0.00000 0.05848 0.05837 2.09671 D10 -2.03834 0.09036 0.00000 0.02783 0.02784 -2.01049 D11 0.00000 -0.00008 0.00000 0.02796 0.02868 0.02868 D12 -1.10326 -0.09325 0.00000 0.05052 0.04998 -1.05328 D13 1.10326 0.09673 0.00000 0.01987 0.01945 1.12271 D14 3.14159 0.00628 0.00000 0.02000 0.02029 -3.12130 D15 0.00000 0.00000 0.00000 0.00715 0.00716 0.00716 D16 3.14159 0.00000 0.00000 0.00863 0.00864 -3.13295 D17 3.14159 0.00000 0.00000 -0.01269 -0.01269 3.12890 D18 0.00000 0.00000 0.00000 -0.01121 -0.01121 -0.01121 D19 -1.61798 -0.03935 0.00000 0.00290 0.00323 -1.61475 D20 1.61798 0.03333 0.00000 0.01171 0.01204 1.63003 D21 -3.13052 -0.18516 0.00000 -0.02398 -0.02423 3.12843 D22 0.10545 -0.11249 0.00000 -0.01517 -0.01542 0.09003 D23 -0.10545 0.11550 0.00000 0.01661 0.01653 -0.08892 D24 3.13052 0.18817 0.00000 0.02542 0.02534 -3.12732 Item Value Threshold Converged? Maximum Force 1.259276 0.000015 NO RMS Force 0.288901 0.000010 NO Maximum Displacement 0.601397 0.000060 NO RMS Displacement 0.149372 0.000040 NO Predicted change in Energy=-2.699565D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610411 1.412397 -0.020654 2 1 0 -0.976459 2.432647 -0.035015 3 6 0 0.700950 1.199807 -0.020139 4 1 0 1.423334 2.024808 -0.031567 5 1 0 1.164926 0.191520 0.029830 6 6 0 -1.611758 0.388609 0.014242 7 1 0 -2.649878 0.697060 0.040992 8 6 0 -1.285408 -0.869098 -0.007587 9 1 0 -0.236936 -1.069455 -0.045572 10 1 0 -1.975980 -1.720109 0.007896 11 6 0 1.579468 -0.363034 0.010949 12 1 0 1.841828 0.136419 -0.835777 13 1 0 1.835354 0.064449 0.895352 14 6 0 0.828850 -1.531406 0.003378 15 1 0 0.613275 -2.005937 1.056408 16 1 0 0.586567 -1.971825 -1.062735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084023 0.000000 3 C 1.328480 2.081781 0.000000 4 H 2.123978 2.434204 1.096630 0.000000 5 H 2.155205 3.100384 1.111041 1.852427 0.000000 6 C 1.432500 2.141056 2.451089 3.448337 2.783714 7 H 2.162160 2.412130 3.388885 4.284768 3.848172 8 C 2.379288 3.316281 2.868125 3.963906 2.670290 9 H 2.509919 3.579346 2.455570 3.511574 1.887051 10 H 3.417337 4.271565 3.961395 5.057796 3.676969 11 C 2.819348 3.788232 1.793107 2.393319 0.692627 12 H 2.882016 3.722448 1.760018 2.094732 1.100231 13 H 2.939013 3.792128 1.847711 2.207249 1.102156 14 C 3.276893 4.355953 2.734307 3.605730 1.755598 15 H 3.787146 4.839368 3.382815 4.252857 2.487368 16 H 3.737867 4.785252 3.340560 4.211480 2.491639 6 7 8 9 10 6 C 0.000000 7 H 1.083306 0.000000 8 C 1.299541 2.077737 0.000000 9 H 2.004910 2.991715 1.068119 0.000000 10 H 2.139952 2.509570 1.096061 1.857548 0.000000 11 C 3.278552 4.360283 2.909288 1.949756 3.805637 12 H 3.565584 4.610691 3.387708 2.529786 4.328296 13 H 3.572676 4.609494 3.380231 2.542727 4.300988 14 C 3.105342 4.131468 2.215595 1.162624 2.811175 15 H 3.430850 4.357228 2.455501 1.677563 2.808081 16 H 3.400612 4.337712 2.415292 1.589670 2.788595 11 12 13 14 15 11 C 0.000000 12 H 1.017463 0.000000 13 H 1.015081 1.732637 0.000000 14 C 1.388732 2.124134 2.086965 0.000000 15 H 2.173854 3.111173 2.409547 1.174957 0.000000 16 H 2.174134 2.464120 3.088687 1.178672 2.119586 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 [SG(C6H6),X(H4)] 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 -1.214638 -0.927335 0.007567 2 1 0 -2.039037 -1.631204 0.014014 3 6 0 0.029180 -1.393999 0.008884 4 1 0 0.246498 -2.468867 0.014064 5 1 0 0.932781 -0.748907 -0.033249 6 6 0 -1.575292 0.458756 -0.019591 7 1 0 -2.629432 0.706712 -0.048870 8 6 0 -0.667582 1.388204 0.011973 9 1 0 0.341824 1.041212 0.051656 10 1 0 -0.844355 2.469879 0.002943 11 6 0 1.567895 -0.473547 -0.010035 12 1 0 1.544266 -1.042937 0.832858 13 1 0 1.581228 -0.965808 -0.897667 14 6 0 1.496500 0.913252 0.006424 15 1 0 1.549178 1.439141 -1.042951 16 1 0 1.500678 1.408784 1.075862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1031732 3.7298627 2.2268575 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 145.9681269307 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992975 -0.001577 0.001271 -0.118307 Ang= -13.59 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) = 0.773499418483 A.U. after 53 cycles NFock= 52 Conv=0.87D-08 -V/T= 1.0357 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 0.000069908 0.014746214 0.001156490 2 1 -0.007082762 0.015857418 -0.001101360 3 6 -0.108216268 0.188028286 -0.001284294 4 1 0.002716730 0.005539612 -0.000431781 5 1 -0.449737530 0.527167311 0.025549382 6 6 -0.024385964 0.037555514 -0.000555407 7 1 -0.014169058 0.009087105 0.001054749 8 6 -0.100558434 -0.023114664 0.001442436 9 1 -0.060534374 0.012040455 -0.004665213 10 1 -0.001156050 0.000466793 0.000259659 11 6 0.411234296 -0.664759030 -0.017946953 12 1 0.097234110 -0.005530906 -0.124605497 13 1 0.092319722 -0.004780244 0.124090563 14 6 0.123343997 -0.102766522 -0.001186442 15 1 0.016904013 -0.002300357 -0.039444492 16 1 0.022017662 -0.007236986 0.037668160 ------------------------------------------------------------------- Cartesian Forces: Max 0.664759030 RMS 0.160409314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.081092852 RMS 0.220178302 Search for a saddle point. Step number 2 out of a maximum of 72 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 --- -1.26843 -0.51841 -0.36693 -0.19006 -0.10175 Eigenvalues --- -0.08206 -0.03824 0.01447 0.04616 0.05095 Eigenvalues --- 0.06686 0.08113 0.08484 0.08999 0.09373 Eigenvalues --- 0.10298 0.10663 0.11473 0.12790 0.14548 Eigenvalues --- 0.16547 0.17717 0.21217 0.22929 0.27785 Eigenvalues --- 0.31448 0.34974 0.36520 0.38193 0.38728 Eigenvalues --- 0.39435 0.47035 0.51417 0.56929 0.60336 Eigenvalues --- 0.73107 0.75030 0.83686 0.89414 1.21198 Eigenvalues --- 1.85188 31.04589 Eigenvectors required to have negative eigenvalues: D17 D6 D4 D8 A22 1 0.33745 0.32970 0.31544 0.31447 -0.31259 D2 D3 D1 D14 D15 1 0.29978 0.24190 0.22624 0.21356 0.21110 RFO step: Lambda0=2.825202523D-05 Lambda=-7.91969211D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.12741705 RMS(Int)= 0.00575589 Iteration 2 RMS(Cart)= 0.00749660 RMS(Int)= 0.00006517 Iteration 3 RMS(Cart)= 0.00002907 RMS(Int)= 0.00006134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04851 0.01733 0.00000 0.00674 0.00674 2.05524 R2 2.51046 0.21580 0.00000 -0.01319 -0.01319 2.49727 R3 2.70703 0.11455 0.00000 0.05180 0.05180 2.75884 R4 2.07233 0.00596 0.00000 0.00363 0.00363 2.07595 R5 2.09956 0.36559 0.00000 0.09324 0.09324 2.19280 R6 1.30888 1.08109 0.00000 0.15039 0.15039 1.45927 R7 2.04715 0.01619 0.00000 0.00335 0.00335 2.05050 R8 2.45578 -0.03043 0.00000 -0.05374 -0.05374 2.40204 R9 2.01845 -0.06151 0.00000 -0.00952 -0.00952 2.00893 R10 2.07126 0.00037 0.00000 0.00327 0.00327 2.07453 R11 1.92273 0.13227 0.00000 0.01807 0.01807 1.94080 R12 1.91822 0.12937 0.00000 0.01942 0.01942 1.93764 R13 2.62432 0.00679 0.00000 0.00350 0.00350 2.62782 R14 2.22035 -0.03752 0.00000 -0.03415 -0.03415 2.18619 R15 2.22737 -0.03589 0.00000 -0.03006 -0.03006 2.19730 A1 2.07595 -0.28476 0.00000 0.01185 0.01184 2.08779 A2 2.02297 -0.28726 0.00000 0.00076 0.00076 2.02373 A3 2.18418 0.57201 0.00000 -0.01256 -0.01256 2.17161 A4 2.12922 -0.31405 0.00000 -0.03259 -0.03266 2.09656 A5 2.16213 0.62464 0.00000 0.05794 0.05788 2.22000 A6 1.99118 -0.31076 0.00000 -0.02610 -0.02616 1.96501 A7 2.05666 -0.13731 0.00000 0.04423 0.04419 2.10085 A8 2.11265 0.26527 0.00000 -0.10879 -0.10884 2.00381 A9 2.11371 -0.12799 0.00000 0.06428 0.06423 2.17794 A10 2.01379 0.00022 0.00000 -0.11759 -0.11772 1.89607 A11 2.20554 -0.00135 0.00000 0.04266 0.04253 2.24807 A12 2.06385 0.00113 0.00000 0.07497 0.07484 2.13869 A13 1.35307 -0.05382 0.00000 0.00996 0.00992 1.36299 A14 1.35916 -0.04307 0.00000 0.00110 0.00113 1.36029 A15 1.92865 0.27097 0.00000 -0.00286 -0.00288 1.92577 A16 2.04130 -0.05304 0.00000 -0.02270 -0.02279 2.01851 A17 2.15056 0.04522 0.00000 0.02095 0.02082 2.17138 A18 2.08899 0.02215 0.00000 0.00298 0.00302 2.09201 A19 2.01980 0.00664 0.00000 0.01703 0.01690 2.03670 A20 2.01573 0.00699 0.00000 0.01745 0.01731 2.03304 A21 2.24211 -0.01640 0.00000 -0.03162 -0.03176 2.21036 A22 2.96763 -0.26349 0.00000 -0.04856 -0.04856 2.91907 A23 2.99301 -0.44225 0.00000 -0.01656 -0.01655 2.97646 D1 0.00239 0.00263 0.00000 -0.00243 -0.00240 0.00000 D2 3.10258 -0.01021 0.00000 -0.02652 -0.02654 3.07603 D3 -3.12405 0.00603 0.00000 -0.00605 -0.00603 -3.13008 D4 -0.02387 -0.00681 0.00000 -0.03014 -0.03018 -0.05405 D5 -0.01796 -0.00491 0.00000 -0.00587 -0.00594 -0.02390 D6 3.10441 -0.00806 0.00000 -0.02195 -0.02186 3.08255 D7 3.10890 -0.00848 0.00000 -0.00225 -0.00234 3.10656 D8 -0.05192 -0.01163 0.00000 -0.01833 -0.01826 -0.07017 D9 2.09671 -0.05930 0.00000 0.03506 0.03505 2.13176 D10 -2.01049 0.06699 0.00000 0.01367 0.01371 -1.99678 D11 0.02868 0.00931 0.00000 0.01970 0.01960 0.04828 D12 -1.05328 -0.05785 0.00000 0.02569 0.02573 -1.02755 D13 1.12271 0.06844 0.00000 0.00430 0.00439 1.12710 D14 -3.12130 0.01076 0.00000 0.01033 0.01028 -3.11102 D15 0.00716 -0.00468 0.00000 0.04615 0.04622 0.05338 D16 -3.13295 0.00140 0.00000 0.01631 0.01639 -3.11657 D17 3.12890 -0.00783 0.00000 0.02923 0.02915 -3.12513 D18 -0.01121 -0.00176 0.00000 -0.00061 -0.00068 -0.01189 D19 -1.61475 -0.00580 0.00000 0.02007 0.02007 -1.59469 D20 1.63003 0.02102 0.00000 -0.00440 -0.00441 1.62562 D21 3.12843 -0.12911 0.00000 0.00207 0.00207 3.13050 D22 0.09003 -0.10229 0.00000 -0.02240 -0.02241 0.06762 D23 -0.08892 0.10021 0.00000 0.02085 0.02087 -0.06805 D24 -3.12732 0.12703 0.00000 -0.00362 -0.00361 -3.13093 Item Value Threshold Converged? Maximum Force 1.081093 0.000015 NO RMS Force 0.220178 0.000010 NO Maximum Displacement 0.604504 0.000060 NO RMS Displacement 0.129047 0.000040 NO Predicted change in Energy=-2.363194D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669845 1.456573 -0.020736 2 1 0 -1.005641 2.490915 -0.035805 3 6 0 0.624391 1.189771 -0.032332 4 1 0 1.355981 2.008900 -0.057058 5 1 0 1.126195 0.146100 0.041352 6 6 0 -1.720804 0.444305 0.025566 7 1 0 -2.764481 0.738505 0.065352 8 6 0 -1.307306 -0.756574 -0.025599 9 1 0 -0.244338 -0.749565 -0.039512 10 1 0 -1.891740 -1.685862 -0.028856 11 6 0 1.622308 -0.444980 0.012956 12 1 0 1.871747 0.081826 -0.832644 13 1 0 1.870291 0.000329 0.902652 14 6 0 0.934560 -1.653583 0.011582 15 1 0 0.733357 -2.138218 1.042613 16 1 0 0.693046 -2.111589 -1.029532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087589 0.000000 3 C 1.321501 2.085664 0.000000 4 H 2.100085 2.410405 1.098548 0.000000 5 H 2.224175 3.169990 1.160382 1.879497 0.000000 6 C 1.459913 2.168833 2.461506 3.452737 2.862617 7 H 2.215972 2.484893 3.420181 4.313594 3.935591 8 C 2.303129 3.261486 2.742218 3.839523 2.596388 9 H 2.246876 3.328709 2.125033 3.189115 1.639242 10 H 3.371646 4.269741 3.821020 4.919325 3.531140 11 C 2.978423 3.940554 1.915802 2.469282 0.772211 12 H 3.001469 3.836408 1.850389 2.140365 1.150587 13 H 3.070111 3.918508 1.959907 2.284713 1.147504 14 C 3.499747 4.576406 2.860559 3.687288 1.810102 15 H 4.002776 5.061223 3.498985 4.335381 2.524867 16 H 3.950560 5.005604 3.449362 4.285279 2.536053 6 7 8 9 10 6 C 0.000000 7 H 1.085080 0.000000 8 C 1.271105 2.089711 0.000000 9 H 1.899872 2.928561 1.063083 0.000000 10 H 2.137708 2.578392 1.097793 1.894915 0.000000 11 C 3.459390 4.543929 2.946390 1.892060 3.726938 12 H 3.711380 4.767834 3.385354 2.407922 4.234931 13 H 3.723218 4.767293 3.395832 2.433448 4.226562 14 C 3.384123 4.405438 2.414948 1.486493 2.826774 15 H 3.704959 4.633082 2.685950 2.013763 2.871203 16 H 3.670490 4.612624 2.616363 1.927158 2.804232 11 12 13 14 15 11 C 0.000000 12 H 1.027027 0.000000 13 H 1.025356 1.737210 0.000000 14 C 1.390583 2.145387 2.098815 0.000000 15 H 2.171977 3.121077 2.426024 1.156883 0.000000 16 H 2.174372 2.497833 3.095066 1.162762 2.072708 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 -1.357748 -0.822313 0.004377 2 1 0 -2.226222 -1.476966 0.010044 3 6 0 -0.144672 -1.346338 0.018763 4 1 0 -0.015461 -2.437119 0.036344 5 1 0 0.865445 -0.778857 -0.045381 6 6 0 -1.637638 0.610028 -0.033138 7 1 0 -2.661050 0.968077 -0.075884 8 6 0 -0.610345 1.356032 0.028949 9 1 0 0.256220 0.740395 0.043119 10 1 0 -0.555980 2.452419 0.040385 11 6 0 1.610721 -0.579541 -0.011522 12 1 0 1.508262 -1.160202 0.829383 13 1 0 1.563200 -1.080135 -0.905111 14 6 0 1.740702 0.804901 0.000513 15 1 0 1.859482 1.324683 -1.026180 16 1 0 1.799986 1.311095 1.045629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3585607 3.2616581 2.0899872 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 144.1382723511 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999058 -0.000361 0.000230 0.043403 Ang= -4.98 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) = 0.590556326357 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0274 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 -0.022129874 0.019294363 0.002933192 2 1 -0.005925459 0.012309047 -0.001309460 3 6 -0.075053171 0.152612203 0.000012197 4 1 0.003601760 0.001726268 -0.000750497 5 1 -0.366117406 0.391865234 0.024032655 6 6 -0.032190920 0.095729477 0.000201414 7 1 -0.009278694 0.008901791 0.000937701 8 6 -0.038908950 -0.095844932 -0.000581027 9 1 -0.012820500 -0.027918367 -0.004568580 10 1 0.002545890 0.001550345 0.000001875 11 6 0.326643181 -0.507822724 -0.015824908 12 1 0.083183276 -0.002877577 -0.105182858 13 1 0.079508995 -0.000948330 0.104423825 14 6 0.053181739 -0.056359440 -0.005855380 15 1 0.004895391 0.005058358 -0.039659368 16 1 0.008864741 0.002724284 0.041189218 ------------------------------------------------------------------- Cartesian Forces: Max 0.507822724 RMS 0.124975802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.784376830 RMS 0.129072135 Search for a saddle point. Step number 3 out of a maximum of 72 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 --- -1.26807 -0.41530 -0.21993 -0.11089 -0.08311 Eigenvalues --- -0.05108 0.01440 0.03413 0.04581 0.05144 Eigenvalues --- 0.08112 0.08468 0.08763 0.09325 0.10033 Eigenvalues --- 0.10467 0.11031 0.11477 0.14076 0.16278 Eigenvalues --- 0.17141 0.20995 0.21218 0.24217 0.31124 Eigenvalues --- 0.31812 0.34972 0.36600 0.38232 0.38877 Eigenvalues --- 0.40510 0.47994 0.56771 0.57647 0.60505 Eigenvalues --- 0.74724 0.79893 0.89339 1.09036 1.37808 Eigenvalues --- 1.77732 31.61174 Eigenvectors required to have negative eigenvalues: D17 D6 D8 D4 A22 1 0.33697 0.32984 0.31456 0.31305 -0.30815 D2 D3 D1 D14 D15 1 0.29725 0.24548 0.22968 0.21590 0.20903 RFO step: Lambda0=1.695285798D-04 Lambda=-4.68870184D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.08530979 RMS(Int)= 0.00339042 Iteration 2 RMS(Cart)= 0.01123597 RMS(Int)= 0.00102015 Iteration 3 RMS(Cart)= 0.00004604 RMS(Int)= 0.00101976 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00101976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05524 0.01355 0.00000 0.01099 0.01099 2.06624 R2 2.49727 0.11907 0.00000 -0.01066 -0.01066 2.48662 R3 2.75884 0.07732 0.00000 0.03473 0.03473 2.79357 R4 2.07595 0.00370 0.00000 -0.00261 -0.00261 2.07334 R5 2.19280 0.23348 0.00000 0.07323 0.07324 2.26605 R6 1.45927 0.78438 0.00000 0.16415 0.16414 1.62341 R7 2.05050 0.01137 0.00000 0.00630 0.00630 2.05680 R8 2.40204 0.09967 0.00000 0.06393 0.06393 2.46597 R9 2.00893 -0.01294 0.00000 0.03724 0.03724 2.04618 R10 2.07453 -0.00267 0.00000 -0.00448 -0.00448 2.07005 R11 1.94080 0.10771 0.00000 0.03459 0.03458 1.97538 R12 1.93764 0.10943 0.00000 0.04042 0.04042 1.97806 R13 2.62782 0.00912 0.00000 -0.02346 -0.02346 2.60436 R14 2.18619 -0.03832 0.00000 -0.04589 -0.04589 2.14030 R15 2.19730 -0.03979 0.00000 -0.03636 -0.03636 2.16094 A1 2.08779 -0.13447 0.00000 -0.00274 -0.00274 2.08505 A2 2.02373 -0.13809 0.00000 -0.01194 -0.01194 2.01179 A3 2.17161 0.27256 0.00000 0.01467 0.01467 2.18628 A4 2.09656 -0.12614 0.00000 0.01246 0.01179 2.10835 A5 2.22000 0.25543 0.00000 -0.00511 -0.00580 2.21421 A6 1.96501 -0.12935 0.00000 -0.01093 -0.01159 1.95343 A7 2.10085 -0.09482 0.00000 -0.02869 -0.02912 2.07172 A8 2.00381 0.17756 0.00000 0.03538 0.03493 2.03874 A9 2.17794 -0.08274 0.00000 -0.00851 -0.00898 2.16896 A10 1.89607 0.03661 0.00000 0.01385 0.01255 1.90862 A11 2.24807 -0.01687 0.00000 -0.01435 -0.01564 2.23243 A12 2.13869 -0.01964 0.00000 -0.00185 -0.00316 2.13553 A13 1.36299 0.01332 0.00000 0.06011 0.06343 1.42643 A14 1.36029 0.01217 0.00000 0.03267 0.03393 1.39422 A15 1.92577 0.07218 0.00000 -0.10575 -0.10418 1.82159 A16 2.01851 0.00480 0.00000 -0.06847 -0.07088 1.94763 A17 2.17138 -0.00003 0.00000 0.06400 0.06364 2.23501 A18 2.09201 0.00070 0.00000 0.00498 0.00768 2.09969 A19 2.03670 0.00793 0.00000 0.00614 0.00613 2.04283 A20 2.03304 0.00929 0.00000 0.00542 0.00541 2.03845 A21 2.21036 -0.01767 0.00000 -0.01103 -0.01104 2.19932 A22 2.91907 -0.07131 0.00000 -0.10491 -0.10500 2.81407 A23 2.97646 -0.14289 0.00000 0.06232 0.06319 3.03965 D1 0.00000 0.00065 0.00000 -0.00324 -0.00304 -0.00304 D2 3.07603 -0.00634 0.00000 -0.07669 -0.07690 2.99914 D3 -3.13008 0.00194 0.00000 -0.00204 -0.00184 -3.13192 D4 -0.05405 -0.00505 0.00000 -0.07549 -0.07569 -0.12974 D5 -0.02390 -0.00391 0.00000 -0.02047 -0.02062 -0.04453 D6 3.08255 -0.00542 0.00000 -0.07478 -0.07462 3.00792 D7 3.10656 -0.00526 0.00000 -0.02158 -0.02174 3.08482 D8 -0.07017 -0.00676 0.00000 -0.07589 -0.07574 -0.14591 D9 2.13176 -0.00911 0.00000 0.13867 0.13769 2.26945 D10 -1.99678 0.01450 0.00000 0.01402 0.01646 -1.98033 D11 0.04828 0.00194 0.00000 0.05701 0.05509 0.10337 D12 -1.02755 -0.00782 0.00000 0.11545 0.11480 -0.91275 D13 1.12710 0.01579 0.00000 -0.00921 -0.00644 1.12066 D14 -3.11102 0.00323 0.00000 0.03379 0.03220 -3.07882 D15 0.05338 -0.00299 0.00000 0.14568 0.14573 0.19911 D16 -3.11657 0.00095 0.00000 0.05155 0.05175 -3.06481 D17 -3.12513 -0.00450 0.00000 0.08822 0.08802 -3.03711 D18 -0.01189 -0.00056 0.00000 -0.00590 -0.00596 -0.01786 D19 -1.59469 0.00128 0.00000 0.02313 0.02168 -1.57301 D20 1.62562 0.00772 0.00000 0.01695 0.01550 1.64112 D21 3.13050 -0.06465 0.00000 -0.00414 -0.00306 3.12744 D22 0.06762 -0.05822 0.00000 -0.01032 -0.00924 0.05838 D23 -0.06805 0.05648 0.00000 0.00513 0.00550 -0.06255 D24 -3.13093 0.06291 0.00000 -0.00105 -0.00068 -3.13161 Item Value Threshold Converged? Maximum Force 0.784377 0.000015 NO RMS Force 0.129072 0.000010 NO Maximum Displacement 0.288002 0.000060 NO RMS Displacement 0.087287 0.000040 NO Predicted change in Energy=-1.765447D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689154 1.466140 -0.031651 2 1 0 -1.039743 2.501554 -0.054933 3 6 0 0.602820 1.219269 -0.068357 4 1 0 1.330009 2.038892 -0.124792 5 1 0 1.136872 0.156743 0.085808 6 6 0 -1.751629 0.442027 0.056025 7 1 0 -2.787053 0.768380 0.133686 8 6 0 -1.380951 -0.802878 -0.069139 9 1 0 -0.300975 -0.862545 -0.018855 10 1 0 -2.016559 -1.694502 -0.100205 11 6 0 1.714026 -0.476381 0.022204 12 1 0 2.024151 0.092777 -0.797912 13 1 0 2.014431 -0.043933 0.926867 14 6 0 0.958449 -1.628960 0.019455 15 1 0 0.740915 -2.104533 1.024090 16 1 0 0.672111 -2.055199 -1.002292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093407 0.000000 3 C 1.315861 2.083855 0.000000 4 H 2.100890 2.415505 1.097165 0.000000 5 H 2.250041 3.202436 1.199141 1.903717 0.000000 6 C 1.478292 2.181913 2.482541 3.475510 2.902707 7 H 2.217067 2.468311 3.425692 4.316389 3.971596 8 C 2.372431 3.322032 2.832742 3.927857 2.698946 9 H 2.360851 3.444451 2.270076 3.330115 1.765589 10 H 3.428755 4.308492 3.918192 5.013816 3.661398 11 C 3.090560 4.056759 2.029337 2.548662 0.859069 12 H 3.136129 3.967578 1.954844 2.173083 1.253921 13 H 3.241674 4.095292 2.139812 2.431580 1.231975 14 C 3.506687 4.589058 2.871688 3.689445 1.795821 15 H 3.988657 5.054806 3.501452 4.339923 2.480025 16 H 3.898078 4.959025 3.405757 4.238445 2.508516 6 7 8 9 10 6 C 0.000000 7 H 1.088412 0.000000 8 C 1.304935 2.118281 0.000000 9 H 1.952412 2.977209 1.082792 0.000000 10 H 2.158553 2.591169 1.095425 1.908402 0.000000 11 C 3.585440 4.671357 3.113491 2.052081 3.926330 12 H 3.886863 4.946919 3.595557 2.631688 4.473086 13 H 3.895861 4.933887 3.618929 2.631658 4.475281 14 C 3.410989 4.448492 2.482550 1.474791 2.978135 15 H 3.692545 4.636055 2.718781 1.927642 3.005965 16 H 3.637401 4.607479 2.579563 1.826600 2.858812 11 12 13 14 15 11 C 0.000000 12 H 1.045327 0.000000 13 H 1.046743 1.730216 0.000000 14 C 1.378166 2.183618 2.109693 0.000000 15 H 2.145134 3.129626 2.424328 1.132600 0.000000 16 H 2.151243 2.546289 3.093327 1.143519 2.028150 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 -1.318330 -0.914253 0.003736 2 1 0 -2.153551 -1.619844 0.013003 3 6 0 -0.084910 -1.370711 0.046298 4 1 0 0.113867 -2.448676 0.093730 5 1 0 0.922498 -0.735391 -0.093110 6 6 0 -1.698292 0.512311 -0.073008 7 1 0 -2.752763 0.768587 -0.157007 8 6 0 -0.738907 1.385411 0.068888 9 1 0 0.217028 0.879060 0.021624 10 1 0 -0.822815 2.476841 0.110065 11 6 0 1.743173 -0.492132 -0.020186 12 1 0 1.707809 -1.147764 0.793205 13 1 0 1.784612 -1.008608 -0.929695 14 6 0 1.691581 0.884975 -0.004227 15 1 0 1.759433 1.414477 -1.003130 16 1 0 1.657994 1.387708 1.022305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1601245 3.1087255 1.9979544 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 142.3471975229 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 -0.000331 0.001177 -0.031651 Ang= -3.63 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) = 0.444201319069 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0207 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 -0.037552209 -0.000765818 0.007180651 2 1 -0.005530325 0.007845217 -0.002297408 3 6 -0.048191969 0.105467264 0.002768910 4 1 0.003207840 0.000685795 -0.001770763 5 1 -0.281833043 0.284565476 0.029472866 6 6 -0.000968019 0.054082462 -0.006925629 7 1 -0.006061174 0.006128290 0.000661436 8 6 -0.033659860 -0.032171205 0.006371461 9 1 -0.020494011 -0.016923822 -0.006141822 10 1 0.002324024 0.001757473 -0.000377827 11 6 0.235891316 -0.340859835 -0.017639572 12 1 0.066652804 -0.007744999 -0.078625068 13 1 0.062559986 -0.004867865 0.075617053 14 6 0.049581040 -0.051285805 -0.011522430 15 1 0.003918874 -0.001645768 -0.025722826 16 1 0.010154726 -0.004266859 0.028950968 ------------------------------------------------------------------- Cartesian Forces: Max 0.340859835 RMS 0.089169159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.592186609 RMS 0.101069981 Search for a saddle point. Step number 4 out of a maximum of 72 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 --- -1.26750 -0.27630 -0.12408 -0.08597 -0.05723 Eigenvalues --- -0.00547 0.01433 0.04349 0.05089 0.07297 Eigenvalues --- 0.08106 0.08524 0.08738 0.09332 0.10120 Eigenvalues --- 0.10581 0.11264 0.11556 0.15757 0.16527 Eigenvalues --- 0.17115 0.21133 0.21257 0.25841 0.31217 Eigenvalues --- 0.31805 0.35094 0.36667 0.38207 0.39153 Eigenvalues --- 0.41286 0.47966 0.56781 0.58438 0.60259 Eigenvalues --- 0.74856 0.80206 0.89382 1.10155 1.40199 Eigenvalues --- 1.72054 31.72131 Eigenvectors required to have negative eigenvalues: D17 D6 D8 D4 A22 1 0.33583 0.33104 0.31606 0.31451 -0.30928 D2 D3 D1 D5 D15 1 0.29896 0.24524 0.22969 0.20907 0.20623 RFO step: Lambda0=1.571903641D-04 Lambda=-2.77190273D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.17021864 RMS(Int)= 0.01222024 Iteration 2 RMS(Cart)= 0.02973310 RMS(Int)= 0.00096071 Iteration 3 RMS(Cart)= 0.00042027 RMS(Int)= 0.00092193 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00092193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06624 0.00925 0.00000 0.01048 0.01048 2.07672 R2 2.48662 0.10379 0.00000 -0.00463 -0.00463 2.48199 R3 2.79357 0.03300 0.00000 0.00355 0.00355 2.79711 R4 2.07334 0.00273 0.00000 -0.00238 -0.00238 2.07096 R5 2.26605 0.17658 0.00000 0.07386 0.07387 2.33992 R6 1.62341 0.59219 0.00000 0.19363 0.19361 1.81702 R7 2.05680 0.00765 0.00000 0.00865 0.00865 2.06545 R8 2.46597 0.03045 0.00000 0.01897 0.01897 2.48494 R9 2.04618 -0.01979 0.00000 0.03158 0.03158 2.07776 R10 2.07005 -0.00277 0.00000 -0.00092 -0.00092 2.06913 R11 1.97538 0.07855 0.00000 0.04039 0.04039 2.01577 R12 1.97806 0.08130 0.00000 0.03856 0.03856 2.01661 R13 2.60436 0.01295 0.00000 -0.00353 -0.00353 2.60082 R14 2.14030 -0.02288 0.00000 -0.00772 -0.00772 2.13259 R15 2.16094 -0.02682 0.00000 -0.07811 -0.07811 2.08283 A1 2.08505 -0.10893 0.00000 0.00971 0.00735 2.09240 A2 2.01179 -0.11424 0.00000 -0.00373 -0.00602 2.00577 A3 2.18628 0.22317 0.00000 -0.00731 -0.00962 2.17667 A4 2.10835 -0.10972 0.00000 0.01263 0.01247 2.12082 A5 2.21421 0.22419 0.00000 -0.00042 -0.00057 2.21363 A6 1.95343 -0.11394 0.00000 -0.01616 -0.01633 1.93710 A7 2.07172 -0.06861 0.00000 -0.01585 -0.01598 2.05574 A8 2.03874 0.12982 0.00000 0.01463 0.01449 2.05323 A9 2.16896 -0.06106 0.00000 -0.00133 -0.00148 2.16748 A10 1.90862 0.02484 0.00000 0.05083 0.04784 1.95646 A11 2.23243 -0.01113 0.00000 -0.02497 -0.02797 2.20446 A12 2.13553 -0.01314 0.00000 -0.01045 -0.01345 2.12209 A13 1.42643 -0.00337 0.00000 0.04416 0.04423 1.47066 A14 1.39422 -0.00208 0.00000 0.05911 0.05916 1.45338 A15 1.82159 0.08367 0.00000 -0.02263 -0.02269 1.79890 A16 1.94763 -0.00756 0.00000 0.00945 0.00772 1.95535 A17 2.23501 0.00773 0.00000 -0.06022 -0.06168 2.17333 A18 2.09969 0.00371 0.00000 0.05402 0.05409 2.15378 A19 2.04283 0.00721 0.00000 -0.00965 -0.00968 2.03315 A20 2.03845 0.00823 0.00000 0.05124 0.05122 2.08967 A21 2.19932 -0.01611 0.00000 -0.04079 -0.04082 2.15850 A22 2.81407 -0.07039 0.00000 -0.09002 -0.09032 2.72375 A23 3.03965 -0.14776 0.00000 0.05896 0.05928 3.09893 D1 -0.00304 0.00041 0.00000 0.05304 0.05281 0.04977 D2 2.99914 -0.00486 0.00000 0.01383 0.01374 3.01288 D3 -3.13192 0.00118 0.00000 0.18572 0.18581 -2.94611 D4 -0.12974 -0.00409 0.00000 0.14651 0.14674 0.01700 D5 -0.04453 -0.00431 0.00000 -0.05052 -0.05089 -0.09542 D6 3.00792 -0.00564 0.00000 -0.08068 -0.08093 2.92699 D7 3.08482 -0.00515 0.00000 -0.17817 -0.17792 2.90690 D8 -0.14591 -0.00647 0.00000 -0.20833 -0.20796 -0.35387 D9 2.26945 -0.00814 0.00000 0.11217 0.11202 2.38147 D10 -1.98033 0.01927 0.00000 0.07453 0.07555 -1.90478 D11 0.10337 0.00724 0.00000 0.17548 0.17472 0.27809 D12 -0.91275 -0.00819 0.00000 0.11798 0.11776 -0.79499 D13 1.12066 0.01923 0.00000 0.08034 0.08128 1.20195 D14 -3.07882 0.00720 0.00000 0.18130 0.18046 -2.89837 D15 0.19911 -0.00315 0.00000 -0.12702 -0.12695 0.07217 D16 -3.06481 0.00152 0.00000 0.01533 0.01536 -3.04946 D17 -3.03711 -0.00418 0.00000 -0.15979 -0.15982 3.08625 D18 -0.01786 0.00049 0.00000 -0.01744 -0.01752 -0.03537 D19 -1.57301 0.00225 0.00000 -0.08016 -0.08047 -1.65348 D20 1.64112 0.01227 0.00000 -0.08948 -0.08980 1.55132 D21 3.12744 -0.06119 0.00000 -0.10368 -0.10365 3.02379 D22 0.05838 -0.05117 0.00000 -0.11300 -0.11297 -0.05459 D23 -0.06255 0.04831 0.00000 -0.01140 -0.01111 -0.07366 D24 -3.13161 0.05833 0.00000 -0.02072 -0.02043 3.13115 Item Value Threshold Converged? Maximum Force 0.592187 0.000015 NO RMS Force 0.101070 0.000010 NO Maximum Displacement 0.488583 0.000060 NO RMS Displacement 0.177735 0.000040 NO Predicted change in Energy=-1.543709D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735190 1.483826 -0.169530 2 1 0 -1.096598 2.511950 -0.311091 3 6 0 0.555222 1.245660 -0.113233 4 1 0 1.290059 2.057442 -0.158253 5 1 0 1.099893 0.169422 0.166517 6 6 0 -1.789862 0.486078 0.118684 7 1 0 -2.810971 0.849970 0.258496 8 6 0 -1.461058 -0.785440 0.053177 9 1 0 -0.388909 -0.925661 -0.146169 10 1 0 -2.141045 -1.637170 0.158342 11 6 0 1.782877 -0.506092 0.124785 12 1 0 2.196698 0.111361 -0.640300 13 1 0 2.021193 -0.147523 1.101224 14 6 0 1.066898 -1.658763 -0.105245 15 1 0 0.792156 -2.270306 0.802546 16 1 0 0.846358 -1.967902 -1.139949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098951 0.000000 3 C 1.313413 2.090728 0.000000 4 H 2.104946 2.434352 1.095903 0.000000 5 H 2.282130 3.246555 1.238231 1.925165 0.000000 6 C 1.480169 2.183913 2.475917 3.468687 2.907446 7 H 2.212204 2.454727 3.409693 4.295360 3.970701 8 C 2.392917 3.337410 2.866783 3.961733 2.735522 9 H 2.434355 3.513573 2.367933 3.423154 1.874436 10 H 3.438684 4.304234 3.956554 5.052016 3.710461 11 C 3.222896 4.194037 2.152308 2.625774 0.961524 12 H 3.271276 4.088643 2.063705 2.200362 1.362830 13 H 3.445832 4.334518 2.359012 2.642481 1.350157 14 C 3.623192 4.702971 2.949162 3.723277 1.848568 15 H 4.167880 5.260946 3.640990 4.460991 2.539981 16 H 3.918856 4.952894 3.386132 4.167012 2.517794 6 7 8 9 10 6 C 0.000000 7 H 1.092990 0.000000 8 C 1.314976 2.130489 0.000000 9 H 2.006446 3.030347 1.099502 0.000000 10 H 2.152460 2.577730 1.094936 1.915451 0.000000 11 C 3.707952 4.791683 3.256729 2.228477 4.083826 12 H 4.075430 5.141023 3.829405 2.829301 4.744597 13 H 3.986348 5.005496 3.692075 2.823133 4.520210 14 C 3.579325 4.632916 2.679245 1.630486 3.218826 15 H 3.838247 4.797357 2.800599 2.025597 3.069126 16 H 3.815211 4.824117 2.854109 1.897301 3.274068 11 12 13 14 15 11 C 0.000000 12 H 1.066701 0.000000 13 H 1.067146 1.769387 0.000000 14 C 1.376296 2.167043 2.156408 0.000000 15 H 2.133855 3.118795 2.471021 1.128517 0.000000 16 H 2.147907 2.529111 3.117190 1.102187 1.966639 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 -1.355854 -0.917951 0.111155 2 1 0 -2.192607 -1.622544 0.216449 3 6 0 -0.124775 -1.369967 0.039191 4 1 0 0.091690 -2.444272 0.035277 5 1 0 0.894690 -0.711256 -0.205772 6 6 0 -1.751094 0.490650 -0.113636 7 1 0 -2.814113 0.706291 -0.248244 8 6 0 -0.818867 1.411229 -0.001177 9 1 0 0.173435 0.974740 0.182453 10 1 0 -0.967505 2.494605 -0.056754 11 6 0 1.826802 -0.482125 -0.149252 12 1 0 1.863524 -1.259074 0.580715 13 1 0 1.852639 -0.866332 -1.144500 14 6 0 1.799579 0.862421 0.143402 15 1 0 1.879999 1.569886 -0.732141 16 1 0 1.763500 1.192409 1.194412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1056784 2.8256163 1.8821350 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 140.2191482008 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008928 -0.000440 -0.001397 Ang= -1.04 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) = 0.315641930327 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0147 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 -0.038806249 -0.001406023 0.017879941 2 1 -0.003772046 0.003495478 -0.004692091 3 6 -0.019366789 0.060684527 0.006117253 4 1 0.003143913 -0.000532488 -0.005789189 5 1 -0.207610942 0.195281594 0.008938634 6 6 0.005457799 0.038470239 -0.017247195 7 1 -0.002489478 0.003834654 0.003526946 8 6 -0.012188368 -0.019960113 0.001783144 9 1 -0.019827988 -0.016531061 -0.003528094 10 1 0.002943993 0.000622155 0.001597641 11 6 0.153362981 -0.217068437 -0.013846457 12 1 0.055315634 -0.005009008 -0.046860875 13 1 0.037259838 -0.011414032 0.051449976 14 6 0.040645113 -0.025177351 0.015785864 15 1 0.002240510 0.003126795 -0.021842581 16 1 0.003692079 -0.008416927 0.006727084 ------------------------------------------------------------------- Cartesian Forces: Max 0.217068437 RMS 0.060181501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.394122991 RMS 0.063785591 Search for a saddle point. Step number 5 out of a maximum of 72 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 --- -1.26652 -0.17423 -0.09293 -0.05888 -0.01558 Eigenvalues --- 0.01021 0.01873 0.04356 0.05008 0.07312 Eigenvalues --- 0.08143 0.08553 0.08844 0.09393 0.10081 Eigenvalues --- 0.10703 0.11304 0.11659 0.15603 0.16551 Eigenvalues --- 0.17148 0.21145 0.21286 0.26205 0.31166 Eigenvalues --- 0.31864 0.35111 0.36664 0.38181 0.39164 Eigenvalues --- 0.41423 0.47991 0.56716 0.58410 0.60040 Eigenvalues --- 0.74536 0.80222 0.89118 1.09959 1.39722 Eigenvalues --- 1.69073 31.64911 Eigenvectors required to have negative eigenvalues: D17 D6 D8 D4 A22 1 -0.34266 -0.33306 -0.32260 -0.30955 0.30649 D2 D3 D1 D15 D5 1 -0.29867 -0.23835 -0.22748 -0.21184 -0.21093 RFO step: Lambda0=3.746996134D-04 Lambda=-1.74603049D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.08466167 RMS(Int)= 0.00637567 Iteration 2 RMS(Cart)= 0.01391187 RMS(Int)= 0.00165200 Iteration 3 RMS(Cart)= 0.00010177 RMS(Int)= 0.00165065 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00165065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07672 0.00512 0.00000 0.00778 0.00778 2.08450 R2 2.48199 0.06905 0.00000 0.01239 0.01239 2.49438 R3 2.79711 0.01156 0.00000 -0.02695 -0.02695 2.77016 R4 2.07096 0.00195 0.00000 -0.00531 -0.00531 2.06565 R5 2.33992 0.09647 0.00000 0.04801 0.04809 2.38800 R6 1.81702 0.39412 0.00000 0.13255 0.13246 1.94948 R7 2.06545 0.00405 0.00000 0.00663 0.00663 2.07209 R8 2.48494 0.02742 0.00000 0.02522 0.02522 2.51017 R9 2.07776 -0.01659 0.00000 0.00689 0.00689 2.08465 R10 2.06913 -0.00216 0.00000 -0.00393 -0.00393 2.06520 R11 2.01577 0.05244 0.00000 0.03034 0.03034 2.04611 R12 2.01661 0.05156 0.00000 0.04128 0.04128 2.05789 R13 2.60082 0.00117 0.00000 0.00834 0.00834 2.60916 R14 2.13259 -0.01981 0.00000 -0.02639 -0.02639 2.10620 R15 2.08283 -0.00469 0.00000 -0.05343 -0.05343 2.02940 A1 2.09240 -0.06148 0.00000 0.01095 0.01036 2.10276 A2 2.00577 -0.06445 0.00000 0.00690 0.00630 2.01207 A3 2.17667 0.12647 0.00000 -0.01012 -0.01071 2.16596 A4 2.12082 -0.05840 0.00000 0.01957 0.01924 2.14006 A5 2.21363 0.12279 0.00000 0.00877 0.00842 2.22206 A6 1.93710 -0.06321 0.00000 -0.03476 -0.03500 1.90210 A7 2.05574 -0.04422 0.00000 -0.00872 -0.00875 2.04700 A8 2.05323 0.08559 0.00000 0.01336 0.01334 2.06656 A9 2.16748 -0.04099 0.00000 -0.00621 -0.00624 2.16124 A10 1.95646 0.02491 0.00000 0.02128 0.01971 1.97617 A11 2.20446 -0.01078 0.00000 -0.01068 -0.01224 2.19223 A12 2.12209 -0.01421 0.00000 -0.00878 -0.01035 2.11174 A13 1.47066 0.00929 0.00000 0.07192 0.07856 1.54922 A14 1.45338 -0.00200 0.00000 0.00886 0.00655 1.45993 A15 1.79890 0.04872 0.00000 0.05441 0.05623 1.85513 A16 1.95535 -0.00254 0.00000 0.07570 0.07172 2.02707 A17 2.17333 0.00351 0.00000 -0.15226 -0.15543 2.01790 A18 2.15378 -0.00344 0.00000 0.07152 0.06944 2.22323 A19 2.03315 0.00867 0.00000 0.01091 0.01087 2.04402 A20 2.08967 0.00312 0.00000 0.05857 0.05853 2.14820 A21 2.15850 -0.01209 0.00000 -0.06864 -0.06868 2.08982 A22 2.72375 -0.02352 0.00000 0.07176 0.07138 2.79512 A23 3.09893 -0.08673 0.00000 0.03575 0.03553 3.13445 D1 0.04977 -0.00125 0.00000 -0.02709 -0.02657 0.02320 D2 3.01288 0.00062 0.00000 -0.07919 -0.07961 2.93327 D3 -2.94611 0.00004 0.00000 -0.09484 -0.09443 -3.04053 D4 0.01700 0.00191 0.00000 -0.14694 -0.14747 -0.13046 D5 -0.09542 -0.00836 0.00000 -0.01250 -0.01247 -0.10788 D6 2.92699 -0.00790 0.00000 -0.02673 -0.02669 2.90030 D7 2.90690 -0.01035 0.00000 0.05264 0.05260 2.95951 D8 -0.35387 -0.00988 0.00000 0.03841 0.03837 -0.31550 D9 2.38147 -0.00024 0.00000 0.08768 0.08799 2.46947 D10 -1.90478 0.01280 0.00000 0.13538 0.13639 -1.76839 D11 0.27809 0.00676 0.00000 0.22132 0.21900 0.49709 D12 -0.79499 -0.00005 0.00000 0.02439 0.02542 -0.76956 D13 1.20195 0.01299 0.00000 0.07209 0.07382 1.27576 D14 -2.89837 0.00696 0.00000 0.15803 0.15643 -2.74194 D15 0.07217 -0.00718 0.00000 0.13886 0.13880 0.21097 D16 -3.04946 -0.00238 0.00000 0.03515 0.03521 -3.01425 D17 3.08625 -0.00610 0.00000 0.12357 0.12351 -3.07342 D18 -0.03537 -0.00129 0.00000 0.01986 0.01992 -0.01545 D19 -1.65348 0.00463 0.00000 -0.05457 -0.05896 -1.71244 D20 1.55132 0.01001 0.00000 -0.06611 -0.07050 1.48082 D21 3.02379 -0.04173 0.00000 -0.14263 -0.13929 2.88450 D22 -0.05459 -0.03635 0.00000 -0.15418 -0.15084 -0.20543 D23 -0.07366 0.03360 0.00000 0.00928 0.01033 -0.06333 D24 3.13115 0.03898 0.00000 -0.00226 -0.00122 3.12993 Item Value Threshold Converged? Maximum Force 0.394123 0.000015 NO RMS Force 0.063786 0.000010 NO Maximum Displacement 0.302311 0.000060 NO RMS Displacement 0.087876 0.000040 NO Predicted change in Energy=-8.134759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787690 1.531445 -0.143636 2 1 0 -1.170747 2.557592 -0.274206 3 6 0 0.510481 1.293557 -0.165447 4 1 0 1.252761 2.086340 -0.289437 5 1 0 1.099757 0.227861 0.172084 6 6 0 -1.804813 0.515007 0.141307 7 1 0 -2.831723 0.863301 0.303978 8 6 0 -1.466187 -0.765008 0.034835 9 1 0 -0.378061 -0.920883 -0.058038 10 1 0 -2.151889 -1.612798 0.108355 11 6 0 1.796546 -0.532733 0.186848 12 1 0 2.307835 -0.048615 -0.635695 13 1 0 2.016767 -0.148261 1.181626 14 6 0 1.113925 -1.689612 -0.132557 15 1 0 0.794786 -2.341146 0.713541 16 1 0 0.925972 -1.999195 -1.143558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103068 0.000000 3 C 1.319967 2.106215 0.000000 4 H 2.119576 2.468947 1.093095 0.000000 5 H 2.315483 3.283596 1.263677 1.921029 0.000000 6 C 1.465906 2.178726 2.461874 3.464590 2.918891 7 H 2.196553 2.442081 3.402324 4.304762 3.984685 8 C 2.401231 3.349995 2.860947 3.953228 2.754758 9 H 2.487777 3.574194 2.388470 3.428777 1.885872 10 H 3.436685 4.301296 3.950959 5.043164 3.737016 11 C 3.323902 4.309003 2.261285 2.717000 1.031619 12 H 3.510126 4.361596 2.291951 2.406472 1.479324 13 H 3.527422 4.427339 2.482406 2.782296 1.414761 14 C 3.740518 4.824783 3.043768 3.781759 1.941575 15 H 4.270356 5.369972 3.750268 4.562711 2.643101 16 H 4.049926 5.090806 3.459993 4.186634 2.592469 6 7 8 9 10 6 C 0.000000 7 H 1.096501 0.000000 8 C 1.328323 2.142083 0.000000 9 H 2.033995 3.055294 1.103150 0.000000 10 H 2.156177 2.575172 1.092859 1.911256 0.000000 11 C 3.750949 4.835649 3.274521 2.222509 4.094245 12 H 4.223183 5.303737 3.899496 2.882460 4.784288 13 H 4.015801 5.030047 3.718396 2.805158 4.546918 14 C 3.668021 4.719753 2.745886 1.680036 3.275589 15 H 3.904225 4.856726 2.838459 1.997011 3.095098 16 H 3.928012 4.940599 2.938410 2.010376 3.345118 11 12 13 14 15 11 C 0.000000 12 H 1.082757 0.000000 13 H 1.088990 1.843178 0.000000 14 C 1.380710 2.090799 2.217648 0.000000 15 H 2.133374 3.060303 2.553641 1.114553 0.000000 16 H 2.162958 2.443815 3.165796 1.073913 1.892870 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 -1.450189 -0.869297 0.091121 2 1 0 -2.330785 -1.526331 0.189187 3 6 0 -0.231996 -1.377541 0.093860 4 1 0 -0.041715 -2.451256 0.169920 5 1 0 0.843752 -0.790240 -0.213910 6 6 0 -1.748621 0.548648 -0.130804 7 1 0 -2.799007 0.823148 -0.284601 8 6 0 -0.767775 1.431793 0.018991 9 1 0 0.229366 0.965946 0.094073 10 1 0 -0.880810 2.518510 -0.005707 11 6 0 1.842437 -0.531653 -0.213731 12 1 0 2.004866 -1.252718 0.577499 13 1 0 1.820924 -0.928530 -1.227597 14 6 0 1.899071 0.794516 0.166306 15 1 0 1.989050 1.552314 -0.646021 16 1 0 1.906801 1.110362 1.192694 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0846005 2.6775521 1.8196823 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 139.0098327547 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.000479 -0.001495 0.020536 Ang= -2.36 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) = 0.253412894089 A.U. after 14 cycles NFock= 13 Conv=0.16D-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 -0.020336263 -0.000996380 0.013891584 2 1 -0.001814252 0.000685889 -0.004016391 3 6 -0.002992311 0.034041667 0.009715393 4 1 0.002181834 0.000372042 -0.005306646 5 1 -0.154261498 0.161268978 -0.013934453 6 6 0.000863991 0.016928571 -0.015965588 7 1 -0.001421087 0.001458276 0.001560425 8 6 -0.010052447 -0.002826080 0.009502231 9 1 -0.020979458 -0.013551848 -0.006443741 10 1 0.001732009 -0.000271227 0.000884893 11 6 0.105883156 -0.167180337 -0.014543619 12 1 0.038004720 0.000873444 -0.022979514 13 1 0.023913562 -0.016278636 0.029261396 14 6 0.036961976 -0.007519215 0.042424502 15 1 0.000134514 0.000556201 -0.011293093 16 1 0.002181552 -0.007561346 -0.012757380 ------------------------------------------------------------------- Cartesian Forces: Max 0.167180337 RMS 0.045632551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.285807592 RMS 0.048899700 Search for a saddle point. Step number 6 out of a maximum of 72 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 --- -1.26674 -0.11950 -0.06331 -0.02274 0.00232 Eigenvalues --- 0.01342 0.02454 0.04407 0.05606 0.07342 Eigenvalues --- 0.08190 0.08548 0.08996 0.10042 0.10315 Eigenvalues --- 0.10898 0.11343 0.11721 0.15050 0.16524 Eigenvalues --- 0.17148 0.21232 0.21501 0.26385 0.31145 Eigenvalues --- 0.31914 0.35112 0.36683 0.38198 0.39182 Eigenvalues --- 0.41390 0.48059 0.56845 0.58383 0.59825 Eigenvalues --- 0.74880 0.80224 0.88861 1.09728 1.39078 Eigenvalues --- 1.67737 31.55198 Eigenvectors required to have negative eigenvalues: D17 D6 D8 D4 A22 1 -0.34018 -0.33351 -0.32203 -0.31344 0.30837 D2 D3 D1 D5 D15 1 -0.30143 -0.23832 -0.22631 -0.21108 -0.20896 RFO step: Lambda0=2.085116099D-04 Lambda=-1.32987408D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.09420451 RMS(Int)= 0.00640620 Iteration 2 RMS(Cart)= 0.01127976 RMS(Int)= 0.00125193 Iteration 3 RMS(Cart)= 0.00012039 RMS(Int)= 0.00125076 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00125076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08450 0.00174 0.00000 0.00091 0.00091 2.08541 R2 2.49438 0.05140 0.00000 -0.00132 -0.00132 2.49306 R3 2.77016 0.01748 0.00000 -0.01220 -0.01220 2.75796 R4 2.06565 0.00235 0.00000 0.00151 0.00151 2.06716 R5 2.38800 0.05340 0.00000 -0.02144 -0.02168 2.36632 R6 1.94948 0.28581 0.00000 0.10813 0.10841 2.05789 R7 2.07209 0.00203 0.00000 0.00549 0.00549 2.07758 R8 2.51017 0.00826 0.00000 -0.00784 -0.00784 2.50233 R9 2.08465 -0.01824 0.00000 0.02238 0.02238 2.10703 R10 2.06520 -0.00082 0.00000 0.00752 0.00752 2.07272 R11 2.04611 0.03585 0.00000 0.01654 0.01654 2.06265 R12 2.05789 0.02582 0.00000 0.00722 0.00722 2.06512 R13 2.60916 -0.01150 0.00000 -0.00437 -0.00437 2.60479 R14 2.10620 -0.00894 0.00000 -0.01990 -0.01990 2.08630 R15 2.02940 0.01381 0.00000 0.02614 0.02614 2.05554 A1 2.10276 -0.05655 0.00000 0.01380 0.01379 2.11656 A2 2.01207 -0.05795 0.00000 0.00746 0.00745 2.01952 A3 2.16596 0.11462 0.00000 -0.02093 -0.02093 2.14503 A4 2.14006 -0.04982 0.00000 0.01512 0.01518 2.15524 A5 2.22206 0.10314 0.00000 -0.04456 -0.04439 2.17767 A6 1.90210 -0.05168 0.00000 0.02136 0.02099 1.92309 A7 2.04700 -0.03762 0.00000 -0.01051 -0.01068 2.03632 A8 2.06656 0.07568 0.00000 0.03165 0.03147 2.09803 A9 2.16124 -0.03766 0.00000 -0.01699 -0.01718 2.14406 A10 1.97617 0.02257 0.00000 0.12552 0.12525 2.10142 A11 2.19223 -0.00959 0.00000 -0.06139 -0.06166 2.13057 A12 2.11174 -0.01245 0.00000 -0.06104 -0.06131 2.05042 A13 1.54922 0.00049 0.00000 0.04744 0.04680 1.59602 A14 1.45993 -0.00393 0.00000 0.07144 0.07308 1.53301 A15 1.85513 0.04641 0.00000 0.00113 0.00138 1.85651 A16 2.02707 -0.00432 0.00000 0.00604 0.00465 2.03172 A17 2.01790 0.01019 0.00000 0.06708 0.06484 2.08274 A18 2.22323 -0.01438 0.00000 -0.09543 -0.10019 2.12304 A19 2.04402 0.00912 0.00000 0.02963 0.02960 2.07361 A20 2.14820 -0.00381 0.00000 0.00807 0.00803 2.15623 A21 2.08982 -0.00545 0.00000 -0.03700 -0.03704 2.05278 A22 2.79512 -0.03597 0.00000 -0.15184 -0.15211 2.64302 A23 3.13445 -0.07525 0.00000 0.01683 0.01842 3.15288 D1 0.02320 -0.00231 0.00000 0.00872 0.00665 0.02985 D2 2.93327 0.00015 0.00000 -0.03698 -0.03490 2.89837 D3 -3.04053 -0.00157 0.00000 0.00305 0.00098 -3.03956 D4 -0.13046 0.00089 0.00000 -0.04265 -0.04058 -0.17104 D5 -0.10788 -0.00675 0.00000 -0.02767 -0.02773 -0.13561 D6 2.90030 -0.00672 0.00000 0.00374 0.00380 2.90410 D7 2.95951 -0.00789 0.00000 -0.02193 -0.02199 2.93751 D8 -0.31550 -0.00786 0.00000 0.00948 0.00954 -0.30596 D9 2.46947 0.00541 0.00000 0.12006 0.12148 2.59095 D10 -1.76839 0.01106 0.00000 0.10175 0.10089 -1.66750 D11 0.49709 0.00341 0.00000 0.06084 0.06414 0.56123 D12 -0.76956 0.00400 0.00000 0.11817 0.11669 -0.65287 D13 1.27576 0.00965 0.00000 0.09985 0.09610 1.37186 D14 -2.74194 0.00200 0.00000 0.05895 0.05934 -2.68260 D15 0.21097 -0.00774 0.00000 -0.09444 -0.09439 0.11657 D16 -3.01425 -0.00095 0.00000 -0.05409 -0.05403 -3.06829 D17 -3.07342 -0.00687 0.00000 -0.05993 -0.05999 -3.13341 D18 -0.01545 -0.00008 0.00000 -0.01958 -0.01963 -0.03508 D19 -1.71244 0.00035 0.00000 0.00713 0.00897 -1.70347 D20 1.48082 0.00376 0.00000 -0.00762 -0.00578 1.47504 D21 2.88450 -0.02776 0.00000 -0.07209 -0.07205 2.81244 D22 -0.20543 -0.02436 0.00000 -0.08683 -0.08680 -0.29223 D23 -0.06333 0.02678 0.00000 0.06770 0.06582 0.00250 D24 3.12993 0.03018 0.00000 0.05296 0.05108 -3.10218 Item Value Threshold Converged? Maximum Force 0.285808 0.000015 NO RMS Force 0.048900 0.000010 NO Maximum Displacement 0.264700 0.000060 NO RMS Displacement 0.098357 0.000040 NO Predicted change in Energy=-4.975951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803450 1.558136 -0.173337 2 1 0 -1.183040 2.582993 -0.326331 3 6 0 0.489579 1.296952 -0.191587 4 1 0 1.258198 2.063135 -0.328681 5 1 0 1.008728 0.231646 0.212918 6 6 0 -1.811881 0.548638 0.133202 7 1 0 -2.833716 0.911175 0.315187 8 6 0 -1.507228 -0.738412 0.068963 9 1 0 -0.455021 -1.060956 -0.110010 10 1 0 -2.257245 -1.523034 0.226738 11 6 0 1.802758 -0.513332 0.192464 12 1 0 2.349988 0.050490 -0.565187 13 1 0 2.012478 -0.258052 1.234141 14 6 0 1.206691 -1.707033 -0.153594 15 1 0 0.934741 -2.417520 0.646482 16 1 0 1.016142 -2.007974 -1.181366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103552 0.000000 3 C 1.319271 2.114169 0.000000 4 H 2.128274 2.495977 1.093895 0.000000 5 H 2.278762 3.259366 1.252205 1.926115 0.000000 6 C 1.459447 2.178351 2.441758 3.454334 2.839485 7 H 2.186137 2.435416 3.383775 4.299458 3.903408 8 C 2.414155 3.360518 2.863186 3.956560 2.700328 9 H 2.642925 3.722253 2.541388 3.569717 1.979308 10 H 3.430334 4.280100 3.958834 5.052469 3.707516 11 C 3.349196 4.332593 2.269154 2.684458 1.088988 12 H 3.517202 4.353493 2.270322 2.301885 1.561167 13 H 3.634416 4.551696 2.601914 2.898147 1.513346 14 C 3.834369 4.913753 3.088627 3.774582 1.982925 15 H 4.415796 5.516927 3.833775 4.596938 2.685429 16 H 4.128459 5.161827 3.489909 4.166484 2.638177 6 7 8 9 10 6 C 0.000000 7 H 1.099408 0.000000 8 C 1.324174 2.131040 0.000000 9 H 2.119201 3.119019 1.114992 0.000000 10 H 2.121066 2.503101 1.096837 1.890748 0.000000 11 C 3.767879 4.851925 3.319929 2.342851 4.183815 12 H 4.249359 5.327910 3.987810 3.051324 4.932517 13 H 4.060608 5.069237 3.738545 2.922319 4.565696 14 C 3.779164 4.837319 2.890176 1.783425 3.489608 15 H 4.074982 5.038972 3.019296 2.084223 3.341417 16 H 4.032625 5.057915 3.089095 2.051577 3.596247 11 12 13 14 15 11 C 0.000000 12 H 1.091509 0.000000 13 H 1.092813 1.856527 0.000000 14 C 1.378395 2.136685 2.162093 0.000000 15 H 2.141383 3.092271 2.483981 1.104025 0.000000 16 H 2.177184 2.529050 3.144771 1.087745 1.874935 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 -1.474941 -0.874872 0.101540 2 1 0 -2.352823 -1.534471 0.211439 3 6 0 -0.248949 -1.362075 0.094378 4 1 0 -0.023446 -2.429988 0.167290 5 1 0 0.768837 -0.729353 -0.268653 6 6 0 -1.768031 0.537523 -0.120331 7 1 0 -2.821501 0.802183 -0.290196 8 6 0 -0.810631 1.443981 0.002767 9 1 0 0.246477 1.129509 0.166586 10 1 0 -1.010411 2.518441 -0.090374 11 6 0 1.840674 -0.540206 -0.232836 12 1 0 1.988905 -1.356092 0.476917 13 1 0 1.880769 -0.804456 -1.292460 14 6 0 1.991362 0.761768 0.193929 15 1 0 2.153992 1.552910 -0.558745 16 1 0 1.992297 1.054608 1.241514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0946705 2.5593485 1.7698163 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 138.1117277138 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004347 -0.000375 0.001849 Ang= -0.54 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) = 0.214013252898 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0100 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 -0.018333486 -0.000132725 0.009612344 2 1 -0.001081981 -0.000102640 -0.004413916 3 6 0.000259504 0.028281842 0.014820385 4 1 0.001153815 -0.000351848 -0.005650333 5 1 -0.129272982 0.122850060 -0.011434138 6 6 0.001344547 0.018810459 -0.012081263 7 1 -0.000607303 0.000765420 0.001913587 8 6 -0.003927409 -0.016793493 0.005338230 9 1 -0.023466583 -0.001775089 -0.001780424 10 1 0.001965313 -0.001816572 0.000164209 11 6 0.093933417 -0.138978171 -0.012592605 12 1 0.027124024 -0.001275479 -0.014918144 13 1 0.018600563 -0.008566793 0.020577579 14 6 0.030473291 0.000674570 0.019987235 15 1 -0.002033375 0.000750548 -0.005081961 16 1 0.003868647 -0.002340089 -0.004460785 ------------------------------------------------------------------- Cartesian Forces: Max 0.138978171 RMS 0.037174140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.228490159 RMS 0.037660060 Search for a saddle point. Step number 7 out of a maximum of 72 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 --- -1.26543 -0.08429 -0.02703 -0.00083 0.01320 Eigenvalues --- 0.02079 0.04374 0.05058 0.06499 0.07413 Eigenvalues --- 0.08214 0.08767 0.09251 0.10028 0.10386 Eigenvalues --- 0.10924 0.11465 0.11674 0.14828 0.16571 Eigenvalues --- 0.17176 0.21356 0.21549 0.26361 0.31084 Eigenvalues --- 0.31979 0.35129 0.36671 0.38184 0.39153 Eigenvalues --- 0.41071 0.48047 0.56833 0.58336 0.59679 Eigenvalues --- 0.74428 0.80258 0.88409 1.09793 1.38084 Eigenvalues --- 1.70022 31.33178 Eigenvectors required to have negative eigenvalues: D17 D6 D8 D4 D2 1 0.34183 0.33339 0.32159 0.31731 0.30492 A22 D3 D1 D15 D5 1 -0.30348 0.23631 0.22392 0.21186 0.21135 RFO step: Lambda0=1.796572349D-04 Lambda=-8.48913759D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.11101762 RMS(Int)= 0.00788441 Iteration 2 RMS(Cart)= 0.01403173 RMS(Int)= 0.00355954 Iteration 3 RMS(Cart)= 0.00011598 RMS(Int)= 0.00355877 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00355877 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00355877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08541 0.00089 0.00000 0.00184 0.00184 2.08725 R2 2.49306 0.04301 0.00000 0.00576 0.00576 2.49882 R3 2.75796 0.01627 0.00000 -0.00049 -0.00049 2.75746 R4 2.06716 0.00127 0.00000 -0.00331 -0.00331 2.06385 R5 2.36632 0.03741 0.00000 -0.01978 -0.01994 2.34639 R6 2.05789 0.22849 0.00000 0.11157 0.11174 2.16963 R7 2.07758 0.00113 0.00000 0.00429 0.00429 2.08187 R8 2.50233 0.01378 0.00000 0.02706 0.02706 2.52939 R9 2.10703 -0.02135 0.00000 -0.00057 -0.00057 2.10646 R10 2.07272 -0.00002 0.00000 -0.00296 -0.00296 2.06976 R11 2.06265 0.02325 0.00000 0.01706 0.01706 2.07971 R12 2.06512 0.02118 0.00000 0.00615 0.00615 2.07127 R13 2.60479 -0.01580 0.00000 -0.01247 -0.01247 2.59232 R14 2.08630 -0.00366 0.00000 -0.01814 -0.01814 2.06817 R15 2.05554 0.00418 0.00000 0.00257 0.00257 2.05811 A1 2.11656 -0.04310 0.00000 0.00893 0.00749 2.12404 A2 2.01952 -0.04365 0.00000 -0.00431 -0.00568 2.01384 A3 2.14503 0.08683 0.00000 -0.01049 -0.01188 2.13315 A4 2.15524 -0.03486 0.00000 0.02950 0.02947 2.18471 A5 2.17767 0.07369 0.00000 -0.02670 -0.02666 2.15100 A6 1.92309 -0.03627 0.00000 0.00316 0.00306 1.92615 A7 2.03632 -0.02836 0.00000 -0.02118 -0.02161 2.01471 A8 2.09803 0.05720 0.00000 0.04030 0.03989 2.13792 A9 2.14406 -0.02866 0.00000 -0.02420 -0.02461 2.11945 A10 2.10142 0.01000 0.00000 -0.01250 -0.01266 2.08876 A11 2.13057 -0.00219 0.00000 -0.00150 -0.00166 2.12892 A12 2.05042 -0.00763 0.00000 0.01280 0.01264 2.06307 A13 1.59602 0.00222 0.00000 0.04272 0.04615 1.64218 A14 1.53301 -0.00244 0.00000 0.09962 0.10865 1.64166 A15 1.85651 0.03176 0.00000 0.10246 0.10730 1.96381 A16 2.03172 -0.00489 0.00000 0.12950 0.11404 2.14576 A17 2.08274 0.00110 0.00000 -0.05340 -0.06283 2.01991 A18 2.12304 -0.00692 0.00000 -0.14821 -0.15863 1.96441 A19 2.07361 0.00587 0.00000 0.02671 0.02619 2.09980 A20 2.15623 -0.00399 0.00000 0.01184 0.01131 2.16754 A21 2.05278 -0.00192 0.00000 -0.03665 -0.03718 2.01560 A22 2.64302 -0.01148 0.00000 0.01665 0.01745 2.66046 A23 3.15288 -0.05240 0.00000 0.04706 0.04750 3.20038 D1 0.02985 -0.00350 0.00000 0.03228 0.03158 0.06143 D2 2.89837 0.00363 0.00000 0.06228 0.06271 2.96108 D3 -3.03956 -0.00309 0.00000 0.13440 0.13397 -2.90559 D4 -0.17104 0.00404 0.00000 0.16440 0.16510 -0.00594 D5 -0.13561 -0.00539 0.00000 -0.05165 -0.05185 -0.18746 D6 2.90410 -0.00544 0.00000 -0.10729 -0.10759 2.79651 D7 2.93751 -0.00613 0.00000 -0.14799 -0.14769 2.78983 D8 -0.30596 -0.00618 0.00000 -0.20363 -0.20343 -0.50939 D9 2.59095 0.00569 0.00000 -0.01802 -0.01864 2.57231 D10 -1.66750 0.00770 0.00000 0.08104 0.08045 -1.58705 D11 0.56123 0.00498 0.00000 0.02257 0.02487 0.58610 D12 -0.65287 0.00359 0.00000 0.03003 0.02860 -0.62427 D13 1.37186 0.00560 0.00000 0.12909 0.12769 1.49955 D14 -2.68260 0.00288 0.00000 0.07062 0.07212 -2.61048 D15 0.11657 -0.00543 0.00000 0.06344 0.06336 0.17993 D16 -3.06829 -0.00056 0.00000 0.03025 0.03018 -3.03811 D17 -3.13341 -0.00502 0.00000 0.00476 0.00483 -3.12858 D18 -0.03508 -0.00016 0.00000 -0.02843 -0.02835 -0.06343 D19 -1.70347 0.00371 0.00000 0.00739 0.01068 -1.69279 D20 1.47504 0.00526 0.00000 -0.05438 -0.05108 1.42396 D21 2.81244 -0.01949 0.00000 -0.08739 -0.08238 2.73006 D22 -0.29223 -0.01795 0.00000 -0.14916 -0.14415 -0.43638 D23 0.00250 0.01909 0.00000 0.14183 0.13353 0.13602 D24 -3.10218 0.02063 0.00000 0.08006 0.07176 -3.03041 Item Value Threshold Converged? Maximum Force 0.228490 0.000015 NO RMS Force 0.037660 0.000010 NO Maximum Displacement 0.385620 0.000060 NO RMS Displacement 0.115766 0.000040 NO Predicted change in Energy=-4.073844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830253 1.574799 -0.263538 2 1 0 -1.245383 2.573494 -0.487711 3 6 0 0.473451 1.360280 -0.210011 4 1 0 1.242441 2.127770 -0.321322 5 1 0 0.972980 0.307067 0.217679 6 6 0 -1.801438 0.577452 0.173867 7 1 0 -2.804533 0.966154 0.411365 8 6 0 -1.558450 -0.737439 0.113991 9 1 0 -0.529409 -1.098576 -0.116626 10 1 0 -2.326186 -1.480713 0.354277 11 6 0 1.783196 -0.506394 0.219346 12 1 0 2.428189 0.023779 -0.497647 13 1 0 1.935396 -0.462113 1.303891 14 6 0 1.306239 -1.723790 -0.195724 15 1 0 0.999662 -2.476091 0.537640 16 1 0 1.181817 -2.008826 -1.239478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104527 0.000000 3 C 1.322320 2.122121 0.000000 4 H 2.145967 2.532908 1.092143 0.000000 5 H 2.256184 3.248908 1.241654 1.917835 0.000000 6 C 1.459186 2.175101 2.436248 3.451651 2.787907 7 H 2.173413 2.413054 3.359558 4.273661 3.839469 8 C 2.453414 3.379694 2.938371 4.030373 2.740417 9 H 2.694257 3.759577 2.657145 3.686551 2.084410 10 H 3.457696 4.279448 4.028354 5.119832 3.754906 11 C 3.375598 4.376978 2.320399 2.742911 1.148117 12 H 3.616340 4.471720 2.385366 2.421543 1.646079 13 H 3.775534 4.747853 2.783936 3.135124 1.642480 14 C 3.930634 5.006264 3.194562 3.854135 2.099129 15 H 4.516657 5.620488 3.943808 4.689595 2.801617 16 H 4.224127 5.239667 3.593391 4.237701 2.744136 6 7 8 9 10 6 C 0.000000 7 H 1.101678 0.000000 8 C 1.338494 2.131521 0.000000 9 H 2.124032 3.117383 1.114688 0.000000 10 H 2.131655 2.493839 1.095268 1.896362 0.000000 11 C 3.745182 4.822088 3.351280 2.410746 4.225462 12 H 4.318244 5.394049 4.104491 3.186258 5.058988 13 H 4.039997 5.030257 3.701165 2.915170 4.483347 14 C 3.884581 4.950031 3.045530 1.940812 3.681861 15 H 4.159642 5.131949 3.121911 2.159553 3.476445 16 H 4.193588 5.240875 3.310191 2.240010 3.889093 11 12 13 14 15 11 C 0.000000 12 H 1.100535 0.000000 13 H 1.096068 1.929890 0.000000 14 C 1.371796 2.098553 2.058279 0.000000 15 H 2.143582 3.059716 2.349223 1.094426 0.000000 16 H 2.178790 2.497046 3.070656 1.089105 1.846527 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 -1.512236 -0.854244 0.168005 2 1 0 -2.414111 -1.469231 0.336501 3 6 0 -0.310459 -1.396475 0.066776 4 1 0 -0.100433 -2.468123 0.082081 5 1 0 0.692120 -0.765026 -0.304458 6 6 0 -1.761480 0.549048 -0.144836 7 1 0 -2.810562 0.806439 -0.361336 8 6 0 -0.826454 1.495507 0.001824 9 1 0 0.228795 1.201534 0.208122 10 1 0 -1.048793 2.558035 -0.143817 11 6 0 1.818324 -0.542662 -0.284705 12 1 0 2.057078 -1.403696 0.357785 13 1 0 1.921251 -0.566347 -1.375672 14 6 0 2.100997 0.691296 0.243752 15 1 0 2.267042 1.549378 -0.414953 16 1 0 2.155462 0.902215 1.310849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9683139 2.4463259 1.7134595 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 136.9496287944 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.009386 -0.001970 0.009145 Ang= -1.52 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) = 0.184681103286 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0087 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 -0.011135635 -0.001457268 0.018951363 2 1 -0.000258137 -0.001533038 -0.005066400 3 6 0.002192855 0.015484124 0.014872561 4 1 0.000565113 -0.000141784 -0.008170962 5 1 -0.095932391 0.099545736 -0.013291144 6 6 -0.002932839 -0.001754876 -0.021624481 7 1 0.000256957 0.000403020 0.002913042 8 6 0.002152679 0.006497200 0.007666359 9 1 -0.020160322 -0.001747765 -0.001863298 10 1 0.001807985 -0.001702166 0.000095525 11 6 0.083321089 -0.129081187 -0.009586148 12 1 0.014697257 0.005693171 -0.001599788 13 1 0.013215429 0.007692556 0.014312192 14 6 0.012784229 0.004232615 0.006016867 15 1 -0.003634547 -0.001986447 0.000644513 16 1 0.003060277 -0.000143891 -0.004270202 ------------------------------------------------------------------- Cartesian Forces: Max 0.129081187 RMS 0.030955841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168344205 RMS 0.026787139 Search for a saddle point. Step number 8 out of a maximum of 72 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 --- -1.26341 -0.04681 -0.01743 0.01296 0.01824 Eigenvalues --- 0.03718 0.04895 0.05256 0.06740 0.07400 Eigenvalues --- 0.08215 0.08876 0.09272 0.10021 0.10290 Eigenvalues --- 0.10863 0.11383 0.11615 0.14595 0.16720 Eigenvalues --- 0.17232 0.21354 0.21518 0.26306 0.30900 Eigenvalues --- 0.31908 0.35102 0.36631 0.38095 0.38976 Eigenvalues --- 0.40331 0.47963 0.56798 0.58392 0.59277 Eigenvalues --- 0.74173 0.80257 0.87470 1.09546 1.35627 Eigenvalues --- 1.72122 30.82383 Eigenvectors required to have negative eigenvalues: D17 D6 D8 D4 D2 1 -0.34129 -0.33479 -0.32436 -0.31572 -0.30480 A22 D3 D1 D5 D15 1 0.29862 -0.23403 -0.22311 -0.21177 -0.21084 RFO step: Lambda0=1.150039656D-04 Lambda=-5.60518042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.19721834 RMS(Int)= 0.01795422 Iteration 2 RMS(Cart)= 0.03093565 RMS(Int)= 0.00143667 Iteration 3 RMS(Cart)= 0.00072543 RMS(Int)= 0.00123492 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00123492 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08725 -0.00026 0.00000 -0.00013 -0.00013 2.08713 R2 2.49882 0.02959 0.00000 0.01584 0.01584 2.51466 R3 2.75746 0.00756 0.00000 0.00170 0.00170 2.75916 R4 2.06385 0.00113 0.00000 0.00138 0.00138 2.06523 R5 2.34639 0.01979 0.00000 -0.01118 -0.01118 2.33521 R6 2.16963 0.16834 0.00000 0.16286 0.16285 2.33248 R7 2.08187 0.00054 0.00000 0.00272 0.00272 2.08459 R8 2.52939 -0.00620 0.00000 0.01709 0.01709 2.54648 R9 2.10646 -0.01766 0.00000 -0.02672 -0.02672 2.07974 R10 2.06976 -0.00009 0.00000 -0.00267 -0.00267 2.06708 R11 2.07971 0.01221 0.00000 0.00958 0.00959 2.08930 R12 2.07127 0.01631 0.00000 0.02622 0.02622 2.09749 R13 2.59232 -0.00683 0.00000 -0.04773 -0.04773 2.54459 R14 2.06817 0.00282 0.00000 0.03633 0.03633 2.10450 R15 2.05811 0.00378 0.00000 0.01167 0.01167 2.06978 A1 2.12404 -0.03067 0.00000 -0.01259 -0.01304 2.11101 A2 2.01384 -0.02972 0.00000 -0.00484 -0.00532 2.00852 A3 2.13315 0.06121 0.00000 0.00911 0.00865 2.14180 A4 2.18471 -0.02546 0.00000 -0.00559 -0.00558 2.17913 A5 2.15100 0.05164 0.00000 -0.00307 -0.00291 2.14809 A6 1.92615 -0.02441 0.00000 0.01006 0.01006 1.93621 A7 2.01471 -0.01637 0.00000 -0.00525 -0.00620 2.00850 A8 2.13792 0.03464 0.00000 0.03306 0.03209 2.17001 A9 2.11945 -0.01774 0.00000 -0.01656 -0.01755 2.10191 A10 2.08876 0.00960 0.00000 -0.03731 -0.04211 2.04665 A11 2.12892 -0.00210 0.00000 0.02666 0.02186 2.15078 A12 2.06307 -0.00711 0.00000 0.02248 0.01766 2.08073 A13 1.64218 -0.00038 0.00000 0.06635 0.06550 1.70767 A14 1.64166 -0.00705 0.00000 -0.02139 -0.01890 1.62276 A15 1.96381 0.01542 0.00000 -0.06098 -0.05967 1.90414 A16 2.14576 -0.01217 0.00000 -0.08936 -0.08960 2.05615 A17 2.01991 0.00086 0.00000 -0.04141 -0.04154 1.97836 A18 1.96441 0.00594 0.00000 0.12899 0.13112 2.09553 A19 2.09980 0.00372 0.00000 -0.01825 -0.01850 2.08129 A20 2.16754 -0.00406 0.00000 -0.00628 -0.00653 2.16101 A21 2.01560 0.00034 0.00000 0.02367 0.02342 2.03902 A22 2.66046 -0.00521 0.00000 -0.07420 -0.07492 2.58555 A23 3.20038 -0.03779 0.00000 0.08962 0.09015 3.29053 D1 0.06143 -0.00243 0.00000 0.03758 0.03714 0.09858 D2 2.96108 0.00453 0.00000 0.04673 0.04735 3.00842 D3 -2.90559 -0.00540 0.00000 0.09736 0.09673 -2.80885 D4 -0.00594 0.00156 0.00000 0.10650 0.10694 0.10100 D5 -0.18746 -0.00698 0.00000 -0.07985 -0.07999 -0.26745 D6 2.79651 -0.00527 0.00000 -0.00241 -0.00217 2.79434 D7 2.78983 -0.00499 0.00000 -0.13695 -0.13719 2.65263 D8 -0.50939 -0.00327 0.00000 -0.05951 -0.05937 -0.56876 D9 2.57231 0.00823 0.00000 0.13168 0.13172 2.70403 D10 -1.58705 -0.00158 0.00000 0.04520 0.04636 -1.54069 D11 0.58610 0.00391 0.00000 0.16234 0.16213 0.74823 D12 -0.62427 0.00876 0.00000 0.17524 0.17452 -0.44975 D13 1.49955 -0.00105 0.00000 0.08875 0.08916 1.58871 D14 -2.61048 0.00444 0.00000 0.20590 0.20493 -2.40556 D15 0.17993 -0.00706 0.00000 -0.29720 -0.29683 -0.11690 D16 -3.03811 -0.00146 0.00000 -0.11168 -0.11175 3.13333 D17 -3.12858 -0.00473 0.00000 -0.21382 -0.21375 2.94086 D18 -0.06343 0.00087 0.00000 -0.02830 -0.02867 -0.09210 D19 -1.69279 0.00380 0.00000 -0.06232 -0.06134 -1.75413 D20 1.42396 0.00391 0.00000 -0.10520 -0.10422 1.31974 D21 2.73006 -0.00587 0.00000 -0.08324 -0.08360 2.64646 D22 -0.43638 -0.00577 0.00000 -0.12613 -0.12648 -0.56285 D23 0.13602 0.00679 0.00000 -0.05161 -0.05224 0.08378 D24 -3.03041 0.00689 0.00000 -0.09449 -0.09512 -3.12553 Item Value Threshold Converged? Maximum Force 0.168344 0.000015 NO RMS Force 0.026787 0.000010 NO Maximum Displacement 0.658076 0.000060 NO RMS Displacement 0.209908 0.000040 NO Predicted change in Energy=-3.746514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845252 1.511087 -0.373266 2 1 0 -1.227460 2.489068 -0.715760 3 6 0 0.460746 1.297488 -0.233598 4 1 0 1.234447 2.060380 -0.350851 5 1 0 0.925791 0.271321 0.274107 6 6 0 -1.855231 0.608092 0.171149 7 1 0 -2.818444 1.082241 0.424677 8 6 0 -1.700280 -0.725689 0.284608 9 1 0 -0.795922 -1.167823 -0.160208 10 1 0 -2.466723 -1.384805 0.702516 11 6 0 1.847328 -0.549274 0.303658 12 1 0 2.591017 0.038491 -0.265404 13 1 0 1.908285 -0.527635 1.411716 14 6 0 1.457620 -1.672400 -0.328704 15 1 0 1.121997 -2.547217 0.273190 16 1 0 1.389803 -1.766472 -1.417830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104460 0.000000 3 C 1.330700 2.121882 0.000000 4 H 2.151134 2.525454 1.092871 0.000000 5 H 2.256702 3.245724 1.235738 1.920045 0.000000 6 C 1.460083 2.172275 2.450068 3.453656 2.803230 7 H 2.171199 2.410600 3.351528 4.240770 3.834001 8 C 2.483352 3.399848 3.005298 4.096171 2.808984 9 H 2.687822 3.723939 2.768097 3.818382 2.285621 10 H 3.488935 4.307456 4.079348 5.165031 3.799400 11 C 3.457355 4.441290 2.371031 2.759403 1.234294 12 H 3.740070 4.559486 2.474700 2.436312 1.765859 13 H 3.863226 4.843505 2.851929 3.202893 1.702287 14 C 3.929351 4.967624 3.134173 3.739512 2.103397 15 H 4.556074 5.644656 3.933935 4.651024 2.825360 16 H 4.102314 5.045056 3.413708 3.975849 2.688970 6 7 8 9 10 6 C 0.000000 7 H 1.103120 0.000000 8 C 1.347537 2.130380 0.000000 9 H 2.094231 3.081472 1.100548 0.000000 10 H 2.151258 2.507433 1.093853 1.892868 0.000000 11 C 3.881494 4.944281 3.552043 2.754006 4.412282 12 H 4.503792 5.552288 4.393373 3.596891 5.342601 13 H 4.122248 5.089981 3.785676 3.192730 4.514244 14 C 4.052836 5.142018 3.353319 2.315479 4.067750 15 H 4.339386 5.359383 3.359069 2.401869 3.796635 16 H 4.323616 5.405492 3.678334 2.591793 4.417503 11 12 13 14 15 11 C 0.000000 12 H 1.105610 0.000000 13 H 1.109945 1.897196 0.000000 14 C 1.346539 2.053229 2.131350 0.000000 15 H 2.125749 3.022249 2.448102 1.113653 0.000000 16 H 2.157411 2.455381 3.132072 1.095283 1.881709 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 -1.415877 -0.948861 0.244365 2 1 0 -2.219734 -1.661331 0.501333 3 6 0 -0.172694 -1.369701 0.024932 4 1 0 0.134895 -2.417815 -0.009912 5 1 0 0.724513 -0.631956 -0.396735 6 6 0 -1.868308 0.393809 -0.108320 7 1 0 -2.944226 0.479904 -0.336054 8 6 0 -1.086926 1.491277 -0.078989 9 1 0 -0.075155 1.378769 0.339184 10 1 0 -1.443027 2.488207 -0.354374 11 6 0 1.928016 -0.358135 -0.405810 12 1 0 2.301119 -1.303565 0.029309 13 1 0 1.954325 -0.250488 -1.510209 14 6 0 2.142121 0.712945 0.381664 15 1 0 2.264592 1.716268 -0.085846 16 1 0 2.144705 0.674007 1.476251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9498709 2.2428268 1.6431728 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 135.4844056263 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999053 -0.016709 -0.002187 -0.040114 Ang= -4.99 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) = 0.160353631048 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0076 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 -0.003277543 -0.002234707 0.019022074 2 1 -0.000417975 -0.002125563 -0.004922263 3 6 -0.004443013 0.004471733 0.018299815 4 1 0.000209168 -0.001239982 -0.009651158 5 1 -0.076748582 0.080103554 -0.019018287 6 6 -0.002034198 -0.014040566 -0.012152912 7 1 0.001937727 0.001496716 0.004361333 8 6 -0.000859932 0.022697133 -0.011007960 9 1 -0.001318883 -0.007278470 0.006643515 10 1 0.001749597 -0.000406243 0.000601558 11 6 0.081918359 -0.074477942 0.001582304 12 1 0.004119251 0.012679633 0.001966674 13 1 0.005229185 -0.000605262 0.002307532 14 6 -0.007335181 -0.024162043 0.010086979 15 1 -0.003247335 0.006804516 -0.009282817 16 1 0.004519356 -0.001682506 0.001163612 ------------------------------------------------------------------- Cartesian Forces: Max 0.081918359 RMS 0.024169400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117833555 RMS 0.016294884 Search for a saddle point. Step number 9 out of a maximum of 72 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 --- -1.26424 -0.02725 0.00884 0.01197 0.03453 Eigenvalues --- 0.03914 0.04544 0.05475 0.06615 0.07511 Eigenvalues --- 0.08270 0.09012 0.09232 0.09992 0.10454 Eigenvalues --- 0.11098 0.11556 0.11682 0.14531 0.16696 Eigenvalues --- 0.17275 0.21352 0.21760 0.26325 0.30903 Eigenvalues --- 0.31925 0.35116 0.36627 0.38062 0.38927 Eigenvalues --- 0.40242 0.47944 0.56851 0.58431 0.59197 Eigenvalues --- 0.74337 0.80348 0.87242 1.09511 1.35448 Eigenvalues --- 1.74294 30.74050 Eigenvectors required to have negative eigenvalues: D17 D6 D8 D4 D2 1 -0.34197 -0.33520 -0.32509 -0.31523 -0.30475 A22 D3 D1 D15 D5 1 0.30233 -0.23343 -0.22295 -0.21204 -0.21160 RFO step: Lambda0=3.331536634D-05 Lambda=-3.40626043D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.11284366 RMS(Int)= 0.00815687 Iteration 2 RMS(Cart)= 0.02052038 RMS(Int)= 0.00077124 Iteration 3 RMS(Cart)= 0.00030512 RMS(Int)= 0.00074131 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00074131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08713 -0.00021 0.00000 -0.00112 -0.00112 2.08601 R2 2.51466 0.00357 0.00000 0.01081 0.01081 2.52547 R3 2.75916 -0.00547 0.00000 -0.03294 -0.03294 2.72622 R4 2.06523 0.00032 0.00000 0.00292 0.00292 2.06815 R5 2.33521 -0.00003 0.00000 -0.02342 -0.02347 2.31174 R6 2.33248 0.11783 0.00000 0.12431 0.12434 2.45682 R7 2.08459 -0.00005 0.00000 0.00243 0.00243 2.08702 R8 2.54648 -0.01523 0.00000 -0.04045 -0.04045 2.50603 R9 2.07974 -0.00084 0.00000 -0.00309 -0.00309 2.07664 R10 2.06708 -0.00075 0.00000 0.01441 0.01441 2.08149 R11 2.08930 0.00831 0.00000 0.03116 0.03117 2.12047 R12 2.09749 0.00258 0.00000 0.00706 0.00706 2.10455 R13 2.54459 0.01671 0.00000 0.00808 0.00808 2.55267 R14 2.10450 -0.00938 0.00000 -0.00947 -0.00947 2.09503 R15 2.06978 -0.00129 0.00000 0.01515 0.01515 2.08494 A1 2.11101 -0.00793 0.00000 -0.01109 -0.01164 2.09937 A2 2.00852 -0.00790 0.00000 0.01133 0.01066 2.01918 A3 2.14180 0.01731 0.00000 -0.01261 -0.01321 2.12860 A4 2.17913 -0.00469 0.00000 -0.00960 -0.00971 2.16942 A5 2.14809 0.00892 0.00000 -0.01447 -0.01433 2.13377 A6 1.93621 -0.00269 0.00000 0.02954 0.02945 1.96566 A7 2.00850 -0.00442 0.00000 0.01109 0.01019 2.01870 A8 2.17001 0.00713 0.00000 -0.01894 -0.01981 2.15020 A9 2.10191 -0.00254 0.00000 0.00252 0.00165 2.10356 A10 2.04665 0.01179 0.00000 0.17833 0.17600 2.22265 A11 2.15078 -0.00429 0.00000 -0.05721 -0.05954 2.09124 A12 2.08073 -0.00696 0.00000 -0.10917 -0.11150 1.96922 A13 1.70767 -0.00590 0.00000 -0.03992 -0.03949 1.66818 A14 1.62276 -0.00169 0.00000 0.01585 0.01658 1.63935 A15 1.90414 0.00682 0.00000 -0.04405 -0.04307 1.86106 A16 2.05615 -0.00642 0.00000 -0.05552 -0.05633 1.99982 A17 1.97836 0.00735 0.00000 0.03525 0.03359 2.01195 A18 2.09553 -0.00121 0.00000 0.05383 0.05359 2.14911 A19 2.08129 0.00654 0.00000 0.03475 0.03475 2.11605 A20 2.16101 -0.00294 0.00000 0.00098 0.00098 2.16199 A21 2.03902 -0.00362 0.00000 -0.03589 -0.03589 2.00313 A22 2.58555 0.01372 0.00000 -0.06643 -0.06714 2.51841 A23 3.29053 -0.01382 0.00000 -0.02095 -0.02000 3.27053 D1 0.09858 -0.00249 0.00000 0.00981 0.00915 0.10773 D2 3.00842 0.00607 0.00000 0.04509 0.04619 3.05462 D3 -2.80885 -0.00919 0.00000 0.07361 0.07251 -2.73634 D4 0.10100 -0.00064 0.00000 0.10889 0.10955 0.21054 D5 -0.26745 -0.00512 0.00000 -0.09434 -0.09414 -0.36159 D6 2.79434 -0.00286 0.00000 -0.17095 -0.17084 2.62351 D7 2.65263 0.00097 0.00000 -0.15727 -0.15738 2.49526 D8 -0.56876 0.00323 0.00000 -0.23387 -0.23407 -0.80283 D9 2.70403 0.00522 0.00000 0.05926 0.06018 2.76421 D10 -1.54069 0.00069 0.00000 -0.01188 -0.01117 -1.55186 D11 0.74823 -0.00572 0.00000 0.04620 0.04610 0.79433 D12 -0.44975 0.00724 0.00000 0.08764 0.08735 -0.36240 D13 1.58871 0.00271 0.00000 0.01650 0.01600 1.60471 D14 -2.40556 -0.00370 0.00000 0.07458 0.07327 -2.33228 D15 -0.11690 0.00299 0.00000 0.18663 0.18652 0.06962 D16 3.13333 -0.00251 0.00000 0.06395 0.06386 -3.08600 D17 2.94086 0.00531 0.00000 0.10645 0.10653 3.04739 D18 -0.09210 -0.00018 0.00000 -0.01623 -0.01612 -0.10822 D19 -1.75413 0.00288 0.00000 -0.02756 -0.02770 -1.78183 D20 1.31974 0.00231 0.00000 -0.03167 -0.03181 1.28794 D21 2.64646 0.00240 0.00000 0.02751 0.02805 2.67450 D22 -0.56285 0.00183 0.00000 0.02340 0.02393 -0.53892 D23 0.08378 0.00486 0.00000 -0.01025 -0.01065 0.07313 D24 -3.12553 0.00428 0.00000 -0.01436 -0.01476 -3.14029 Item Value Threshold Converged? Maximum Force 0.117834 0.000015 NO RMS Force 0.016295 0.000010 NO Maximum Displacement 0.394571 0.000060 NO RMS Displacement 0.127028 0.000040 NO Predicted change in Energy=-1.891155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864316 1.469081 -0.411305 2 1 0 -1.222384 2.435587 -0.806502 3 6 0 0.443623 1.253155 -0.241933 4 1 0 1.217309 2.014912 -0.379342 5 1 0 0.875155 0.232118 0.275540 6 6 0 -1.863002 0.644872 0.224741 7 1 0 -2.768407 1.173113 0.572470 8 6 0 -1.808238 -0.680034 0.240763 9 1 0 -1.004720 -1.318846 -0.151517 10 1 0 -2.628273 -1.256647 0.697178 11 6 0 1.905501 -0.558350 0.337102 12 1 0 2.608717 0.137587 -0.192312 13 1 0 1.964890 -0.519844 1.448529 14 6 0 1.576671 -1.676071 -0.346472 15 1 0 1.279841 -2.605542 0.179892 16 1 0 1.515353 -1.728240 -1.446832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103869 0.000000 3 C 1.336419 2.119543 0.000000 4 H 2.152235 2.512277 1.094415 0.000000 5 H 2.242229 3.228894 1.223321 1.929843 0.000000 6 C 1.442654 2.163450 2.430703 3.424945 2.769558 7 H 2.163556 2.426024 3.314634 4.183361 3.774810 8 C 2.436160 3.338724 3.006841 4.098927 2.834401 9 H 2.803523 3.817348 2.953145 4.012887 2.474227 10 H 3.430724 4.227312 4.076466 5.162412 3.829910 11 C 3.513186 4.478298 2.398733 2.758365 1.300093 12 H 3.725962 4.509475 2.436101 2.344216 1.798071 13 H 3.926730 4.896779 2.883650 3.213250 1.768862 14 C 3.981784 4.995204 3.142466 3.708582 2.126078 15 H 4.642142 5.713763 3.970736 4.654595 2.867967 16 H 4.118009 5.024209 3.389558 3.903787 2.686899 6 7 8 9 10 6 C 0.000000 7 H 1.104406 0.000000 8 C 1.326134 2.113317 0.000000 9 H 2.175869 3.137612 1.098911 0.000000 10 H 2.103475 2.436990 1.101478 1.833050 0.000000 11 C 3.957523 4.989868 3.716981 3.047375 4.601345 12 H 4.519684 5.529075 4.512821 3.896125 5.491916 13 H 4.184134 5.102713 3.964953 3.466574 4.712170 14 C 4.188605 5.276553 3.576946 2.613273 4.352777 15 H 4.521578 5.551637 3.639714 2.642847 4.166588 16 H 4.454111 5.553920 3.872076 2.862903 4.689223 11 12 13 14 15 11 C 0.000000 12 H 1.122105 0.000000 13 H 1.113679 1.881246 0.000000 14 C 1.350816 2.092425 2.170162 0.000000 15 H 2.146430 3.070701 2.535522 1.108640 0.000000 16 H 2.168705 2.500116 3.169452 1.103302 1.863158 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 -1.382912 -0.955700 0.289105 2 1 0 -2.134040 -1.702653 0.599581 3 6 0 -0.124177 -1.329113 0.039776 4 1 0 0.219748 -2.367998 0.026405 5 1 0 0.714663 -0.550121 -0.391539 6 6 0 -1.908827 0.308275 -0.165903 7 1 0 -2.962434 0.296676 -0.496795 8 6 0 -1.256361 1.455413 -0.035544 9 1 0 -0.242080 1.604217 0.360307 10 1 0 -1.732505 2.395769 -0.355342 11 6 0 1.990574 -0.306601 -0.446245 12 1 0 2.309875 -1.309908 -0.058250 13 1 0 2.002984 -0.213668 -1.555970 14 6 0 2.221663 0.733250 0.384425 15 1 0 2.370494 1.759766 -0.006981 16 1 0 2.213537 0.654774 1.484902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0445501 2.0986627 1.5864579 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 134.6035338973 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.000638 -0.002207 -0.016408 Ang= 1.90 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) = 0.148928803438 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0070 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 0.017175291 0.015562011 0.020614363 2 1 -0.001234471 -0.001901932 -0.005527649 3 6 -0.009014893 0.000574210 0.015620065 4 1 0.000169902 -0.003279667 -0.010186818 5 1 -0.066925537 0.068022108 -0.018423123 6 6 -0.009549917 -0.002384600 -0.022509765 7 1 0.002369428 0.001398701 0.003918551 8 6 -0.008843263 -0.018860875 0.009585918 9 1 0.002558088 0.005743368 -0.000996048 10 1 0.000413487 -0.001279544 0.000396407 11 6 0.077873323 -0.058450154 -0.004413476 12 1 -0.004390881 0.002538442 0.004814494 13 1 0.001386627 -0.004009449 -0.003310355 14 6 -0.003804142 -0.011743279 0.009056064 15 1 -0.003880199 0.007236776 -0.004353864 16 1 0.005697158 0.000833883 0.005715235 ------------------------------------------------------------------- Cartesian Forces: Max 0.077873323 RMS 0.021429545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096294603 RMS 0.013564599 Search for a saddle point. Step number 10 out of a maximum of 72 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 --- -1.26311 0.00313 0.00925 0.01420 0.03445 Eigenvalues --- 0.03990 0.04431 0.05731 0.06765 0.08159 Eigenvalues --- 0.08430 0.09058 0.09571 0.10251 0.10463 Eigenvalues --- 0.11090 0.11486 0.11954 0.14711 0.16759 Eigenvalues --- 0.17328 0.21375 0.22061 0.26464 0.30920 Eigenvalues --- 0.32086 0.35121 0.36647 0.38115 0.38985 Eigenvalues --- 0.40360 0.48133 0.56861 0.58487 0.59344 Eigenvalues --- 0.73822 0.80392 0.87759 1.09661 1.36083 Eigenvalues --- 1.75837 30.83596 Eigenvectors required to have negative eigenvalues: D17 D6 D8 D4 D2 1 0.34015 0.33871 0.33028 0.31321 0.30459 A22 D3 D1 D5 D15 1 -0.30181 0.23092 0.22230 0.21335 0.20877 RFO step: Lambda0=9.146241731D-05 Lambda=-2.34577392D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09376968 RMS(Int)= 0.00312828 Iteration 2 RMS(Cart)= 0.00526746 RMS(Int)= 0.00068451 Iteration 3 RMS(Cart)= 0.00002089 RMS(Int)= 0.00068444 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08601 0.00071 0.00000 0.00200 0.00200 2.08801 R2 2.52547 -0.00380 0.00000 0.00053 0.00053 2.52599 R3 2.72622 0.01359 0.00000 0.02619 0.02619 2.75241 R4 2.06815 -0.00088 0.00000 -0.00142 -0.00142 2.06672 R5 2.31174 -0.00561 0.00000 -0.05815 -0.05825 2.25349 R6 2.45682 0.09629 0.00000 0.18949 0.18957 2.64639 R7 2.08702 -0.00004 0.00000 0.00098 0.00098 2.08801 R8 2.50603 0.01425 0.00000 0.02861 0.02861 2.53464 R9 2.07664 -0.00111 0.00000 -0.01366 -0.01366 2.06298 R10 2.08149 0.00053 0.00000 -0.00231 -0.00231 2.07918 R11 2.12047 -0.00354 0.00000 0.01575 0.01577 2.13624 R12 2.10455 -0.00337 0.00000 -0.00718 -0.00718 2.09736 R13 2.55267 -0.00175 0.00000 -0.03515 -0.03515 2.51753 R14 2.09503 -0.00710 0.00000 -0.00618 -0.00618 2.08885 R15 2.08494 -0.00606 0.00000 -0.00827 -0.00827 2.07667 A1 2.09937 -0.00327 0.00000 0.01236 0.01123 2.11060 A2 2.01918 -0.00370 0.00000 -0.01828 -0.01957 1.99961 A3 2.12860 0.00966 0.00000 0.02829 0.02708 2.15568 A4 2.16942 0.00139 0.00000 -0.00752 -0.00756 2.16186 A5 2.13377 -0.00173 0.00000 -0.04358 -0.04335 2.09042 A6 1.96566 0.00163 0.00000 0.05448 0.05448 2.02013 A7 2.01870 -0.00456 0.00000 -0.02660 -0.02687 1.99183 A8 2.15020 0.00738 0.00000 0.03976 0.03950 2.18970 A9 2.10356 -0.00211 0.00000 -0.00758 -0.00783 2.09573 A10 2.22265 -0.00949 0.00000 -0.06008 -0.06183 2.16082 A11 2.09124 0.00598 0.00000 0.03630 0.03455 2.12579 A12 1.96922 0.00349 0.00000 0.02255 0.02078 1.99001 A13 1.66818 -0.00288 0.00000 -0.04399 -0.04382 1.62436 A14 1.63935 -0.00078 0.00000 0.07456 0.07488 1.71422 A15 1.86106 0.00418 0.00000 -0.00573 -0.00538 1.85568 A16 1.99982 -0.00278 0.00000 0.01075 0.01147 2.01130 A17 2.01195 0.00501 0.00000 0.01124 0.01038 2.02234 A18 2.14911 -0.00284 0.00000 -0.03580 -0.03604 2.11307 A19 2.11605 0.00269 0.00000 0.01301 0.01257 2.12862 A20 2.16199 -0.00337 0.00000 -0.01735 -0.01779 2.14419 A21 2.00313 0.00064 0.00000 0.00107 0.00063 2.00376 A22 2.51841 0.02259 0.00000 -0.02885 -0.02913 2.48927 A23 3.27053 -0.00707 0.00000 0.02910 0.03045 3.30098 D1 0.10773 -0.00289 0.00000 -0.02027 -0.02100 0.08673 D2 3.05462 0.00596 0.00000 0.00810 0.00963 3.06425 D3 -2.73634 -0.01305 0.00000 -0.10731 -0.10884 -2.84519 D4 0.21054 -0.00420 0.00000 -0.07894 -0.07821 0.13233 D5 -0.36159 -0.00689 0.00000 -0.14206 -0.14165 -0.50324 D6 2.62351 -0.00199 0.00000 -0.10282 -0.10259 2.52092 D7 2.49526 0.00277 0.00000 -0.05428 -0.05451 2.44074 D8 -0.80283 0.00768 0.00000 -0.01504 -0.01545 -0.81828 D9 2.76421 0.00191 0.00000 0.16422 0.16537 2.92958 D10 -1.55186 0.00336 0.00000 0.15789 0.15805 -1.39382 D11 0.79433 -0.00786 0.00000 0.16406 0.16461 0.95894 D12 -0.36240 0.00359 0.00000 0.16831 0.16794 -0.19446 D13 1.60471 0.00504 0.00000 0.16198 0.16062 1.76533 D14 -2.33228 -0.00618 0.00000 0.16815 0.16719 -2.16509 D15 0.06962 -0.00209 0.00000 0.10094 0.10075 0.17037 D16 -3.08600 -0.00296 0.00000 -0.01557 -0.01558 -3.10158 D17 3.04739 0.00288 0.00000 0.14068 0.14069 -3.09510 D18 -0.10822 0.00201 0.00000 0.02416 0.02435 -0.08387 D19 -1.78183 0.00366 0.00000 -0.03007 -0.02992 -1.81175 D20 1.28794 0.00301 0.00000 -0.08803 -0.08785 1.20009 D21 2.67450 0.00255 0.00000 0.02055 0.02067 2.69517 D22 -0.53892 0.00190 0.00000 -0.03741 -0.03726 -0.57617 D23 0.07313 0.00444 0.00000 0.04415 0.04384 0.11697 D24 -3.14029 0.00379 0.00000 -0.01380 -0.01409 3.12880 Item Value Threshold Converged? Maximum Force 0.096295 0.000015 NO RMS Force 0.013565 0.000010 NO Maximum Displacement 0.279178 0.000060 NO RMS Displacement 0.094872 0.000040 NO Predicted change in Energy=-1.548401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865814 1.471857 -0.403705 2 1 0 -1.239120 2.415721 -0.840319 3 6 0 0.445455 1.241362 -0.284507 4 1 0 1.217987 1.976518 -0.527077 5 1 0 0.825470 0.251520 0.261245 6 6 0 -1.887349 0.655736 0.238048 7 1 0 -2.732650 1.233960 0.652759 8 6 0 -1.926233 -0.684975 0.237198 9 1 0 -1.109293 -1.316089 -0.117876 10 1 0 -2.748545 -1.241437 0.711243 11 6 0 1.943596 -0.583734 0.376531 12 1 0 2.634378 0.173765 -0.099841 13 1 0 1.989569 -0.635278 1.484257 14 6 0 1.678223 -1.667247 -0.351740 15 1 0 1.387965 -2.627544 0.112398 16 1 0 1.614082 -1.647283 -1.448613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104930 0.000000 3 C 1.336699 2.127402 0.000000 4 H 2.147587 2.515630 1.093663 0.000000 5 H 2.189023 3.187435 1.192495 1.936785 0.000000 6 C 1.456514 2.163475 2.461300 3.460201 2.742867 7 H 2.158191 2.420015 3.313439 4.189384 3.711966 8 C 2.487402 3.353727 3.099654 4.189723 2.906798 9 H 2.813116 3.803313 2.997593 4.052769 2.518818 10 H 3.485649 4.249767 4.166227 5.255668 3.899360 11 C 3.567493 4.539509 2.452014 2.810321 1.400409 12 H 3.745494 4.536372 2.442386 2.332083 1.846233 13 H 4.019656 5.013650 3.005760 3.385599 1.907169 14 C 4.040891 5.041848 3.159786 3.676899 2.187375 15 H 4.706481 5.765741 4.001786 4.651366 2.937272 16 H 4.119557 5.001879 3.326425 3.760060 2.674132 6 7 8 9 10 6 C 0.000000 7 H 1.104926 0.000000 8 C 1.341276 2.122572 0.000000 9 H 2.149453 3.119602 1.091683 0.000000 10 H 2.136548 2.476139 1.100257 1.838520 0.000000 11 C 4.028847 5.024699 3.873660 3.178194 4.749820 12 H 4.559878 5.522265 4.652978 4.029276 5.624634 13 H 4.272031 5.146338 4.109882 3.554333 4.838874 14 C 4.296209 5.374182 3.782038 2.819265 4.572475 15 H 4.639332 5.672977 3.843573 2.830060 4.403478 16 H 4.517604 5.622402 4.037552 3.049151 4.884895 11 12 13 14 15 11 C 0.000000 12 H 1.130448 0.000000 13 H 1.109877 1.892007 0.000000 14 C 1.332218 2.089739 2.129033 0.000000 15 H 2.134397 3.073422 2.492599 1.105371 0.000000 16 H 2.137959 2.485238 3.125200 1.098928 1.857094 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 -1.361002 -0.999996 0.261113 2 1 0 -2.095657 -1.751984 0.601209 3 6 0 -0.081917 -1.331500 0.059098 4 1 0 0.302282 -2.352651 0.134857 5 1 0 0.676213 -0.524322 -0.383337 6 6 0 -1.943631 0.261144 -0.176498 7 1 0 -2.964850 0.168120 -0.587983 8 6 0 -1.399292 1.473724 0.003404 9 1 0 -0.382120 1.635253 0.365402 10 1 0 -1.910771 2.392614 -0.320010 11 6 0 2.042601 -0.234989 -0.485384 12 1 0 2.348678 -1.277869 -0.174527 13 1 0 2.081528 -0.035834 -1.576552 14 6 0 2.287890 0.730724 0.398944 15 1 0 2.430807 1.782893 0.091765 16 1 0 2.245988 0.569138 1.485120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9698101 1.9864551 1.5203982 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 133.6008386451 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.009287 -0.000598 -0.012487 Ang= -1.78 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) = 0.131449222857 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0062 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 0.006542104 0.003460149 0.016727407 2 1 -0.000376442 -0.002146634 -0.003455907 3 6 -0.015833326 -0.002872228 0.016345863 4 1 0.000467733 -0.003985362 -0.006958003 5 1 -0.046351608 0.053132288 -0.017248186 6 6 -0.004920029 -0.012116430 -0.017890426 7 1 0.000924770 0.000126696 0.001144334 8 6 0.001154317 0.011124974 0.012779746 9 1 0.002886632 -0.000659994 -0.005982738 10 1 -0.000302106 0.001567119 -0.001762031 11 6 0.078208100 -0.031098734 0.006419835 12 1 -0.010659244 -0.000523363 0.008186945 13 1 -0.001689673 0.002633946 -0.002687237 14 6 -0.012972250 -0.021614134 -0.003638644 15 1 -0.003454203 0.004628790 -0.002895251 16 1 0.006375224 -0.001657084 0.000914294 ------------------------------------------------------------------- Cartesian Forces: Max 0.078208100 RMS 0.017736653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073169055 RMS 0.010804188 Search for a saddle point. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.26136 0.00538 0.00846 0.01984 0.02872 Eigenvalues --- 0.04044 0.04132 0.05537 0.06769 0.08155 Eigenvalues --- 0.08420 0.09162 0.09549 0.10335 0.10470 Eigenvalues --- 0.11187 0.11546 0.11876 0.14640 0.16725 Eigenvalues --- 0.17339 0.21360 0.22181 0.26280 0.30811 Eigenvalues --- 0.32044 0.35116 0.36629 0.38067 0.38883 Eigenvalues --- 0.40130 0.48102 0.56852 0.58484 0.59124 Eigenvalues --- 0.73483 0.80343 0.87125 1.09599 1.34869 Eigenvalues --- 1.73183 30.54051 Eigenvectors required to have negative eigenvalues: D6 D17 D8 D4 D2 1 -0.34142 -0.33653 -0.33073 -0.31906 -0.30793 A22 D3 D1 D5 D7 1 0.30231 -0.23048 -0.21935 -0.21740 -0.20670 RFO step: Lambda0=1.105499207D-04 Lambda=-2.09209549D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12403382 RMS(Int)= 0.00891858 Iteration 2 RMS(Cart)= 0.01699008 RMS(Int)= 0.00077544 Iteration 3 RMS(Cart)= 0.00011012 RMS(Int)= 0.00076975 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00076975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08801 -0.00034 0.00000 0.00161 0.00161 2.08962 R2 2.52599 -0.00570 0.00000 -0.00562 -0.00562 2.52038 R3 2.75241 -0.00500 0.00000 -0.01982 -0.01982 2.73259 R4 2.06672 -0.00081 0.00000 -0.00019 -0.00019 2.06653 R5 2.25349 -0.00608 0.00000 -0.05548 -0.05557 2.19792 R6 2.64639 0.07317 0.00000 0.23822 0.23827 2.88466 R7 2.08801 -0.00021 0.00000 0.00416 0.00416 2.09217 R8 2.53464 -0.01214 0.00000 -0.01597 -0.01597 2.51868 R9 2.06298 0.00449 0.00000 0.00655 0.00655 2.06954 R10 2.07918 -0.00133 0.00000 -0.00260 -0.00260 2.07659 R11 2.13624 -0.01044 0.00000 -0.02548 -0.02544 2.11079 R12 2.09736 -0.00287 0.00000 -0.00033 -0.00033 2.09703 R13 2.51753 0.02024 0.00000 0.00822 0.00822 2.52574 R14 2.08885 -0.00433 0.00000 -0.01470 -0.01470 2.07415 R15 2.07667 -0.00131 0.00000 -0.02551 -0.02551 2.05116 A1 2.11060 -0.00063 0.00000 0.00326 0.00183 2.11243 A2 1.99961 -0.00067 0.00000 -0.00179 -0.00322 1.99639 A3 2.15568 0.00247 0.00000 0.01564 0.01422 2.16990 A4 2.16186 0.00019 0.00000 0.00300 0.00223 2.16409 A5 2.09042 0.00316 0.00000 0.01150 0.01120 2.10162 A6 2.02013 -0.00228 0.00000 -0.00554 -0.00614 2.01400 A7 1.99183 0.00113 0.00000 -0.00703 -0.00809 1.98374 A8 2.18970 -0.00238 0.00000 0.02135 0.02029 2.20999 A9 2.09573 0.00153 0.00000 -0.00567 -0.00673 2.08900 A10 2.16082 -0.00232 0.00000 0.03318 0.03240 2.19321 A11 2.12579 0.00034 0.00000 -0.00891 -0.00970 2.11609 A12 1.99001 0.00246 0.00000 -0.01646 -0.01724 1.97277 A13 1.62436 -0.00349 0.00000 -0.03644 -0.03563 1.58873 A14 1.71422 -0.00563 0.00000 0.00411 0.00415 1.71838 A15 1.85568 0.00299 0.00000 -0.02047 -0.01974 1.83594 A16 2.01130 -0.00511 0.00000 -0.04838 -0.04843 1.96287 A17 2.02234 0.00583 0.00000 0.06362 0.06253 2.08487 A18 2.11307 0.00221 0.00000 0.01032 0.00983 2.12289 A19 2.12862 0.00111 0.00000 0.00772 0.00762 2.13624 A20 2.14419 -0.00013 0.00000 0.01437 0.01428 2.15847 A21 2.00376 -0.00086 0.00000 -0.02503 -0.02513 1.97864 A22 2.48927 0.02120 0.00000 -0.03134 -0.03163 2.45764 A23 3.30098 -0.00680 0.00000 0.08887 0.09092 3.39190 D1 0.08673 -0.00280 0.00000 -0.02046 -0.02194 0.06479 D2 3.06425 0.00508 0.00000 0.04674 0.04839 3.11263 D3 -2.84519 -0.00977 0.00000 -0.12277 -0.12441 -2.96959 D4 0.13233 -0.00189 0.00000 -0.05556 -0.05408 0.07825 D5 -0.50324 -0.00418 0.00000 -0.16525 -0.16525 -0.66849 D6 2.52092 -0.00128 0.00000 -0.08048 -0.08044 2.44048 D7 2.44074 0.00237 0.00000 -0.06844 -0.06848 2.37226 D8 -0.81828 0.00527 0.00000 0.01633 0.01632 -0.80196 D9 2.92958 0.00236 0.00000 0.21772 0.21877 -3.13484 D10 -1.39382 0.00209 0.00000 0.15611 0.15685 -1.23696 D11 0.95894 -0.00647 0.00000 0.15245 0.15304 1.11199 D12 -0.19446 0.00355 0.00000 0.26704 0.26606 0.07160 D13 1.76533 0.00328 0.00000 0.20543 0.20414 1.96948 D14 -2.16509 -0.00528 0.00000 0.20177 0.20033 -1.96476 D15 0.17037 -0.00513 0.00000 -0.00960 -0.00961 0.16076 D16 -3.10158 -0.00013 0.00000 0.06632 0.06634 -3.03524 D17 -3.09510 -0.00211 0.00000 0.07989 0.07987 -3.01523 D18 -0.08387 0.00288 0.00000 0.15581 0.15582 0.07195 D19 -1.81175 0.00397 0.00000 -0.00740 -0.00777 -1.81952 D20 1.20009 0.00504 0.00000 -0.03799 -0.03836 1.16173 D21 2.69517 0.00410 0.00000 0.02157 0.02211 2.71728 D22 -0.57617 0.00517 0.00000 -0.00903 -0.00847 -0.58465 D23 0.11697 0.00017 0.00000 -0.01197 -0.01215 0.10481 D24 3.12880 0.00124 0.00000 -0.04256 -0.04274 3.08606 Item Value Threshold Converged? Maximum Force 0.073169 0.000015 NO RMS Force 0.010804 0.000010 NO Maximum Displacement 0.360728 0.000060 NO RMS Displacement 0.138466 0.000040 NO Predicted change in Energy=-1.488593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897022 1.459179 -0.393465 2 1 0 -1.253629 2.372007 -0.905642 3 6 0 0.405301 1.186466 -0.301780 4 1 0 1.195928 1.851264 -0.660703 5 1 0 0.769857 0.238073 0.264279 6 6 0 -1.938249 0.692243 0.253565 7 1 0 -2.714327 1.316287 0.737310 8 6 0 -2.048284 -0.635785 0.279301 9 1 0 -1.289583 -1.346118 -0.065887 10 1 0 -2.930302 -1.126295 0.714029 11 6 0 2.030689 -0.610697 0.405991 12 1 0 2.666301 0.239398 0.058157 13 1 0 2.032420 -0.717169 1.510570 14 6 0 1.838740 -1.660162 -0.399109 15 1 0 1.578854 -2.655397 -0.016123 16 1 0 1.781027 -1.586442 -1.480493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105780 0.000000 3 C 1.333725 2.126548 0.000000 4 H 2.146062 2.516247 1.093560 0.000000 5 H 2.168458 3.164947 1.163087 1.907751 0.000000 6 C 1.446027 2.152690 2.458636 3.464431 2.745947 7 H 2.145150 2.438744 3.290690 4.186971 3.677749 8 C 2.483322 3.329020 3.111001 4.194511 2.950554 9 H 2.851509 3.811946 3.056510 4.093265 2.619153 10 H 3.470655 4.203889 4.184134 5.270817 3.969250 11 C 3.673555 4.626408 2.524404 2.809967 1.526496 12 H 3.793296 4.565390 2.477622 2.297144 1.907614 13 H 4.116244 5.116562 3.091270 3.465688 2.014893 14 C 4.149061 5.106634 3.188653 3.579351 2.277255 15 H 4.816854 5.838578 4.027249 4.568601 3.017494 16 H 4.198735 5.020848 3.312250 3.582209 2.719476 6 7 8 9 10 6 C 0.000000 7 H 1.107130 0.000000 8 C 1.332827 2.112811 0.000000 9 H 2.162807 3.124648 1.095151 0.000000 10 H 2.122092 2.452223 1.098883 1.829905 0.000000 11 C 4.180114 5.132077 4.081016 3.433324 4.997215 12 H 4.630890 5.529204 4.800225 4.263597 5.798038 13 H 4.396899 5.221540 4.263190 3.730482 5.042864 14 C 4.497271 5.557078 4.076585 3.161655 4.926241 15 H 4.863069 5.896892 4.161999 3.153509 4.817028 16 H 4.693866 5.792468 4.320213 3.389323 5.217689 11 12 13 14 15 11 C 0.000000 12 H 1.116984 0.000000 13 H 1.109700 1.851034 0.000000 14 C 1.336565 2.121857 2.138602 0.000000 15 H 2.136149 3.093202 2.508633 1.097593 0.000000 16 H 2.138511 2.546535 3.124946 1.085429 1.824258 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 -1.354050 -1.017844 0.251275 2 1 0 -2.034222 -1.787648 0.660562 3 6 0 -0.057447 -1.272262 0.069846 4 1 0 0.405326 -2.246736 0.249052 5 1 0 0.642664 -0.464295 -0.388200 6 6 0 -2.013566 0.197442 -0.171940 7 1 0 -2.992240 0.025023 -0.660003 8 6 0 -1.573884 1.443321 0.003825 9 1 0 -0.580552 1.724202 0.369550 10 1 0 -2.193597 2.309798 -0.265834 11 6 0 2.134381 -0.174103 -0.532277 12 1 0 2.379829 -1.252378 -0.375017 13 1 0 2.142397 0.110537 -1.604820 14 6 0 2.413615 0.710600 0.429875 15 1 0 2.569025 1.776912 0.221221 16 1 0 2.367073 0.481661 1.489865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1174422 1.8073897 1.4351177 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 132.4986735366 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.006631 -0.002028 -0.012321 Ang= -1.62 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) = 0.115166983639 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.008428919 0.005569853 0.004305712 2 1 0.000088615 -0.001025474 -0.001113528 3 6 -0.009087287 -0.004878384 0.012881629 4 1 -0.000270688 -0.001795248 -0.004326332 5 1 -0.033555219 0.036485791 -0.013647643 6 6 -0.006650959 -0.003817375 -0.003268796 7 1 -0.001297532 -0.000162971 -0.002342474 8 6 -0.000753566 -0.001867593 0.006218377 9 1 0.001752952 0.002723096 -0.005624737 10 1 -0.000258050 0.000446206 0.001854263 11 6 0.062737302 -0.029133602 0.007276327 12 1 -0.010128108 0.000547621 0.000620969 13 1 -0.003892451 0.000541433 -0.003591442 14 6 -0.010852685 -0.004980632 0.007918142 15 1 -0.003984764 0.000035848 0.001600025 16 1 0.007723521 0.001311432 -0.008760492 ------------------------------------------------------------------- Cartesian Forces: Max 0.062737302 RMS 0.013351836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052328092 RMS 0.007674981 Search for a saddle point. Step number 12 out of a maximum of 72 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 --- -1.26030 0.00558 0.00971 0.01496 0.03044 Eigenvalues --- 0.04016 0.04139 0.05544 0.06748 0.08207 Eigenvalues --- 0.08433 0.09148 0.09592 0.10366 0.10491 Eigenvalues --- 0.11206 0.11588 0.11826 0.14670 0.16526 Eigenvalues --- 0.17367 0.21359 0.22277 0.26313 0.30801 Eigenvalues --- 0.32035 0.35107 0.36629 0.38069 0.38865 Eigenvalues --- 0.40088 0.48110 0.56848 0.58437 0.59075 Eigenvalues --- 0.73170 0.80332 0.86854 1.09587 1.34350 Eigenvalues --- 1.71797 30.45267 Eigenvectors required to have negative eigenvalues: D6 D17 D8 D4 D2 1 -0.34314 -0.33562 -0.33066 -0.32467 -0.31151 A22 D3 D5 D1 D7 1 0.30365 -0.22854 -0.22043 -0.21538 -0.20794 RFO step: Lambda0=9.178715873D-05 Lambda=-1.67171384D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.13451849 RMS(Int)= 0.00900016 Iteration 2 RMS(Cart)= 0.01712549 RMS(Int)= 0.00074544 Iteration 3 RMS(Cart)= 0.00010807 RMS(Int)= 0.00074104 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00074104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08962 -0.00036 0.00000 -0.00006 -0.00006 2.08956 R2 2.52038 -0.00090 0.00000 -0.00138 -0.00138 2.51899 R3 2.73259 0.00519 0.00000 0.01886 0.01886 2.75146 R4 2.06653 0.00013 0.00000 0.00252 0.00252 2.06905 R5 2.19792 -0.00522 0.00000 -0.06020 -0.06023 2.13769 R6 2.88466 0.05233 0.00000 0.23555 0.23557 3.12023 R7 2.09217 -0.00021 0.00000 -0.00115 -0.00115 2.09102 R8 2.51868 -0.00131 0.00000 0.00279 0.00279 2.52146 R9 2.06954 0.00122 0.00000 -0.00920 -0.00920 2.06033 R10 2.07659 0.00074 0.00000 -0.00190 -0.00190 2.07469 R11 2.11079 -0.00575 0.00000 -0.01505 -0.01505 2.09574 R12 2.09703 -0.00363 0.00000 -0.01328 -0.01328 2.08375 R13 2.52574 0.00342 0.00000 -0.01445 -0.01445 2.51130 R14 2.07415 0.00147 0.00000 0.01051 0.01051 2.08466 R15 2.05116 0.00841 0.00000 0.03051 0.03051 2.08167 A1 2.11243 -0.00084 0.00000 -0.00319 -0.00370 2.10873 A2 1.99639 -0.00053 0.00000 -0.01506 -0.01558 1.98081 A3 2.16990 0.00166 0.00000 0.02348 0.02297 2.19286 A4 2.16409 -0.00199 0.00000 -0.01863 -0.01956 2.14453 A5 2.10162 0.00370 0.00000 0.02425 0.02342 2.12504 A6 2.01400 -0.00134 0.00000 0.00045 -0.00043 2.01356 A7 1.98374 0.00217 0.00000 -0.00394 -0.00412 1.97962 A8 2.20999 -0.00405 0.00000 -0.00076 -0.00094 2.20905 A9 2.08900 0.00189 0.00000 0.00569 0.00551 2.09451 A10 2.19321 -0.00559 0.00000 -0.04592 -0.04662 2.14659 A11 2.11609 0.00190 0.00000 0.01097 0.01027 2.12636 A12 1.97277 0.00378 0.00000 0.03198 0.03128 2.00404 A13 1.58873 -0.00345 0.00000 -0.09220 -0.09121 1.49751 A14 1.71838 -0.00481 0.00000 0.01718 0.01728 1.73565 A15 1.83594 0.00165 0.00000 -0.03128 -0.03007 1.80587 A16 1.96287 -0.00141 0.00000 -0.00495 -0.00583 1.95703 A17 2.08487 0.00315 0.00000 0.03821 0.03443 2.11930 A18 2.12289 0.00130 0.00000 0.01741 0.01582 2.13871 A19 2.13624 -0.00065 0.00000 -0.02159 -0.02159 2.11465 A20 2.15847 -0.00144 0.00000 0.00884 0.00884 2.16731 A21 1.97864 0.00234 0.00000 0.01333 0.01333 1.99197 A22 2.45764 0.01659 0.00000 0.01154 0.01153 2.46918 A23 3.39190 -0.00631 0.00000 0.09050 0.09052 3.48242 D1 0.06479 -0.00215 0.00000 -0.00920 -0.00934 0.05544 D2 3.11263 0.00276 0.00000 0.07254 0.07283 -3.09772 D3 -2.96959 -0.00558 0.00000 -0.07088 -0.07117 -3.04077 D4 0.07825 -0.00067 0.00000 0.01085 0.01100 0.08925 D5 -0.66849 -0.00139 0.00000 -0.13933 -0.13921 -0.80770 D6 2.44048 -0.00082 0.00000 -0.10318 -0.10316 2.33732 D7 2.37226 0.00180 0.00000 -0.08084 -0.08086 2.29140 D8 -0.80196 0.00238 0.00000 -0.04469 -0.04481 -0.84676 D9 -3.13484 0.00039 0.00000 0.18708 0.18872 -2.94612 D10 -1.23696 0.00303 0.00000 0.15829 0.15797 -1.07899 D11 1.11199 -0.00393 0.00000 0.14926 0.14825 1.26023 D12 0.07160 0.00071 0.00000 0.25138 0.25275 0.32435 D13 1.96948 0.00336 0.00000 0.22259 0.22200 2.19147 D14 -1.96476 -0.00361 0.00000 0.21356 0.21228 -1.75248 D15 0.16076 -0.00400 0.00000 0.01252 0.01244 0.17320 D16 -3.03524 -0.00174 0.00000 -0.05868 -0.05869 -3.09393 D17 -3.01523 -0.00339 0.00000 0.05046 0.05047 -2.96476 D18 0.07195 -0.00113 0.00000 -0.02073 -0.02065 0.05130 D19 -1.81952 0.00307 0.00000 -0.05850 -0.05876 -1.87828 D20 1.16173 0.00523 0.00000 -0.05261 -0.05287 1.10886 D21 2.71728 0.00502 0.00000 0.05800 0.05867 2.77595 D22 -0.58465 0.00718 0.00000 0.06389 0.06456 -0.52009 D23 0.10481 -0.00119 0.00000 -0.05113 -0.05154 0.05327 D24 3.08606 0.00097 0.00000 -0.04524 -0.04565 3.04042 Item Value Threshold Converged? Maximum Force 0.052328 0.000015 NO RMS Force 0.007675 0.000010 NO Maximum Displacement 0.385871 0.000060 NO RMS Displacement 0.148629 0.000040 NO Predicted change in Energy=-1.153019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918220 1.423495 -0.411135 2 1 0 -1.254202 2.286709 -1.015002 3 6 0 0.376404 1.121808 -0.312101 4 1 0 1.164632 1.728115 -0.770231 5 1 0 0.734587 0.218332 0.266766 6 6 0 -2.004833 0.732338 0.268228 7 1 0 -2.709227 1.415611 0.779455 8 6 0 -2.199112 -0.586757 0.319262 9 1 0 -1.458853 -1.309594 -0.024593 10 1 0 -3.073069 -1.024414 0.819255 11 6 0 2.117478 -0.663774 0.456014 12 1 0 2.653673 0.280299 0.229869 13 1 0 2.060291 -0.859676 1.539635 14 6 0 1.997006 -1.626787 -0.451798 15 1 0 1.783048 -2.667500 -0.155005 16 1 0 1.958119 -1.451355 -1.538618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105747 0.000000 3 C 1.332994 2.123661 0.000000 4 H 2.135419 2.494533 1.094895 0.000000 5 H 2.154934 3.142673 1.131217 1.881421 0.000000 6 C 1.456009 2.150859 2.481685 3.480730 2.787226 7 H 2.150645 2.469005 3.286173 4.184013 3.681872 8 C 2.493046 3.306043 3.154536 4.226157 3.042617 9 H 2.812734 3.735797 3.059827 4.082441 2.688983 10 H 3.485612 4.199561 4.217238 5.297262 4.043254 11 C 3.784719 4.715661 2.609529 2.851793 1.651155 12 H 3.804760 4.565837 2.487534 2.305128 1.920440 13 H 4.229645 5.235625 3.192285 3.582506 2.130678 14 C 4.219528 5.118887 3.193844 3.471255 2.348297 15 H 4.909042 5.874407 4.045019 4.481336 3.099223 16 H 4.220108 4.956441 3.259960 3.365869 2.746689 6 7 8 9 10 6 C 0.000000 7 H 1.106520 0.000000 8 C 1.334301 2.116949 0.000000 9 H 2.133852 3.104299 1.090281 0.000000 10 H 2.128600 2.467324 1.097878 1.843664 0.000000 11 C 4.356357 5.265504 4.319442 3.665816 5.215724 12 H 4.680544 5.509235 4.930446 4.416489 5.902984 13 H 4.547112 5.338830 4.439180 3.877320 5.186277 14 C 4.700918 5.737665 4.391311 3.496581 5.261567 15 H 5.107452 6.142112 4.517967 3.517220 5.218312 16 H 4.872187 5.947864 4.634849 3.740063 5.572674 11 12 13 14 15 11 C 0.000000 12 H 1.109017 0.000000 13 H 1.102671 1.834974 0.000000 14 C 1.328920 2.129050 2.135011 0.000000 15 H 2.121345 3.097681 2.493371 1.103154 0.000000 16 H 2.150404 2.570986 3.136266 1.101574 1.850417 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 -1.327696 -1.032388 0.246092 2 1 0 -1.942351 -1.816671 0.725442 3 6 0 -0.021370 -1.212386 0.051198 4 1 0 0.493913 -2.145323 0.302007 5 1 0 0.630207 -0.404816 -0.399281 6 6 0 -2.095299 0.132212 -0.171584 7 1 0 -3.027984 -0.125144 -0.708476 8 6 0 -1.772944 1.411097 0.030651 9 1 0 -0.799034 1.725552 0.406591 10 1 0 -2.433543 2.230943 -0.280472 11 6 0 2.235954 -0.071826 -0.591653 12 1 0 2.379835 -1.171457 -0.597159 13 1 0 2.212668 0.349154 -1.610533 14 6 0 2.530538 0.660194 0.477644 15 1 0 2.718113 1.744015 0.393409 16 1 0 2.473078 0.292323 1.514386 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2825250 1.6413696 1.3530609 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 131.3758225332 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.016483 -0.001646 -0.012993 Ang= -2.41 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) = 0.103730137769 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0049 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 -0.000800305 -0.000312937 0.002367808 2 1 0.000372805 0.000546083 0.000662814 3 6 -0.010834541 -0.001855191 0.004769866 4 1 0.000161320 -0.000627942 -0.002116844 5 1 -0.024252170 0.021880567 -0.006282328 6 6 0.000641254 -0.000442337 -0.001293508 7 1 -0.002078870 0.000131861 -0.003542130 8 6 0.003844933 0.005614537 0.009307877 9 1 0.001047835 -0.003061089 -0.007549392 10 1 -0.000721303 0.000212225 -0.000685033 11 6 0.049785095 -0.014693917 0.007976388 12 1 -0.007044748 0.001400041 -0.001466664 13 1 -0.003154676 -0.001159158 -0.000477635 14 6 -0.012204875 -0.010105405 -0.003006903 15 1 -0.002958160 0.002257004 -0.001800431 16 1 0.008196405 0.000215659 0.003136115 ------------------------------------------------------------------- Cartesian Forces: Max 0.049785095 RMS 0.009853431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039661951 RMS 0.005962282 Search for a saddle point. Step number 13 out of a maximum of 72 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 --- -1.25731 0.00541 0.00954 0.01418 0.03131 Eigenvalues --- 0.04040 0.04171 0.05561 0.06716 0.08205 Eigenvalues --- 0.08454 0.09144 0.09637 0.10361 0.10516 Eigenvalues --- 0.11206 0.11571 0.11777 0.14739 0.16296 Eigenvalues --- 0.17391 0.21419 0.22356 0.26345 0.30759 Eigenvalues --- 0.32038 0.35109 0.36632 0.38082 0.38876 Eigenvalues --- 0.40091 0.48140 0.56850 0.58449 0.59069 Eigenvalues --- 0.72600 0.80332 0.86687 1.09605 1.34065 Eigenvalues --- 1.71340 30.41897 Eigenvectors required to have negative eigenvalues: D6 D17 D8 D4 D2 1 0.34506 0.33481 0.33158 0.32769 0.31334 A22 D3 D5 D1 D7 1 -0.30434 0.22708 0.22322 0.21273 0.20974 RFO step: Lambda0=9.660699013D-05 Lambda=-1.20039018D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.14669778 RMS(Int)= 0.01250308 Iteration 2 RMS(Cart)= 0.02415569 RMS(Int)= 0.00069175 Iteration 3 RMS(Cart)= 0.00025199 RMS(Int)= 0.00067040 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00067040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 -0.00005 0.00000 0.00190 0.00190 2.09146 R2 2.51899 -0.00158 0.00000 -0.00365 -0.00365 2.51535 R3 2.75146 -0.00496 0.00000 -0.01019 -0.01019 2.74126 R4 2.06905 0.00065 0.00000 0.00467 0.00467 2.07372 R5 2.13769 0.00204 0.00000 -0.04193 -0.04197 2.09572 R6 3.12023 0.03966 0.00000 0.24363 0.24365 3.36388 R7 2.09102 -0.00023 0.00000 0.00029 0.00029 2.09131 R8 2.52146 -0.00330 0.00000 -0.00707 -0.00707 2.51439 R9 2.06033 0.00512 0.00000 0.01317 0.01317 2.07351 R10 2.07469 0.00018 0.00000 0.00101 0.00101 2.07570 R11 2.09574 -0.00220 0.00000 -0.01788 -0.01786 2.07788 R12 2.08375 -0.00010 0.00000 -0.00379 -0.00379 2.07996 R13 2.51130 0.00730 0.00000 0.00180 0.00180 2.51310 R14 2.08466 -0.00204 0.00000 -0.00521 -0.00521 2.07945 R15 2.08167 -0.00335 0.00000 -0.05142 -0.05142 2.03026 A1 2.10873 0.00094 0.00000 -0.00798 -0.00830 2.10043 A2 1.98081 0.00158 0.00000 0.00232 0.00200 1.98281 A3 2.19286 -0.00249 0.00000 0.00740 0.00708 2.19994 A4 2.14453 -0.00160 0.00000 -0.01650 -0.01773 2.12681 A5 2.12504 0.00257 0.00000 0.03650 0.03559 2.16063 A6 2.01356 -0.00095 0.00000 -0.01919 -0.02025 1.99332 A7 1.97962 0.00234 0.00000 0.00031 0.00001 1.97963 A8 2.20905 -0.00487 0.00000 -0.00447 -0.00477 2.20428 A9 2.09451 0.00253 0.00000 0.00402 0.00372 2.09823 A10 2.14659 0.00006 0.00000 0.02291 0.02166 2.16825 A11 2.12636 0.00001 0.00000 0.00006 -0.00119 2.12517 A12 2.00404 0.00056 0.00000 -0.01336 -0.01461 1.98943 A13 1.49751 -0.00189 0.00000 -0.08065 -0.07959 1.41792 A14 1.73565 -0.00382 0.00000 0.00915 0.00892 1.74457 A15 1.80587 0.00118 0.00000 -0.01704 -0.01590 1.78997 A16 1.95703 -0.00024 0.00000 0.00577 0.00499 1.96202 A17 2.11930 0.00200 0.00000 0.04259 0.03983 2.15913 A18 2.13871 -0.00004 0.00000 -0.01343 -0.01445 2.12426 A19 2.11465 0.00256 0.00000 0.00262 0.00241 2.11706 A20 2.16731 -0.00259 0.00000 0.01232 0.01212 2.17943 A21 1.99197 0.00033 0.00000 -0.01027 -0.01048 1.98149 A22 2.46918 0.01270 0.00000 -0.00583 -0.00580 2.46338 A23 3.48242 -0.00470 0.00000 0.10076 0.10148 3.58390 D1 0.05544 -0.00188 0.00000 -0.01001 -0.01066 0.04478 D2 -3.09772 0.00027 0.00000 0.07969 0.08020 -3.01752 D3 -3.04077 -0.00290 0.00000 -0.06010 -0.06061 -3.10138 D4 0.08925 -0.00076 0.00000 0.02960 0.03026 0.11950 D5 -0.80770 0.00046 0.00000 -0.10399 -0.10403 -0.91173 D6 2.33732 -0.00043 0.00000 -0.05798 -0.05808 2.27924 D7 2.29140 0.00142 0.00000 -0.05734 -0.05724 2.23416 D8 -0.84676 0.00053 0.00000 -0.01133 -0.01129 -0.85805 D9 -2.94612 -0.00019 0.00000 0.19702 0.19818 -2.74794 D10 -1.07899 0.00323 0.00000 0.17860 0.17888 -0.90011 D11 1.26023 -0.00212 0.00000 0.14469 0.14406 1.40429 D12 0.32435 -0.00094 0.00000 0.27024 0.27064 0.59499 D13 2.19147 0.00248 0.00000 0.25182 0.25134 2.44281 D14 -1.75248 -0.00288 0.00000 0.21791 0.21652 -1.53596 D15 0.17320 -0.00504 0.00000 -0.07591 -0.07595 0.09725 D16 -3.09393 0.00130 0.00000 0.02016 0.02015 -3.07378 D17 -2.96476 -0.00599 0.00000 -0.02715 -0.02714 -2.99190 D18 0.05130 0.00035 0.00000 0.06892 0.06896 0.12026 D19 -1.87828 0.00307 0.00000 -0.04195 -0.04246 -1.92075 D20 1.10886 0.00559 0.00000 -0.00412 -0.00462 1.10424 D21 2.77595 0.00405 0.00000 0.05408 0.05463 2.83059 D22 -0.52009 0.00658 0.00000 0.09192 0.09248 -0.42761 D23 0.05327 -0.00096 0.00000 -0.05002 -0.05007 0.00320 D24 3.04042 0.00156 0.00000 -0.01218 -0.01222 3.02820 Item Value Threshold Converged? Maximum Force 0.039662 0.000015 NO RMS Force 0.005962 0.000010 NO Maximum Displacement 0.489462 0.000060 NO RMS Displacement 0.166854 0.000040 NO Predicted change in Energy=-8.422577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956983 1.390590 -0.429052 2 1 0 -1.257208 2.199733 -1.121914 3 6 0 0.323336 1.045794 -0.312307 4 1 0 1.116827 1.571341 -0.858554 5 1 0 0.676206 0.173493 0.274606 6 6 0 -2.070439 0.792381 0.282738 7 1 0 -2.712716 1.532640 0.796767 8 6 0 -2.323755 -0.508734 0.398155 9 1 0 -1.659114 -1.301745 0.032985 10 1 0 -3.225788 -0.879595 0.903441 11 6 0 2.207178 -0.709102 0.488752 12 1 0 2.612303 0.308926 0.396335 13 1 0 2.099893 -1.024497 1.537791 14 6 0 2.178037 -1.585435 -0.511126 15 1 0 2.042060 -2.661338 -0.324523 16 1 0 2.177885 -1.327601 -1.554094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106754 0.000000 3 C 1.331064 2.117820 0.000000 4 H 2.125519 2.469873 1.097367 0.000000 5 H 2.154940 3.129538 1.109005 1.852614 0.000000 6 C 1.450615 2.148263 2.479608 3.473902 2.815519 7 H 2.146022 2.498971 3.268743 4.172168 3.688458 8 C 2.481888 3.283889 3.150937 4.212320 3.079036 9 H 2.820485 3.708864 3.091969 4.093326 2.772802 10 H 3.475162 4.178473 4.216805 5.288669 4.090231 11 C 3.906787 4.801826 2.696333 2.864354 1.780086 12 H 3.819825 4.566546 2.506893 2.324842 1.944642 13 H 4.364127 5.360953 3.296228 3.667051 2.248933 14 C 4.323403 5.147957 3.225338 3.348449 2.442683 15 H 5.042153 5.928829 4.086195 4.365412 3.203246 16 H 4.299033 4.942543 3.257973 3.164410 2.802226 6 7 8 9 10 6 C 0.000000 7 H 1.106675 0.000000 8 C 1.330560 2.115984 0.000000 9 H 2.148704 3.118842 1.097253 0.000000 10 H 2.124996 2.468502 1.098415 1.841296 0.000000 11 C 4.538160 5.415315 4.536266 3.937913 5.451436 12 H 4.709003 5.478471 5.003323 4.579442 5.979385 13 H 4.718885 5.499934 4.597113 4.058503 5.365285 14 C 4.932928 5.945791 4.717225 3.885906 5.630322 15 H 5.404590 6.438528 4.921008 3.959167 5.694974 16 H 5.090829 6.133963 4.974594 4.152355 5.953140 11 12 13 14 15 11 C 0.000000 12 H 1.099567 0.000000 13 H 1.100666 1.828524 0.000000 14 C 1.329874 2.144919 2.125751 0.000000 15 H 2.121298 3.109225 2.480083 1.100399 0.000000 16 H 2.134624 2.582850 3.107685 1.074365 1.819106 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 -1.327444 -1.028495 0.238273 2 1 0 -1.866043 -1.833411 0.773928 3 6 0 -0.018243 -1.126012 0.018692 4 1 0 0.554999 -2.012214 0.319113 5 1 0 0.598139 -0.308964 -0.408390 6 6 0 -2.180032 0.075209 -0.160744 7 1 0 -3.075951 -0.243333 -0.726949 8 6 0 -1.943679 1.368043 0.046884 9 1 0 -1.015638 1.764463 0.477644 10 1 0 -2.672309 2.141162 -0.232221 11 6 0 2.332332 0.018681 -0.640615 12 1 0 2.339662 -1.064355 -0.830424 13 1 0 2.292035 0.607356 -1.569757 14 6 0 2.680923 0.566994 0.519730 15 1 0 2.939699 1.634024 0.592948 16 1 0 2.642268 0.068754 1.470794 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5862404 1.4861869 1.2718831 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 130.3955652649 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 -0.021773 -0.002619 -0.007191 Ang= -2.64 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) = 0.956282927978E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0045 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 -0.000547203 0.000552183 -0.002957760 2 1 0.000338741 0.001891693 0.002437553 3 6 -0.006553462 0.000476851 -0.005437073 4 1 0.000290235 0.000897174 -0.000294189 5 1 -0.017936935 0.010606549 0.001543176 6 6 0.002256346 0.001454348 0.005303137 7 1 -0.003078050 0.000034456 -0.004086077 8 6 0.000157208 -0.003398700 0.002509434 9 1 -0.000287820 0.001565726 -0.004138782 10 1 0.000238879 0.000385330 0.001334435 11 6 0.035931926 -0.014829122 0.006915057 12 1 -0.004119664 0.003366418 -0.003411300 13 1 -0.001917518 -0.001045662 0.000609299 14 6 -0.008494275 -0.008028790 0.014489054 15 1 -0.003477109 -0.000205290 0.000261277 16 1 0.007198701 0.006276836 -0.015077242 ------------------------------------------------------------------- Cartesian Forces: Max 0.035931926 RMS 0.007788261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029360889 RMS 0.004972384 Search for a saddle point. Step number 14 out of a maximum of 72 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 --- -1.25466 0.00407 0.00760 0.01407 0.03298 Eigenvalues --- 0.04076 0.04186 0.05557 0.06622 0.08228 Eigenvalues --- 0.08441 0.09104 0.09667 0.10335 0.10509 Eigenvalues --- 0.11188 0.11507 0.11752 0.14779 0.16070 Eigenvalues --- 0.17417 0.21441 0.22431 0.26469 0.30750 Eigenvalues --- 0.32066 0.35114 0.36630 0.38077 0.38867 Eigenvalues --- 0.40068 0.48150 0.56837 0.58489 0.59046 Eigenvalues --- 0.71940 0.80334 0.86485 1.09616 1.33676 Eigenvalues --- 1.70926 30.38396 Eigenvectors required to have negative eigenvalues: D6 D17 D8 D4 D2 1 0.34612 0.33593 0.33182 0.32938 0.31419 A22 D3 D5 D1 D7 1 -0.30308 0.22622 0.22518 0.21103 0.21088 RFO step: Lambda0=8.112255447D-05 Lambda=-9.35258001D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.13096035 RMS(Int)= 0.00895772 Iteration 2 RMS(Cart)= 0.01760149 RMS(Int)= 0.00076761 Iteration 3 RMS(Cart)= 0.00012822 RMS(Int)= 0.00076272 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00076272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09146 -0.00023 0.00000 0.00019 0.00019 2.09166 R2 2.51535 0.00150 0.00000 0.00099 0.00099 2.51634 R3 2.74126 0.00098 0.00000 0.00517 0.00517 2.74643 R4 2.07372 0.00079 0.00000 0.00421 0.00421 2.07793 R5 2.09572 0.00825 0.00000 -0.00930 -0.00938 2.08633 R6 3.36388 0.02936 0.00000 0.23289 0.23294 3.59681 R7 2.09131 -0.00009 0.00000 -0.00145 -0.00145 2.08987 R8 2.51439 0.00137 0.00000 0.00206 0.00206 2.51645 R9 2.07351 0.00007 0.00000 -0.00916 -0.00916 2.06435 R10 2.07570 0.00029 0.00000 -0.00087 -0.00087 2.07484 R11 2.07788 0.00157 0.00000 -0.00512 -0.00512 2.07276 R12 2.07996 0.00107 0.00000 -0.00399 -0.00399 2.07596 R13 2.51310 0.00164 0.00000 -0.01089 -0.01089 2.50221 R14 2.07945 0.00067 0.00000 0.01182 0.01182 2.09127 R15 2.03026 0.01614 0.00000 0.08060 0.08060 2.11086 A1 2.10043 0.00162 0.00000 -0.00661 -0.00697 2.09346 A2 1.98281 0.00146 0.00000 -0.00764 -0.00799 1.97482 A3 2.19994 -0.00307 0.00000 0.01407 0.01371 2.21365 A4 2.12681 -0.00035 0.00000 -0.01739 -0.01781 2.10900 A5 2.16063 -0.00059 0.00000 0.03798 0.03777 2.19840 A6 1.99332 0.00100 0.00000 -0.02358 -0.02389 1.96943 A7 1.97963 0.00220 0.00000 0.00615 0.00614 1.98577 A8 2.20428 -0.00380 0.00000 -0.01260 -0.01261 2.19167 A9 2.09823 0.00168 0.00000 0.00682 0.00681 2.10504 A10 2.16825 -0.00275 0.00000 -0.02647 -0.02665 2.14160 A11 2.12517 0.00084 0.00000 -0.00024 -0.00042 2.12475 A12 1.98943 0.00196 0.00000 0.02590 0.02572 2.01515 A13 1.41792 -0.00040 0.00000 -0.09558 -0.09618 1.32175 A14 1.74457 -0.00265 0.00000 0.00452 0.00462 1.74919 A15 1.78997 -0.00057 0.00000 -0.02966 -0.02897 1.76100 A16 1.96202 0.00051 0.00000 0.01504 0.01354 1.97555 A17 2.15913 -0.00072 0.00000 -0.00406 -0.00856 2.15056 A18 2.12426 0.00123 0.00000 0.02341 0.02149 2.14575 A19 2.11706 0.00131 0.00000 -0.00945 -0.00964 2.10743 A20 2.17943 -0.00329 0.00000 -0.00536 -0.00554 2.17389 A21 1.98149 0.00213 0.00000 0.01825 0.01807 1.99956 A22 2.46338 0.01032 0.00000 0.02428 0.02450 2.48788 A23 3.58390 -0.00227 0.00000 0.09766 0.09792 3.68182 D1 0.04478 -0.00149 0.00000 -0.02419 -0.02458 0.02020 D2 -3.01752 -0.00234 0.00000 0.02564 0.02600 -2.99152 D3 -3.10138 -0.00066 0.00000 -0.07740 -0.07776 3.10404 D4 0.11950 -0.00152 0.00000 -0.02757 -0.02718 0.09232 D5 -0.91173 0.00186 0.00000 -0.04133 -0.04133 -0.95306 D6 2.27924 0.00000 0.00000 -0.05036 -0.05036 2.22889 D7 2.23416 0.00109 0.00000 0.00879 0.00879 2.24295 D8 -0.85805 -0.00078 0.00000 -0.00024 -0.00023 -0.85828 D9 -2.74794 -0.00078 0.00000 0.20426 0.20574 -2.54220 D10 -0.90011 0.00288 0.00000 0.19510 0.19509 -0.70502 D11 1.40429 -0.00015 0.00000 0.18259 0.18159 1.58588 D12 0.59499 -0.00252 0.00000 0.23774 0.23876 0.83375 D13 2.44281 0.00114 0.00000 0.22858 0.22811 2.67093 D14 -1.53596 -0.00188 0.00000 0.21606 0.21460 -1.32136 D15 0.09725 -0.00225 0.00000 0.01923 0.01922 0.11647 D16 -3.07378 -0.00015 0.00000 -0.01654 -0.01654 -3.09031 D17 -2.99190 -0.00424 0.00000 0.00970 0.00969 -2.98221 D18 0.12026 -0.00214 0.00000 -0.02607 -0.02607 0.09419 D19 -1.92075 0.00281 0.00000 -0.08067 -0.08013 -2.00087 D20 1.10424 0.00463 0.00000 -0.04109 -0.04053 1.06371 D21 2.83059 0.00381 0.00000 0.05610 0.05578 2.88637 D22 -0.42761 0.00563 0.00000 0.09568 0.09537 -0.33224 D23 0.00320 -0.00038 0.00000 -0.08603 -0.08627 -0.08306 D24 3.02820 0.00143 0.00000 -0.04644 -0.04668 2.98152 Item Value Threshold Converged? Maximum Force 0.029361 0.000015 NO RMS Force 0.004972 0.000010 NO Maximum Displacement 0.444119 0.000060 NO RMS Displacement 0.146279 0.000040 NO Predicted change in Energy=-6.439442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989491 1.362747 -0.440383 2 1 0 -1.264632 2.123802 -1.195515 3 6 0 0.277555 0.970320 -0.323227 4 1 0 1.063625 1.406802 -0.956220 5 1 0 0.641871 0.131392 0.295140 6 6 0 -2.132858 0.846548 0.293428 7 1 0 -2.745174 1.631688 0.774739 8 6 0 -2.438118 -0.440549 0.446673 9 1 0 -1.781320 -1.246817 0.112165 10 1 0 -3.345902 -0.759883 0.975313 11 6 0 2.297091 -0.776696 0.536725 12 1 0 2.570192 0.285587 0.528530 13 1 0 2.153056 -1.178543 1.548946 14 6 0 2.323524 -1.540829 -0.544327 15 1 0 2.277078 -2.643228 -0.459216 16 1 0 2.321223 -1.155489 -1.592773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106857 0.000000 3 C 1.331590 2.114178 0.000000 4 H 2.117384 2.447884 1.099593 0.000000 5 H 2.172227 3.134726 1.104040 1.835879 0.000000 6 C 1.453350 2.145260 2.491118 3.477500 2.865409 7 H 2.152039 2.513181 3.283265 4.189719 3.735368 8 C 2.477351 3.263395 3.155658 4.200360 3.136305 9 H 2.782468 3.652132 3.056833 4.034459 2.793707 10 H 3.473101 4.166512 4.220101 5.279136 4.142384 11 C 4.041483 4.909116 2.805372 2.918559 1.903350 12 H 3.843229 4.588817 2.539790 2.394023 1.948504 13 H 4.504574 5.488000 3.411766 3.761213 2.360432 14 C 4.406544 5.169955 3.246651 3.231954 2.515747 15 H 5.169010 5.984181 4.132107 4.257020 3.307790 16 H 4.316289 4.875441 3.210512 2.924395 2.835578 6 7 8 9 10 6 C 0.000000 7 H 1.105910 0.000000 8 C 1.331649 2.120395 0.000000 9 H 2.130403 3.107058 1.092405 0.000000 10 H 2.125340 2.474009 1.097956 1.852039 0.000000 11 C 4.724253 5.592978 4.747980 4.127312 5.660037 12 H 4.742217 5.488690 5.061338 4.632200 6.024350 13 H 4.903711 5.699952 4.778967 4.189071 5.544626 14 C 5.124523 6.123438 4.986575 4.167393 5.921281 15 H 5.673847 6.709736 5.282566 4.329784 6.101046 16 H 5.234954 6.248348 5.227027 4.443649 6.234411 11 12 13 14 15 11 C 0.000000 12 H 1.096858 0.000000 13 H 1.098553 1.832738 0.000000 14 C 1.324111 2.132525 2.131221 0.000000 15 H 2.115712 3.104757 2.488654 1.106655 0.000000 16 H 2.163060 2.576550 3.146301 1.117019 1.870900 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 -1.333663 -1.027415 0.198188 2 1 0 -1.818692 -1.857348 0.746905 3 6 0 -0.019202 -1.049122 -0.013592 4 1 0 0.593829 -1.893254 0.333884 5 1 0 0.584752 -0.222061 -0.426039 6 6 0 -2.256974 0.035138 -0.163341 7 1 0 -3.136644 -0.314050 -0.735429 8 6 0 -2.089535 1.329752 0.099769 9 1 0 -1.169373 1.730135 0.531444 10 1 0 -2.851873 2.075520 -0.161339 11 6 0 2.438348 0.130258 -0.676632 12 1 0 2.313004 -0.907420 -1.009216 13 1 0 2.389210 0.857030 -1.498949 14 6 0 2.799338 0.458920 0.554196 15 1 0 3.145797 1.483703 0.787589 16 1 0 2.720119 -0.217449 1.439622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8716880 1.3656526 1.2017482 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 129.4395632844 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 -0.031217 -0.000739 -0.004727 Ang= -3.62 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) = 0.903535634630E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0043 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 -0.001944587 -0.003532949 -0.003315694 2 1 0.000669074 0.003137377 0.002894802 3 6 -0.004952990 -0.001163096 -0.009162878 4 1 0.000668596 0.002287078 0.001307248 5 1 -0.016697720 0.008163171 0.003360452 6 6 0.004469707 0.002701838 0.005437491 7 1 -0.002895233 0.000027642 -0.004011372 8 6 0.001056638 0.001794690 0.005236699 9 1 -0.000126175 -0.002984446 -0.005029770 10 1 0.000136401 -0.000470390 -0.000030534 11 6 0.023372595 -0.004824385 0.006357198 12 1 -0.002235819 0.004160765 -0.001419969 13 1 0.001148814 -0.002174143 0.000604725 14 6 -0.005253937 -0.008733444 -0.012684598 15 1 -0.003633513 0.004568300 -0.002933243 16 1 0.006218149 -0.002958007 0.013389442 ------------------------------------------------------------------- Cartesian Forces: Max 0.023372595 RMS 0.006195249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022373833 RMS 0.004268819 Search for a saddle point. Step number 15 out of a maximum of 72 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 --- -1.25032 0.00212 0.00606 0.01442 0.03362 Eigenvalues --- 0.04100 0.04222 0.05614 0.06491 0.08247 Eigenvalues --- 0.08447 0.09061 0.09712 0.10316 0.10506 Eigenvalues --- 0.11166 0.11470 0.11751 0.14817 0.15923 Eigenvalues --- 0.17414 0.21571 0.22566 0.26983 0.30732 Eigenvalues --- 0.32088 0.35125 0.36630 0.38089 0.38903 Eigenvalues --- 0.40117 0.48141 0.56828 0.58505 0.59074 Eigenvalues --- 0.71219 0.80337 0.86460 1.09620 1.33533 Eigenvalues --- 1.70623 30.36495 Eigenvectors required to have negative eigenvalues: D6 D17 D4 D8 D2 1 -0.34697 -0.33611 -0.33274 -0.33197 -0.31678 A22 D5 D3 D7 D1 1 0.30099 -0.22596 -0.22485 -0.21097 -0.20889 RFO step: Lambda0=5.195153095D-05 Lambda=-8.16795414D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.15209249 RMS(Int)= 0.01021311 Iteration 2 RMS(Cart)= 0.01816729 RMS(Int)= 0.00055076 Iteration 3 RMS(Cart)= 0.00015787 RMS(Int)= 0.00054362 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00054362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09166 0.00002 0.00000 0.00124 0.00124 2.09290 R2 2.51634 -0.00121 0.00000 -0.00337 -0.00337 2.51297 R3 2.74643 -0.00165 0.00000 -0.00386 -0.00386 2.74258 R4 2.07793 0.00063 0.00000 0.00404 0.00404 2.08197 R5 2.08633 0.00612 0.00000 -0.01476 -0.01483 2.07151 R6 3.59681 0.02237 0.00000 0.23767 0.23767 3.83448 R7 2.08987 -0.00012 0.00000 0.00015 0.00015 2.09001 R8 2.51645 0.00138 0.00000 0.00011 0.00011 2.51656 R9 2.06435 0.00367 0.00000 0.01029 0.01029 2.07464 R10 2.07484 0.00001 0.00000 0.00036 0.00036 2.07519 R11 2.07276 0.00318 0.00000 0.00200 0.00206 2.07482 R12 2.07596 0.00120 0.00000 -0.00327 -0.00327 2.07270 R13 2.50221 0.00588 0.00000 0.00580 0.00580 2.50801 R14 2.09127 -0.00462 0.00000 -0.01695 -0.01695 2.07433 R15 2.11086 -0.01360 0.00000 -0.09132 -0.09132 2.01954 A1 2.09346 0.00257 0.00000 -0.00308 -0.00311 2.09035 A2 1.97482 0.00271 0.00000 -0.00024 -0.00027 1.97455 A3 2.21365 -0.00517 0.00000 0.00267 0.00264 2.21629 A4 2.10900 0.00169 0.00000 -0.01303 -0.01393 2.09506 A5 2.19840 -0.00435 0.00000 0.02164 0.02128 2.21968 A6 1.96943 0.00287 0.00000 -0.01516 -0.01580 1.95363 A7 1.98577 0.00158 0.00000 0.00176 0.00175 1.98753 A8 2.19167 -0.00269 0.00000 0.00137 0.00137 2.19303 A9 2.10504 0.00118 0.00000 -0.00318 -0.00318 2.10186 A10 2.14160 0.00031 0.00000 0.01720 0.01715 2.15875 A11 2.12475 0.00045 0.00000 -0.00070 -0.00075 2.12400 A12 2.01515 -0.00056 0.00000 -0.01555 -0.01560 1.99955 A13 1.32175 0.00031 0.00000 -0.08858 -0.08892 1.23283 A14 1.74919 -0.00083 0.00000 0.02994 0.02970 1.77889 A15 1.76100 -0.00008 0.00000 -0.00142 -0.00060 1.76041 A16 1.97555 0.00051 0.00000 0.03735 0.03731 2.01287 A17 2.15056 0.00010 0.00000 -0.00155 -0.00382 2.14675 A18 2.14575 -0.00048 0.00000 -0.02548 -0.02546 2.12029 A19 2.10743 0.00454 0.00000 0.01673 0.01649 2.12392 A20 2.17389 -0.00401 0.00000 -0.00349 -0.00373 2.17016 A21 1.99956 -0.00045 0.00000 -0.01068 -0.01092 1.98864 A22 2.48788 0.00778 0.00000 -0.01309 -0.01268 2.47520 A23 3.68182 -0.00037 0.00000 0.09262 0.09397 3.77579 D1 0.02020 -0.00103 0.00000 -0.01949 -0.02043 -0.00023 D2 -2.99152 -0.00335 0.00000 0.04838 0.04931 -2.94220 D3 3.10404 0.00148 0.00000 -0.03457 -0.03550 3.06854 D4 0.09232 -0.00084 0.00000 0.03329 0.03424 0.12656 D5 -0.95306 0.00271 0.00000 -0.02289 -0.02289 -0.97596 D6 2.22889 0.00083 0.00000 -0.02122 -0.02122 2.20767 D7 2.24295 0.00033 0.00000 -0.00858 -0.00858 2.23437 D8 -0.85828 -0.00155 0.00000 -0.00691 -0.00690 -0.86519 D9 -2.54220 -0.00024 0.00000 0.19625 0.19730 -2.34490 D10 -0.70502 0.00265 0.00000 0.19965 0.20027 -0.50475 D11 1.58588 0.00010 0.00000 0.17209 0.17146 1.75733 D12 0.83375 -0.00262 0.00000 0.23720 0.23715 1.07090 D13 2.67093 0.00027 0.00000 0.24060 0.24012 2.91105 D14 -1.32136 -0.00228 0.00000 0.21304 0.21131 -1.11005 D15 0.11647 -0.00296 0.00000 -0.07519 -0.07519 0.04128 D16 -3.09031 0.00097 0.00000 -0.05749 -0.05749 3.13538 D17 -2.98221 -0.00495 0.00000 -0.07353 -0.07353 -3.05574 D18 0.09419 -0.00103 0.00000 -0.05583 -0.05583 0.03836 D19 -2.00087 0.00291 0.00000 -0.04591 -0.04580 -2.04667 D20 1.06371 0.00417 0.00000 -0.00378 -0.00367 1.06004 D21 2.88637 0.00258 0.00000 0.06123 0.06099 2.94736 D22 -0.33224 0.00384 0.00000 0.10336 0.10313 -0.22911 D23 -0.08306 0.00159 0.00000 -0.02015 -0.02002 -0.10309 D24 2.98152 0.00285 0.00000 0.02198 0.02211 3.00363 Item Value Threshold Converged? Maximum Force 0.022374 0.000015 NO RMS Force 0.004269 0.000010 NO Maximum Displacement 0.514091 0.000060 NO RMS Displacement 0.166591 0.000040 NO Predicted change in Energy=-5.515642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025541 1.328089 -0.468332 2 1 0 -1.271358 2.043894 -1.276904 3 6 0 0.223311 0.893016 -0.328818 4 1 0 1.009637 1.244077 -1.016029 5 1 0 0.570371 0.067069 0.302847 6 6 0 -2.187537 0.904843 0.291225 7 1 0 -2.762438 1.740232 0.732613 8 6 0 -2.552141 -0.356516 0.513671 9 1 0 -1.978040 -1.226256 0.168366 10 1 0 -3.444052 -0.603632 1.104731 11 6 0 2.369984 -0.832828 0.565354 12 1 0 2.490551 0.254904 0.653627 13 1 0 2.220474 -1.366698 1.511743 14 6 0 2.494747 -1.482921 -0.584962 15 1 0 2.549123 -2.578519 -0.625222 16 1 0 2.520629 -1.011904 -1.543910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107515 0.000000 3 C 1.329806 2.111261 0.000000 4 H 2.109261 2.431193 1.101731 0.000000 5 H 2.175276 3.129762 1.096193 1.821466 0.000000 6 C 1.451309 2.143792 2.489333 3.470722 2.882369 7 H 2.151498 2.520652 3.280108 4.187179 3.753903 8 C 2.476435 3.257074 3.158204 4.193822 3.158156 9 H 2.799522 3.644460 3.095878 4.053586 2.860974 10 H 3.472070 4.171591 4.212430 5.267542 4.148306 11 C 4.155437 4.992876 2.895908 2.943612 2.029121 12 H 3.843621 4.591230 2.552012 2.441172 1.960975 13 H 4.660385 5.621528 3.533077 3.830392 2.497991 14 C 4.506418 5.205838 3.296985 3.134946 2.625623 15 H 5.297587 6.032203 4.189131 4.139444 3.431605 16 H 4.382665 4.877331 3.222241 2.766081 2.894512 6 7 8 9 10 6 C 0.000000 7 H 1.105988 0.000000 8 C 1.331708 2.118611 0.000000 9 H 2.144894 3.119889 1.097851 0.000000 10 H 2.125116 2.469163 1.098145 1.847601 0.000000 11 C 4.885247 5.743724 4.945387 4.383800 5.843498 12 H 4.736904 5.459518 5.081552 4.732613 6.013326 13 H 5.106870 5.923636 4.979404 4.410432 5.730164 14 C 5.328499 6.305768 5.286479 4.543039 6.236789 15 H 5.950600 6.979113 5.679549 4.790992 6.543017 16 H 5.404485 6.377116 5.513272 4.818284 6.539067 11 12 13 14 15 11 C 0.000000 12 H 1.097947 0.000000 13 H 1.096824 1.854426 0.000000 14 C 1.327183 2.134046 2.117759 0.000000 15 H 2.120613 3.109207 2.478536 1.097686 0.000000 16 H 2.122206 2.536705 3.090791 1.068695 1.816338 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 -1.338719 -1.024426 0.156860 2 1 0 -1.765960 -1.896494 0.689355 3 6 0 -0.028515 -0.961268 -0.061683 4 1 0 0.628505 -1.774230 0.286499 5 1 0 0.543401 -0.094714 -0.413301 6 6 0 -2.326329 -0.008590 -0.157788 7 1 0 -3.184511 -0.385237 -0.745044 8 6 0 -2.240615 1.281937 0.159445 9 1 0 -1.377440 1.727152 0.671295 10 1 0 -3.026382 1.997497 -0.117080 11 6 0 2.522841 0.257538 -0.687286 12 1 0 2.249474 -0.685527 -1.178597 13 1 0 2.508002 1.144322 -1.332591 14 6 0 2.941794 0.322435 0.570363 15 1 0 3.378284 1.239766 0.986167 16 1 0 2.863883 -0.478292 1.273836 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2338546 1.2592994 1.1324922 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 128.6266314499 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999167 -0.040540 -0.001726 -0.004319 Ang= -4.68 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) = 0.867357570057E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0041 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 -0.004488622 -0.003386382 -0.005137920 2 1 0.001070111 0.003954486 0.003320492 3 6 -0.001783668 -0.003255349 -0.015584865 4 1 0.001296102 0.003576409 0.002537369 5 1 -0.013367833 0.004837971 0.007592625 6 6 0.003819243 0.001118210 0.007075315 7 1 -0.002031293 0.000006663 -0.002734719 8 6 0.001643376 -0.001356013 0.003356599 9 1 -0.000510792 0.001055024 -0.002513206 10 1 -0.000797818 -0.000027946 -0.000866215 11 6 0.015401324 -0.005998812 0.001860257 12 1 -0.001294622 0.001285666 0.000587712 13 1 0.001834888 0.000427952 0.002557537 14 6 -0.002193601 -0.011210598 0.015668024 15 1 -0.003604333 -0.002512003 -0.000094909 16 1 0.005007537 0.011484722 -0.017624098 ------------------------------------------------------------------- Cartesian Forces: Max 0.017624098 RMS 0.006256362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020997297 RMS 0.004251675 Search for a saddle point. Step number 16 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.24691 0.00047 0.00559 0.01590 0.03354 Eigenvalues --- 0.04096 0.04244 0.05657 0.06324 0.08254 Eigenvalues --- 0.08415 0.08996 0.09726 0.10295 0.10490 Eigenvalues --- 0.11127 0.11442 0.11758 0.14826 0.15818 Eigenvalues --- 0.17472 0.21585 0.22706 0.27601 0.30681 Eigenvalues --- 0.32339 0.35150 0.36617 0.38069 0.38898 Eigenvalues --- 0.40084 0.48119 0.56811 0.58522 0.59046 Eigenvalues --- 0.70526 0.80341 0.86202 1.09592 1.33000 Eigenvalues --- 1.70258 30.24826 Eigenvectors required to have negative eigenvalues: D6 D17 D4 D8 D2 1 -0.34748 -0.33719 -0.33361 -0.33222 -0.31738 A22 D5 D3 D7 D15 1 0.29751 -0.22631 -0.22451 -0.21106 -0.20874 RFO step: Lambda0=4.356292303D-05 Lambda=-7.00775000D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.14406769 RMS(Int)= 0.00844449 Iteration 2 RMS(Cart)= 0.01489847 RMS(Int)= 0.00051529 Iteration 3 RMS(Cart)= 0.00008762 RMS(Int)= 0.00051176 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00051176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09290 -0.00011 0.00000 0.00044 0.00044 2.09334 R2 2.51297 0.00140 0.00000 0.00241 0.00241 2.51538 R3 2.74258 0.00033 0.00000 0.00257 0.00257 2.74514 R4 2.08197 0.00048 0.00000 0.00289 0.00289 2.08486 R5 2.07151 0.00789 0.00000 0.00063 0.00062 2.07213 R6 3.83448 0.01686 0.00000 0.24141 0.24136 4.07584 R7 2.09001 -0.00003 0.00000 0.00009 0.00009 2.09011 R8 2.51656 0.00022 0.00000 -0.00001 -0.00001 2.51655 R9 2.07464 -0.00031 0.00000 -0.00683 -0.00683 2.06781 R10 2.07519 0.00019 0.00000 0.00032 0.00032 2.07551 R11 2.07482 0.00092 0.00000 -0.00922 -0.00913 2.06569 R12 2.07270 0.00175 0.00000 0.00335 0.00335 2.07604 R13 2.50801 0.00280 0.00000 -0.00886 -0.00886 2.49915 R14 2.07433 0.00233 0.00000 0.02279 0.02279 2.09712 R15 2.01954 0.02100 0.00000 0.08846 0.08846 2.10800 A1 2.09035 0.00270 0.00000 -0.00695 -0.00696 2.08339 A2 1.97455 0.00302 0.00000 -0.00367 -0.00368 1.97087 A3 2.21629 -0.00555 0.00000 0.01012 0.01011 2.22640 A4 2.09506 0.00306 0.00000 -0.01162 -0.01213 2.08294 A5 2.21968 -0.00618 0.00000 0.02701 0.02707 2.24675 A6 1.95363 0.00369 0.00000 -0.02024 -0.02049 1.93314 A7 1.98753 0.00154 0.00000 0.00187 0.00172 1.98925 A8 2.19303 -0.00269 0.00000 -0.00013 -0.00028 2.19276 A9 2.10186 0.00122 0.00000 -0.00058 -0.00073 2.10113 A10 2.15875 -0.00180 0.00000 -0.01203 -0.01279 2.14596 A11 2.12400 0.00096 0.00000 0.00276 0.00200 2.12600 A12 1.99955 0.00096 0.00000 0.01209 0.01134 2.01089 A13 1.23283 0.00136 0.00000 -0.06135 -0.06174 1.17109 A14 1.77889 -0.00083 0.00000 0.00683 0.00678 1.78567 A15 1.76041 -0.00089 0.00000 -0.01280 -0.01236 1.74805 A16 2.01287 -0.00112 0.00000 0.00263 0.00207 2.01494 A17 2.14675 -0.00068 0.00000 -0.00449 -0.00593 2.14082 A18 2.12029 0.00179 0.00000 0.00753 0.00708 2.12736 A19 2.12392 0.00100 0.00000 -0.00086 -0.00093 2.12299 A20 2.17016 -0.00260 0.00000 -0.01138 -0.01145 2.15871 A21 1.98864 0.00161 0.00000 0.01288 0.01280 2.00145 A22 2.47520 0.00710 0.00000 0.00405 0.00458 2.47978 A23 3.77579 0.00191 0.00000 0.11920 0.12102 3.89681 D1 -0.00023 -0.00053 0.00000 -0.02818 -0.02927 -0.02950 D2 -2.94220 -0.00476 0.00000 0.00672 0.00781 -2.93440 D3 3.06854 0.00281 0.00000 -0.03747 -0.03856 3.02998 D4 0.12656 -0.00143 0.00000 -0.00257 -0.00148 0.12508 D5 -0.97596 0.00316 0.00000 0.00158 0.00159 -0.97437 D6 2.20767 0.00122 0.00000 -0.03034 -0.03035 2.17731 D7 2.23437 -0.00001 0.00000 0.01052 0.01053 2.24491 D8 -0.86519 -0.00195 0.00000 -0.02140 -0.02140 -0.88659 D9 -2.34490 0.00032 0.00000 0.21378 0.21403 -2.13087 D10 -0.50475 0.00149 0.00000 0.19827 0.19892 -0.30583 D11 1.75733 0.00111 0.00000 0.18209 0.18218 1.93952 D12 1.07090 -0.00271 0.00000 0.22778 0.22686 1.29776 D13 2.91105 -0.00154 0.00000 0.21227 0.21175 3.12280 D14 -1.11005 -0.00193 0.00000 0.19609 0.19501 -0.91504 D15 0.04128 -0.00104 0.00000 0.02335 0.02335 0.06463 D16 3.13538 0.00204 0.00000 0.09996 0.09995 -3.04786 D17 -3.05574 -0.00309 0.00000 -0.01055 -0.01054 -3.06627 D18 0.03836 -0.00002 0.00000 0.06606 0.06606 0.10442 D19 -2.04667 0.00285 0.00000 -0.03696 -0.03692 -2.08359 D20 1.06004 0.00327 0.00000 -0.01287 -0.01283 1.04722 D21 2.94736 0.00178 0.00000 0.04419 0.04410 2.99146 D22 -0.22911 0.00220 0.00000 0.06827 0.06819 -0.16092 D23 -0.10309 0.00196 0.00000 -0.03442 -0.03438 -0.13747 D24 3.00363 0.00237 0.00000 -0.01033 -0.01029 2.99334 Item Value Threshold Converged? Maximum Force 0.020997 0.000015 NO RMS Force 0.004252 0.000010 NO Maximum Displacement 0.433931 0.000060 NO RMS Displacement 0.155699 0.000040 NO Predicted change in Energy=-4.548118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059214 1.279054 -0.481637 2 1 0 -1.282055 1.950606 -1.333969 3 6 0 0.174611 0.802880 -0.330949 4 1 0 0.948592 1.062179 -1.073176 5 1 0 0.525346 0.004251 0.333532 6 6 0 -2.236252 0.953747 0.305130 7 1 0 -2.777245 1.837843 0.691159 8 6 0 -2.669442 -0.274788 0.581675 9 1 0 -2.130201 -1.177984 0.280322 10 1 0 -3.616187 -0.449526 1.110291 11 6 0 2.471630 -0.889651 0.588268 12 1 0 2.473346 0.189718 0.761069 13 1 0 2.328836 -1.510747 1.483121 14 6 0 2.643051 -1.420749 -0.610706 15 1 0 2.778750 -2.513402 -0.749396 16 1 0 2.654155 -0.826581 -1.554734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107750 0.000000 3 C 1.331079 2.108364 0.000000 4 H 2.104338 2.415181 1.103260 0.000000 5 H 2.190994 3.136170 1.096522 1.810298 0.000000 6 C 1.452668 2.142630 2.497923 3.471990 2.920407 7 H 2.153909 2.519812 3.290791 4.194805 3.794347 8 C 2.477477 3.247602 3.175357 4.197164 3.216537 9 H 2.786509 3.621238 3.099941 4.040947 2.907308 10 H 3.472799 4.145264 4.244508 5.281097 4.238109 11 C 4.279584 5.084507 2.997653 2.981558 2.156843 12 H 3.899994 4.646821 2.617757 2.539787 2.002970 13 H 4.808549 5.740687 3.644778 3.880680 2.620944 14 C 4.583924 5.224519 3.334065 3.041381 2.721559 15 H 5.402257 6.062938 4.237259 4.029775 3.548117 16 H 4.401630 4.822370 3.209506 2.590030 2.964398 6 7 8 9 10 6 C 0.000000 7 H 1.106037 0.000000 8 C 1.331702 2.118211 0.000000 9 H 2.134512 3.111698 1.094239 0.000000 10 H 2.126425 2.472156 1.098314 1.851393 0.000000 11 C 5.063837 5.916122 5.177714 4.621127 6.125988 12 H 4.792905 5.503626 5.166838 4.826424 6.132944 13 H 5.319908 6.157298 5.227139 4.630385 6.050495 14 C 5.503143 6.457002 5.563954 4.861769 6.563777 15 H 6.187357 7.202611 6.038703 5.190516 6.972319 16 H 5.526730 6.453161 5.762760 5.136241 6.823615 11 12 13 14 15 11 C 0.000000 12 H 1.093116 0.000000 13 H 1.098595 1.853058 0.000000 14 C 1.322493 2.122303 2.119184 0.000000 15 H 2.126084 3.111533 2.488347 1.109748 0.000000 16 H 2.151686 2.535449 3.130891 1.115503 1.873355 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 -1.338928 -1.012453 0.104310 2 1 0 -1.714803 -1.927060 0.603632 3 6 0 -0.030750 -0.868015 -0.094643 4 1 0 0.660412 -1.648613 0.266112 5 1 0 0.521457 0.027607 -0.403333 6 6 0 -2.389118 -0.048848 -0.176423 7 1 0 -3.223281 -0.455702 -0.778053 8 6 0 -2.399514 1.223755 0.215753 9 1 0 -1.566537 1.688085 0.752321 10 1 0 -3.266249 1.875796 0.042815 11 6 0 2.632126 0.382724 -0.669676 12 1 0 2.256256 -0.433607 -1.291952 13 1 0 2.644824 1.372399 -1.146427 14 6 0 3.057726 0.198346 0.568815 15 1 0 3.564612 1.006039 1.136475 16 1 0 2.934057 -0.757993 1.129589 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6353011 1.1666444 1.0667362 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 127.6910482245 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999084 -0.042482 0.000441 -0.005122 Ang= -4.91 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) = 0.843218018861E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0040 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 -0.002494689 -0.005622780 -0.001323605 2 1 0.000962062 0.004075688 0.003138383 3 6 -0.001718790 -0.006453102 -0.017381895 4 1 0.001921454 0.004773239 0.002972209 5 1 -0.012089594 0.005537064 0.008380545 6 6 0.003973251 0.003076649 0.005812264 7 1 -0.001673098 0.000012175 -0.002607712 8 6 -0.001182832 0.000746528 -0.001068689 9 1 0.000603524 -0.001931641 -0.001743811 10 1 0.001277912 -0.000172471 0.001761402 11 6 0.006347037 -0.004335786 0.003859822 12 1 -0.000763781 0.004189965 0.001872528 13 1 0.003398700 0.000863683 0.001598907 14 6 0.002201270 -0.006405208 -0.015001137 15 1 -0.004274485 0.006956660 -0.001129816 16 1 0.003512057 -0.005310662 0.010860605 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381895 RMS 0.005376493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011984852 RMS 0.003609182 Search for a saddle point. Step number 17 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.24425 0.00017 0.00627 0.01758 0.03360 Eigenvalues --- 0.04073 0.04266 0.05640 0.06152 0.08258 Eigenvalues --- 0.08388 0.08945 0.09745 0.10286 0.10482 Eigenvalues --- 0.11102 0.11446 0.11750 0.14832 0.15766 Eigenvalues --- 0.17445 0.21600 0.22785 0.28487 0.30683 Eigenvalues --- 0.32425 0.35167 0.36606 0.38058 0.38904 Eigenvalues --- 0.40097 0.48081 0.56798 0.58538 0.59058 Eigenvalues --- 0.70026 0.80344 0.86158 1.09566 1.32771 Eigenvalues --- 1.69791 30.18872 Eigenvectors required to have negative eigenvalues: D6 D17 D4 D8 D2 1 0.34783 0.33752 0.33479 0.33242 0.31842 A22 D5 D3 D7 D15 1 -0.29430 0.22638 0.22400 0.21097 0.20888 RFO step: Lambda0=1.651189378D-05 Lambda=-4.41526015D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.13830922 RMS(Int)= 0.01027347 Iteration 2 RMS(Cart)= 0.01520598 RMS(Int)= 0.00076071 Iteration 3 RMS(Cart)= 0.00011505 RMS(Int)= 0.00075583 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00075583 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09334 -0.00014 0.00000 0.00050 0.00050 2.09384 R2 2.51538 -0.00174 0.00000 -0.00164 -0.00164 2.51374 R3 2.74514 -0.00165 0.00000 -0.00493 -0.00493 2.74022 R4 2.08486 0.00047 0.00000 0.00291 0.00291 2.08777 R5 2.07213 0.00470 0.00000 -0.00080 -0.00073 2.07139 R6 4.07584 0.01141 0.00000 0.24241 0.24231 4.31816 R7 2.09011 -0.00008 0.00000 0.00067 0.00067 2.09077 R8 2.51655 0.00081 0.00000 -0.00304 -0.00304 2.51352 R9 2.06781 0.00237 0.00000 0.00384 0.00384 2.07165 R10 2.07551 -0.00023 0.00000 0.00086 0.00086 2.07638 R11 2.06569 0.00426 0.00000 0.00893 0.00907 2.07476 R12 2.07604 0.00037 0.00000 -0.00357 -0.00357 2.07247 R13 2.49915 0.00688 0.00000 0.01059 0.01059 2.50974 R14 2.09712 -0.00723 0.00000 -0.02871 -0.02871 2.06841 R15 2.10800 -0.01198 0.00000 -0.06108 -0.06108 2.04691 A1 2.08339 0.00344 0.00000 -0.00407 -0.00410 2.07930 A2 1.97087 0.00313 0.00000 -0.00444 -0.00447 1.96639 A3 2.22640 -0.00636 0.00000 0.00755 0.00752 2.23392 A4 2.08294 0.00470 0.00000 -0.00139 -0.00197 2.08096 A5 2.24675 -0.00904 0.00000 0.00831 0.00835 2.25510 A6 1.93314 0.00510 0.00000 -0.01068 -0.01097 1.92217 A7 1.98925 0.00148 0.00000 -0.00264 -0.00269 1.98656 A8 2.19276 -0.00306 0.00000 0.00630 0.00624 2.19900 A9 2.10113 0.00158 0.00000 -0.00349 -0.00355 2.09758 A10 2.14596 -0.00029 0.00000 0.02431 0.02341 2.16937 A11 2.12600 0.00043 0.00000 -0.00828 -0.00919 2.11682 A12 2.01089 -0.00012 0.00000 -0.01411 -0.01502 1.99587 A13 1.17109 0.00095 0.00000 -0.07460 -0.07543 1.09566 A14 1.78567 0.00003 0.00000 0.03318 0.03269 1.81836 A15 1.74805 0.00012 0.00000 0.01316 0.01359 1.76164 A16 2.01494 -0.00082 0.00000 0.02721 0.02749 2.04243 A17 2.14082 -0.00023 0.00000 -0.02536 -0.02627 2.11455 A18 2.12736 0.00103 0.00000 -0.00157 -0.00126 2.12611 A19 2.12299 0.00293 0.00000 0.00795 0.00785 2.13084 A20 2.15871 -0.00224 0.00000 -0.00406 -0.00416 2.15455 A21 2.00145 -0.00069 0.00000 -0.00365 -0.00375 1.99769 A22 2.47978 0.00564 0.00000 -0.02495 -0.02385 2.45593 A23 3.89681 0.00321 0.00000 0.11267 0.11569 4.01251 D1 -0.02950 0.00013 0.00000 -0.04241 -0.04420 -0.07370 D2 -2.93440 -0.00509 0.00000 -0.01932 -0.01752 -2.95192 D3 3.02998 0.00375 0.00000 -0.05825 -0.06005 2.96993 D4 0.12508 -0.00147 0.00000 -0.03516 -0.03337 0.09171 D5 -0.97437 0.00269 0.00000 0.04291 0.04291 -0.93146 D6 2.17731 0.00194 0.00000 0.02277 0.02276 2.20008 D7 2.24491 -0.00077 0.00000 0.05793 0.05794 2.30285 D8 -0.88659 -0.00152 0.00000 0.03779 0.03778 -0.84881 D9 -2.13087 0.00042 0.00000 0.24147 0.24157 -1.88930 D10 -0.30583 0.00111 0.00000 0.23398 0.23498 -0.07086 D11 1.93952 0.00120 0.00000 0.23783 0.23803 2.17755 D12 1.29776 -0.00275 0.00000 0.20836 0.20667 1.50444 D13 3.12280 -0.00206 0.00000 0.20086 0.20008 -2.96031 D14 -0.91504 -0.00198 0.00000 0.20472 0.20314 -0.71190 D15 0.06463 -0.00067 0.00000 -0.03778 -0.03781 0.02682 D16 -3.04786 -0.00150 0.00000 -0.12091 -0.12089 3.11443 D17 -3.06627 -0.00146 0.00000 -0.05913 -0.05914 -3.12542 D18 0.10442 -0.00230 0.00000 -0.14225 -0.14223 -0.03781 D19 -2.08359 0.00233 0.00000 -0.04062 -0.04072 -2.12431 D20 1.04722 0.00243 0.00000 -0.01317 -0.01327 1.03395 D21 2.99146 0.00111 0.00000 0.03864 0.03850 3.02997 D22 -0.16092 0.00121 0.00000 0.06609 0.06595 -0.09496 D23 -0.13747 0.00291 0.00000 0.01010 0.01033 -0.12713 D24 2.99334 0.00301 0.00000 0.03755 0.03778 3.03112 Item Value Threshold Converged? Maximum Force 0.011985 0.000015 NO RMS Force 0.003609 0.000010 NO Maximum Displacement 0.435171 0.000060 NO RMS Displacement 0.149219 0.000040 NO Predicted change in Energy=-3.110999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088916 1.247766 -0.497266 2 1 0 -1.277269 1.901014 -1.372186 3 6 0 0.120310 0.718505 -0.332575 4 1 0 0.891202 0.882967 -1.106697 5 1 0 0.445662 -0.062940 0.363844 6 6 0 -2.286137 0.998360 0.281922 7 1 0 -2.815242 1.918220 0.594977 8 6 0 -2.767100 -0.196076 0.615315 9 1 0 -2.291195 -1.148484 0.354090 10 1 0 -3.670890 -0.295334 1.232252 11 6 0 2.536931 -0.952396 0.602597 12 1 0 2.413931 0.112457 0.840035 13 1 0 2.433736 -1.662917 1.431618 14 6 0 2.782394 -1.355680 -0.638751 15 1 0 3.009032 -2.399711 -0.876839 16 1 0 2.791273 -0.688902 -1.492337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108014 0.000000 3 C 1.330214 2.105313 0.000000 4 H 2.103652 2.410222 1.104801 0.000000 5 H 2.194171 3.136782 1.096134 1.804366 0.000000 6 C 1.450060 2.137445 2.499383 3.469447 2.931858 7 H 2.150048 2.497076 3.304109 4.207751 3.822553 8 C 2.477663 3.250776 3.173656 4.184833 3.225337 9 H 2.812880 3.647947 3.126102 4.048252 2.944297 10 H 3.469723 4.163708 4.224897 5.260395 4.213566 11 C 4.381459 5.156534 3.083264 2.999779 2.285070 12 H 3.917556 4.660238 2.646320 2.588853 2.032636 13 H 4.960015 5.859563 3.759719 3.912030 2.766317 14 C 4.667439 5.255934 3.388610 2.967680 2.852489 15 H 5.499213 6.092125 4.285348 3.913313 3.683838 16 H 4.449350 4.824431 3.234174 2.495949 3.055998 6 7 8 9 10 6 C 0.000000 7 H 1.106389 0.000000 8 C 1.330095 2.114941 0.000000 9 H 2.148063 3.120469 1.096269 0.000000 10 H 2.119979 2.457249 1.098772 1.844612 0.000000 11 C 5.212511 6.073406 5.357698 4.838492 6.274173 12 H 4.815284 5.537607 5.195072 4.895338 6.111070 13 H 5.539079 6.409078 5.465040 4.873467 6.259113 14 C 5.663846 6.601063 5.806397 5.173970 6.802195 15 H 6.397533 7.398171 6.359736 5.583293 7.314235 16 H 5.636926 6.525869 5.964946 5.426968 7.024089 11 12 13 14 15 11 C 0.000000 12 H 1.097916 0.000000 13 H 1.096706 1.871447 0.000000 14 C 1.328095 2.116129 2.121882 0.000000 15 H 2.122812 3.100450 2.490543 1.094555 0.000000 16 H 2.126704 2.494899 3.102587 1.083181 1.831154 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 -1.346146 -1.001446 0.043134 2 1 0 -1.676558 -1.966783 0.475162 3 6 0 -0.045222 -0.775620 -0.118318 4 1 0 0.681490 -1.524027 0.245498 5 1 0 0.469745 0.158332 -0.371405 6 6 0 -2.445746 -0.082086 -0.176711 7 1 0 -3.272337 -0.509105 -0.775459 8 6 0 -2.524701 1.165227 0.278405 9 1 0 -1.741087 1.659785 0.864210 10 1 0 -3.386537 1.804936 0.043224 11 6 0 2.714367 0.502466 -0.625943 12 1 0 2.226830 -0.177997 -1.336363 13 1 0 2.793123 1.556271 -0.919298 14 6 0 3.170375 0.064866 0.542132 15 1 0 3.748459 0.703962 1.216986 16 1 0 3.019314 -0.945822 0.901255 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0562253 1.0972822 1.0122032 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 127.0364493992 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999043 -0.043665 -0.000244 -0.002639 Ang= -5.01 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) = 0.827806893943E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0039 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 -0.003629899 -0.005641798 -0.004968664 2 1 0.001450528 0.004100026 0.002444032 3 6 -0.000101458 -0.010258408 -0.017609581 4 1 0.002367244 0.006505317 0.003888614 5 1 -0.009956164 0.005335155 0.008681677 6 6 0.003443759 0.004712214 0.005054591 7 1 -0.000597765 -0.000048412 -0.000512836 8 6 0.000601798 -0.002456999 0.005529901 9 1 0.001066096 0.000434703 -0.002057777 10 1 -0.001531926 -0.000306148 -0.001855752 11 6 0.003200630 -0.002257679 -0.004785837 12 1 -0.000524723 -0.000008922 0.003625431 13 1 0.002631945 0.001901654 0.002560505 14 6 0.001856705 -0.005773301 0.008840202 15 1 -0.002426198 -0.003864917 -0.001499679 16 1 0.002149427 0.007627516 -0.007334829 ------------------------------------------------------------------- Cartesian Forces: Max 0.017609581 RMS 0.005016538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010493033 RMS 0.003312066 Search for a saddle point. Step number 18 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.24152 0.00194 0.00636 0.01872 0.03417 Eigenvalues --- 0.04054 0.04257 0.05589 0.05951 0.08230 Eigenvalues --- 0.08377 0.08890 0.09749 0.10290 0.10471 Eigenvalues --- 0.11071 0.11471 0.11736 0.14826 0.15779 Eigenvalues --- 0.17451 0.21580 0.22841 0.28654 0.30450 Eigenvalues --- 0.32475 0.35182 0.36584 0.38031 0.38891 Eigenvalues --- 0.40072 0.48020 0.56801 0.58534 0.59069 Eigenvalues --- 0.69825 0.80327 0.85922 1.09487 1.32097 Eigenvalues --- 1.68977 29.93700 Eigenvectors required to have negative eigenvalues: D6 D17 D4 D8 D2 1 0.34789 0.33799 0.33698 0.33232 0.32043 A22 D5 D3 D7 D15 1 -0.28987 0.22627 0.22277 0.21070 0.20927 RFO step: Lambda0=9.217139478D-06 Lambda=-2.30319167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12621232 RMS(Int)= 0.00299655 Iteration 2 RMS(Cart)= 0.00458172 RMS(Int)= 0.00038111 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00038108 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09384 0.00024 0.00000 0.00178 0.00178 2.09563 R2 2.51374 -0.00086 0.00000 0.00118 0.00118 2.51492 R3 2.74022 0.00045 0.00000 0.00299 0.00299 2.74321 R4 2.08777 -0.00010 0.00000 -0.00035 -0.00035 2.08742 R5 2.07139 0.00341 0.00000 -0.00080 -0.00071 2.07068 R6 4.31816 0.00746 0.00000 0.18074 0.18066 4.49882 R7 2.09077 0.00010 0.00000 0.00110 0.00110 2.09187 R8 2.51352 0.00245 0.00000 0.00612 0.00612 2.51964 R9 2.07165 0.00058 0.00000 -0.00634 -0.00634 2.06531 R10 2.07638 0.00025 0.00000 -0.00101 -0.00101 2.07536 R11 2.07476 0.00065 0.00000 -0.00534 -0.00527 2.06949 R12 2.07247 0.00046 0.00000 0.00345 0.00345 2.07593 R13 2.50974 0.00090 0.00000 -0.00821 -0.00821 2.50153 R14 2.06841 0.00351 0.00000 0.02377 0.02377 2.09218 R15 2.04691 0.01049 0.00000 0.03108 0.03108 2.07799 A1 2.07930 0.00357 0.00000 -0.00661 -0.00683 2.07247 A2 1.96639 0.00433 0.00000 -0.00186 -0.00208 1.96431 A3 2.23392 -0.00760 0.00000 0.01150 0.01129 2.24520 A4 2.08096 0.00540 0.00000 -0.00273 -0.00288 2.07808 A5 2.25510 -0.01028 0.00000 0.00916 0.00918 2.26428 A6 1.92217 0.00587 0.00000 -0.00671 -0.00678 1.91539 A7 1.98656 0.00210 0.00000 -0.00273 -0.00285 1.98370 A8 2.19900 -0.00379 0.00000 0.01019 0.01007 2.20907 A9 2.09758 0.00168 0.00000 -0.00770 -0.00782 2.08976 A10 2.16937 -0.00285 0.00000 -0.02215 -0.02334 2.14602 A11 2.11682 0.00178 0.00000 0.01059 0.00940 2.12621 A12 1.99587 0.00120 0.00000 0.01557 0.01437 2.01024 A13 1.09566 0.00094 0.00000 -0.03153 -0.03172 1.06394 A14 1.81836 -0.00044 0.00000 0.00923 0.00944 1.82780 A15 1.76164 0.00089 0.00000 0.02651 0.02646 1.78810 A16 2.04243 -0.00201 0.00000 0.00333 0.00303 2.04545 A17 2.11455 0.00111 0.00000 0.00888 0.00925 2.12381 A18 2.12611 0.00094 0.00000 -0.01217 -0.01224 2.11387 A19 2.13084 0.00112 0.00000 0.00626 0.00623 2.13706 A20 2.15455 -0.00160 0.00000 -0.00235 -0.00238 2.15216 A21 1.99769 0.00048 0.00000 -0.00371 -0.00374 1.99396 A22 2.45593 0.00557 0.00000 0.01341 0.01364 2.46956 A23 4.01251 0.00410 0.00000 0.11209 0.11312 4.12563 D1 -0.07370 0.00124 0.00000 -0.00388 -0.00442 -0.07812 D2 -2.95192 -0.00502 0.00000 -0.00130 -0.00072 -2.95263 D3 2.96993 0.00555 0.00000 0.03720 0.03661 3.00654 D4 0.09171 -0.00071 0.00000 0.03978 0.04031 0.13203 D5 -0.93146 0.00299 0.00000 0.01238 0.01244 -0.91901 D6 2.20008 0.00233 0.00000 -0.01651 -0.01650 2.18358 D7 2.30285 -0.00110 0.00000 -0.02622 -0.02623 2.27662 D8 -0.84881 -0.00177 0.00000 -0.05511 -0.05517 -0.90398 D9 -1.88930 0.00093 0.00000 0.14343 0.14294 -1.74636 D10 -0.07086 0.00051 0.00000 0.14393 0.14427 0.07341 D11 2.17755 0.00094 0.00000 0.13244 0.13295 2.31050 D12 1.50444 -0.00230 0.00000 0.14276 0.14174 1.64618 D13 -2.96031 -0.00272 0.00000 0.14326 0.14307 -2.81724 D14 -0.71190 -0.00228 0.00000 0.13178 0.13175 -0.58015 D15 0.02682 -0.00064 0.00000 0.01401 0.01401 0.04083 D16 3.11443 0.00245 0.00000 0.11043 0.11038 -3.05837 D17 -3.12542 -0.00134 0.00000 -0.01653 -0.01649 3.14128 D18 -0.03781 0.00175 0.00000 0.07989 0.07989 0.04208 D19 -2.12431 0.00222 0.00000 0.01094 0.01081 -2.11350 D20 1.03395 0.00165 0.00000 -0.00412 -0.00424 1.02970 D21 3.02997 0.00068 0.00000 0.03318 0.03336 3.06332 D22 -0.09496 0.00011 0.00000 0.01813 0.01830 -0.07666 D23 -0.12713 0.00281 0.00000 0.03710 0.03705 -0.09008 D24 3.03112 0.00224 0.00000 0.02205 0.02200 3.05312 Item Value Threshold Converged? Maximum Force 0.010493 0.000015 NO RMS Force 0.003312 0.000010 NO Maximum Displacement 0.322415 0.000060 NO RMS Displacement 0.127419 0.000040 NO Predicted change in Energy=-1.366704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125845 1.186920 -0.516963 2 1 0 -1.303920 1.808572 -1.417865 3 6 0 0.078584 0.649908 -0.337805 4 1 0 0.844056 0.774434 -1.124391 5 1 0 0.407679 -0.107546 0.382366 6 6 0 -2.319349 1.026958 0.293736 7 1 0 -2.806337 1.984424 0.561104 8 6 0 -2.867217 -0.124806 0.682401 9 1 0 -2.431846 -1.099399 0.447714 10 1 0 -3.817165 -0.157686 1.232526 11 6 0 2.605573 -0.996216 0.599472 12 1 0 2.416620 0.036620 0.910679 13 1 0 2.516711 -1.776323 1.367791 14 6 0 2.915436 -1.299933 -0.651151 15 1 0 3.179647 -2.328366 -0.964624 16 1 0 2.935093 -0.560709 -1.464992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108957 0.000000 3 C 1.330838 2.102463 0.000000 4 H 2.102290 2.401951 1.104614 0.000000 5 H 2.199120 3.137182 1.095758 1.799620 0.000000 6 C 1.451645 2.138128 2.508206 3.475915 2.954935 7 H 2.149952 2.490883 3.303293 4.198850 3.839034 8 C 2.488268 3.254684 3.212281 4.224533 3.288656 9 H 2.804193 3.634405 3.159015 4.088313 3.008479 10 H 3.480213 4.148150 4.277267 5.305742 4.309825 11 C 4.464973 5.217338 3.158145 3.034773 2.380674 12 H 3.988786 4.733324 2.720523 2.675601 2.082245 13 H 5.059775 5.933681 3.839285 3.938922 2.864244 14 C 4.747040 5.296567 3.456558 2.969439 2.962902 15 H 5.576280 6.117357 4.345067 3.886886 3.798715 16 H 4.521524 4.856433 3.300877 2.504207 3.163212 6 7 8 9 10 6 C 0.000000 7 H 1.106970 0.000000 8 C 1.333335 2.113592 0.000000 9 H 2.134891 3.108547 1.092912 0.000000 10 H 2.127948 2.461954 1.098235 1.849828 0.000000 11 C 5.333064 6.178548 5.542352 5.040761 6.508107 12 H 4.877581 5.585287 5.291229 5.001250 6.245112 13 H 5.692053 6.567252 5.673090 5.078680 6.538828 14 C 5.806049 6.707850 6.049658 5.462705 7.083847 15 H 6.563584 7.533924 6.643262 5.915565 7.648183 16 H 5.763937 6.598999 6.202266 5.722994 7.282309 11 12 13 14 15 11 C 0.000000 12 H 1.095127 0.000000 13 H 1.098534 1.872360 0.000000 14 C 1.323751 2.115302 2.112357 0.000000 15 H 2.133209 3.113219 2.486844 1.107135 0.000000 16 H 2.135477 2.503883 3.110855 1.099625 1.853318 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 -1.347402 -0.980142 0.026056 2 1 0 -1.644960 -1.973948 0.417969 3 6 0 -0.052237 -0.711945 -0.121415 4 1 0 0.691631 -1.454250 0.218905 5 1 0 0.445995 0.240409 -0.334654 6 6 0 -2.485298 -0.107785 -0.200788 7 1 0 -3.275484 -0.562582 -0.828601 8 6 0 -2.660039 1.116089 0.298591 9 1 0 -1.915573 1.614828 0.924280 10 1 0 -3.588735 1.679890 0.138049 11 6 0 2.788643 0.592499 -0.570530 12 1 0 2.251601 0.046724 -1.353485 13 1 0 2.896305 1.678178 -0.698927 14 6 0 3.278317 -0.022262 0.494649 15 1 0 3.885074 0.503255 1.257162 16 1 0 3.122245 -1.091224 0.699923 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4302740 1.0367793 0.9614128 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 126.2469062451 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.032191 0.000471 -0.003980 Ang= -3.72 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) = 0.816427025969E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0039 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 -0.002365997 -0.004461093 -0.000110105 2 1 0.000877636 0.003241047 0.002352177 3 6 -0.001074910 -0.011675951 -0.017238472 4 1 0.002495754 0.006274543 0.002939681 5 1 -0.008640986 0.005701828 0.009267659 6 6 0.000852682 0.002078447 0.004389318 7 1 -0.000044981 0.000036442 -0.000543601 8 6 0.000960289 0.003033904 -0.002872092 9 1 0.001561970 -0.002857789 -0.000343967 10 1 0.001027998 0.000050084 0.001282072 11 6 0.001723598 -0.003706235 -0.000330399 12 1 -0.001056325 0.001152458 0.003630643 13 1 0.001551114 0.002869174 0.002858104 14 6 0.003650485 -0.006544664 -0.007702561 15 1 -0.003310055 0.004741790 0.000903300 16 1 0.001791727 0.000066015 0.001518245 ------------------------------------------------------------------- Cartesian Forces: Max 0.017238472 RMS 0.004535056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011165904 RMS 0.003194965 Search for a saddle point. Step number 19 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.24203 0.00088 0.00778 0.01971 0.03519 Eigenvalues --- 0.04055 0.04243 0.05552 0.05881 0.08221 Eigenvalues --- 0.08392 0.08877 0.09751 0.10292 0.10475 Eigenvalues --- 0.11041 0.11487 0.11720 0.14828 0.15796 Eigenvalues --- 0.17291 0.21578 0.22867 0.28870 0.30409 Eigenvalues --- 0.32389 0.35183 0.36572 0.38013 0.38869 Eigenvalues --- 0.40054 0.47994 0.56791 0.58526 0.59082 Eigenvalues --- 0.69924 0.80324 0.85951 1.09471 1.32107 Eigenvalues --- 1.68763 29.92392 Eigenvectors required to have negative eigenvalues: D6 D17 D4 D8 D2 1 -0.34819 -0.33800 -0.33612 -0.33280 -0.31986 A22 D5 D3 D7 D15 1 0.28956 -0.22614 -0.22312 -0.21075 -0.20922 RFO step: Lambda0=3.241701253D-06 Lambda=-1.74192090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11162003 RMS(Int)= 0.00969430 Iteration 2 RMS(Cart)= 0.01322251 RMS(Int)= 0.00086599 Iteration 3 RMS(Cart)= 0.00016318 RMS(Int)= 0.00086032 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00086032 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09563 -0.00023 0.00000 0.00046 0.00046 2.09608 R2 2.51492 -0.00270 0.00000 0.00019 0.00019 2.51511 R3 2.74321 -0.00277 0.00000 -0.00539 -0.00539 2.73782 R4 2.08742 0.00034 0.00000 0.00065 0.00065 2.08806 R5 2.07068 0.00247 0.00000 0.00487 0.00515 2.07583 R6 4.49882 0.00464 0.00000 0.21827 0.21809 4.71691 R7 2.09187 -0.00008 0.00000 0.00092 0.00092 2.09279 R8 2.51964 -0.00222 0.00000 -0.00946 -0.00946 2.51018 R9 2.06531 0.00324 0.00000 0.00492 0.00492 2.07023 R10 2.07536 -0.00025 0.00000 0.00144 0.00144 2.07681 R11 2.06949 0.00221 0.00000 0.00489 0.00504 2.07453 R12 2.07593 -0.00016 0.00000 -0.00037 -0.00037 2.07556 R13 2.50153 0.00589 0.00000 0.00949 0.00949 2.51102 R14 2.09218 -0.00545 0.00000 -0.02106 -0.02106 2.07113 R15 2.07799 -0.00105 0.00000 -0.00002 -0.00002 2.07797 A1 2.07247 0.00469 0.00000 -0.00642 -0.00642 2.06605 A2 1.96431 0.00417 0.00000 -0.00774 -0.00774 1.95658 A3 2.24520 -0.00874 0.00000 0.01412 0.01412 2.25932 A4 2.07808 0.00571 0.00000 0.00363 0.00320 2.08128 A5 2.26428 -0.01117 0.00000 0.00035 0.00003 2.26431 A6 1.91539 0.00643 0.00000 0.00220 0.00190 1.91729 A7 1.98370 0.00248 0.00000 -0.00532 -0.00537 1.97834 A8 2.20907 -0.00548 0.00000 0.00575 0.00571 2.21478 A9 2.08976 0.00301 0.00000 -0.00101 -0.00105 2.08871 A10 2.14602 -0.00007 0.00000 0.02996 0.02955 2.17558 A11 2.12621 0.00012 0.00000 -0.00815 -0.00856 2.11765 A12 2.01024 0.00002 0.00000 -0.01994 -0.02035 1.98989 A13 1.06394 0.00048 0.00000 -0.04374 -0.04412 1.01982 A14 1.82780 -0.00075 0.00000 0.01195 0.01109 1.83889 A15 1.78810 0.00061 0.00000 0.03954 0.03939 1.82748 A16 2.04545 -0.00207 0.00000 0.00057 0.00024 2.04569 A17 2.12381 0.00022 0.00000 -0.01539 -0.01514 2.10867 A18 2.11387 0.00186 0.00000 0.01508 0.01487 2.12874 A19 2.13706 0.00072 0.00000 -0.00592 -0.00594 2.13113 A20 2.15216 -0.00093 0.00000 -0.00253 -0.00255 2.14962 A21 1.99396 0.00021 0.00000 0.00843 0.00841 2.00237 A22 2.46956 0.00452 0.00000 -0.01762 -0.01630 2.45327 A23 4.12563 0.00446 0.00000 0.13563 0.13893 4.26456 D1 -0.07812 0.00142 0.00000 -0.03752 -0.03953 -0.11765 D2 -2.95263 -0.00484 0.00000 -0.06986 -0.06786 -3.02049 D3 3.00654 0.00451 0.00000 -0.03870 -0.04070 2.96584 D4 0.13203 -0.00176 0.00000 -0.07104 -0.06903 0.06300 D5 -0.91901 0.00176 0.00000 0.07046 0.07045 -0.84856 D6 2.18358 0.00236 0.00000 0.05292 0.05293 2.23650 D7 2.27662 -0.00121 0.00000 0.07159 0.07159 2.34820 D8 -0.90398 -0.00061 0.00000 0.05405 0.05406 -0.84992 D9 -1.74636 0.00076 0.00000 0.24628 0.24525 -1.50111 D10 0.07341 -0.00003 0.00000 0.23449 0.23564 0.30905 D11 2.31050 0.00123 0.00000 0.26318 0.26405 2.57454 D12 1.64618 -0.00219 0.00000 0.14645 0.14362 1.78980 D13 -2.81724 -0.00298 0.00000 0.13466 0.13401 -2.68323 D14 -0.58015 -0.00173 0.00000 0.16334 0.16242 -0.41773 D15 0.04083 0.00008 0.00000 -0.00517 -0.00517 0.03567 D16 -3.05837 -0.00174 0.00000 -0.06070 -0.06069 -3.11906 D17 3.14128 0.00069 0.00000 -0.02375 -0.02376 3.11753 D18 0.04208 -0.00113 0.00000 -0.07927 -0.07928 -0.03720 D19 -2.11350 0.00138 0.00000 -0.02238 -0.02330 -2.13680 D20 1.02970 0.00131 0.00000 -0.01049 -0.01141 1.01829 D21 3.06332 0.00047 0.00000 0.00521 0.00571 3.06903 D22 -0.07666 0.00040 0.00000 0.01710 0.01760 -0.05906 D23 -0.09008 0.00189 0.00000 0.03189 0.03231 -0.05777 D24 3.05312 0.00182 0.00000 0.04378 0.04420 3.09732 Item Value Threshold Converged? Maximum Force 0.011166 0.000015 NO RMS Force 0.003195 0.000010 NO Maximum Displacement 0.323357 0.000060 NO RMS Displacement 0.123413 0.000040 NO Predicted change in Energy=-1.161075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155593 1.153516 -0.521697 2 1 0 -1.299005 1.773037 -1.430516 3 6 0 0.026922 0.572911 -0.332082 4 1 0 0.789650 0.628309 -1.129644 5 1 0 0.339369 -0.150432 0.433303 6 6 0 -2.365887 1.056898 0.268780 7 1 0 -2.848472 2.036297 0.454108 8 6 0 -2.943493 -0.054841 0.710220 9 1 0 -2.550101 -1.065345 0.554393 10 1 0 -3.877461 -0.022779 1.288557 11 6 0 2.659514 -1.058056 0.586791 12 1 0 2.409284 -0.054809 0.955619 13 1 0 2.600904 -1.886465 1.305575 14 6 0 3.032284 -1.246218 -0.674665 15 1 0 3.350760 -2.226240 -1.047938 16 1 0 3.059046 -0.438932 -1.420806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109200 0.000000 3 C 1.330938 2.098795 0.000000 4 H 2.104617 2.400710 1.104956 0.000000 5 H 2.201639 3.139716 1.098482 1.803328 0.000000 6 C 1.448792 2.130422 2.514123 3.478030 2.967005 7 H 2.144140 2.453968 3.320765 4.210301 3.865817 8 C 2.484820 3.260096 3.209958 4.217600 3.295907 9 H 2.833014 3.682596 3.179744 4.105896 3.033276 10 H 3.474083 4.155327 4.269136 5.296559 4.304580 11 C 4.546959 5.268252 3.230313 3.047353 2.496080 12 H 4.043620 4.773475 2.779902 2.727303 2.136939 13 H 5.166398 6.007281 3.918652 3.941448 2.981478 14 C 4.829124 5.333599 3.529702 2.958085 3.111292 15 H 5.657464 6.144989 4.404043 3.835936 3.946078 16 H 4.594287 4.887280 3.376821 2.524665 3.304179 6 7 8 9 10 6 C 0.000000 7 H 1.107456 0.000000 8 C 1.328330 2.108905 0.000000 9 H 2.149285 3.117574 1.095517 0.000000 10 H 2.119081 2.448453 1.098999 1.840605 0.000000 11 C 5.461576 6.319061 5.693449 5.209720 6.655547 12 H 4.950747 5.680513 5.358400 5.077171 6.295636 13 H 5.865776 6.768216 5.869381 5.269854 6.741129 14 C 5.944299 6.828787 6.248776 5.718944 7.286675 15 H 6.722558 7.671756 6.886488 6.223769 7.909591 16 H 5.875551 6.673891 6.381165 5.979660 7.458482 11 12 13 14 15 11 C 0.000000 12 H 1.097795 0.000000 13 H 1.098339 1.874607 0.000000 14 C 1.328772 2.113152 2.125408 0.000000 15 H 2.124809 3.100924 2.493342 1.095993 0.000000 16 H 2.138547 2.493418 3.120640 1.099614 1.848944 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 -1.357288 -0.959629 -0.003788 2 1 0 -1.616233 -1.985894 0.327951 3 6 0 -0.070956 -0.634825 -0.109848 4 1 0 0.696714 -1.348885 0.239048 5 1 0 0.392516 0.339176 -0.317645 6 6 0 -2.533659 -0.137083 -0.200178 7 1 0 -3.317618 -0.630124 -0.807448 8 6 0 -2.759530 1.067116 0.312998 9 1 0 -2.052234 1.618905 0.941821 10 1 0 -3.698822 1.603824 0.119418 11 6 0 2.860231 0.663665 -0.506072 12 1 0 2.272914 0.232449 -1.327209 13 1 0 3.010881 1.751595 -0.513728 14 6 0 3.375767 -0.111286 0.442248 15 1 0 4.020438 0.287482 1.233819 16 1 0 3.204054 -1.196279 0.491816 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8602034 0.9877294 0.9184926 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 125.6339185256 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 -0.026783 0.000097 -0.001760 Ang= -3.08 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) = 0.807805951113E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0038 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 -0.000795462 -0.003838386 -0.003366142 2 1 0.000959350 0.002375883 0.001097110 3 6 -0.000678939 -0.013147217 -0.013015947 4 1 0.002668784 0.006847054 0.003225875 5 1 -0.008203711 0.006144239 0.006523224 6 6 0.003278308 0.006730454 0.002035957 7 1 0.000240933 0.000118969 0.000802025 8 6 -0.001449544 -0.004365790 0.004262272 9 1 0.002320622 -0.000128599 -0.001337622 10 1 -0.000781959 0.000036968 -0.000680906 11 6 0.003768990 -0.000145427 -0.006155474 12 1 -0.001773804 -0.000976643 0.003446389 13 1 0.000260022 0.002476716 0.001464478 14 6 0.000669891 -0.000138825 0.002191462 15 1 -0.001161239 -0.001706911 -0.001927782 16 1 0.000677758 -0.000282485 0.001435079 ------------------------------------------------------------------- Cartesian Forces: Max 0.013147217 RMS 0.004056880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011939329 RMS 0.003201815 Search for a saddle point. Step number 20 out of a maximum of 72 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 --- -1.24087 0.00178 0.00802 0.01988 0.03549 Eigenvalues --- 0.04072 0.04198 0.05493 0.05753 0.08213 Eigenvalues --- 0.08393 0.08863 0.09755 0.10303 0.10476 Eigenvalues --- 0.11019 0.11533 0.11706 0.14820 0.15868 Eigenvalues --- 0.17240 0.21601 0.22908 0.28836 0.30225 Eigenvalues --- 0.32345 0.35179 0.36556 0.38009 0.38870 Eigenvalues --- 0.40085 0.47916 0.56838 0.58506 0.59155 Eigenvalues --- 0.70539 0.80272 0.85837 1.09375 1.31441 Eigenvalues --- 1.67718 29.58109 Eigenvectors required to have negative eigenvalues: D6 D4 D17 D8 D2 1 0.34816 0.33988 0.33826 0.33259 0.32343 A22 D5 D3 D7 D15 1 -0.28582 0.22626 0.21994 0.21070 0.20940 RFO step: Lambda0=4.640645179D-08 Lambda=-1.06585467D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09485040 RMS(Int)= 0.00181791 Iteration 2 RMS(Cart)= 0.00285600 RMS(Int)= 0.00020534 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00020532 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09608 0.00030 0.00000 0.00181 0.00181 2.09789 R2 2.51511 -0.00335 0.00000 -0.00041 -0.00041 2.51470 R3 2.73782 -0.00040 0.00000 0.00121 0.00121 2.73903 R4 2.08806 -0.00014 0.00000 -0.00065 -0.00065 2.08742 R5 2.07583 -0.00022 0.00000 -0.00158 -0.00150 2.07433 R6 4.71691 0.00260 0.00000 0.14162 0.14157 4.85848 R7 2.09279 0.00013 0.00000 0.00107 0.00107 2.09386 R8 2.51018 0.00444 0.00000 0.00847 0.00847 2.51866 R9 2.07023 0.00114 0.00000 -0.00761 -0.00761 2.06262 R10 2.07681 0.00031 0.00000 -0.00098 -0.00098 2.07582 R11 2.07453 0.00052 0.00000 0.00286 0.00290 2.07743 R12 2.07556 -0.00092 0.00000 -0.00017 -0.00017 2.07539 R13 2.51102 -0.00126 0.00000 -0.00652 -0.00652 2.50449 R14 2.07113 0.00185 0.00000 0.00928 0.00928 2.08041 R15 2.07797 -0.00116 0.00000 -0.01196 -0.01196 2.06601 A1 2.06605 0.00516 0.00000 -0.00373 -0.00395 2.06210 A2 1.95658 0.00566 0.00000 -0.00285 -0.00307 1.95350 A3 2.25932 -0.01071 0.00000 0.00839 0.00817 2.26749 A4 2.08128 0.00614 0.00000 -0.00022 -0.00032 2.08096 A5 2.26431 -0.01194 0.00000 -0.00218 -0.00229 2.26202 A6 1.91729 0.00666 0.00000 0.00650 0.00641 1.92370 A7 1.97834 0.00312 0.00000 -0.00364 -0.00366 1.97468 A8 2.21478 -0.00591 0.00000 0.01052 0.01050 2.22528 A9 2.08871 0.00282 0.00000 -0.00745 -0.00746 2.08125 A10 2.17558 -0.00328 0.00000 -0.02261 -0.02276 2.15282 A11 2.11765 0.00155 0.00000 0.00249 0.00234 2.12000 A12 1.98989 0.00174 0.00000 0.02046 0.02032 2.01021 A13 1.01982 -0.00029 0.00000 -0.04032 -0.04027 0.97956 A14 1.83889 -0.00100 0.00000 0.00109 0.00103 1.83992 A15 1.82748 0.00096 0.00000 0.04190 0.04172 1.86921 A16 2.04569 -0.00190 0.00000 0.00417 0.00394 2.04963 A17 2.10867 0.00133 0.00000 0.00156 0.00196 2.11063 A18 2.12874 0.00056 0.00000 -0.00584 -0.00605 2.12269 A19 2.13113 0.00166 0.00000 0.01180 0.01172 2.14285 A20 2.14962 -0.00144 0.00000 0.00048 0.00041 2.15002 A21 2.00237 -0.00021 0.00000 -0.01202 -0.01210 1.99027 A22 2.45327 0.00384 0.00000 0.01253 0.01272 2.46598 A23 4.26456 0.00378 0.00000 0.08679 0.08739 4.35195 D1 -0.11765 0.00255 0.00000 0.01008 0.00973 -0.10791 D2 -3.02049 -0.00361 0.00000 -0.01460 -0.01424 -3.03473 D3 2.96584 0.00555 0.00000 0.05228 0.05191 3.01776 D4 0.06300 -0.00061 0.00000 0.02760 0.02794 0.09094 D5 -0.84856 0.00162 0.00000 0.01139 0.01141 -0.83715 D6 2.23650 0.00239 0.00000 -0.00081 -0.00081 2.23569 D7 2.34820 -0.00124 0.00000 -0.02863 -0.02863 2.31957 D8 -0.84992 -0.00048 0.00000 -0.04083 -0.04085 -0.89076 D9 -1.50111 0.00089 0.00000 0.12108 0.12066 -1.38045 D10 0.30905 0.00009 0.00000 0.12442 0.12460 0.43365 D11 2.57454 0.00030 0.00000 0.13294 0.13334 2.70788 D12 1.78980 -0.00148 0.00000 0.08118 0.08044 1.87024 D13 -2.68323 -0.00229 0.00000 0.08452 0.08439 -2.59884 D14 -0.41773 -0.00207 0.00000 0.09304 0.09312 -0.32461 D15 0.03567 -0.00035 0.00000 0.00790 0.00789 0.04356 D16 -3.11906 0.00047 0.00000 0.04137 0.04136 -3.07770 D17 3.11753 0.00045 0.00000 -0.00484 -0.00483 3.11269 D18 -0.03720 0.00126 0.00000 0.02863 0.02864 -0.00856 D19 -2.13680 0.00123 0.00000 0.00892 0.00866 -2.12814 D20 1.01829 0.00065 0.00000 -0.01502 -0.01527 1.00302 D21 3.06903 0.00109 0.00000 0.03344 0.03366 3.10270 D22 -0.05906 0.00050 0.00000 0.00951 0.00973 -0.04934 D23 -0.05777 0.00108 0.00000 0.04266 0.04269 -0.01507 D24 3.09732 0.00049 0.00000 0.01872 0.01876 3.11608 Item Value Threshold Converged? Maximum Force 0.011939 0.000015 NO RMS Force 0.003202 0.000010 NO Maximum Displacement 0.269799 0.000060 NO RMS Displacement 0.095813 0.000040 NO Predicted change in Energy=-5.894900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193963 1.106434 -0.542293 2 1 0 -1.336138 1.710244 -1.462969 3 6 0 -0.012719 0.524933 -0.349072 4 1 0 0.748700 0.571824 -1.147953 5 1 0 0.302178 -0.176367 0.434472 6 6 0 -2.391745 1.072692 0.273207 7 1 0 -2.838831 2.074013 0.431912 8 6 0 -3.012326 -0.002007 0.759311 9 1 0 -2.646041 -1.020705 0.619873 10 1 0 -3.952767 0.083729 1.320446 11 6 0 2.697554 -1.099996 0.572692 12 1 0 2.391870 -0.126054 0.980757 13 1 0 2.637030 -1.969892 1.240354 14 6 0 3.145984 -1.207565 -0.669811 15 1 0 3.493531 -2.160567 -1.097580 16 1 0 3.195406 -0.363861 -1.363346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110155 0.000000 3 C 1.330720 2.096943 0.000000 4 H 2.103942 2.396202 1.104613 0.000000 5 H 2.199565 3.137462 1.097690 1.806444 0.000000 6 C 1.449434 2.129574 2.519332 3.483239 2.973781 7 H 2.142633 2.445605 3.316096 4.197966 3.863956 8 C 2.495848 3.268017 3.240960 4.255849 3.334945 9 H 2.825576 3.675889 3.203472 4.145554 3.072340 10 H 3.482344 4.152071 4.301852 5.332450 4.353982 11 C 4.610361 5.320906 3.291750 3.090896 2.570996 12 H 4.086185 4.820978 2.823876 2.778210 2.160502 13 H 5.226674 6.052885 3.971346 3.966122 3.052492 14 C 4.919958 5.406675 3.616881 3.023544 3.220254 15 H 5.740579 6.200194 4.479505 3.873319 4.058198 16 H 4.701325 4.984650 3.480053 2.628359 3.411461 6 7 8 9 10 6 C 0.000000 7 H 1.108024 0.000000 8 C 1.332815 2.108826 0.000000 9 H 2.137090 3.106408 1.091491 0.000000 10 H 2.124041 2.447770 1.098477 1.848813 0.000000 11 C 5.541770 6.383236 5.817485 5.344391 6.796110 12 H 4.982026 5.701031 5.410153 5.129443 6.357186 13 H 5.956615 6.855056 6.001599 5.403405 6.902840 14 C 6.062614 6.913794 6.435879 5.936813 7.484706 15 H 6.853429 7.769802 7.101662 6.476363 8.144389 16 H 5.996519 6.751162 6.570582 6.203797 7.648493 11 12 13 14 15 11 C 0.000000 12 H 1.099328 0.000000 13 H 1.098251 1.878092 0.000000 14 C 1.325320 2.112517 2.118704 0.000000 15 H 2.132651 3.110046 2.497176 1.100904 0.000000 16 H 2.130257 2.489385 3.109722 1.093284 1.840560 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 -1.369711 -0.945283 0.007341 2 1 0 -1.615283 -1.983977 0.312716 3 6 0 -0.086606 -0.604843 -0.085160 4 1 0 0.686867 -1.323189 0.240245 5 1 0 0.364690 0.376955 -0.278363 6 6 0 -2.561218 -0.150875 -0.216459 7 1 0 -3.312751 -0.662107 -0.850145 8 6 0 -2.851084 1.041359 0.304071 9 1 0 -2.172108 1.591765 0.957828 10 1 0 -3.815150 1.531718 0.112301 11 6 0 2.907896 0.712442 -0.450313 12 1 0 2.277259 0.370345 -1.283253 13 1 0 3.067357 1.794177 -0.347476 14 6 0 3.472205 -0.154941 0.377743 15 1 0 4.137509 0.151765 1.199504 16 1 0 3.312717 -1.234608 0.313304 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1419796 0.9485465 0.8825892 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 125.0527720666 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.016271 -0.000018 -0.002114 Ang= -1.88 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) = 0.801442820149E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0038 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 -0.000985237 -0.001666815 -0.001158799 2 1 0.000552049 0.001451448 0.000977326 3 6 -0.000802204 -0.012574860 -0.011696897 4 1 0.002329476 0.005690010 0.002669929 5 1 -0.007354923 0.005737336 0.006304971 6 6 -0.000353277 0.002675747 0.002978279 7 1 0.000637018 0.000111937 0.000712701 8 6 0.002073706 0.002958552 -0.001279788 9 1 0.001913496 -0.003598118 -0.000222168 10 1 0.000378881 -0.000289918 0.000399081 11 6 0.003179370 0.000585815 -0.001412678 12 1 -0.001405821 -0.002227025 0.002998058 13 1 -0.000940982 0.002448723 0.002088153 14 6 0.001153268 -0.005475929 -0.002584005 15 1 -0.001077630 0.000778853 0.000638240 16 1 0.000702809 0.003394244 -0.001412402 ------------------------------------------------------------------- Cartesian Forces: Max 0.012574860 RMS 0.003589191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011737854 RMS 0.003266077 Search for a saddle point. Step number 21 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.24102 0.00055 0.00927 0.01996 0.03570 Eigenvalues --- 0.04102 0.04176 0.05498 0.05745 0.08231 Eigenvalues --- 0.08439 0.08855 0.09764 0.10313 0.10460 Eigenvalues --- 0.10989 0.11552 0.11696 0.14809 0.15910 Eigenvalues --- 0.17087 0.21596 0.22933 0.28817 0.30170 Eigenvalues --- 0.32380 0.35174 0.36551 0.38016 0.38870 Eigenvalues --- 0.40113 0.47891 0.56844 0.58499 0.59225 Eigenvalues --- 0.70930 0.80256 0.85972 1.09378 1.31513 Eigenvalues --- 1.67374 29.53233 Eigenvectors required to have negative eigenvalues: D6 D4 D17 D8 D2 1 0.34826 0.34082 0.33819 0.33263 0.32436 A22 D5 D3 D7 D15 1 -0.28501 0.22621 0.21908 0.21058 0.20949 RFO step: Lambda0=1.321608112D-08 Lambda=-1.30049927D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.09932580 RMS(Int)= 0.01751028 Iteration 2 RMS(Cart)= 0.02082471 RMS(Int)= 0.00097031 Iteration 3 RMS(Cart)= 0.00041933 RMS(Int)= 0.00096494 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00096494 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09789 -0.00009 0.00000 0.00085 0.00085 2.09874 R2 2.51470 -0.00337 0.00000 -0.00004 -0.00004 2.51466 R3 2.73903 -0.00243 0.00000 -0.00058 -0.00058 2.73845 R4 2.08742 -0.00008 0.00000 -0.00167 -0.00167 2.08575 R5 2.07433 -0.00017 0.00000 0.00142 0.00186 2.07620 R6 4.85848 0.00170 0.00000 0.23021 0.23003 5.08851 R7 2.09386 -0.00005 0.00000 0.00071 0.00071 2.09457 R8 2.51866 -0.00169 0.00000 -0.00900 -0.00900 2.50966 R9 2.06262 0.00403 0.00000 0.00737 0.00737 2.06999 R10 2.07582 -0.00014 0.00000 0.00130 0.00130 2.07712 R11 2.07743 -0.00058 0.00000 0.00020 0.00020 2.07763 R12 2.07539 -0.00062 0.00000 0.00017 0.00017 2.07557 R13 2.50449 0.00352 0.00000 0.00360 0.00360 2.50809 R14 2.08041 -0.00126 0.00000 -0.00287 -0.00287 2.07753 R15 2.06601 0.00355 0.00000 0.02248 0.02248 2.08848 A1 2.06210 0.00590 0.00000 -0.00587 -0.00589 2.05621 A2 1.95350 0.00584 0.00000 -0.00651 -0.00652 1.94698 A3 2.26749 -0.01172 0.00000 0.01251 0.01249 2.27998 A4 2.08096 0.00613 0.00000 0.00550 0.00519 2.08615 A5 2.26202 -0.01174 0.00000 -0.00859 -0.00984 2.25217 A6 1.92370 0.00631 0.00000 0.01294 0.01259 1.93629 A7 1.97468 0.00362 0.00000 -0.00552 -0.00552 1.96916 A8 2.22528 -0.00752 0.00000 0.00584 0.00584 2.23112 A9 2.08125 0.00396 0.00000 -0.00010 -0.00010 2.08114 A10 2.15282 -0.00069 0.00000 0.02520 0.02520 2.17802 A11 2.12000 0.00069 0.00000 -0.00181 -0.00182 2.11818 A12 2.01021 0.00001 0.00000 -0.02329 -0.02330 1.98691 A13 0.97956 -0.00022 0.00000 -0.05274 -0.05297 0.92659 A14 1.83992 -0.00136 0.00000 -0.01575 -0.01695 1.82298 A15 1.86921 0.00055 0.00000 0.06727 0.06680 1.93601 A16 2.04963 -0.00224 0.00000 -0.01352 -0.01422 2.03542 A17 2.11063 0.00109 0.00000 -0.00236 -0.00161 2.10902 A18 2.12269 0.00117 0.00000 0.01542 0.01516 2.13785 A19 2.14285 -0.00003 0.00000 -0.00344 -0.00344 2.13941 A20 2.15002 -0.00080 0.00000 -0.00696 -0.00696 2.14307 A21 1.99027 0.00082 0.00000 0.01038 0.01038 2.00065 A22 2.46598 0.00313 0.00000 -0.01984 -0.01803 2.44796 A23 4.35195 0.00341 0.00000 0.15146 0.15442 4.50637 D1 -0.10791 0.00240 0.00000 -0.01485 -0.01698 -0.12489 D2 -3.03473 -0.00309 0.00000 -0.07992 -0.07779 -3.11252 D3 3.01776 0.00416 0.00000 -0.00342 -0.00555 3.01221 D4 0.09094 -0.00133 0.00000 -0.06849 -0.06636 0.02458 D5 -0.83715 0.00074 0.00000 0.05993 0.05994 -0.77721 D6 2.23569 0.00203 0.00000 0.06371 0.06371 2.29941 D7 2.31957 -0.00094 0.00000 0.04908 0.04908 2.36865 D8 -0.89076 0.00035 0.00000 0.05285 0.05285 -0.83791 D9 -1.38045 0.00095 0.00000 0.27829 0.27678 -1.10367 D10 0.43365 -0.00028 0.00000 0.26708 0.26854 0.70219 D11 2.70788 0.00034 0.00000 0.30546 0.30623 3.01411 D12 1.87024 -0.00107 0.00000 0.10983 0.10657 1.97681 D13 -2.59884 -0.00230 0.00000 0.09862 0.09832 -2.50052 D14 -0.32461 -0.00167 0.00000 0.13701 0.13601 -0.18860 D15 0.04356 -0.00018 0.00000 -0.00625 -0.00625 0.03731 D16 -3.07770 -0.00111 0.00000 -0.01189 -0.01189 -3.08959 D17 3.11269 0.00114 0.00000 -0.00244 -0.00243 3.11026 D18 -0.00856 0.00020 0.00000 -0.00807 -0.00807 -0.01663 D19 -2.12814 0.00057 0.00000 -0.01775 -0.01915 -2.14729 D20 1.00302 0.00071 0.00000 -0.01993 -0.02134 0.98168 D21 3.10270 0.00053 0.00000 0.00917 0.00991 3.11261 D22 -0.04934 0.00067 0.00000 0.00698 0.00772 -0.04161 D23 -0.01507 0.00003 0.00000 0.03255 0.03321 0.01814 D24 3.11608 0.00017 0.00000 0.03036 0.03103 -3.13608 Item Value Threshold Converged? Maximum Force 0.011738 0.000015 NO RMS Force 0.003266 0.000010 NO Maximum Displacement 0.329720 0.000060 NO RMS Displacement 0.117230 0.000040 NO Predicted change in Energy=-8.636984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234734 1.072647 -0.550698 2 1 0 -1.349964 1.674031 -1.477254 3 6 0 -0.070618 0.460479 -0.348597 4 1 0 0.692423 0.465783 -1.146066 5 1 0 0.232736 -0.193110 0.480791 6 6 0 -2.440474 1.096404 0.252793 7 1 0 -2.876995 2.111207 0.343176 8 6 0 -3.074953 0.066158 0.800293 9 1 0 -2.741493 -0.975640 0.742432 10 1 0 -4.014919 0.201704 1.353699 11 6 0 2.744363 -1.162334 0.536348 12 1 0 2.387191 -0.227418 0.991448 13 1 0 2.674988 -2.068105 1.153698 14 6 0 3.277619 -1.167057 -0.679027 15 1 0 3.668012 -2.080192 -1.150643 16 1 0 3.354538 -0.257707 -1.302392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110607 0.000000 3 C 1.330700 2.093634 0.000000 4 H 2.106344 2.396016 1.103729 0.000000 5 H 2.195355 3.134501 1.098675 1.814419 0.000000 6 C 1.449127 2.125072 2.526319 3.488486 2.976724 7 H 2.138840 2.415971 3.328544 4.203095 3.872886 8 C 2.494915 3.278425 3.240597 4.259242 3.333183 9 H 2.852716 3.726140 3.222787 4.175633 3.086559 10 H 3.480618 4.157407 4.303753 5.336445 4.354357 11 C 4.691485 5.372436 3.367606 3.113156 2.692722 12 H 4.145688 4.865832 2.882663 2.814557 2.214412 13 H 5.296718 6.093089 4.023553 3.954753 3.151667 14 C 5.039253 5.488485 3.737478 3.093142 3.400744 15 H 5.859799 6.275424 4.590821 3.916138 4.245441 16 H 4.836974 5.088667 3.627287 2.763102 3.595770 6 7 8 9 10 6 C 0.000000 7 H 1.108398 0.000000 8 C 1.328054 2.104845 0.000000 9 H 2.150284 3.115508 1.095393 0.000000 10 H 2.119283 2.441769 1.099167 1.838858 0.000000 11 C 5.662582 6.507922 5.953427 5.492899 6.943815 12 H 5.060085 5.796643 5.473366 5.188954 6.426693 13 H 6.082244 6.996293 6.143435 5.540838 7.067312 14 C 6.219978 7.047779 6.638100 6.187640 7.693282 15 H 7.026663 7.914318 7.340337 6.773885 8.396797 16 H 6.150966 6.866706 6.772336 6.469802 7.846960 11 12 13 14 15 11 C 0.000000 12 H 1.099434 0.000000 13 H 1.098342 1.870101 0.000000 14 C 1.327223 2.113355 2.129303 0.000000 15 H 2.131086 3.108348 2.509229 1.099383 0.000000 16 H 2.138137 2.489655 3.125974 1.105179 1.855463 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 -1.390702 -0.928110 0.013732 2 1 0 -1.604538 -1.983579 0.285223 3 6 0 -0.116646 -0.549327 -0.050037 4 1 0 0.674748 -1.244858 0.278824 5 1 0 0.300114 0.442391 -0.273405 6 6 0 -2.610393 -0.178988 -0.212407 7 1 0 -3.348262 -0.733806 -0.825817 8 6 0 -2.937714 1.011523 0.276748 9 1 0 -2.291797 1.624061 0.915084 10 1 0 -3.918572 1.463767 0.072879 11 6 0 2.973212 0.747950 -0.382626 12 1 0 2.302681 0.497006 -1.216995 13 1 0 3.135209 1.816267 -0.185624 14 6 0 3.587836 -0.205305 0.306622 15 1 0 4.284462 0.013834 1.128408 16 1 0 3.432396 -1.281546 0.109232 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5503807 0.9041350 0.8421023 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 124.3741141922 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011767 -0.000223 -0.001358 Ang= -1.36 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) = 0.795101648896E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0038 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 -0.000906909 -0.000398471 -0.002913522 2 1 0.000195327 0.000248167 -0.000007943 3 6 -0.000664824 -0.010820669 -0.006665276 4 1 0.002222957 0.005085266 0.002367416 5 1 -0.007010608 0.004551103 0.003693372 6 6 0.004261225 0.006340225 0.000664168 7 1 0.000378366 0.000152909 0.000922416 8 6 -0.001919405 -0.004840030 0.002645214 9 1 0.002749559 -0.000376935 -0.000998356 10 1 -0.000131467 0.000344093 0.000157993 11 6 0.005107176 0.002445472 -0.002271100 12 1 -0.001916177 -0.002081795 0.002145092 13 1 -0.001499331 0.001524923 0.000363404 14 6 -0.000426302 0.000636657 -0.002937766 15 1 -0.000332241 0.000916671 -0.000104644 16 1 -0.000107345 -0.003727588 0.002939531 ------------------------------------------------------------------- Cartesian Forces: Max 0.010820669 RMS 0.003167132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013513697 RMS 0.003372801 Search for a saddle point. Step number 22 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.23848 0.00115 0.00931 0.01996 0.03581 Eigenvalues --- 0.04069 0.04129 0.05445 0.05694 0.08246 Eigenvalues --- 0.08438 0.08864 0.09765 0.10315 0.10448 Eigenvalues --- 0.10970 0.11587 0.11700 0.14788 0.15991 Eigenvalues --- 0.17071 0.21597 0.22979 0.28812 0.29851 Eigenvalues --- 0.32364 0.35151 0.36539 0.38040 0.38864 Eigenvalues --- 0.40219 0.47744 0.56907 0.58445 0.59412 Eigenvalues --- 0.72009 0.80093 0.86039 1.09269 1.30674 Eigenvalues --- 1.65791 28.96266 Eigenvectors required to have negative eigenvalues: D6 D4 D17 D8 D2 1 -0.34845 -0.34743 -0.33862 -0.33252 -0.33067 A22 D5 D3 D7 D15 1 0.27867 -0.22656 -0.21308 -0.21064 -0.20979 RFO step: Lambda0=1.657035355D-06 Lambda=-8.44570978D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09766607 RMS(Int)= 0.00224045 Iteration 2 RMS(Cart)= 0.00448200 RMS(Int)= 0.00035187 Iteration 3 RMS(Cart)= 0.00001392 RMS(Int)= 0.00035179 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09874 0.00012 0.00000 0.00089 0.00089 2.09963 R2 2.51466 -0.00344 0.00000 -0.00012 -0.00012 2.51454 R3 2.73845 -0.00253 0.00000 -0.00100 -0.00100 2.73746 R4 2.08575 -0.00015 0.00000 -0.00086 -0.00086 2.08489 R5 2.07620 -0.00130 0.00000 -0.00136 -0.00123 2.07497 R6 5.08851 0.00093 0.00000 0.16214 0.16207 5.25058 R7 2.09457 0.00007 0.00000 0.00092 0.00092 2.09549 R8 2.50966 0.00419 0.00000 0.00769 0.00769 2.51735 R9 2.06999 0.00125 0.00000 -0.00950 -0.00950 2.06049 R10 2.07712 0.00023 0.00000 -0.00025 -0.00025 2.07688 R11 2.07763 -0.00045 0.00000 0.00412 0.00416 2.08179 R12 2.07557 -0.00096 0.00000 -0.00139 -0.00139 2.07417 R13 2.50809 -0.00025 0.00000 -0.00388 -0.00388 2.50421 R14 2.07753 -0.00083 0.00000 -0.00875 -0.00875 2.06878 R15 2.08848 -0.00473 0.00000 -0.01908 -0.01908 2.06941 A1 2.05621 0.00662 0.00000 0.00010 -0.00003 2.05618 A2 1.94698 0.00690 0.00000 -0.00049 -0.00062 1.94636 A3 2.27998 -0.01351 0.00000 0.00050 0.00037 2.28035 A4 2.08615 0.00585 0.00000 0.00144 0.00127 2.08742 A5 2.25217 -0.01115 0.00000 -0.00771 -0.00797 2.24421 A6 1.93629 0.00578 0.00000 0.01082 0.01064 1.94693 A7 1.96916 0.00417 0.00000 -0.00290 -0.00290 1.96625 A8 2.23112 -0.00801 0.00000 0.00944 0.00944 2.24057 A9 2.08114 0.00389 0.00000 -0.00635 -0.00635 2.07479 A10 2.17802 -0.00339 0.00000 -0.01494 -0.01494 2.16307 A11 2.11818 0.00138 0.00000 -0.00534 -0.00535 2.11283 A12 1.98691 0.00202 0.00000 0.02025 0.02025 2.00715 A13 0.92659 -0.00071 0.00000 -0.06339 -0.06297 0.86362 A14 1.82298 -0.00115 0.00000 -0.01429 -0.01428 1.80869 A15 1.93601 0.00055 0.00000 0.05635 0.05570 1.99171 A16 2.03542 -0.00158 0.00000 0.00192 0.00079 2.03621 A17 2.10902 0.00161 0.00000 -0.00027 0.00097 2.10998 A18 2.13785 0.00003 0.00000 -0.00119 -0.00135 2.13650 A19 2.13941 0.00080 0.00000 0.01107 0.01103 2.15043 A20 2.14307 -0.00060 0.00000 0.00065 0.00060 2.14367 A21 2.00065 -0.00020 0.00000 -0.01189 -0.01193 1.98871 A22 2.44796 0.00203 0.00000 0.00519 0.00505 2.45300 A23 4.50637 0.00164 0.00000 0.08700 0.08707 4.59344 D1 -0.12489 0.00325 0.00000 0.02280 0.02267 -0.10222 D2 -3.11252 -0.00169 0.00000 -0.01882 -0.01869 -3.13121 D3 3.01221 0.00439 0.00000 0.05578 0.05565 3.06786 D4 0.02458 -0.00054 0.00000 0.01416 0.01429 0.03887 D5 -0.77721 0.00051 0.00000 0.00515 0.00515 -0.77207 D6 2.29941 0.00163 0.00000 0.00836 0.00836 2.30777 D7 2.36865 -0.00058 0.00000 -0.02621 -0.02621 2.34244 D8 -0.83791 0.00054 0.00000 -0.02300 -0.02300 -0.86091 D9 -1.10367 0.00093 0.00000 0.15978 0.15888 -0.94479 D10 0.70219 -0.00010 0.00000 0.16445 0.16501 0.86720 D11 3.01411 -0.00041 0.00000 0.18386 0.18424 -3.08484 D12 1.97681 -0.00015 0.00000 0.06609 0.06508 2.04189 D13 -2.50052 -0.00118 0.00000 0.07076 0.07121 -2.42931 D14 -0.18860 -0.00150 0.00000 0.09017 0.09044 -0.09816 D15 0.03731 -0.00011 0.00000 -0.00341 -0.00341 0.03390 D16 -3.08959 -0.00066 0.00000 -0.00011 -0.00010 -3.08969 D17 3.11026 0.00105 0.00000 0.00014 0.00014 3.11040 D18 -0.01663 0.00049 0.00000 0.00344 0.00344 -0.01319 D19 -2.14729 0.00033 0.00000 -0.01182 -0.01249 -2.15977 D20 0.98168 0.00042 0.00000 -0.02994 -0.03060 0.95108 D21 3.11261 0.00076 0.00000 0.03596 0.03639 -3.13419 D22 -0.04161 0.00086 0.00000 0.01784 0.01827 -0.02334 D23 0.01814 -0.00078 0.00000 0.02380 0.02404 0.04218 D24 -3.13608 -0.00069 0.00000 0.00568 0.00592 -3.13016 Item Value Threshold Converged? Maximum Force 0.013514 0.000015 NO RMS Force 0.003373 0.000010 NO Maximum Displacement 0.314996 0.000060 NO RMS Displacement 0.099168 0.000040 NO Predicted change in Energy=-4.876119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286466 1.038195 -0.579143 2 1 0 -1.409589 1.627128 -1.513217 3 6 0 -0.123288 0.422756 -0.382051 4 1 0 0.639198 0.430257 -1.179405 5 1 0 0.183982 -0.206162 0.463943 6 6 0 -2.469371 1.109805 0.253955 7 1 0 -2.875767 2.138638 0.331263 8 6 0 -3.123064 0.113472 0.849405 9 1 0 -2.813659 -0.931047 0.803098 10 1 0 -4.043454 0.300416 1.420207 11 6 0 2.774094 -1.210756 0.509705 12 1 0 2.347670 -0.309343 0.977914 13 1 0 2.677550 -2.149542 1.070147 14 6 0 3.402926 -1.140037 -0.654617 15 1 0 3.834700 -2.011728 -1.156823 16 1 0 3.512258 -0.205202 -1.214382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111079 0.000000 3 C 1.330637 2.093948 0.000000 4 H 2.106676 2.396134 1.103275 0.000000 5 H 2.190586 3.132025 1.098024 1.820122 0.000000 6 C 1.448601 2.124537 2.525994 3.489915 2.969199 7 H 2.136748 2.411105 3.321025 4.189948 3.857169 8 C 2.503789 3.287725 3.257422 4.286146 3.344742 9 H 2.849706 3.725720 3.236581 4.207813 3.102634 10 H 3.484638 4.159614 4.316341 5.357432 4.363745 11 C 4.767759 5.445090 3.443605 3.178647 2.778487 12 H 4.176988 4.906389 2.913951 2.849546 2.226289 13 H 5.347452 6.135284 4.070661 3.983807 3.219020 14 C 5.171149 5.617356 3.866626 3.221710 3.533398 15 H 5.988496 6.393032 4.710908 4.021820 4.383458 16 H 4.997731 5.260353 3.782103 2.942704 3.727493 6 7 8 9 10 6 C 0.000000 7 H 1.108887 0.000000 8 C 1.332125 2.104976 0.000000 9 H 2.141301 3.106356 1.090364 0.000000 10 H 2.119668 2.434820 1.099036 1.846542 0.000000 11 C 5.739716 6.570481 6.053549 5.602438 7.042132 12 H 5.073656 5.804745 5.488554 5.201577 6.435363 13 H 6.146568 7.055052 6.230335 5.631112 7.162173 14 C 6.353830 7.151479 6.813363 6.388626 7.863102 15 H 7.174648 8.029340 7.546649 7.014974 8.605371 16 H 6.298027 6.977784 6.956168 6.679395 8.017824 11 12 13 14 15 11 C 0.000000 12 H 1.101637 0.000000 13 H 1.097604 1.871806 0.000000 14 C 1.325170 2.113948 2.126048 0.000000 15 H 2.131609 3.109096 2.513442 1.094753 0.000000 16 H 2.128028 2.484608 3.113883 1.095083 1.835979 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 -1.422160 -0.924516 0.042994 2 1 0 -1.635914 -1.983223 0.303655 3 6 0 -0.148620 -0.541876 -0.004724 4 1 0 0.643465 -1.244381 0.305600 5 1 0 0.259840 0.451670 -0.232064 6 6 0 -2.639893 -0.186786 -0.224072 7 1 0 -3.350484 -0.751520 -0.861071 8 6 0 -3.004040 1.005741 0.244794 9 1 0 -2.383206 1.617793 0.899662 10 1 0 -3.985137 1.435982 -0.000605 11 6 0 3.018204 0.772520 -0.324101 12 1 0 2.292450 0.582499 -1.130808 13 1 0 3.166666 1.819994 -0.031713 14 6 0 3.697734 -0.222207 0.228016 15 1 0 4.422443 -0.077637 1.035717 16 1 0 3.562536 -1.268434 -0.065818 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7434634 0.8694148 0.8095247 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 123.8147058070 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006914 -0.000258 -0.000857 Ang= -0.80 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) = 0.789839843701E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0038 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 -0.000813285 0.000939155 -0.002308730 2 1 -0.000021055 -0.000444406 -0.000123799 3 6 -0.000258079 -0.008693293 -0.005077570 4 1 0.001539155 0.003556128 0.001912644 5 1 -0.006376954 0.003694092 0.003133861 6 6 0.000640862 0.002957309 0.002690854 7 1 0.000578395 0.000095656 0.000717672 8 6 0.001504308 0.002722294 -0.001037403 9 1 0.002381963 -0.004048075 -0.000257787 10 1 0.000208979 -0.000553279 0.000264406 11 6 0.002760654 0.003086762 0.000905072 12 1 -0.000747527 -0.003283261 0.001609113 13 1 -0.001851608 0.001088601 0.000770191 14 6 -0.001466074 -0.001311204 -0.002363185 15 1 0.001615022 -0.002468114 -0.000146953 16 1 0.000305245 0.002661635 -0.000688387 ------------------------------------------------------------------- Cartesian Forces: Max 0.008693293 RMS 0.002519907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013640400 RMS 0.003333383 Search for a saddle point. Step number 23 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.23656 0.00010 0.00972 0.01997 0.03591 Eigenvalues --- 0.04010 0.04153 0.05435 0.05701 0.08262 Eigenvalues --- 0.08463 0.08860 0.09768 0.10301 0.10425 Eigenvalues --- 0.10944 0.11595 0.11708 0.14749 0.16034 Eigenvalues --- 0.17045 0.21581 0.22987 0.28851 0.29583 Eigenvalues --- 0.32348 0.35134 0.36528 0.38053 0.38842 Eigenvalues --- 0.40276 0.47672 0.56909 0.58405 0.59549 Eigenvalues --- 0.72572 0.79992 0.86302 1.09267 1.30636 Eigenvalues --- 1.65050 28.73280 Eigenvectors required to have negative eigenvalues: D4 D6 D17 D2 D8 1 -0.35103 -0.34862 -0.33880 -0.33398 -0.33237 A22 D5 D3 D7 D15 1 0.27469 -0.22658 -0.21039 -0.21033 -0.21012 RFO step: Lambda0=1.351778236D-06 Lambda=-1.20408453D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.09766639 RMS(Int)= 0.02113324 Iteration 2 RMS(Cart)= 0.01982389 RMS(Int)= 0.00121696 Iteration 3 RMS(Cart)= 0.00035050 RMS(Int)= 0.00077770 Iteration 4 RMS(Cart)= 0.00000724 RMS(Int)= 0.00077770 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09963 -0.00013 0.00000 -0.00063 -0.00063 2.09900 R2 2.51454 -0.00314 0.00000 0.00044 0.00044 2.51498 R3 2.73746 -0.00291 0.00000 0.00271 0.00271 2.74017 R4 2.08489 -0.00029 0.00000 -0.00254 -0.00254 2.08235 R5 2.07497 -0.00113 0.00000 -0.00288 -0.00258 2.07239 R6 5.25058 0.00075 0.00000 0.23211 0.23200 5.48258 R7 2.09549 -0.00007 0.00000 0.00002 0.00002 2.09551 R8 2.51735 -0.00106 0.00000 -0.00605 -0.00605 2.51130 R9 2.06049 0.00456 0.00000 0.00799 0.00799 2.06848 R10 2.07688 -0.00013 0.00000 0.00102 0.00102 2.07789 R11 2.08179 -0.00192 0.00000 -0.00261 -0.00262 2.07918 R12 2.07417 -0.00037 0.00000 -0.00012 -0.00012 2.07405 R13 2.50421 0.00297 0.00000 0.00173 0.00173 2.50594 R14 2.06878 0.00267 0.00000 0.01866 0.01866 2.08745 R15 2.06941 0.00265 0.00000 0.01177 0.01177 2.08118 A1 2.05618 0.00670 0.00000 0.00083 0.00083 2.05701 A2 1.94636 0.00693 0.00000 0.00045 0.00044 1.94680 A3 2.28035 -0.01364 0.00000 -0.00135 -0.00135 2.27900 A4 2.08742 0.00546 0.00000 0.00406 0.00367 2.09108 A5 2.24421 -0.01030 0.00000 -0.01501 -0.01600 2.22821 A6 1.94693 0.00514 0.00000 0.01676 0.01631 1.96324 A7 1.96625 0.00459 0.00000 -0.00272 -0.00277 1.96349 A8 2.24057 -0.00929 0.00000 0.00283 0.00279 2.24336 A9 2.07479 0.00475 0.00000 0.00077 0.00073 2.07552 A10 2.16307 -0.00173 0.00000 0.02002 0.02002 2.18309 A11 2.11283 0.00147 0.00000 0.00160 0.00160 2.11444 A12 2.00715 0.00027 0.00000 -0.02166 -0.02166 1.98549 A13 0.86362 -0.00037 0.00000 -0.07466 -0.07374 0.78989 A14 1.80869 -0.00123 0.00000 -0.03431 -0.03454 1.77415 A15 1.99171 0.00058 0.00000 0.08169 0.08013 2.07184 A16 2.03621 -0.00186 0.00000 -0.01181 -0.01423 2.02198 A17 2.10998 0.00171 0.00000 0.00352 0.00598 2.11596 A18 2.13650 0.00018 0.00000 0.00849 0.00843 2.14493 A19 2.15043 -0.00070 0.00000 -0.00329 -0.00330 2.14714 A20 2.14367 -0.00032 0.00000 -0.00521 -0.00521 2.13846 A21 1.98871 0.00103 0.00000 0.00856 0.00856 1.99728 A22 2.45300 0.00146 0.00000 -0.01871 -0.01857 2.43443 A23 4.59344 0.00067 0.00000 0.12992 0.13012 4.72356 D1 -0.10222 0.00293 0.00000 0.01342 0.01292 -0.08930 D2 -3.13121 -0.00119 0.00000 -0.05813 -0.05762 3.09435 D3 3.06786 0.00309 0.00000 0.01696 0.01646 3.08432 D4 0.03887 -0.00103 0.00000 -0.05458 -0.05408 -0.01521 D5 -0.77207 0.00002 0.00000 0.03156 0.03157 -0.74050 D6 2.30777 0.00112 0.00000 0.04881 0.04880 2.35657 D7 2.34244 -0.00011 0.00000 0.02820 0.02821 2.37065 D8 -0.86091 0.00099 0.00000 0.04544 0.04544 -0.81547 D9 -0.94479 0.00100 0.00000 0.28283 0.28107 -0.66372 D10 0.86720 -0.00042 0.00000 0.28849 0.29011 1.15731 D11 -3.08484 -0.00037 0.00000 0.32327 0.32357 -2.76127 D12 2.04189 0.00044 0.00000 0.07511 0.07294 2.11483 D13 -2.42931 -0.00097 0.00000 0.08077 0.08198 -2.34733 D14 -0.09816 -0.00092 0.00000 0.11556 0.11544 0.01728 D15 0.03390 -0.00005 0.00000 -0.01027 -0.01028 0.02362 D16 -3.08969 -0.00078 0.00000 -0.00751 -0.00752 -3.09721 D17 3.11040 0.00106 0.00000 0.00780 0.00781 3.11821 D18 -0.01319 0.00033 0.00000 0.01056 0.01057 -0.00262 D19 -2.15977 -0.00016 0.00000 -0.03339 -0.03500 -2.19477 D20 0.95108 0.00062 0.00000 -0.03070 -0.03231 0.91877 D21 -3.13419 -0.00020 0.00000 0.01947 0.02028 -3.11391 D22 -0.02334 0.00058 0.00000 0.02216 0.02296 -0.00038 D23 0.04218 -0.00125 0.00000 0.01262 0.01342 0.05560 D24 -3.13016 -0.00048 0.00000 0.01531 0.01611 -3.11405 Item Value Threshold Converged? Maximum Force 0.013640 0.000015 NO RMS Force 0.003333 0.000010 NO Maximum Displacement 0.380521 0.000060 NO RMS Displacement 0.114280 0.000040 NO Predicted change in Energy=-8.057011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347506 1.026265 -0.603405 2 1 0 -1.470201 1.608339 -1.541428 3 6 0 -0.194305 0.389875 -0.412746 4 1 0 0.565808 0.382665 -1.210510 5 1 0 0.112834 -0.192192 0.464481 6 6 0 -2.518277 1.131582 0.245594 7 1 0 -2.918175 2.164878 0.290716 8 6 0 -3.155860 0.166608 0.900080 9 1 0 -2.863081 -0.888076 0.907682 10 1 0 -4.064499 0.378359 1.481973 11 6 0 2.807121 -1.268337 0.461320 12 1 0 2.318458 -0.405155 0.937430 13 1 0 2.659975 -2.235770 0.958323 14 6 0 3.549485 -1.123779 -0.627948 15 1 0 4.032323 -1.972528 -1.144377 16 1 0 3.713621 -0.145882 -1.107183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110744 0.000000 3 C 1.330870 2.094394 0.000000 4 H 2.107977 2.399399 1.101931 0.000000 5 H 2.181194 3.125953 1.096660 1.827906 0.000000 6 C 1.450033 2.125844 2.526735 3.491805 2.953478 7 H 2.136093 2.400650 3.326404 4.191432 3.843565 8 C 2.503920 3.298635 3.247178 4.283933 3.317053 9 H 2.871419 3.764351 3.240224 4.225967 3.088163 10 H 3.485776 4.169435 4.309117 5.356233 4.337156 11 C 4.864130 5.530077 3.538675 3.247200 2.901255 12 H 4.226396 4.955082 2.961255 2.882029 2.265792 13 H 5.398126 6.171246 4.113484 3.993191 3.302729 14 C 5.348254 5.787587 4.043937 3.392799 3.724491 15 H 6.182877 6.577084 4.897001 4.191424 4.595696 16 H 5.219457 5.489797 4.005143 3.193551 3.929115 6 7 8 9 10 6 C 0.000000 7 H 1.108898 0.000000 8 C 1.328923 2.102594 0.000000 9 H 2.153199 3.115158 1.094594 0.000000 10 H 2.118201 2.434091 1.099574 1.837681 0.000000 11 C 5.845170 6.677956 6.148879 5.700441 7.139503 12 H 5.121934 5.869041 5.504222 5.204079 6.453879 13 H 6.217824 7.136326 6.292753 5.685331 7.233700 14 C 6.532035 7.313675 6.997258 6.598085 8.042446 15 H 7.380914 8.215050 7.773396 7.275547 8.830794 16 H 6.503729 7.160619 7.163555 6.918348 8.214482 11 12 13 14 15 11 C 0.000000 12 H 1.100252 0.000000 13 H 1.097538 1.862315 0.000000 14 C 1.326087 2.117134 2.131668 0.000000 15 H 2.138988 3.118960 2.524676 1.104629 0.000000 16 H 2.131162 2.488804 3.121557 1.101312 1.854613 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 -1.470262 -0.926454 0.071170 2 1 0 -1.679854 -1.986891 0.326704 3 6 0 -0.199479 -0.531737 0.048310 4 1 0 0.595942 -1.227470 0.360582 5 1 0 0.190265 0.457418 -0.220641 6 6 0 -2.689410 -0.198706 -0.223206 7 1 0 -3.392383 -0.784282 -0.849772 8 6 0 -3.054142 1.008922 0.194695 9 1 0 -2.450781 1.662823 0.832272 10 1 0 -4.033500 1.431471 -0.072465 11 6 0 3.073521 0.777647 -0.260236 12 1 0 2.299342 0.636191 -1.029125 13 1 0 3.188194 1.800462 0.120932 14 6 0 3.832122 -0.231472 0.145611 15 1 0 4.600053 -0.128597 0.932950 16 1 0 3.728631 -1.250327 -0.259498 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9195920 0.8301620 0.7732847 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 123.1182499121 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001041 -0.000402 0.000113 Ang= -0.13 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) = 0.783985435844E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0037 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 -0.002170627 0.000961316 -0.002570555 2 1 -0.000370259 -0.001088905 -0.000601682 3 6 -0.000109721 -0.004237400 -0.001994918 4 1 0.001300466 0.002168734 0.001324336 5 1 -0.005591842 0.001242846 0.002153044 6 6 0.004836889 0.005004268 0.000680066 7 1 0.000155718 0.000066240 0.000370239 8 6 -0.001595575 -0.003394514 0.001696721 9 1 0.003039152 -0.000846103 -0.001294703 10 1 0.000096440 0.000297953 0.000217289 11 6 0.002945341 0.002436464 -0.000016120 12 1 -0.000596480 -0.001908229 0.001332964 13 1 -0.001507817 0.000384928 -0.000281839 14 6 0.000720983 -0.002580193 -0.004742441 15 1 -0.000935607 0.003401349 0.003000198 16 1 -0.000217062 -0.001908754 0.000727402 ------------------------------------------------------------------- Cartesian Forces: Max 0.005591842 RMS 0.002224301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013715448 RMS 0.003200067 Search for a saddle point. Step number 24 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.22971 0.00041 0.00952 0.01993 0.03564 Eigenvalues --- 0.03842 0.04170 0.05363 0.05758 0.08261 Eigenvalues --- 0.08465 0.08865 0.09762 0.10281 0.10413 Eigenvalues --- 0.10919 0.11601 0.11734 0.14693 0.16073 Eigenvalues --- 0.17037 0.21585 0.22969 0.28376 0.28999 Eigenvalues --- 0.32319 0.35085 0.36495 0.38043 0.38734 Eigenvalues --- 0.40298 0.47449 0.56877 0.58268 0.59705 Eigenvalues --- 0.73209 0.79650 0.86625 1.09163 1.29816 Eigenvalues --- 1.63436 27.91957 Eigenvectors required to have negative eigenvalues: D4 D6 D2 D17 D8 1 0.35969 0.34879 0.34237 0.33971 0.33227 A22 D5 D15 D7 D3 1 -0.26216 0.22681 0.21091 0.21030 0.20298 RFO step: Lambda0=2.936745988D-06 Lambda=-1.02647150D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.13430735 RMS(Int)= 0.01829160 Iteration 2 RMS(Cart)= 0.01616451 RMS(Int)= 0.00130898 Iteration 3 RMS(Cart)= 0.00053664 RMS(Int)= 0.00108145 Iteration 4 RMS(Cart)= 0.00001059 RMS(Int)= 0.00108145 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09900 -0.00002 0.00000 -0.00056 -0.00056 2.09844 R2 2.51498 -0.00277 0.00000 0.00052 0.00052 2.51550 R3 2.74017 -0.00422 0.00000 -0.00170 -0.00170 2.73847 R4 2.08235 -0.00008 0.00000 -0.00115 -0.00115 2.08120 R5 2.07239 -0.00050 0.00000 -0.00090 -0.00090 2.07149 R6 5.48258 0.00058 0.00000 0.23785 0.23774 5.72032 R7 2.09551 0.00002 0.00000 0.00040 0.00040 2.09591 R8 2.51130 0.00243 0.00000 0.00587 0.00587 2.51717 R9 2.06848 0.00162 0.00000 -0.00849 -0.00849 2.05999 R10 2.07789 0.00009 0.00000 -0.00017 -0.00017 2.07773 R11 2.07918 -0.00079 0.00000 0.00199 0.00230 2.08148 R12 2.07405 -0.00026 0.00000 -0.00048 -0.00048 2.07357 R13 2.50594 0.00047 0.00000 -0.00265 -0.00265 2.50329 R14 2.08745 -0.00443 0.00000 -0.03456 -0.03456 2.05288 R15 2.08118 -0.00204 0.00000 -0.00330 -0.00330 2.07788 A1 2.05701 0.00674 0.00000 0.00482 0.00476 2.06177 A2 1.94680 0.00697 0.00000 0.00509 0.00503 1.95183 A3 2.27900 -0.01372 0.00000 -0.01043 -0.01050 2.26851 A4 2.09108 0.00451 0.00000 0.00383 0.00276 2.09384 A5 2.22821 -0.00820 0.00000 -0.01206 -0.01170 2.21651 A6 1.96324 0.00379 0.00000 0.01027 0.00935 1.97259 A7 1.96349 0.00484 0.00000 -0.00154 -0.00158 1.96191 A8 2.24336 -0.00952 0.00000 0.00495 0.00492 2.24827 A9 2.07552 0.00469 0.00000 -0.00282 -0.00286 2.07266 A10 2.18309 -0.00390 0.00000 -0.00887 -0.00888 2.17422 A11 2.11444 0.00171 0.00000 -0.00550 -0.00550 2.10894 A12 1.98549 0.00220 0.00000 0.01433 0.01432 1.99981 A13 0.78989 -0.00017 0.00000 -0.09027 -0.08806 0.70183 A14 1.77415 -0.00080 0.00000 -0.03239 -0.03140 1.74275 A15 2.07184 0.00060 0.00000 0.08381 0.08095 2.15279 A16 2.02198 -0.00127 0.00000 -0.00720 -0.01106 2.01092 A17 2.11596 0.00171 0.00000 0.00916 0.01296 2.12892 A18 2.14493 -0.00043 0.00000 -0.00136 -0.00159 2.14334 A19 2.14714 -0.00048 0.00000 0.00742 0.00742 2.15456 A20 2.13846 0.00046 0.00000 0.00095 0.00095 2.13941 A21 1.99728 0.00004 0.00000 -0.00847 -0.00848 1.98880 A22 2.43443 0.00017 0.00000 0.00476 0.00257 2.43701 A23 4.72356 -0.00080 0.00000 0.11072 0.10932 4.83288 D1 -0.08930 0.00302 0.00000 0.04446 0.04535 -0.04395 D2 3.09435 -0.00010 0.00000 -0.02123 -0.02212 3.07223 D3 3.08432 0.00277 0.00000 0.06696 0.06786 -3.13101 D4 -0.01521 -0.00035 0.00000 0.00128 0.00039 -0.01483 D5 -0.74050 0.00004 0.00000 -0.00220 -0.00221 -0.74271 D6 2.35657 0.00068 0.00000 0.01374 0.01374 2.37030 D7 2.37065 0.00030 0.00000 -0.02358 -0.02358 2.34707 D8 -0.81547 0.00095 0.00000 -0.00764 -0.00763 -0.82310 D9 -0.66372 0.00093 0.00000 0.23848 0.23659 -0.42713 D10 1.15731 -0.00036 0.00000 0.26128 0.26264 1.41995 D11 -2.76127 -0.00069 0.00000 0.28752 0.28770 -2.47357 D12 2.11483 0.00125 0.00000 0.07812 0.07699 2.19182 D13 -2.34733 -0.00004 0.00000 0.10092 0.10304 -2.24429 D14 0.01728 -0.00037 0.00000 0.12716 0.12809 0.14538 D15 0.02362 0.00013 0.00000 -0.02205 -0.02204 0.00158 D16 -3.09721 -0.00056 0.00000 -0.01941 -0.01941 -3.11662 D17 3.11821 0.00079 0.00000 -0.00517 -0.00518 3.11304 D18 -0.00262 0.00009 0.00000 -0.00254 -0.00254 -0.00516 D19 -2.19477 -0.00028 0.00000 -0.04960 -0.05087 -2.24564 D20 0.91877 0.00049 0.00000 -0.05447 -0.05573 0.86303 D21 -3.11391 -0.00067 0.00000 0.02695 0.02749 -3.08643 D22 -0.00038 0.00009 0.00000 0.02208 0.02262 0.02224 D23 0.05560 -0.00141 0.00000 0.00013 0.00086 0.05646 D24 -3.11405 -0.00064 0.00000 -0.00474 -0.00401 -3.11806 Item Value Threshold Converged? Maximum Force 0.013715 0.000015 NO RMS Force 0.003200 0.000010 NO Maximum Displacement 0.447005 0.000060 NO RMS Displacement 0.145664 0.000040 NO Predicted change in Energy=-6.644394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438816 1.004421 -0.652902 2 1 0 -1.590524 1.572221 -1.595069 3 6 0 -0.288590 0.354482 -0.490094 4 1 0 0.462722 0.355664 -1.295350 5 1 0 0.037435 -0.196714 0.399575 6 6 0 -2.559625 1.154699 0.253293 7 1 0 -2.927254 2.200002 0.301389 8 6 0 -3.183080 0.222459 0.971994 9 1 0 -2.918700 -0.835087 0.976060 10 1 0 -4.043257 0.481299 1.606002 11 6 0 2.843366 -1.332394 0.408532 12 1 0 2.264676 -0.516509 0.869711 13 1 0 2.639286 -2.333915 0.807703 14 6 0 3.721933 -1.110214 -0.557673 15 1 0 4.268869 -1.901113 -1.063117 16 1 0 3.939280 -0.102448 -0.940053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110446 0.000000 3 C 1.331145 2.097353 0.000000 4 H 2.109377 2.405340 1.101321 0.000000 5 H 2.174799 3.123777 1.096184 1.832692 0.000000 6 C 1.449133 2.128362 2.520035 3.488744 2.931286 7 H 2.134370 2.403645 3.315862 4.176493 3.813564 8 C 2.508826 3.308762 3.245490 4.295400 3.297740 9 H 2.868338 3.764291 3.237617 4.243961 3.078732 10 H 3.487036 4.177663 4.302003 5.360735 4.308970 11 C 4.992437 5.666620 3.669090 3.379381 3.027061 12 H 4.283390 5.029960 3.021069 2.948764 2.298673 13 H 5.468891 6.238790 4.181413 4.048963 3.391729 14 C 5.577999 6.041013 4.270151 3.649030 3.914885 15 H 6.417793 6.832239 5.117273 4.430996 4.790560 16 H 5.498321 5.814834 4.276229 3.524565 4.126485 6 7 8 9 10 6 C 0.000000 7 H 1.109108 0.000000 8 C 1.332028 2.103767 0.000000 9 H 2.147225 3.109183 1.090099 0.000000 10 H 2.117653 2.429284 1.099486 1.842370 0.000000 11 C 5.949962 6.766783 6.249249 5.811266 7.221426 12 H 5.142644 5.887152 5.498598 5.194246 6.428667 13 H 6.285418 7.197161 6.360974 5.758996 7.295142 14 C 6.726475 7.477112 7.196881 6.821000 8.216604 15 H 7.596002 8.394355 8.011415 7.546906 9.049393 16 H 6.726088 7.347908 7.381700 7.158222 8.399051 11 12 13 14 15 11 C 0.000000 12 H 1.101470 0.000000 13 H 1.097284 1.856649 0.000000 14 C 1.324687 2.124502 2.129277 0.000000 15 H 2.126323 3.109620 2.518497 1.086339 0.000000 16 H 2.128960 2.500198 3.118346 1.099566 1.832748 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 -1.543534 -0.937057 0.114981 2 1 0 -1.777752 -1.993280 0.365233 3 6 0 -0.268179 -0.556086 0.131668 4 1 0 0.515525 -1.270454 0.428981 5 1 0 0.130606 0.426037 -0.147660 6 6 0 -2.733055 -0.192212 -0.245895 7 1 0 -3.409709 -0.770724 -0.907397 8 6 0 -3.098959 1.031330 0.132732 9 1 0 -2.520944 1.671265 0.799590 10 1 0 -4.050826 1.464998 -0.206016 11 6 0 3.137434 0.774395 -0.174675 12 1 0 2.294747 0.684229 -0.878227 13 1 0 3.218891 1.742384 0.335614 14 6 0 3.987585 -0.220079 0.032837 15 1 0 4.796488 -0.175118 0.756567 16 1 0 3.915219 -1.181086 -0.496573 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8938897 0.7885242 0.7353432 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 122.3919459216 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003768 0.000135 0.001115 Ang= -0.45 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) = 0.779327577269E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0037 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 -0.001873923 0.000971097 -0.002397522 2 1 -0.000519378 -0.001450673 -0.000608492 3 6 0.001321134 -0.000093760 -0.000213602 4 1 0.000362725 0.000011407 0.000458767 5 1 -0.005132680 -0.000175368 0.001629773 6 6 0.002058565 0.002619685 0.002939601 7 1 0.000132806 -0.000026924 0.000159862 8 6 0.000323522 0.002654734 -0.001492777 9 1 0.003011625 -0.003936767 -0.000621313 10 1 0.000080369 -0.000456372 0.000157084 11 6 -0.000984945 0.001834141 0.001764647 12 1 0.000966515 -0.001814136 0.000662250 13 1 -0.001040348 -0.000200188 -0.000124154 14 6 -0.003430478 0.006441696 -0.000704735 15 1 0.005161324 -0.006572125 -0.001984557 16 1 -0.000436833 0.000193554 0.000375166 ------------------------------------------------------------------- Cartesian Forces: Max 0.006572125 RMS 0.002234343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012482726 RMS 0.003120146 Search for a saddle point. Step number 25 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.22254 -0.00009 0.00962 0.01986 0.03440 Eigenvalues --- 0.03765 0.04182 0.05329 0.05851 0.08250 Eigenvalues --- 0.08470 0.08851 0.09748 0.10245 0.10413 Eigenvalues --- 0.10882 0.11597 0.11762 0.14603 0.16105 Eigenvalues --- 0.17026 0.21604 0.22863 0.27226 0.29031 Eigenvalues --- 0.32251 0.35046 0.36452 0.38002 0.38629 Eigenvalues --- 0.40259 0.47306 0.56751 0.58126 0.59780 Eigenvalues --- 0.72965 0.79481 0.87056 1.09150 1.29805 Eigenvalues --- 1.62677 27.39055 Eigenvectors required to have negative eigenvalues: D4 D6 D2 D17 D8 1 -0.36554 -0.34901 -0.34806 -0.34050 -0.33229 A22 D5 D15 D7 D3 1 0.25035 -0.22693 -0.21173 -0.21021 -0.19847 RFO step: Lambda0=5.753265937D-06 Lambda=-1.22206824D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.09689435 RMS(Int)= 0.02678132 Iteration 2 RMS(Cart)= 0.01604588 RMS(Int)= 0.00089127 Iteration 3 RMS(Cart)= 0.00029914 RMS(Int)= 0.00079241 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00079241 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09844 -0.00015 0.00000 -0.00254 -0.00254 2.09590 R2 2.51550 -0.00237 0.00000 0.00112 0.00112 2.51662 R3 2.73847 -0.00353 0.00000 0.00300 0.00300 2.74147 R4 2.08120 -0.00009 0.00000 -0.00074 -0.00074 2.08045 R5 2.07149 -0.00039 0.00000 -0.00509 -0.00505 2.06644 R6 5.72032 0.00037 0.00000 0.23907 0.23900 5.95932 R7 2.09591 -0.00006 0.00000 -0.00086 -0.00086 2.09505 R8 2.51717 -0.00144 0.00000 -0.00424 -0.00424 2.51292 R9 2.05999 0.00455 0.00000 0.00645 0.00645 2.06643 R10 2.07773 -0.00008 0.00000 0.00150 0.00150 2.07922 R11 2.08148 -0.00147 0.00000 -0.00458 -0.00443 2.07704 R12 2.07357 0.00033 0.00000 0.00199 0.00199 2.07555 R13 2.50329 0.00256 0.00000 0.00013 0.00013 2.50342 R14 2.05288 0.00831 0.00000 0.05126 0.05126 2.10414 R15 2.07788 -0.00004 0.00000 -0.00483 -0.00483 2.07305 A1 2.06177 0.00612 0.00000 0.00902 0.00896 2.07073 A2 1.95183 0.00639 0.00000 0.00787 0.00781 1.95964 A3 2.26851 -0.01248 0.00000 -0.01603 -0.01608 2.25243 A4 2.09384 0.00352 0.00000 0.00061 -0.00013 2.09371 A5 2.21651 -0.00628 0.00000 -0.01577 -0.01586 2.20065 A6 1.97259 0.00273 0.00000 0.01397 0.01330 1.98588 A7 1.96191 0.00504 0.00000 0.00271 0.00267 1.96458 A8 2.24827 -0.01006 0.00000 -0.00519 -0.00523 2.24304 A9 2.07266 0.00503 0.00000 0.00289 0.00285 2.07551 A10 2.17422 -0.00294 0.00000 0.01826 0.01826 2.19248 A11 2.10894 0.00197 0.00000 -0.00299 -0.00300 2.10594 A12 1.99981 0.00099 0.00000 -0.01538 -0.01539 1.98443 A13 0.70183 0.00057 0.00000 -0.06094 -0.05917 0.64265 A14 1.74275 -0.00043 0.00000 -0.04018 -0.03976 1.70299 A15 2.15279 0.00026 0.00000 0.07657 0.07422 2.22701 A16 2.01092 -0.00083 0.00000 -0.02006 -0.02279 1.98813 A17 2.12892 0.00103 0.00000 0.01345 0.01612 2.14504 A18 2.14334 -0.00020 0.00000 0.00661 0.00667 2.15001 A19 2.15456 -0.00090 0.00000 -0.00491 -0.00492 2.14964 A20 2.13941 -0.00016 0.00000 -0.00462 -0.00462 2.13479 A21 1.98880 0.00109 0.00000 0.00971 0.00970 1.99850 A22 2.43701 -0.00123 0.00000 -0.03612 -0.03716 2.39985 A23 4.83288 -0.00140 0.00000 0.10900 0.10828 4.94116 D1 -0.04395 0.00201 0.00000 0.01508 0.01534 -0.02862 D2 3.07223 0.00073 0.00000 -0.04669 -0.04693 3.02530 D3 -3.13101 0.00096 0.00000 -0.00702 -0.00678 -3.13779 D4 -0.01483 -0.00032 0.00000 -0.06879 -0.06905 -0.08387 D5 -0.74271 -0.00018 0.00000 0.02399 0.02400 -0.71871 D6 2.37030 0.00013 0.00000 0.04151 0.04152 2.41182 D7 2.34707 0.00086 0.00000 0.04507 0.04506 2.39213 D8 -0.82310 0.00117 0.00000 0.06259 0.06258 -0.76052 D9 -0.42713 0.00070 0.00000 0.29152 0.29025 -0.13688 D10 1.41995 -0.00057 0.00000 0.31720 0.31869 1.73864 D11 -2.47357 -0.00058 0.00000 0.34365 0.34331 -2.13026 D12 2.19182 0.00167 0.00000 0.05854 0.05750 2.24932 D13 -2.24429 0.00039 0.00000 0.08422 0.08594 -2.15835 D14 0.14538 0.00039 0.00000 0.11067 0.11056 0.25594 D15 0.00158 0.00052 0.00000 -0.01368 -0.01369 -0.01211 D16 -3.11662 -0.00022 0.00000 -0.00722 -0.00722 -3.12384 D17 3.11304 0.00082 0.00000 0.00479 0.00479 3.11782 D18 -0.00516 0.00008 0.00000 0.01125 0.01125 0.00609 D19 -2.24564 -0.00051 0.00000 -0.03821 -0.03942 -2.28506 D20 0.86303 0.00057 0.00000 -0.03107 -0.03228 0.83075 D21 -3.08643 -0.00160 0.00000 0.01287 0.01322 -3.07320 D22 0.02224 -0.00052 0.00000 0.02001 0.02036 0.04260 D23 0.05646 -0.00122 0.00000 0.00723 0.00809 0.06455 D24 -3.11806 -0.00015 0.00000 0.01437 0.01523 -3.10283 Item Value Threshold Converged? Maximum Force 0.012483 0.000015 NO RMS Force 0.003120 0.000010 NO Maximum Displacement 0.336563 0.000060 NO RMS Displacement 0.105158 0.000040 NO Predicted change in Energy=-8.344092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503693 1.017168 -0.679903 2 1 0 -1.664582 1.576256 -1.624169 3 6 0 -0.367703 0.339680 -0.524758 4 1 0 0.376282 0.320626 -1.336032 5 1 0 -0.038400 -0.165373 0.387520 6 6 0 -2.606307 1.177812 0.249092 7 1 0 -2.986532 2.218701 0.282085 8 6 0 -3.185315 0.257164 1.014258 9 1 0 -2.914196 -0.801516 1.052415 10 1 0 -4.031808 0.520662 1.665896 11 6 0 2.876167 -1.369098 0.353915 12 1 0 2.253964 -0.583151 0.804722 13 1 0 2.617081 -2.384835 0.681777 14 6 0 3.847162 -1.111424 -0.509651 15 1 0 4.438219 -1.907122 -1.016918 16 1 0 4.117382 -0.088697 -0.800251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109100 0.000000 3 C 1.331740 2.102312 0.000000 4 H 2.109498 2.413453 1.100927 0.000000 5 H 2.164458 3.118434 1.093513 1.838147 0.000000 6 C 1.450722 2.134177 2.512500 3.484713 2.901285 7 H 2.137268 2.407092 3.322646 4.186826 3.792942 8 C 2.505123 3.318724 3.211591 4.267653 3.236420 9 H 2.880634 3.792022 3.205376 4.217953 3.019432 10 H 3.484344 4.188384 4.272866 5.336932 4.248787 11 C 5.093743 5.762493 3.770236 3.458397 3.153535 12 H 4.345701 5.090928 3.080954 2.987529 2.367178 13 H 5.514397 6.272182 4.217541 4.051204 3.473353 14 C 5.761209 6.232583 4.457692 3.844564 4.098477 15 H 6.631091 7.053145 5.327966 4.643708 5.004623 16 H 5.730087 6.073056 4.513910 3.801372 4.322870 6 7 8 9 10 6 C 0.000000 7 H 1.108652 0.000000 8 C 1.329783 2.103145 0.000000 9 H 2.158208 3.117748 1.093510 0.000000 10 H 2.114529 2.427112 1.100278 1.836728 0.000000 11 C 6.046094 6.873768 6.310494 5.859894 7.280975 12 H 5.199226 5.965427 5.507794 5.178698 6.439794 13 H 6.337464 7.263111 6.384239 5.765354 7.322440 14 C 6.889379 7.643032 7.324688 6.946370 8.335158 15 H 7.793904 8.592831 8.180958 7.717675 9.210482 16 H 6.921933 7.547259 7.532692 7.306406 8.535953 11 12 13 14 15 11 C 0.000000 12 H 1.099125 0.000000 13 H 1.098335 1.842019 0.000000 14 C 1.324754 2.131884 2.134051 0.000000 15 H 2.146779 3.137235 2.535806 1.113465 0.000000 16 H 2.124180 2.508536 3.117621 1.097013 1.859180 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 -1.605296 -0.950359 0.131076 2 1 0 -1.848387 -2.003117 0.381497 3 6 0 -0.333060 -0.559833 0.180421 4 1 0 0.448426 -1.270117 0.491577 5 1 0 0.055319 0.411617 -0.137726 6 6 0 -2.780616 -0.190256 -0.250320 7 1 0 -3.467923 -0.767626 -0.900983 8 6 0 -3.108818 1.052957 0.088835 9 1 0 -2.525466 1.710802 0.738992 10 1 0 -4.049409 1.501250 -0.264628 11 6 0 3.190895 0.747054 -0.117024 12 1 0 2.317260 0.682739 -0.780878 13 1 0 3.233670 1.671713 0.474175 14 6 0 4.105424 -0.208006 -0.036586 15 1 0 4.957632 -0.176577 0.679346 16 1 0 4.067706 -1.110031 -0.659776 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8725651 0.7580776 0.7085685 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 121.8289719112 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000783 0.000195 0.001790 Ang= -0.23 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) = 0.777055687806E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0037 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 -0.003817430 -0.001023873 -0.001643134 2 1 -0.000624123 -0.001552375 -0.000812420 3 6 0.002288353 0.005211487 -0.000293225 4 1 0.000274833 -0.001123198 0.000432996 5 1 -0.004282930 -0.003090547 0.001997460 6 6 0.005499696 0.004400399 0.000786151 7 1 -0.000278110 -0.000060314 -0.000167300 8 6 -0.002887734 -0.001362289 0.001255093 9 1 0.003636579 -0.001202823 -0.001681550 10 1 0.000136999 -0.000131293 0.000175408 11 6 -0.001038357 -0.001352619 0.001266677 12 1 0.001183923 0.000657352 0.000638341 13 1 -0.000102823 -0.000474386 -0.001349179 14 6 0.004020923 -0.006242632 -0.005972911 15 1 -0.004369059 0.006908477 0.006498247 16 1 0.000359261 0.000438633 -0.001130654 ------------------------------------------------------------------- Cartesian Forces: Max 0.006908477 RMS 0.002804800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010550046 RMS 0.002929063 Search for a saddle point. Step number 26 out of a maximum of 72 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 --- -1.20824 -0.00035 0.00882 0.01940 0.03003 Eigenvalues --- 0.03735 0.04183 0.05268 0.05975 0.08193 Eigenvalues --- 0.08468 0.08832 0.09728 0.10203 0.10422 Eigenvalues --- 0.10861 0.11594 0.11793 0.14506 0.16030 Eigenvalues --- 0.17018 0.21661 0.22389 0.25101 0.29143 Eigenvalues --- 0.32193 0.34986 0.36396 0.37908 0.38491 Eigenvalues --- 0.40180 0.46951 0.56416 0.57919 0.59770 Eigenvalues --- 0.71020 0.79388 0.87446 1.09056 1.29247 Eigenvalues --- 1.61937 26.31829 Eigenvectors required to have negative eigenvalues: D4 D2 D6 D17 D8 1 -0.37090 -0.35345 -0.34938 -0.34214 -0.33273 D5 A22 D15 D7 D3 1 -0.22726 0.22694 -0.21329 -0.21061 -0.19466 RFO step: Lambda0=7.227312542D-06 Lambda=-1.37622344D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.09445648 RMS(Int)= 0.01958729 Iteration 2 RMS(Cart)= 0.01627897 RMS(Int)= 0.00060683 Iteration 3 RMS(Cart)= 0.00006671 RMS(Int)= 0.00060521 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00060521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09590 0.00000 0.00000 -0.00200 -0.00200 2.09389 R2 2.51662 -0.00165 0.00000 0.00024 0.00024 2.51687 R3 2.74147 -0.00422 0.00000 0.00078 0.00078 2.74224 R4 2.08045 -0.00011 0.00000 0.00023 0.00023 2.08068 R5 2.06644 0.00129 0.00000 -0.00232 -0.00219 2.06425 R6 5.95932 0.00010 0.00000 0.24817 0.24812 6.20743 R7 2.09505 0.00003 0.00000 -0.00058 -0.00058 2.09447 R8 2.51292 0.00134 0.00000 0.00430 0.00430 2.51722 R9 2.06643 0.00201 0.00000 -0.00267 -0.00267 2.06377 R10 2.07922 -0.00003 0.00000 -0.00037 -0.00037 2.07886 R11 2.07704 0.00049 0.00000 -0.00009 -0.00007 2.07698 R12 2.07555 0.00006 0.00000 0.00197 0.00197 2.07753 R13 2.50342 0.00062 0.00000 -0.00349 -0.00349 2.49994 R14 2.10414 -0.01022 0.00000 -0.05319 -0.05319 2.05095 R15 2.07305 0.00080 0.00000 0.01102 0.01102 2.08407 A1 2.07073 0.00509 0.00000 0.01038 0.01038 2.08110 A2 1.95964 0.00547 0.00000 0.01028 0.01028 1.96993 A3 2.25243 -0.01055 0.00000 -0.02068 -0.02068 2.23175 A4 2.09371 0.00282 0.00000 0.00116 0.00106 2.09477 A5 2.20065 -0.00371 0.00000 -0.00679 -0.00696 2.19369 A6 1.98588 0.00096 0.00000 0.00352 0.00341 1.98930 A7 1.96458 0.00480 0.00000 0.00264 0.00260 1.96718 A8 2.24304 -0.00941 0.00000 -0.00363 -0.00367 2.23937 A9 2.07551 0.00461 0.00000 0.00114 0.00111 2.07662 A10 2.19248 -0.00501 0.00000 -0.00497 -0.00500 2.18747 A11 2.10594 0.00269 0.00000 0.00155 0.00152 2.10746 A12 1.98443 0.00233 0.00000 0.00308 0.00305 1.98747 A13 0.64265 0.00111 0.00000 -0.05360 -0.05237 0.59028 A14 1.70299 0.00025 0.00000 -0.03449 -0.03380 1.66919 A15 2.22701 -0.00023 0.00000 0.06432 0.06238 2.28940 A16 1.98813 0.00048 0.00000 -0.02145 -0.02369 1.96443 A17 2.14504 0.00000 0.00000 0.02044 0.02255 2.16759 A18 2.15001 -0.00048 0.00000 0.00097 0.00105 2.15106 A19 2.14964 -0.00138 0.00000 0.00263 0.00262 2.15226 A20 2.13479 0.00151 0.00000 0.00022 0.00022 2.13501 A21 1.99850 -0.00011 0.00000 -0.00278 -0.00278 1.99572 A22 2.39985 -0.00265 0.00000 -0.03715 -0.03743 2.36242 A23 4.94116 -0.00140 0.00000 0.10676 0.10636 5.04752 D1 -0.02862 0.00124 0.00000 0.02403 0.02400 -0.00462 D2 3.02530 0.00228 0.00000 -0.00717 -0.00715 3.01815 D3 -3.13779 0.00047 0.00000 0.02445 0.02442 -3.11337 D4 -0.08387 0.00151 0.00000 -0.00675 -0.00673 -0.09060 D5 -0.71871 0.00020 0.00000 -0.00189 -0.00189 -0.72060 D6 2.41182 0.00007 0.00000 0.01406 0.01406 2.42588 D7 2.39213 0.00094 0.00000 -0.00224 -0.00224 2.38989 D8 -0.76052 0.00081 0.00000 0.01370 0.01370 -0.74681 D9 -0.13688 0.00026 0.00000 0.25777 0.25674 0.11986 D10 1.73864 -0.00016 0.00000 0.28951 0.29073 2.02937 D11 -2.13026 -0.00072 0.00000 0.30152 0.30134 -1.82892 D12 2.24932 0.00144 0.00000 0.06955 0.06850 2.31782 D13 -2.15835 0.00103 0.00000 0.10130 0.10249 -2.05585 D14 0.25594 0.00047 0.00000 0.11330 0.11311 0.36904 D15 -0.01211 0.00082 0.00000 -0.03431 -0.03430 -0.04641 D16 -3.12384 -0.00007 0.00000 -0.01917 -0.01917 3.14018 D17 3.11782 0.00068 0.00000 -0.01748 -0.01748 3.10034 D18 0.00609 -0.00021 0.00000 -0.00234 -0.00235 0.00374 D19 -2.28506 -0.00053 0.00000 -0.05188 -0.05267 -2.33772 D20 0.83075 0.00034 0.00000 -0.04845 -0.04924 0.78152 D21 -3.07320 -0.00191 0.00000 -0.00226 -0.00208 -3.07528 D22 0.04260 -0.00104 0.00000 0.00117 0.00135 0.04396 D23 0.06455 -0.00121 0.00000 -0.01466 -0.01405 0.05049 D24 -3.10283 -0.00034 0.00000 -0.01123 -0.01062 -3.11345 Item Value Threshold Converged? Maximum Force 0.010550 0.000015 NO RMS Force 0.002929 0.000010 NO Maximum Displacement 0.296132 0.000060 NO RMS Displacement 0.105459 0.000040 NO Predicted change in Energy=-8.564512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573361 1.011607 -0.713504 2 1 0 -1.750094 1.547038 -1.667356 3 6 0 -0.445144 0.322014 -0.553930 4 1 0 0.297328 0.284840 -1.366124 5 1 0 -0.113322 -0.151437 0.372878 6 6 0 -2.644850 1.201240 0.246568 7 1 0 -3.016615 2.245060 0.272279 8 6 0 -3.194048 0.300294 1.059622 9 1 0 -2.934632 -0.759965 1.094732 10 1 0 -4.006744 0.582751 1.745134 11 6 0 2.919890 -1.409940 0.295932 12 1 0 2.252806 -0.662013 0.747152 13 1 0 2.615030 -2.440696 0.526666 14 6 0 3.966501 -1.114545 -0.457353 15 1 0 4.580889 -1.864771 -0.944799 16 1 0 4.274088 -0.074625 -0.657898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108041 0.000000 3 C 1.331869 2.107913 0.000000 4 H 2.110351 2.424010 1.101048 0.000000 5 H 2.159772 3.118717 1.092353 1.839320 0.000000 6 C 1.451133 2.140858 2.500508 3.478071 2.873034 7 H 2.139196 2.419400 3.315598 4.184382 3.765957 8 C 2.505308 3.328030 3.187552 4.251375 3.188503 9 H 2.874238 3.788738 3.175896 4.194401 2.975092 10 H 3.485710 4.203262 4.247196 5.319184 4.192953 11 C 5.203091 5.865745 3.878838 3.537306 3.284833 12 H 4.424260 5.170393 3.152786 3.030900 2.449353 13 H 5.567678 6.306351 4.262033 4.047584 3.564865 14 C 5.939378 6.420871 4.640651 4.030753 4.273384 15 H 6.797194 7.227993 5.495073 4.811157 5.167921 16 H 5.947744 6.319776 4.737013 4.055295 4.507523 6 7 8 9 10 6 C 0.000000 7 H 1.108346 0.000000 8 C 1.332058 2.105590 0.000000 9 H 2.156312 3.116622 1.092098 0.000000 10 H 2.117306 2.431652 1.100084 1.837208 0.000000 11 C 6.147115 6.971490 6.394400 5.944408 7.351821 12 H 5.263965 6.036835 5.540026 5.199992 6.459673 13 H 6.403787 7.330515 6.445343 5.826346 7.380636 14 C 7.040477 7.783522 7.454961 7.082396 8.444193 15 H 7.939212 8.723191 8.315940 7.865326 9.325961 16 H 7.093489 7.707174 7.672255 7.450306 8.647479 11 12 13 14 15 11 C 0.000000 12 H 1.099089 0.000000 13 H 1.099380 1.828533 0.000000 14 C 1.322910 2.142981 2.133880 0.000000 15 H 2.122546 3.119182 2.522202 1.085318 0.000000 16 H 2.127606 2.530765 3.123133 1.102843 1.838766 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 -1.666549 -0.959719 0.154157 2 1 0 -1.919757 -2.007182 0.411961 3 6 0 -0.397152 -0.562087 0.220463 4 1 0 0.386244 -1.269911 0.532845 5 1 0 -0.014344 0.405686 -0.111363 6 6 0 -2.821534 -0.186707 -0.263274 7 1 0 -3.502199 -0.758062 -0.925602 8 6 0 -3.128460 1.071972 0.046406 9 1 0 -2.554118 1.715671 0.716079 10 1 0 -4.044241 1.539978 -0.344110 11 6 0 3.255269 0.715469 -0.049817 12 1 0 2.351519 0.696089 -0.675001 13 1 0 3.269914 1.568232 0.643881 14 6 0 4.217167 -0.191052 -0.105170 15 1 0 5.074893 -0.191452 0.559826 16 1 0 4.199649 -1.026309 -0.825101 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8360070 0.7284856 0.6833804 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 121.3523065660 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004099 0.000582 0.001753 Ang= -0.52 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) = 0.774507886736E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0037 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 -0.004729439 -0.002031138 -0.000250977 2 1 -0.000575975 -0.001527842 -0.000632860 3 6 0.004024878 0.007467739 -0.001516867 4 1 -0.000199628 -0.002052002 0.000264740 5 1 -0.003904637 -0.004039482 0.002486921 6 6 0.004014583 0.003160934 0.002432908 7 1 -0.000290354 -0.000106988 -0.000171904 8 6 -0.002521368 0.001333531 -0.001534850 9 1 0.004074844 -0.002108589 -0.001089718 10 1 0.000189608 -0.000076196 0.000082173 11 6 -0.005820490 -0.003264449 0.003255152 12 1 0.002402394 0.002152762 0.000002533 13 1 0.001106334 -0.000806835 -0.001577330 14 6 -0.002642795 0.010493219 0.000390876 15 1 0.005816823 -0.006575039 -0.002193406 16 1 -0.000944777 -0.002019625 0.000052608 ------------------------------------------------------------------- Cartesian Forces: Max 0.010493219 RMS 0.003178332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009049599 RMS 0.002663718 Search for a saddle point. Step number 27 out of a maximum of 72 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 --- -1.19498 -0.00106 0.00740 0.01820 0.02556 Eigenvalues --- 0.03744 0.04187 0.05234 0.06090 0.08129 Eigenvalues --- 0.08462 0.08810 0.09703 0.10163 0.10430 Eigenvalues --- 0.10830 0.11586 0.11806 0.14401 0.15800 Eigenvalues --- 0.17018 0.20627 0.22041 0.23976 0.29343 Eigenvalues --- 0.32154 0.34944 0.36352 0.37815 0.38416 Eigenvalues --- 0.40129 0.46583 0.55919 0.57788 0.59737 Eigenvalues --- 0.68604 0.79463 0.87794 1.09037 1.29308 Eigenvalues --- 1.61923 25.48091 Eigenvectors required to have negative eigenvalues: D4 D2 D6 D17 D8 1 0.36951 0.35219 0.34983 0.34348 0.33331 D5 D15 D7 A22 D3 1 0.22753 0.21451 0.21101 -0.20474 0.19761 RFO step: Lambda0=1.701239449D-05 Lambda=-1.67067246D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.01245133 RMS(Int)= 0.07433671 Iteration 2 RMS(Cart)= 0.01096988 RMS(Int)= 0.06704781 Iteration 3 RMS(Cart)= 0.00938380 RMS(Int)= 0.06026596 Iteration 4 RMS(Cart)= 0.00810985 RMS(Int)= 0.05388198 Iteration 5 RMS(Cart)= 0.00707371 RMS(Int)= 0.04781032 Iteration 6 RMS(Cart)= 0.00560193 RMS(Int)= 0.04297615 Iteration 7 RMS(Cart)= 0.00441107 RMS(Int)= 0.03925901 Iteration 8 RMS(Cart)= 0.00359256 RMS(Int)= 0.03628651 Iteration 9 RMS(Cart)= 0.00300036 RMS(Int)= 0.03384005 Iteration 10 RMS(Cart)= 0.00255514 RMS(Int)= 0.03178150 Iteration 11 RMS(Cart)= 0.00221028 RMS(Int)= 0.03001871 Iteration 12 RMS(Cart)= 0.00193674 RMS(Int)= 0.02848742 Iteration 13 RMS(Cart)= 0.00171543 RMS(Int)= 0.02714131 Iteration 14 RMS(Cart)= 0.00153336 RMS(Int)= 0.02594605 Iteration 15 RMS(Cart)= 0.00138142 RMS(Int)= 0.02487562 Iteration 16 RMS(Cart)= 0.00125307 RMS(Int)= 0.02390985 Iteration 17 RMS(Cart)= 0.00114349 RMS(Int)= 0.02303280 Iteration 18 RMS(Cart)= 0.00104894 RMS(Int)= 0.02223188 Iteration 19 RMS(Cart)= 0.00096674 RMS(Int)= 0.02149680 Iteration 20 RMS(Cart)= 0.00089470 RMS(Int)= 0.02081913 Iteration 21 RMS(Cart)= 0.00083118 RMS(Int)= 0.02019185 Iteration 22 RMS(Cart)= 0.00077478 RMS(Int)= 0.01960914 Iteration 23 RMS(Cart)= 0.00072445 RMS(Int)= 0.01906602 Iteration 24 RMS(Cart)= 0.00067928 RMS(Int)= 0.01855836 Iteration 25 RMS(Cart)= 0.00063858 RMS(Int)= 0.01808251 Iteration 26 RMS(Cart)= 0.00060173 RMS(Int)= 0.01763538 Iteration 27 RMS(Cart)= 0.00056825 RMS(Int)= 0.01721429 Iteration 28 RMS(Cart)= 0.00053771 RMS(Int)= 0.01681687 Iteration 29 RMS(Cart)= 0.00050976 RMS(Int)= 0.01644107 Iteration 30 RMS(Cart)= 0.00048410 RMS(Int)= 0.01608508 Iteration 31 RMS(Cart)= 0.00046048 RMS(Int)= 0.01574726 Iteration 32 RMS(Cart)= 0.00043868 RMS(Int)= 0.01542620 Iteration 33 RMS(Cart)= 0.00041849 RMS(Int)= 0.01512062 Iteration 34 RMS(Cart)= 0.00039977 RMS(Int)= 0.01482937 Iteration 35 RMS(Cart)= 0.00038237 RMS(Int)= 0.01455142 Iteration 36 RMS(Cart)= 0.00036615 RMS(Int)= 0.01428584 Iteration 37 RMS(Cart)= 0.00035101 RMS(Int)= 0.01403179 Iteration 38 RMS(Cart)= 0.00033685 RMS(Int)= 0.01378851 Iteration 39 RMS(Cart)= 0.00032359 RMS(Int)= 0.01355530 Iteration 40 RMS(Cart)= 0.00031114 RMS(Int)= 0.01333153 Iteration 41 RMS(Cart)= 0.00029943 RMS(Int)= 0.01311662 Iteration 42 RMS(Cart)= 0.00028842 RMS(Int)= 0.01291003 Iteration 43 RMS(Cart)= 0.00027804 RMS(Int)= 0.01271130 Iteration 44 RMS(Cart)= 0.00026823 RMS(Int)= 0.01251995 Iteration 45 RMS(Cart)= 0.00025897 RMS(Int)= 0.01233559 Iteration 46 RMS(Cart)= 0.00025020 RMS(Int)= 0.01215782 Iteration 47 RMS(Cart)= 0.00024190 RMS(Int)= 0.01198629 Iteration 48 RMS(Cart)= 0.00023402 RMS(Int)= 0.01182068 Iteration 49 RMS(Cart)= 0.00022654 RMS(Int)= 0.01166069 Iteration 50 RMS(Cart)= 0.00021943 RMS(Int)= 0.01150602 Iteration 51 RMS(Cart)= 0.00021266 RMS(Int)= 0.01135641 Iteration 52 RMS(Cart)= 0.00020622 RMS(Int)= 0.01121162 Iteration 53 RMS(Cart)= 0.00020008 RMS(Int)= 0.01107142 Iteration 54 RMS(Cart)= 0.00019422 RMS(Int)= 0.01093559 Iteration 55 RMS(Cart)= 0.00018863 RMS(Int)= 0.01080394 Iteration 56 RMS(Cart)= 0.00018328 RMS(Int)= 0.01067626 Iteration 57 RMS(Cart)= 0.00017817 RMS(Int)= 0.01055239 Iteration 58 RMS(Cart)= 0.00017328 RMS(Int)= 0.01043216 Iteration 59 RMS(Cart)= 0.00016859 RMS(Int)= 0.01031541 Iteration 60 RMS(Cart)= 0.00016410 RMS(Int)= 0.01020200 Iteration 61 RMS(Cart)= 0.00015980 RMS(Int)= 0.01009178 Iteration 62 RMS(Cart)= 0.00015566 RMS(Int)= 0.00998462 Iteration 63 RMS(Cart)= 0.00015169 RMS(Int)= 0.00988040 Iteration 64 RMS(Cart)= 0.00014788 RMS(Int)= 0.00977900 Iteration 65 RMS(Cart)= 0.00014421 RMS(Int)= 0.00968031 Iteration 66 RMS(Cart)= 0.00014069 RMS(Int)= 0.00958423 Iteration 67 RMS(Cart)= 0.00013729 RMS(Int)= 0.00949066 Iteration 68 RMS(Cart)= 0.00013402 RMS(Int)= 0.00939949 Iteration 69 RMS(Cart)= 0.00013087 RMS(Int)= 0.00931065 Iteration 70 RMS(Cart)= 0.00012783 RMS(Int)= 0.00922405 Iteration 71 RMS(Cart)= 0.00012491 RMS(Int)= 0.00913960 Iteration 72 RMS(Cart)= 0.00012208 RMS(Int)= 0.00905722 Iteration 73 RMS(Cart)= 0.00011935 RMS(Int)= 0.00897686 Iteration 74 RMS(Cart)= 0.00011671 RMS(Int)= 0.00889842 Iteration 75 RMS(Cart)= 0.00011417 RMS(Int)= 0.00882186 Iteration 76 RMS(Cart)= 0.00011170 RMS(Int)= 0.00874710 Iteration 77 RMS(Cart)= 0.00010932 RMS(Int)= 0.00867408 Iteration 78 RMS(Cart)= 0.00010702 RMS(Int)= 0.00860275 Iteration 79 RMS(Cart)= 0.00010479 RMS(Int)= 0.00853305 Iteration 80 RMS(Cart)= 0.00010263 RMS(Int)= 0.00846492 Iteration 81 RMS(Cart)= 0.00010054 RMS(Int)= 0.00839833 Iteration 82 RMS(Cart)= 0.00009851 RMS(Int)= 0.00833321 Iteration 83 RMS(Cart)= 0.00009655 RMS(Int)= 0.00826952 Iteration 84 RMS(Cart)= 0.00009464 RMS(Int)= 0.00820722 Iteration 85 RMS(Cart)= 0.00009280 RMS(Int)= 0.00814626 Iteration 86 RMS(Cart)= 0.00009100 RMS(Int)= 0.00808661 Iteration 87 RMS(Cart)= 0.00008926 RMS(Int)= 0.00802822 Iteration 88 RMS(Cart)= 0.00008757 RMS(Int)= 0.00797106 Iteration 89 RMS(Cart)= 0.00008593 RMS(Int)= 0.00791509 Iteration 90 RMS(Cart)= 0.00008434 RMS(Int)= 0.00786027 Iteration 91 RMS(Cart)= 0.00008279 RMS(Int)= 0.00780657 Iteration 92 RMS(Cart)= 0.00008128 RMS(Int)= 0.00775397 Iteration 93 RMS(Cart)= 0.00007982 RMS(Int)= 0.00770242 Iteration 94 RMS(Cart)= 0.00007839 RMS(Int)= 0.00765190 Iteration 95 RMS(Cart)= 0.00007701 RMS(Int)= 0.00760238 Iteration 96 RMS(Cart)= 0.00007566 RMS(Int)= 0.00755383 Iteration 97 RMS(Cart)= 0.00007435 RMS(Int)= 0.00750623 Iteration 98 RMS(Cart)= 0.00007307 RMS(Int)= 0.00745955 Iteration 99 RMS(Cart)= 0.00007182 RMS(Int)= 0.00741377 Iteration100 RMS(Cart)= 0.00007061 RMS(Int)= 0.00736886 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01628639 RMS(Int)= 0.06266356 Iteration 2 RMS(Cart)= 0.01378819 RMS(Int)= 0.05199325 Iteration 3 RMS(Cart)= 0.01158916 RMS(Int)= 0.04178433 Iteration 4 RMS(Cart)= 0.00867867 RMS(Int)= 0.03447468 Iteration 5 RMS(Cart)= 0.00743462 RMS(Int)= 0.02840704 Iteration 6 RMS(Cart)= 0.00678727 RMS(Int)= 0.02300638 Iteration 7 RMS(Cart)= 0.00648931 RMS(Int)= 0.01796349 Iteration 8 RMS(Cart)= 0.00637548 RMS(Int)= 0.01315144 Iteration 9 RMS(Cart)= 0.00629296 RMS(Int)= 0.00865110 Iteration 10 RMS(Cart)= 0.00604077 RMS(Int)= 0.00495500 Iteration 11 RMS(Cart)= 0.00523074 RMS(Int)= 0.00324984 Iteration 12 RMS(Cart)= 0.00256466 RMS(Int)= 0.00310218 Iteration 13 RMS(Cart)= 0.00003542 RMS(Int)= 0.00310213 Iteration 14 RMS(Cart)= 0.00000211 RMS(Int)= 0.00310213 Iteration 15 RMS(Cart)= 0.00000003 RMS(Int)= 0.00310213 ITry= 2 IFail=0 DXMaxC= 2.70D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09389 -0.00010 0.00000 -0.00348 -0.00313 2.09076 R2 2.51687 -0.00070 0.00000 0.00075 0.00067 2.51754 R3 2.74224 -0.00394 0.00000 0.00286 0.00258 2.74482 R4 2.08068 -0.00026 0.00000 0.00053 0.00047 2.08115 R5 2.06425 0.00212 0.00000 -0.00405 -0.00108 2.06316 R6 6.20743 -0.00012 0.00000 0.22482 0.20259 6.41003 R7 2.09447 -0.00001 0.00000 -0.00157 -0.00141 2.09306 R8 2.51722 -0.00169 0.00000 -0.00074 -0.00066 2.51656 R9 2.06377 0.00298 0.00000 0.00112 0.00101 2.06478 R10 2.07886 -0.00011 0.00000 0.00127 0.00114 2.08000 R11 2.07698 0.00065 0.00000 -0.00504 -0.00787 2.06910 R12 2.07753 0.00012 0.00000 0.00394 0.00355 2.08107 R13 2.49994 0.00318 0.00000 -0.00190 -0.00171 2.49822 R14 2.05095 0.00882 0.00000 0.05448 0.04904 2.09999 R15 2.08407 -0.00218 0.00000 -0.01404 -0.01264 2.07143 A1 2.08110 0.00374 0.00000 0.01360 0.01215 2.09325 A2 1.96993 0.00416 0.00000 0.01324 0.01182 1.98175 A3 2.23175 -0.00788 0.00000 -0.02608 -0.02357 2.20818 A4 2.09477 0.00251 0.00000 0.00222 0.00784 2.10261 A5 2.19369 -0.00256 0.00000 -0.00049 -0.01333 2.18035 A6 1.98930 0.00031 0.00000 0.00464 0.00995 1.99925 A7 1.96718 0.00463 0.00000 0.00820 0.00738 1.97457 A8 2.23937 -0.00905 0.00000 -0.01357 -0.01222 2.22715 A9 2.07662 0.00442 0.00000 0.00535 0.00482 2.08144 A10 2.18747 -0.00450 0.00000 0.01002 0.00902 2.19649 A11 2.10746 0.00237 0.00000 -0.00896 -0.00807 2.09939 A12 1.98747 0.00218 0.00000 -0.00130 -0.00117 1.98630 A13 0.59028 0.00173 0.00000 0.00027 -0.00317 0.58711 A14 1.66919 0.00102 0.00000 -0.03678 -0.03254 1.63665 A15 2.28940 -0.00093 0.00000 0.04096 0.03741 2.32681 A16 1.96443 0.00182 0.00000 -0.01770 -0.01703 1.94740 A17 2.16759 -0.00139 0.00000 0.00972 0.01024 2.17784 A18 2.15106 -0.00042 0.00000 0.00817 0.00688 2.15794 A19 2.15226 -0.00070 0.00000 -0.00406 -0.00365 2.14861 A20 2.13501 0.00028 0.00000 -0.00290 -0.00261 2.13239 A21 1.99572 0.00044 0.00000 0.00696 0.00626 2.00198 A22 2.36242 -0.00346 0.00000 -0.12020 -0.09243 2.26999 A23 5.04752 -0.00107 0.00000 0.11557 0.10525 5.15277 D1 -0.00462 0.00018 0.00000 -0.05118 -0.04908 -0.05369 D2 3.01815 0.00310 0.00000 0.01855 0.01974 3.03789 D3 -3.11337 -0.00068 0.00000 -0.08254 -0.07733 3.09249 D4 -0.09060 0.00223 0.00000 -0.01281 -0.00851 -0.09911 D5 -0.72060 0.00033 0.00000 0.01878 0.01692 -0.70369 D6 2.42588 -0.00011 0.00000 0.02199 0.01980 2.44569 D7 2.38989 0.00116 0.00000 0.04854 0.04368 2.43356 D8 -0.74681 0.00072 0.00000 0.05175 0.04656 -0.70025 D9 0.11986 -0.00035 0.00000 0.30596 0.27346 0.39331 D10 2.02937 0.00017 0.00000 0.33145 0.29949 2.32885 D11 -1.82892 -0.00045 0.00000 0.32502 0.29343 -1.53549 D12 2.31782 0.00072 0.00000 0.01793 0.01207 2.32989 D13 -2.05585 0.00124 0.00000 0.04342 0.03810 -2.01776 D14 0.36904 0.00062 0.00000 0.03698 0.03204 0.40109 D15 -0.04641 0.00162 0.00000 -0.00440 -0.00396 -0.05037 D16 3.14018 0.00012 0.00000 0.00255 0.00229 -3.14072 D17 3.10034 0.00116 0.00000 -0.00102 -0.00092 3.09942 D18 0.00374 -0.00034 0.00000 0.00593 0.00533 0.00908 D19 -2.33772 -0.00053 0.00000 -0.00207 -0.00396 -2.34168 D20 0.78152 0.00029 0.00000 -0.00219 -0.00407 0.77745 D21 -3.07528 -0.00201 0.00000 -0.00975 -0.00663 -3.08191 D22 0.04396 -0.00119 0.00000 -0.00988 -0.00674 0.03722 D23 0.05049 -0.00077 0.00000 0.00656 0.00585 0.05634 D24 -3.11345 0.00005 0.00000 0.00644 0.00574 -3.10771 Item Value Threshold Converged? Maximum Force 0.009050 0.000015 NO RMS Force 0.002664 0.000010 NO Maximum Displacement 0.269815 0.000060 NO RMS Displacement 0.095567 0.000040 NO Predicted change in Energy= 9.085637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583630 1.042271 -0.710801 2 1 0 -1.753945 1.520137 -1.694022 3 6 0 -0.436427 0.409614 -0.468940 4 1 0 0.325894 0.314283 -1.258014 5 1 0 -0.144766 -0.008657 0.496443 6 6 0 -2.697280 1.194724 0.209138 7 1 0 -3.157093 2.201711 0.172707 8 6 0 -3.184505 0.286887 1.052871 9 1 0 -2.839904 -0.745304 1.151254 10 1 0 -4.040123 0.533224 1.699981 11 6 0 2.932560 -1.415990 0.261034 12 1 0 2.310857 -0.660522 0.752568 13 1 0 2.561463 -2.434541 0.454959 14 6 0 3.996174 -1.152477 -0.478546 15 1 0 4.575520 -1.937774 -1.010128 16 1 0 4.362927 -0.130735 -0.630507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106384 0.000000 3 C 1.332226 2.114223 0.000000 4 H 2.115582 2.443341 1.101299 0.000000 5 H 2.152259 3.118462 1.091779 1.844974 0.000000 6 C 1.452497 2.148905 2.487498 3.473801 2.836548 7 H 2.144918 2.432703 3.320443 4.211952 3.750286 8 C 2.498789 3.333591 3.143708 4.202837 3.104348 9 H 2.870697 3.795672 3.120187 4.116986 2.869703 10 H 3.479276 4.209496 4.207864 5.278236 4.112900 11 C 5.232923 5.865698 3.900739 3.477939 3.392040 12 H 4.495329 5.221465 3.191370 2.988773 2.553549 13 H 5.534348 6.235410 4.234401 3.935490 3.634599 14 C 6.000422 6.456324 4.699806 4.028636 4.405259 15 H 6.848751 7.244791 5.560822 4.815863 5.317175 16 H 6.061677 6.424373 4.832379 4.109677 4.648033 6 7 8 9 10 6 C 0.000000 7 H 1.107599 0.000000 8 C 1.331706 2.107602 0.000000 9 H 2.161396 3.121387 1.092634 0.000000 10 H 2.112681 2.428200 1.100688 1.837460 0.000000 11 C 6.205935 7.083744 6.398850 5.879086 7.381620 12 H 5.368305 6.198959 5.584512 5.166864 6.531276 13 H 6.394245 7.367250 6.385908 5.702027 7.344293 14 C 7.126331 7.927416 7.481922 7.039460 8.495271 15 H 8.012040 8.850296 8.332051 7.815502 9.363751 16 H 7.232453 7.914301 7.744153 7.445344 8.745471 11 12 13 14 15 11 C 0.000000 12 H 1.094921 0.000000 13 H 1.101257 1.816183 0.000000 14 C 1.322003 2.144284 2.138578 0.000000 15 H 2.141828 3.141205 2.539623 1.111267 0.000000 16 H 2.119593 2.530723 3.119460 1.096155 1.858681 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 -1.685018 -0.965711 0.157605 2 1 0 -1.912233 -1.995302 0.492870 3 6 0 -0.422098 -0.543695 0.115678 4 1 0 0.396168 -1.195211 0.460390 5 1 0 -0.097449 0.417962 -0.286566 6 6 0 -2.864575 -0.200688 -0.207270 7 1 0 -3.613442 -0.795565 -0.765924 8 6 0 -3.111323 1.083034 0.046929 9 1 0 -2.468717 1.757264 0.618174 10 1 0 -4.053181 1.544075 -0.287523 11 6 0 3.274843 0.690492 -0.043016 12 1 0 2.406935 0.680602 -0.710467 13 1 0 3.228517 1.529176 0.669186 14 6 0 4.260512 -0.189934 -0.074563 15 1 0 5.101226 -0.186154 0.652141 16 1 0 4.298125 -0.997835 -0.814453 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0544620 0.7190130 0.6745234 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 121.2423847578 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002788 -0.000107 0.000960 Ang= 0.34 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) = 0.770673398623E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0037 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 -0.005133231 -0.003567985 0.001096266 2 1 -0.000325527 -0.001133825 -0.000516895 3 6 0.002494850 0.003662420 -0.004418057 4 1 0.000501141 0.000368491 0.001689530 5 1 -0.002382589 -0.003399065 0.002887444 6 6 0.005168076 0.004675986 0.000979340 7 1 -0.000415231 -0.000177533 -0.000211022 8 6 -0.004660191 0.001089698 -0.000560774 9 1 0.004560788 -0.001038686 -0.001229750 10 1 0.000330043 -0.000483675 0.000372273 11 6 -0.005680974 -0.007327667 0.003688308 12 1 0.001351799 0.005023267 0.000665852 13 1 0.002057148 -0.000462534 -0.002721248 14 6 0.004901053 -0.004063358 -0.006267151 15 1 -0.003789958 0.005695083 0.005815211 16 1 0.001022802 0.001139383 -0.001269328 ------------------------------------------------------------------- Cartesian Forces: Max 0.007327667 RMS 0.003259877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008782134 RMS 0.002457197 Search for a saddle point. Step number 28 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.18500 -0.00119 0.00339 0.01471 0.02252 Eigenvalues --- 0.03749 0.04192 0.05240 0.06183 0.08058 Eigenvalues --- 0.08456 0.08811 0.09689 0.10144 0.10403 Eigenvalues --- 0.10804 0.11580 0.11776 0.14109 0.14939 Eigenvalues --- 0.17018 0.18523 0.22102 0.23676 0.29482 Eigenvalues --- 0.32157 0.34895 0.36331 0.37726 0.38351 Eigenvalues --- 0.40092 0.46053 0.55390 0.57717 0.59651 Eigenvalues --- 0.66858 0.79482 0.88079 1.08996 1.29160 Eigenvalues --- 1.61917 24.43149 Eigenvectors required to have negative eigenvalues: D4 D6 D17 D2 D8 1 0.35314 0.35065 0.34465 0.33671 0.33510 D5 D15 D7 D3 D1 1 0.22820 0.21559 0.21264 0.21264 0.19621 RFO step: Lambda0=1.131415919D-05 Lambda=-2.05560865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 New curvilinear step failed, DQL= 5.39D+00 SP=-7.31D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-2.89D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-2.92D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-3.15D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-3.42D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-3.47D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.51D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00300141 RMS(Int)= 0.02065555 New curvilinear step failed, DQL= 5.43D+00 SP=-3.53D-01. ITry= 8 IFail=1 DXMaxC= 8.54D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00200094 RMS(Int)= 0.01401634 Iteration 2 RMS(Cart)= 0.00031167 RMS(Int)= 0.01376733 Iteration 3 RMS(Cart)= 0.00030081 RMS(Int)= 0.01352716 Iteration 4 RMS(Cart)= 0.00029051 RMS(Int)= 0.01329535 Iteration 5 RMS(Cart)= 0.00028075 RMS(Int)= 0.01307144 Iteration 6 RMS(Cart)= 0.00027148 RMS(Int)= 0.01285502 Iteration 7 RMS(Cart)= 0.00026267 RMS(Int)= 0.01264568 Iteration 8 RMS(Cart)= 0.00025429 RMS(Int)= 0.01244307 Iteration 9 RMS(Cart)= 0.00024632 RMS(Int)= 0.01224684 Iteration 10 RMS(Cart)= 0.00023871 RMS(Int)= 0.01205667 Iteration 11 RMS(Cart)= 0.00006359 RMS(Int)= 0.01200740 Iteration 12 RMS(Cart)= 0.00006309 RMS(Int)= 0.01195852 Iteration 13 RMS(Cart)= 0.00006259 RMS(Int)= 0.01191003 Iteration 14 RMS(Cart)= 0.00006210 RMS(Int)= 0.01186193 Iteration 15 RMS(Cart)= 0.00006161 RMS(Int)= 0.01181421 Iteration 16 RMS(Cart)= 0.00006113 RMS(Int)= 0.01176686 Iteration 17 RMS(Cart)= 0.00006065 RMS(Int)= 0.01171989 Iteration 18 RMS(Cart)= 0.00006018 RMS(Int)= 0.01167328 Iteration 19 RMS(Cart)= 0.00005972 RMS(Int)= 0.01162703 New curvilinear step failed, DQL= 5.44D+00 SP=-3.57D-01. ITry= 9 IFail=1 DXMaxC= 1.42D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00100047 RMS(Int)= 0.00709722 Iteration 2 RMS(Cart)= 0.00008058 RMS(Int)= 0.00703341 Iteration 3 RMS(Cart)= 0.00007911 RMS(Int)= 0.00697078 Iteration 4 RMS(Cart)= 0.00007768 RMS(Int)= 0.00690931 Iteration 5 RMS(Cart)= 0.00007629 RMS(Int)= 0.00684895 Iteration 6 RMS(Cart)= 0.00007493 RMS(Int)= 0.00678968 Iteration 7 RMS(Cart)= 0.00007362 RMS(Int)= 0.00673146 Iteration 8 RMS(Cart)= 0.00007233 RMS(Int)= 0.00667427 Iteration 9 RMS(Cart)= 0.00007109 RMS(Int)= 0.00661808 Iteration 10 RMS(Cart)= 0.00006987 RMS(Int)= 0.00656287 Iteration 11 RMS(Cart)= 0.00006869 RMS(Int)= 0.00650860 Iteration 12 RMS(Cart)= 0.00006754 RMS(Int)= 0.00645525 Iteration 13 RMS(Cart)= 0.00006642 RMS(Int)= 0.00640280 Iteration 14 RMS(Cart)= 0.00006533 RMS(Int)= 0.00635122 Iteration 15 RMS(Cart)= 0.00006426 RMS(Int)= 0.00630050 Iteration 16 RMS(Cart)= 0.00006322 RMS(Int)= 0.00625060 Iteration 17 RMS(Cart)= 0.00006221 RMS(Int)= 0.00620152 Iteration 18 RMS(Cart)= 0.00006122 RMS(Int)= 0.00615322 Iteration 19 RMS(Cart)= 0.00006026 RMS(Int)= 0.00610570 Iteration 20 RMS(Cart)= 0.00005932 RMS(Int)= 0.00605893 Iteration 21 RMS(Cart)= 0.00005840 RMS(Int)= 0.00601289 Iteration 22 RMS(Cart)= 0.00005750 RMS(Int)= 0.00596756 Iteration 23 RMS(Cart)= 0.00005663 RMS(Int)= 0.00592294 Iteration 24 RMS(Cart)= 0.00005577 RMS(Int)= 0.00587899 Iteration 25 RMS(Cart)= 0.00005494 RMS(Int)= 0.00583572 Iteration 26 RMS(Cart)= 0.00005412 RMS(Int)= 0.00579309 Iteration 27 RMS(Cart)= 0.00005332 RMS(Int)= 0.00575110 Iteration 28 RMS(Cart)= 0.00005254 RMS(Int)= 0.00570973 Iteration 29 RMS(Cart)= 0.00005178 RMS(Int)= 0.00566897 Iteration 30 RMS(Cart)= 0.00005104 RMS(Int)= 0.00562880 Iteration 31 RMS(Cart)= 0.00005031 RMS(Int)= 0.00558921 Iteration 32 RMS(Cart)= 0.00004959 RMS(Int)= 0.00555019 Iteration 33 RMS(Cart)= 0.00004890 RMS(Int)= 0.00551172 Iteration 34 RMS(Cart)= 0.00004821 RMS(Int)= 0.00547380 Iteration 35 RMS(Cart)= 0.00004755 RMS(Int)= 0.00543641 Iteration 36 RMS(Cart)= 0.00004689 RMS(Int)= 0.00539954 Iteration 37 RMS(Cart)= 0.00004625 RMS(Int)= 0.00536318 Iteration 38 RMS(Cart)= 0.00004562 RMS(Int)= 0.00532732 Iteration 39 RMS(Cart)= 0.00004501 RMS(Int)= 0.00529194 Iteration 40 RMS(Cart)= 0.00004441 RMS(Int)= 0.00525704 Iteration 41 RMS(Cart)= 0.00004382 RMS(Int)= 0.00522261 Iteration 42 RMS(Cart)= 0.00004324 RMS(Int)= 0.00518864 Iteration 43 RMS(Cart)= 0.00004268 RMS(Int)= 0.00515512 Iteration 44 RMS(Cart)= 0.00004212 RMS(Int)= 0.00512204 Iteration 45 RMS(Cart)= 0.00004158 RMS(Int)= 0.00508939 Iteration 46 RMS(Cart)= 0.00004105 RMS(Int)= 0.00505716 Iteration 47 RMS(Cart)= 0.00004052 RMS(Int)= 0.00502535 Iteration 48 RMS(Cart)= 0.00004001 RMS(Int)= 0.00499394 Iteration 49 RMS(Cart)= 0.00003951 RMS(Int)= 0.00496294 Iteration 50 RMS(Cart)= 0.00003902 RMS(Int)= 0.00493232 Iteration 51 RMS(Cart)= 0.00003853 RMS(Int)= 0.00490209 Iteration 52 RMS(Cart)= 0.00003806 RMS(Int)= 0.00487223 Iteration 53 RMS(Cart)= 0.00003759 RMS(Int)= 0.00484274 Iteration 54 RMS(Cart)= 0.00003714 RMS(Int)= 0.00481361 Iteration 55 RMS(Cart)= 0.00003669 RMS(Int)= 0.00478484 Iteration 56 RMS(Cart)= 0.00003625 RMS(Int)= 0.00475642 Iteration 57 RMS(Cart)= 0.00003582 RMS(Int)= 0.00472834 Iteration 58 RMS(Cart)= 0.00003539 RMS(Int)= 0.00470059 Iteration 59 RMS(Cart)= 0.00003497 RMS(Int)= 0.00467318 Iteration 60 RMS(Cart)= 0.00003457 RMS(Int)= 0.00464609 Iteration 61 RMS(Cart)= 0.00003416 RMS(Int)= 0.00461932 Iteration 62 RMS(Cart)= 0.00003377 RMS(Int)= 0.00459286 Iteration 63 RMS(Cart)= 0.00003338 RMS(Int)= 0.00456670 Iteration 64 RMS(Cart)= 0.00003300 RMS(Int)= 0.00454085 Iteration 65 RMS(Cart)= 0.00003262 RMS(Int)= 0.00451530 Iteration 66 RMS(Cart)= 0.00003226 RMS(Int)= 0.00449003 Iteration 67 RMS(Cart)= 0.00003189 RMS(Int)= 0.00446506 Iteration 68 RMS(Cart)= 0.00003154 RMS(Int)= 0.00444036 Iteration 69 RMS(Cart)= 0.00003119 RMS(Int)= 0.00441594 Iteration 70 RMS(Cart)= 0.00003085 RMS(Int)= 0.00439179 Iteration 71 RMS(Cart)= 0.00003051 RMS(Int)= 0.00436791 Iteration 72 RMS(Cart)= 0.00003017 RMS(Int)= 0.00434429 Iteration 73 RMS(Cart)= 0.00002985 RMS(Int)= 0.00432093 Iteration 74 RMS(Cart)= 0.00002953 RMS(Int)= 0.00429782 Iteration 75 RMS(Cart)= 0.00002921 RMS(Int)= 0.00427496 Iteration 76 RMS(Cart)= 0.00002890 RMS(Int)= 0.00425235 Iteration 77 RMS(Cart)= 0.00002859 RMS(Int)= 0.00422998 Iteration 78 RMS(Cart)= 0.00002829 RMS(Int)= 0.00420785 Iteration 79 RMS(Cart)= 0.00002799 RMS(Int)= 0.00418596 Iteration 80 RMS(Cart)= 0.00002770 RMS(Int)= 0.00416429 Iteration 81 RMS(Cart)= 0.00002742 RMS(Int)= 0.00414285 Iteration 82 RMS(Cart)= 0.00002713 RMS(Int)= 0.00412163 Iteration 83 RMS(Cart)= 0.00002685 RMS(Int)= 0.00410063 Iteration 84 RMS(Cart)= 0.00002658 RMS(Int)= 0.00407985 Iteration 85 RMS(Cart)= 0.00002631 RMS(Int)= 0.00405928 Iteration 86 RMS(Cart)= 0.00002605 RMS(Int)= 0.00403892 Iteration 87 RMS(Cart)= 0.00002578 RMS(Int)= 0.00401876 Iteration 88 RMS(Cart)= 0.00002553 RMS(Int)= 0.00399881 Iteration 89 RMS(Cart)= 0.00002527 RMS(Int)= 0.00397906 Iteration 90 RMS(Cart)= 0.00002502 RMS(Int)= 0.00395951 Iteration 91 RMS(Cart)= 0.00002478 RMS(Int)= 0.00394015 Iteration 92 RMS(Cart)= 0.00002453 RMS(Int)= 0.00392098 Iteration 93 RMS(Cart)= 0.00002430 RMS(Int)= 0.00390200 Iteration 94 RMS(Cart)= 0.00002406 RMS(Int)= 0.00388320 Iteration 95 RMS(Cart)= 0.00002383 RMS(Int)= 0.00386459 Iteration 96 RMS(Cart)= 0.00002360 RMS(Int)= 0.00384616 Iteration 97 RMS(Cart)= 0.00002337 RMS(Int)= 0.00382790 Iteration 98 RMS(Cart)= 0.00002315 RMS(Int)= 0.00380982 Iteration 99 RMS(Cart)= 0.00002293 RMS(Int)= 0.00379191 Iteration100 RMS(Cart)= 0.00002272 RMS(Int)= 0.00377417 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 1.48D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.02000938 RMS(Int)= 0.61895634 XScale= 0.11612841 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00400188 RMS(Int)= 0.07456546 XScale= 15.35410810 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00400314 RMS(Int)= 0.14492851 XScale= 0.38447105 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00384301 RMS(Int)= 0.06182797 XScale= 0.68952329 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00076860 RMS(Int)= 0.07261707 XScale= 10.90003689 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00076878 RMS(Int)= 0.06972089 XScale= 7.53341693 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00076909 RMS(Int)= 0.06479102 XScale= 4.85331980 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00076969 RMS(Int)= 0.05421156 XScale= 2.63093686 RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00077122 RMS(Int)= 0.05644124 XScale= 0.73519978 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00074654 RMS(Int)= 0.05121211 XScale= 0.79082563 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00014931 RMS(Int)= 0.05073749 XScale= 2.24753800 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00014942 RMS(Int)= 0.04652822 XScale= 1.87432853 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00014958 RMS(Int)= 0.04184844 XScale= 1.51066997 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00014981 RMS(Int)= 0.03909386 XScale= 1.15637646 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00015018 RMS(Int)= 0.04948196 XScale= 0.81292533 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00014922 RMS(Int)= 0.04932191 XScale= 0.81509963 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00002984 RMS(Int)= 0.03946965 XScale= 1.08779477 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00002986 RMS(Int)= 0.04045374 XScale= 1.01962818 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00002989 RMS(Int)= 0.04223778 XScale= 0.95190897 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.04223633 XScale= 0.95195228 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.04073901 XScale= 1.00608692 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.04105767 XScale= 0.99256361 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.04105764 XScale= 0.99256448 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.04079998 XScale= 1.00338226 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.04086230 XScale= 1.00067832 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.04092598 XScale= 0.99797510 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.04092598 XScale= 0.99797517 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.04087493 XScale= 1.00013768 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.04088761 XScale= 0.99959708 RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.04090034 XScale= 0.99905650 RedQX1 iteration 14 Try 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.04091313 XScale= 0.99851595 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.04091313 XScale= 0.99851595 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.04090290 XScale= 0.99894839 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.04090085 XScale= 0.99903488 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09076 0.00002 0.00000 -0.00208 -0.00012 2.09064 R2 2.51754 0.00012 0.00000 -0.00015 0.00003 2.51758 R3 2.74482 -0.00381 0.00000 0.00464 0.00036 2.74518 R4 2.08115 -0.00090 0.00000 -0.00301 -0.00022 2.08093 R5 2.06316 0.00290 0.00000 0.00155 0.00014 2.06330 R6 6.41003 -0.00020 0.00000 0.24952 0.01935 6.42938 R7 2.09306 0.00002 0.00000 -0.00186 -0.00011 2.09295 R8 2.51656 -0.00069 0.00000 0.00356 0.00030 2.51686 R9 2.06478 0.00231 0.00000 0.00469 0.00040 2.06518 R10 2.08000 -0.00015 0.00000 -0.00237 -0.00018 2.07982 R11 2.06910 0.00344 0.00000 0.00548 0.00043 2.06953 R12 2.08107 -0.00074 0.00000 -0.00234 -0.00011 2.08097 R13 2.49822 0.00323 0.00000 0.00044 0.00007 2.49829 R14 2.09999 -0.00878 0.00000 -0.05043 -0.00390 2.09609 R15 2.07143 0.00158 0.00000 0.01361 0.00111 2.07254 A1 2.09325 0.00215 0.00000 0.00915 0.00073 2.09398 A2 1.98175 0.00256 0.00000 0.01026 0.00078 1.98253 A3 2.20818 -0.00471 0.00000 -0.01942 -0.00151 2.20667 A4 2.10261 0.00242 0.00000 0.01302 0.00099 2.10360 A5 2.18035 -0.00234 0.00000 -0.01250 -0.00097 2.17939 A6 1.99925 -0.00003 0.00000 0.00191 0.00015 1.99940 A7 1.97457 0.00406 0.00000 0.00925 0.00071 1.97528 A8 2.22715 -0.00776 0.00000 -0.01579 -0.00123 2.22592 A9 2.08144 0.00370 0.00000 0.00661 0.00052 2.08196 A10 2.19649 -0.00565 0.00000 -0.01994 -0.00153 2.19496 A11 2.09939 0.00348 0.00000 0.01760 0.00135 2.10075 A12 1.98630 0.00223 0.00000 0.00262 0.00020 1.98650 A13 0.58711 0.00146 0.00000 -0.02129 -0.00164 0.58547 A14 1.63665 0.00165 0.00000 -0.02161 -0.00166 1.63499 A15 2.32681 -0.00111 0.00000 0.04416 0.00339 2.33019 A16 1.94740 0.00280 0.00000 0.00491 0.00038 1.94779 A17 2.17784 -0.00187 0.00000 -0.00034 -0.00005 2.17779 A18 2.15794 -0.00093 0.00000 -0.00457 -0.00033 2.15761 A19 2.14861 -0.00136 0.00000 -0.00631 -0.00051 2.14810 A20 2.13239 0.00181 0.00000 0.00302 0.00025 2.13265 A21 2.00198 -0.00044 0.00000 0.00338 0.00026 2.00225 A22 2.26999 -0.00223 0.00000 -0.06527 -0.00506 2.26493 A23 5.15277 -0.00065 0.00000 0.11230 0.00865 5.16142 D1 -0.05369 0.00123 0.00000 -0.01551 -0.00121 -0.05491 D2 3.03789 0.00229 0.00000 0.04683 0.00362 3.04150 D3 3.09249 0.00142 0.00000 -0.01243 -0.00099 3.09151 D4 -0.09911 0.00249 0.00000 0.04991 0.00384 -0.09527 D5 -0.70369 0.00091 0.00000 -0.00557 -0.00043 -0.70412 D6 2.44569 0.00038 0.00000 -0.01564 -0.00122 2.44447 D7 2.43356 0.00073 0.00000 -0.00847 -0.00065 2.43292 D8 -0.70025 0.00020 0.00000 -0.01854 -0.00143 -0.70168 D9 0.39331 -0.00078 0.00000 0.26345 0.35860 0.75191 D10 2.32885 0.00095 0.00000 0.33391 0.36406 2.69291 D11 -1.53549 -0.00019 0.00000 0.32221 0.36317 -1.17232 D12 2.32989 -0.00050 0.00000 0.00553 0.00042 2.33031 D13 -2.01776 0.00123 0.00000 0.07599 0.00588 -2.01188 D14 0.40109 0.00009 0.00000 0.06429 0.00499 0.40608 D15 -0.05037 0.00180 0.00000 0.00077 0.00007 -0.05030 D16 -3.14072 0.00004 0.00000 -0.00651 -0.00049 -3.14120 D17 3.09942 0.00125 0.00000 -0.00985 -0.00076 3.09866 D18 0.00908 -0.00052 0.00000 -0.01713 -0.00132 0.00776 D19 -2.34168 -0.00073 0.00000 -0.04718 -0.00367 -2.34535 D20 0.77745 0.00003 0.00000 -0.04185 -0.00326 0.77418 D21 -3.08191 -0.00155 0.00000 -0.01759 -0.00136 -3.08327 D22 0.03722 -0.00079 0.00000 -0.01227 -0.00095 0.03627 D23 0.05634 -0.00092 0.00000 -0.02075 -0.00161 0.05474 D24 -3.10771 -0.00016 0.00000 -0.01543 -0.00120 -3.10891 Item Value Threshold Converged? Maximum Force 0.008782 0.000015 NO RMS Force 0.002457 0.000010 NO Maximum Displacement 0.022003 0.000060 NO RMS Displacement 0.007745 0.000040 NO Predicted change in Energy= 3.702605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587554 1.043012 -0.712479 2 1 0 -1.759737 1.514843 -1.698213 3 6 0 -0.437876 0.416596 -0.466071 4 1 0 0.325646 0.318563 -1.253487 5 1 0 -0.147568 0.002459 0.501584 6 6 0 -2.701596 1.195013 0.207361 7 1 0 -3.166253 2.199559 0.166958 8 6 0 -3.183984 0.287613 1.054587 9 1 0 -2.833236 -0.742535 1.155002 10 1 0 -4.039844 0.530858 1.702389 11 6 0 2.934019 -1.418636 0.257002 12 1 0 2.314037 -0.662744 0.750557 13 1 0 2.557392 -2.436518 0.443316 14 6 0 4.001744 -1.156125 -0.477054 15 1 0 4.578593 -1.940298 -1.008701 16 1 0 4.373937 -0.134808 -0.622752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106320 0.000000 3 C 1.332244 2.114625 0.000000 4 H 2.116093 2.444931 1.101181 0.000000 5 H 2.151803 3.118574 1.091854 1.845028 0.000000 6 C 1.452687 2.149558 2.486739 3.473677 2.834044 7 H 2.145531 2.434334 3.320200 4.212976 3.748557 8 C 2.498348 3.333539 3.141680 4.200675 3.099507 9 H 2.868342 3.793282 3.115961 4.111603 2.862653 10 H 3.479600 4.210844 4.205883 5.276341 4.107426 11 C 5.238723 5.870222 3.906480 3.478943 3.402280 12 H 4.502498 5.228192 3.196589 2.988789 2.562027 13 H 5.533856 6.231934 4.235430 3.930687 3.642638 14 C 6.010979 6.466835 4.709967 4.036242 4.417787 15 H 6.856330 7.251749 5.569054 4.821819 5.328402 16 H 6.077391 6.442044 4.845837 4.122140 4.661222 6 7 8 9 10 6 C 0.000000 7 H 1.107543 0.000000 8 C 1.331865 2.108017 0.000000 9 H 2.160889 3.121385 1.092846 0.000000 10 H 2.113556 2.430077 1.100596 1.837679 0.000000 11 C 6.212389 7.093149 6.401359 5.875776 7.384066 12 H 5.376141 6.210229 5.587831 5.163754 6.534713 13 H 6.395361 7.370868 6.384195 5.695168 7.342622 14 C 7.136598 7.940752 7.487656 7.039290 8.500765 15 H 8.019360 8.860205 8.335368 7.813543 9.366647 16 H 7.247115 7.932678 7.753327 7.448026 8.754490 11 12 13 14 15 11 C 0.000000 12 H 1.095148 0.000000 13 H 1.101201 1.816561 0.000000 14 C 1.322039 2.144483 2.138373 0.000000 15 H 2.139804 3.139323 2.537685 1.109204 0.000000 16 H 2.120271 2.531380 3.119969 1.096743 1.857589 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 -1.688814 -0.966147 0.159409 2 1 0 -1.915961 -1.993596 0.501016 3 6 0 -0.425783 -0.545296 0.109308 4 1 0 0.394163 -1.194322 0.454347 5 1 0 -0.103657 0.415654 -0.296839 6 6 0 -2.868391 -0.200437 -0.204714 7 1 0 -3.620987 -0.795842 -0.757656 8 6 0 -3.110565 1.085058 0.045725 9 1 0 -2.462683 1.758427 0.612414 10 1 0 -4.051630 1.548946 -0.286713 11 6 0 3.277906 0.688068 -0.039291 12 1 0 2.411232 0.679588 -0.708732 13 1 0 3.227152 1.521187 0.679027 14 6 0 4.267019 -0.188379 -0.075096 15 1 0 5.105117 -0.185369 0.651482 16 1 0 4.309020 -0.991884 -0.820388 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0565499 0.7175246 0.6731922 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 121.2196637570 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000238 0.000018 0.000149 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) = 0.769635384101E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0037 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 -0.005116870 -0.003493019 0.001245079 2 1 -0.000309396 -0.001103176 -0.000472879 3 6 0.002332577 0.003324325 -0.004450406 4 1 0.000535728 0.000484362 0.001657423 5 1 -0.002279771 -0.003263427 0.002895597 6 6 0.004992745 0.004538588 0.000950947 7 1 -0.000374310 -0.000183764 -0.000192020 8 6 -0.004441786 0.001039649 -0.000685613 9 1 0.004481612 -0.000926906 -0.001184356 10 1 0.000321713 -0.000423359 0.000324812 11 6 -0.005826911 -0.007081723 0.003685007 12 1 0.001436926 0.004878980 0.000612114 13 1 0.002048434 -0.000471780 -0.002658218 14 6 0.004396427 -0.002936264 -0.005699935 15 1 -0.003073329 0.004797114 0.005129777 16 1 0.000876211 0.000820400 -0.001157327 ------------------------------------------------------------------- Cartesian Forces: Max 0.007081723 RMS 0.003073167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007620330 RMS 0.002346311 Search for a saddle point. Step number 29 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.15898 -0.00016 0.00488 0.01226 0.02255 Eigenvalues --- 0.03790 0.04181 0.05411 0.06463 0.08103 Eigenvalues --- 0.08456 0.08900 0.09603 0.09985 0.10392 Eigenvalues --- 0.10662 0.11571 0.11866 0.12966 0.14518 Eigenvalues --- 0.16849 0.16998 0.21964 0.23784 0.29465 Eigenvalues --- 0.32129 0.34862 0.36318 0.37613 0.38297 Eigenvalues --- 0.40041 0.45086 0.53258 0.57652 0.59536 Eigenvalues --- 0.61163 0.79480 0.88561 1.09181 1.31180 Eigenvalues --- 1.43901 24.58581 Eigenvectors required to have negative eigenvalues: D6 D17 D8 D4 D2 1 -0.35371 -0.34735 -0.34044 -0.31952 -0.30550 D3 D1 D5 D15 D7 1 -0.24638 -0.23236 -0.23058 -0.21758 -0.21731 RFO step: Lambda0=1.134858565D-05 Lambda=-1.81996583D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02926520 RMS(Int)= 0.57337318 Iteration 2 RMS(Cart)= 0.27016574 RMS(Int)= 0.55179745 Iteration 3 RMS(Cart)= 0.08966978 RMS(Int)= 0.50867241 Iteration 4 RMS(Cart)= 0.07475599 RMS(Int)= 0.46828670 Iteration 5 RMS(Cart)= 0.06650185 RMS(Int)= 0.42895017 Iteration 6 RMS(Cart)= 0.05877566 RMS(Int)= 0.39051505 Iteration 7 RMS(Cart)= 0.05109488 RMS(Int)= 0.35295846 Iteration 8 RMS(Cart)= 0.04425759 RMS(Int)= 0.31626901 Iteration 9 RMS(Cart)= 0.04166371 RMS(Int)= 0.28046135 Iteration 10 RMS(Cart)= 0.04593671 RMS(Int)= 0.24613166 Iteration 11 RMS(Cart)= 0.04804720 RMS(Int)= 0.21652632 Iteration 12 RMS(Cart)= 0.03477733 RMS(Int)= 0.19862246 Iteration 13 RMS(Cart)= 0.01642902 RMS(Int)= 0.19133596 Iteration 14 RMS(Cart)= 0.01036386 RMS(Int)= 0.18689493 Iteration 15 RMS(Cart)= 0.00858867 RMS(Int)= 0.18321274 Iteration 16 RMS(Cart)= 0.00782927 RMS(Int)= 0.17982635 Iteration 17 RMS(Cart)= 0.00742012 RMS(Int)= 0.17657563 Iteration 18 RMS(Cart)= 0.00716780 RMS(Int)= 0.17338634 Iteration 19 RMS(Cart)= 0.00699969 RMS(Int)= 0.17021448 Iteration 20 RMS(Cart)= 0.00688323 RMS(Int)= 0.16702688 Iteration 21 RMS(Cart)= 0.00680252 RMS(Int)= 0.16379117 Iteration 22 RMS(Cart)= 0.00674987 RMS(Int)= 0.16046641 Iteration 23 RMS(Cart)= 0.00672294 RMS(Int)= 0.15698694 Iteration 24 RMS(Cart)= 0.00672505 RMS(Int)= 0.15321822 Iteration 25 RMS(Cart)= 0.00676890 RMS(Int)= 0.14877234 Iteration 26 RMS(Cart)= 0.00689883 RMS(Int)= 0.14110654 Iteration 27 RMS(Cart)= 0.00742966 RMS(Int)= 0.55796227 Iteration 28 RMS(Cart)= 0.10284332 RMS(Int)= 0.55465208 Iteration 29 RMS(Cart)= 0.01515290 RMS(Int)= 0.51348254 Iteration 30 RMS(Cart)= 0.02582937 RMS(Int)= 0.49566016 Iteration 31 RMS(Cart)= 0.00912654 RMS(Int)= 0.49070896 Iteration 32 RMS(Cart)= 0.00714128 RMS(Int)= 0.48688799 Iteration 33 RMS(Cart)= 0.00648528 RMS(Int)= 0.48340733 Iteration 34 RMS(Cart)= 0.00617399 RMS(Int)= 0.48006549 Iteration 35 RMS(Cart)= 0.00600022 RMS(Int)= 0.47677716 Iteration 36 RMS(Cart)= 0.00589729 RMS(Int)= 0.47349247 Iteration 37 RMS(Cart)= 0.00583672 RMS(Int)= 0.47017133 Iteration 38 RMS(Cart)= 0.00580559 RMS(Int)= 0.46676963 Iteration 39 RMS(Cart)= 0.00579815 RMS(Int)= 0.46322265 Iteration 40 RMS(Cart)= 0.00581590 RMS(Int)= 0.45940536 Iteration 41 RMS(Cart)= 0.00586782 RMS(Int)= 0.45498126 Iteration 42 RMS(Cart)= 0.00598440 RMS(Int)= 0.44813917 Iteration 43 RMS(Cart)= 0.00635937 RMS(Int)= 0.24504590 Iteration 44 RMS(Cart)= 0.08366597 RMS(Int)= 0.24270158 Iteration 45 RMS(Cart)= 0.01515160 RMS(Int)= 0.20317283 Iteration 46 RMS(Cart)= 0.01548586 RMS(Int)= 0.19338724 Iteration 47 RMS(Cart)= 0.00771347 RMS(Int)= 0.18913450 Iteration 48 RMS(Cart)= 0.00656735 RMS(Int)= 0.18557605 Iteration 49 RMS(Cart)= 0.00614782 RMS(Int)= 0.18225855 Iteration 50 RMS(Cart)= 0.00595106 RMS(Int)= 0.17904211 Iteration 51 RMS(Cart)= 0.00585136 RMS(Int)= 0.17586110 Iteration 52 RMS(Cart)= 0.00580388 RMS(Int)= 0.17267321 Iteration 53 RMS(Cart)= 0.00578944 RMS(Int)= 0.16944121 Iteration 54 RMS(Cart)= 0.00579969 RMS(Int)= 0.16612046 Iteration 55 RMS(Cart)= 0.00583244 RMS(Int)= 0.16264016 Iteration 56 RMS(Cart)= 0.00589133 RMS(Int)= 0.15885286 Iteration 57 RMS(Cart)= 0.00599130 RMS(Int)= 0.15431119 Iteration 58 RMS(Cart)= 0.00618351 RMS(Int)= 0.14538542 Iteration 59 RMS(Cart)= 0.00692177 RMS(Int)= 0.55466354 Iteration 60 RMS(Cart)= 0.09784354 RMS(Int)= 0.55168102 Iteration 61 RMS(Cart)= 0.01448546 RMS(Int)= 0.51036565 Iteration 62 RMS(Cart)= 0.02274104 RMS(Int)= 0.49507037 Iteration 63 RMS(Cart)= 0.00856025 RMS(Int)= 0.49036885 Iteration 64 RMS(Cart)= 0.00691414 RMS(Int)= 0.48661482 Iteration 65 RMS(Cart)= 0.00634189 RMS(Int)= 0.48316121 Iteration 66 RMS(Cart)= 0.00606565 RMS(Int)= 0.47983058 Iteration 67 RMS(Cart)= 0.00591150 RMS(Int)= 0.47654477 Iteration 68 RMS(Cart)= 0.00582138 RMS(Int)= 0.47325601 Iteration 69 RMS(Cart)= 0.00577072 RMS(Int)= 0.46992404 Iteration 70 RMS(Cart)= 0.00574737 RMS(Int)= 0.46650239 Iteration 71 RMS(Cart)= 0.00574808 RMS(Int)= 0.46291931 Iteration 72 RMS(Cart)= 0.00577408 RMS(Int)= 0.45902935 Iteration 73 RMS(Cart)= 0.00583658 RMS(Int)= 0.45440748 Iteration 74 RMS(Cart)= 0.00597780 RMS(Int)= 0.44605201 Iteration 75 RMS(Cart)= 0.00651879 RMS(Int)= 0.25006137 Iteration 76 RMS(Cart)= 0.09131182 RMS(Int)= 0.24720611 Iteration 77 RMS(Cart)= 0.01666462 RMS(Int)= 0.20765496 Iteration 78 RMS(Cart)= 0.02049538 RMS(Int)= 0.19412280 Iteration 79 RMS(Cart)= 0.00846183 RMS(Int)= 0.18958598 Iteration 80 RMS(Cart)= 0.00693515 RMS(Int)= 0.18593926 Iteration 81 RMS(Cart)= 0.00640282 RMS(Int)= 0.18258381 Iteration 82 RMS(Cart)= 0.00615314 RMS(Int)= 0.17935116 Iteration 83 RMS(Cart)= 0.00602170 RMS(Int)= 0.17616688 Iteration 84 RMS(Cart)= 0.00595196 RMS(Int)= 0.17298607 Iteration 85 RMS(Cart)= 0.00592003 RMS(Int)= 0.16977223 Iteration 86 RMS(Cart)= 0.00591513 RMS(Int)= 0.16648510 Iteration 87 RMS(Cart)= 0.00593333 RMS(Int)= 0.16306577 Iteration 88 RMS(Cart)= 0.00597617 RMS(Int)= 0.15940216 Iteration 89 RMS(Cart)= 0.00605331 RMS(Int)= 0.15520095 Iteration 90 RMS(Cart)= 0.00619817 RMS(Int)= 0.14900885 Iteration 91 RMS(Cart)= 0.00659154 RMS(Int)= 0.54475150 Iteration 92 RMS(Cart)= 0.08153431 RMS(Int)= 0.54265607 Iteration 93 RMS(Cart)= 0.01201556 RMS(Int)= 0.50093700 Iteration 94 RMS(Cart)= 0.01211081 RMS(Int)= 0.49352541 Iteration 95 RMS(Cart)= 0.00723478 RMS(Int)= 0.48938206 Iteration 96 RMS(Cart)= 0.00630278 RMS(Int)= 0.48579711 Iteration 97 RMS(Cart)= 0.00593283 RMS(Int)= 0.48241299 Iteration 98 RMS(Cart)= 0.00574818 RMS(Int)= 0.47910933 Iteration 99 RMS(Cart)= 0.00564820 RMS(Int)= 0.47582489 Iteration100 RMS(Cart)= 0.00559430 RMS(Int)= 0.47251620 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 5.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02694266 RMS(Int)= 0.58477292 Iteration 2 RMS(Cart)= 0.24255719 RMS(Int)= 0.56501606 Iteration 3 RMS(Cart)= 0.07943756 RMS(Int)= 0.52194500 Iteration 4 RMS(Cart)= 0.06876111 RMS(Int)= 0.48095370 Iteration 5 RMS(Cart)= 0.06181231 RMS(Int)= 0.44088800 Iteration 6 RMS(Cart)= 0.05473046 RMS(Int)= 0.40161036 Iteration 7 RMS(Cart)= 0.04747231 RMS(Int)= 0.36309250 Iteration 8 RMS(Cart)= 0.04115674 RMS(Int)= 0.32534315 Iteration 9 RMS(Cart)= 0.03938585 RMS(Int)= 0.28852637 Iteration 10 RMS(Cart)= 0.04328540 RMS(Int)= 0.25380594 Iteration 11 RMS(Cart)= 0.04237360 RMS(Int)= 0.22563298 Iteration 12 RMS(Cart)= 0.02734129 RMS(Int)= 0.21048791 Iteration 13 RMS(Cart)= 0.01306250 RMS(Int)= 0.20408497 Iteration 14 RMS(Cart)= 0.00898902 RMS(Int)= 0.19977294 Iteration 15 RMS(Cart)= 0.00766797 RMS(Int)= 0.19608139 Iteration 16 RMS(Cart)= 0.00705855 RMS(Int)= 0.19264807 Iteration 17 RMS(Cart)= 0.00671430 RMS(Int)= 0.18933779 Iteration 18 RMS(Cart)= 0.00649646 RMS(Int)= 0.18608358 Iteration 19 RMS(Cart)= 0.00634918 RMS(Int)= 0.18284351 Iteration 20 RMS(Cart)= 0.00624647 RMS(Int)= 0.17958418 Iteration 21 RMS(Cart)= 0.00617537 RMS(Int)= 0.17627123 Iteration 22 RMS(Cart)= 0.00612972 RMS(Int)= 0.17285894 Iteration 23 RMS(Cart)= 0.00610806 RMS(Int)= 0.16927023 Iteration 24 RMS(Cart)= 0.00611451 RMS(Int)= 0.16533690 Iteration 25 RMS(Cart)= 0.00616316 RMS(Int)= 0.16051480 Iteration 26 RMS(Cart)= 0.00631084 RMS(Int)= 0.14890209 Iteration 27 RMS(Cart)= 0.00720754 RMS(Int)= 0.54962671 Iteration 28 RMS(Cart)= 0.10362829 RMS(Int)= 0.54609596 Iteration 29 RMS(Cart)= 0.01523518 RMS(Int)= 0.50464089 Iteration 30 RMS(Cart)= 0.02846178 RMS(Int)= 0.48271825 Iteration 31 RMS(Cart)= 0.01018588 RMS(Int)= 0.47676786 Iteration 32 RMS(Cart)= 0.00717800 RMS(Int)= 0.47267361 Iteration 33 RMS(Cart)= 0.00631644 RMS(Int)= 0.46906187 Iteration 34 RMS(Cart)= 0.00592490 RMS(Int)= 0.46564257 Iteration 35 RMS(Cart)= 0.00570675 RMS(Int)= 0.46230649 Iteration 36 RMS(Cart)= 0.00557110 RMS(Int)= 0.45899552 Iteration 37 RMS(Cart)= 0.00548376 RMS(Int)= 0.45566828 Iteration 38 RMS(Cart)= 0.00542732 RMS(Int)= 0.45228466 Iteration 39 RMS(Cart)= 0.00539538 RMS(Int)= 0.44879224 Iteration 40 RMS(Cart)= 0.00538508 RMS(Int)= 0.44510160 Iteration 41 RMS(Cart)= 0.00540020 RMS(Int)= 0.44100921 Iteration 42 RMS(Cart)= 0.00545758 RMS(Int)= 0.43578526 Iteration 43 RMS(Cart)= 0.00562241 RMS(Int)= 0.41169523 Iteration 44 RMS(Cart)= 0.00753837 RMS(Int)= 0.28483710 Iteration 45 RMS(Cart)= 0.11029138 RMS(Int)= 0.28107270 Iteration 46 RMS(Cart)= 0.02138782 RMS(Int)= 0.24139901 Iteration 47 RMS(Cart)= 0.03198013 RMS(Int)= 0.21492721 Iteration 48 RMS(Cart)= 0.01470197 RMS(Int)= 0.20642504 Iteration 49 RMS(Cart)= 0.00843750 RMS(Int)= 0.20188268 Iteration 50 RMS(Cart)= 0.00700319 RMS(Int)= 0.19814398 Iteration 51 RMS(Cart)= 0.00643132 RMS(Int)= 0.19469986 Iteration 52 RMS(Cart)= 0.00613653 RMS(Int)= 0.19138826 Iteration 53 RMS(Cart)= 0.00596367 RMS(Int)= 0.18813462 Iteration 54 RMS(Cart)= 0.00585599 RMS(Int)= 0.18489392 Iteration 55 RMS(Cart)= 0.00578852 RMS(Int)= 0.18163063 Iteration 56 RMS(Cart)= 0.00574936 RMS(Int)= 0.17830763 Iteration 57 RMS(Cart)= 0.00573331 RMS(Int)= 0.17487399 Iteration 58 RMS(Cart)= 0.00573991 RMS(Int)= 0.17124001 Iteration 59 RMS(Cart)= 0.00577466 RMS(Int)= 0.16719641 Iteration 60 RMS(Cart)= 0.00585798 RMS(Int)= 0.16196155 Iteration 61 RMS(Cart)= 0.00607283 RMS(Int)= 0.12277669 Iteration 62 RMS(Cart)= 0.00296204 RMS(Int)= 0.57821304 Iteration 63 RMS(Cart)= 0.15167703 RMS(Int)= 0.57605111 Iteration 64 RMS(Cart)= 0.02316670 RMS(Int)= 0.53636421 Iteration 65 RMS(Cart)= 0.04176105 RMS(Int)= 0.50271491 Iteration 66 RMS(Cart)= 0.03051221 RMS(Int)= 0.48338400 Iteration 67 RMS(Cart)= 0.01259627 RMS(Int)= 0.47664380 Iteration 68 RMS(Cart)= 0.00826964 RMS(Int)= 0.47232193 Iteration 69 RMS(Cart)= 0.00705221 RMS(Int)= 0.46861442 Iteration 70 RMS(Cart)= 0.00650851 RMS(Int)= 0.46514922 Iteration 71 RMS(Cart)= 0.00620341 RMS(Int)= 0.46179303 Iteration 72 RMS(Cart)= 0.00601019 RMS(Int)= 0.45847977 Iteration 73 RMS(Cart)= 0.00587780 RMS(Int)= 0.45516618 Iteration 74 RMS(Cart)= 0.00578588 RMS(Int)= 0.45181492 Iteration 75 RMS(Cart)= 0.00572197 RMS(Int)= 0.44838296 Iteration 76 RMS(Cart)= 0.00568143 RMS(Int)= 0.44480556 Iteration 77 RMS(Cart)= 0.00566465 RMS(Int)= 0.44095654 Iteration 78 RMS(Cart)= 0.00567933 RMS(Int)= 0.43649429 Iteration 79 RMS(Cart)= 0.00575527 RMS(Int)= 0.42955965 Iteration 80 RMS(Cart)= 0.00606435 RMS(Int)= 0.26211597 Iteration 81 RMS(Cart)= 0.08063312 RMS(Int)= 0.25972738 Iteration 82 RMS(Cart)= 0.01483459 RMS(Int)= 0.21964108 Iteration 83 RMS(Cart)= 0.01682202 RMS(Int)= 0.20737526 Iteration 84 RMS(Cart)= 0.00744447 RMS(Int)= 0.20285278 Iteration 85 RMS(Cart)= 0.00620141 RMS(Int)= 0.19915784 Iteration 86 RMS(Cart)= 0.00575657 RMS(Int)= 0.19574238 Iteration 87 RMS(Cart)= 0.00554573 RMS(Int)= 0.19244632 Iteration 88 RMS(Cart)= 0.00543448 RMS(Int)= 0.18919715 Iteration 89 RMS(Cart)= 0.00537577 RMS(Int)= 0.18594997 Iteration 90 RMS(Cart)= 0.00534961 RMS(Int)= 0.18266702 Iteration 91 RMS(Cart)= 0.00534709 RMS(Int)= 0.17930515 Iteration 92 RMS(Cart)= 0.00536529 RMS(Int)= 0.17579887 Iteration 93 RMS(Cart)= 0.00540638 RMS(Int)= 0.17201821 Iteration 94 RMS(Cart)= 0.00548099 RMS(Int)= 0.16759891 Iteration 95 RMS(Cart)= 0.00562643 RMS(Int)= 0.16032193 Iteration 96 RMS(Cart)= 0.00608654 RMS(Int)= 0.53518875 Iteration 97 RMS(Cart)= 0.08285980 RMS(Int)= 0.53290825 Iteration 98 RMS(Cart)= 0.01214545 RMS(Int)= 0.49097906 Iteration 99 RMS(Cart)= 0.01625292 RMS(Int)= 0.47952409 Iteration100 RMS(Cart)= 0.00734032 RMS(Int)= 0.47500414 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 4.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02394892 RMS(Int)= 0.59629822 Iteration 2 RMS(Cart)= 0.21555346 RMS(Int)= 0.57836758 Iteration 3 RMS(Cart)= 0.06965882 RMS(Int)= 0.53525362 Iteration 4 RMS(Cart)= 0.06240710 RMS(Int)= 0.49369525 Iteration 5 RMS(Cart)= 0.05666843 RMS(Int)= 0.45293792 Iteration 6 RMS(Cart)= 0.05025252 RMS(Int)= 0.41285939 Iteration 7 RMS(Cart)= 0.04347358 RMS(Int)= 0.37343549 Iteration 8 RMS(Cart)= 0.03774613 RMS(Int)= 0.33472134 Iteration 9 RMS(Cart)= 0.03663495 RMS(Int)= 0.29709686 Iteration 10 RMS(Cart)= 0.03969613 RMS(Int)= 0.26238575 Iteration 11 RMS(Cart)= 0.03623876 RMS(Int)= 0.23601858 Iteration 12 RMS(Cart)= 0.02123284 RMS(Int)= 0.22313892 Iteration 13 RMS(Cart)= 0.01065443 RMS(Int)= 0.21727433 Iteration 14 RMS(Cart)= 0.00779749 RMS(Int)= 0.21304187 Iteration 15 RMS(Cart)= 0.00678616 RMS(Int)= 0.20933998 Iteration 16 RMS(Cart)= 0.00629347 RMS(Int)= 0.20587006 Iteration 17 RMS(Cart)= 0.00600585 RMS(Int)= 0.20251337 Iteration 18 RMS(Cart)= 0.00581938 RMS(Int)= 0.19920826 Iteration 19 RMS(Cart)= 0.00569081 RMS(Int)= 0.19591442 Iteration 20 RMS(Cart)= 0.00559982 RMS(Int)= 0.19259824 Iteration 21 RMS(Cart)= 0.00553610 RMS(Int)= 0.18922344 Iteration 22 RMS(Cart)= 0.00549485 RMS(Int)= 0.18573949 Iteration 23 RMS(Cart)= 0.00547587 RMS(Int)= 0.18205713 Iteration 24 RMS(Cart)= 0.00548327 RMS(Int)= 0.17796912 Iteration 25 RMS(Cart)= 0.00553333 RMS(Int)= 0.17271475 Iteration 26 RMS(Cart)= 0.00569755 RMS(Int)= 0.14218408 Iteration 27 RMS(Cart)= 0.00251157 RMS(Int)= 0.55565737 Iteration 28 RMS(Cart)= 0.12626137 RMS(Int)= 0.55376621 Iteration 29 RMS(Cart)= 0.01868537 RMS(Int)= 0.51319571 Iteration 30 RMS(Cart)= 0.03600244 RMS(Int)= 0.48126437 Iteration 31 RMS(Cart)= 0.02180486 RMS(Int)= 0.46638956 Iteration 32 RMS(Cart)= 0.00940178 RMS(Int)= 0.46074815 Iteration 33 RMS(Cart)= 0.00693458 RMS(Int)= 0.45662925 Iteration 34 RMS(Cart)= 0.00610941 RMS(Int)= 0.45297189 Iteration 35 RMS(Cart)= 0.00570684 RMS(Int)= 0.44951011 Iteration 36 RMS(Cart)= 0.00546861 RMS(Int)= 0.44613784 Iteration 37 RMS(Cart)= 0.00531234 RMS(Int)= 0.44279795 Iteration 38 RMS(Cart)= 0.00520189 RMS(Int)= 0.43944983 Iteration 39 RMS(Cart)= 0.00512508 RMS(Int)= 0.43605514 Iteration 40 RMS(Cart)= 0.00507056 RMS(Int)= 0.43256575 Iteration 41 RMS(Cart)= 0.00503635 RMS(Int)= 0.42890295 Iteration 42 RMS(Cart)= 0.00502447 RMS(Int)= 0.42489805 Iteration 43 RMS(Cart)= 0.00504589 RMS(Int)= 0.42001324 Iteration 44 RMS(Cart)= 0.00514140 RMS(Int)= 0.40879050 Iteration 45 RMS(Cart)= 0.00576837 RMS(Int)= 0.28563809 Iteration 46 RMS(Cart)= 0.08316407 RMS(Int)= 0.28261969 Iteration 47 RMS(Cart)= 0.01532818 RMS(Int)= 0.24168311 Iteration 48 RMS(Cart)= 0.02139386 RMS(Int)= 0.22309464 Iteration 49 RMS(Cart)= 0.00820147 RMS(Int)= 0.21771485 Iteration 50 RMS(Cart)= 0.00624806 RMS(Int)= 0.21372574 Iteration 51 RMS(Cart)= 0.00562221 RMS(Int)= 0.21015086 Iteration 52 RMS(Cart)= 0.00533166 RMS(Int)= 0.20675135 Iteration 53 RMS(Cart)= 0.00517231 RMS(Int)= 0.20343084 Iteration 54 RMS(Cart)= 0.00507828 RMS(Int)= 0.20013616 Iteration 55 RMS(Cart)= 0.00502252 RMS(Int)= 0.19682846 Iteration 56 RMS(Cart)= 0.00499264 RMS(Int)= 0.19346958 Iteration 57 RMS(Cart)= 0.00498318 RMS(Int)= 0.19000968 Iteration 58 RMS(Cart)= 0.00499319 RMS(Int)= 0.18636388 Iteration 59 RMS(Cart)= 0.00502604 RMS(Int)= 0.18234132 Iteration 60 RMS(Cart)= 0.00510060 RMS(Int)= 0.17727365 Iteration 61 RMS(Cart)= 0.00527569 RMS(Int)= 0.15870107 Iteration 62 RMS(Cart)= 0.00210279 RMS(Int)= 0.53813676 Iteration 63 RMS(Cart)= 0.10257532 RMS(Int)= 0.53678982 Iteration 64 RMS(Cart)= 0.01475298 RMS(Int)= 0.49561716 Iteration 65 RMS(Cart)= 0.02890550 RMS(Int)= 0.47030899 Iteration 66 RMS(Cart)= 0.01130672 RMS(Int)= 0.46294891 Iteration 67 RMS(Cart)= 0.00704442 RMS(Int)= 0.45854564 Iteration 68 RMS(Cart)= 0.00599458 RMS(Int)= 0.45479546 Iteration 69 RMS(Cart)= 0.00554412 RMS(Int)= 0.45129502 Iteration 70 RMS(Cart)= 0.00529675 RMS(Int)= 0.44790658 Iteration 71 RMS(Cart)= 0.00514199 RMS(Int)= 0.44456245 Iteration 72 RMS(Cart)= 0.00503880 RMS(Int)= 0.44121841 Iteration 73 RMS(Cart)= 0.00496757 RMS(Int)= 0.43783553 Iteration 74 RMS(Cart)= 0.00492031 RMS(Int)= 0.43436764 Iteration 75 RMS(Cart)= 0.00489292 RMS(Int)= 0.43074271 Iteration 76 RMS(Cart)= 0.00488646 RMS(Int)= 0.42681339 Iteration 77 RMS(Cart)= 0.00491052 RMS(Int)= 0.42214515 Iteration 78 RMS(Cart)= 0.00499748 RMS(Int)= 0.41357767 Iteration 79 RMS(Cart)= 0.00541537 RMS(Int)= 0.27978216 Iteration 80 RMS(Cart)= 0.07632619 RMS(Int)= 0.27726910 Iteration 81 RMS(Cart)= 0.01378747 RMS(Int)= 0.23623525 Iteration 82 RMS(Cart)= 0.01737139 RMS(Int)= 0.22176530 Iteration 83 RMS(Cart)= 0.00720639 RMS(Int)= 0.21692732 Iteration 84 RMS(Cart)= 0.00584120 RMS(Int)= 0.21308888 Iteration 85 RMS(Cart)= 0.00536458 RMS(Int)= 0.20957805 Iteration 86 RMS(Cart)= 0.00513722 RMS(Int)= 0.20620890 Iteration 87 RMS(Cart)= 0.00501317 RMS(Int)= 0.20290047 Iteration 88 RMS(Cart)= 0.00494258 RMS(Int)= 0.19960475 Iteration 89 RMS(Cart)= 0.00490441 RMS(Int)= 0.19628346 Iteration 90 RMS(Cart)= 0.00488911 RMS(Int)= 0.19289534 Iteration 91 RMS(Cart)= 0.00489298 RMS(Int)= 0.18938112 Iteration 92 RMS(Cart)= 0.00491679 RMS(Int)= 0.18562979 Iteration 93 RMS(Cart)= 0.00496742 RMS(Int)= 0.18135662 Iteration 94 RMS(Cart)= 0.00507103 RMS(Int)= 0.17521598 Iteration 95 RMS(Cart)= 0.00535649 RMS(Int)= 0.51163999 Iteration 96 RMS(Cart)= 0.06273416 RMS(Int)= 0.51015440 Iteration 97 RMS(Cart)= 0.00910343 RMS(Int)= 0.46777952 Iteration 98 RMS(Cart)= 0.00771192 RMS(Int)= 0.46218002 Iteration 99 RMS(Cart)= 0.00567459 RMS(Int)= 0.45818282 Iteration100 RMS(Cart)= 0.00510656 RMS(Int)= 0.45459628 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 4.11D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02091391 RMS(Int)= 0.60789934 Iteration 2 RMS(Cart)= 0.18860701 RMS(Int)= 0.59177882 Iteration 3 RMS(Cart)= 0.06019098 RMS(Int)= 0.54855863 Iteration 4 RMS(Cart)= 0.05569082 RMS(Int)= 0.50647832 Iteration 5 RMS(Cart)= 0.05105483 RMS(Int)= 0.46507504 Iteration 6 RMS(Cart)= 0.04532765 RMS(Int)= 0.42424833 Iteration 7 RMS(Cart)= 0.03909469 RMS(Int)= 0.38399069 Iteration 8 RMS(Cart)= 0.03401559 RMS(Int)= 0.34443305 Iteration 9 RMS(Cart)= 0.03336629 RMS(Int)= 0.30622830 Iteration 10 RMS(Cart)= 0.03534911 RMS(Int)= 0.27188242 Iteration 11 RMS(Cart)= 0.03012907 RMS(Int)= 0.24746211 Iteration 12 RMS(Cart)= 0.01640735 RMS(Int)= 0.23632083 Iteration 13 RMS(Cart)= 0.00877367 RMS(Int)= 0.23080226 Iteration 14 RMS(Cart)= 0.00670863 RMS(Int)= 0.22662139 Iteration 15 RMS(Cart)= 0.00592335 RMS(Int)= 0.22290835 Iteration 16 RMS(Cart)= 0.00552417 RMS(Int)= 0.21940803 Iteration 17 RMS(Cart)= 0.00528473 RMS(Int)= 0.21601361 Iteration 18 RMS(Cart)= 0.00512630 RMS(Int)= 0.21266743 Iteration 19 RMS(Cart)= 0.00501547 RMS(Int)= 0.20933031 Iteration 20 RMS(Cart)= 0.00493604 RMS(Int)= 0.20596824 Iteration 21 RMS(Cart)= 0.00487980 RMS(Int)= 0.20254287 Iteration 22 RMS(Cart)= 0.00484305 RMS(Int)= 0.19899871 Iteration 23 RMS(Cart)= 0.00482638 RMS(Int)= 0.19523341 Iteration 24 RMS(Cart)= 0.00483450 RMS(Int)= 0.19099440 Iteration 25 RMS(Cart)= 0.00488621 RMS(Int)= 0.18521349 Iteration 26 RMS(Cart)= 0.00506873 RMS(Int)= 0.48207820 Iteration 27 RMS(Cart)= 0.03583749 RMS(Int)= 0.48079845 Iteration 28 RMS(Cart)= 0.00517758 RMS(Int)= 0.43811565 Iteration 29 RMS(Cart)= 0.00409139 RMS(Int)= 0.43471411 Iteration 30 RMS(Cart)= 0.00400908 RMS(Int)= 0.43134682 Iteration 31 RMS(Cart)= 0.00396191 RMS(Int)= 0.42796777 Iteration 32 RMS(Cart)= 0.00393631 RMS(Int)= 0.42453267 Iteration 33 RMS(Cart)= 0.00392841 RMS(Int)= 0.42098227 Iteration 34 RMS(Cart)= 0.00393268 RMS(Int)= 0.41721191 Iteration 35 RMS(Cart)= 0.00395919 RMS(Int)= 0.41296243 Iteration 36 RMS(Cart)= 0.00402246 RMS(Int)= 0.40711830 Iteration 37 RMS(Cart)= 0.00420286 RMS(Int)= 0.26683367 Iteration 38 RMS(Cart)= 0.03549997 RMS(Int)= 0.26590300 Iteration 39 RMS(Cart)= 0.00577705 RMS(Int)= 0.22343341 Iteration 40 RMS(Cart)= 0.00414135 RMS(Int)= 0.22005556 Iteration 41 RMS(Cart)= 0.00408266 RMS(Int)= 0.21671629 Iteration 42 RMS(Cart)= 0.00405734 RMS(Int)= 0.21337070 Iteration 43 RMS(Cart)= 0.00405320 RMS(Int)= 0.20997718 Iteration 44 RMS(Cart)= 0.00406547 RMS(Int)= 0.20648266 Iteration 45 RMS(Cart)= 0.00409362 RMS(Int)= 0.20279670 Iteration 46 RMS(Cart)= 0.00414199 RMS(Int)= 0.19871159 Iteration 47 RMS(Cart)= 0.00422723 RMS(Int)= 0.19345897 Iteration 48 RMS(Cart)= 0.00440752 RMS(Int)= 0.15916170 Iteration 49 RMS(Cart)= 0.00218384 RMS(Int)= 0.53664408 Iteration 50 RMS(Cart)= 0.10742563 RMS(Int)= 0.53550224 Iteration 51 RMS(Cart)= 0.01562052 RMS(Int)= 0.49418696 Iteration 52 RMS(Cart)= 0.03098407 RMS(Int)= 0.46350563 Iteration 53 RMS(Cart)= 0.01682280 RMS(Int)= 0.45078363 Iteration 54 RMS(Cart)= 0.00781235 RMS(Int)= 0.44544726 Iteration 55 RMS(Cart)= 0.00600107 RMS(Int)= 0.44137261 Iteration 56 RMS(Cart)= 0.00534620 RMS(Int)= 0.43771110 Iteration 57 RMS(Cart)= 0.00501304 RMS(Int)= 0.43423081 Iteration 58 RMS(Cart)= 0.00481008 RMS(Int)= 0.43083482 Iteration 59 RMS(Cart)= 0.00467389 RMS(Int)= 0.42746896 Iteration 60 RMS(Cart)= 0.00457648 RMS(Int)= 0.42409331 Iteration 61 RMS(Cart)= 0.00450574 RMS(Int)= 0.42066871 Iteration 62 RMS(Cart)= 0.00445481 RMS(Int)= 0.41714420 Iteration 63 RMS(Cart)= 0.00442176 RMS(Int)= 0.41343347 Iteration 64 RMS(Cart)= 0.00440900 RMS(Int)= 0.40934302 Iteration 65 RMS(Cart)= 0.00442825 RMS(Int)= 0.40419998 Iteration 66 RMS(Cart)= 0.00452460 RMS(Int)= 0.38603258 Iteration 67 RMS(Cart)= 0.00555321 RMS(Int)= 0.30797476 Iteration 68 RMS(Cart)= 0.08122110 RMS(Int)= 0.30481358 Iteration 69 RMS(Cart)= 0.01523523 RMS(Int)= 0.26333802 Iteration 70 RMS(Cart)= 0.02263701 RMS(Int)= 0.23996378 Iteration 71 RMS(Cart)= 0.00917973 RMS(Int)= 0.23316224 Iteration 72 RMS(Cart)= 0.00615965 RMS(Int)= 0.22879863 Iteration 73 RMS(Cart)= 0.00533317 RMS(Int)= 0.22504433 Iteration 74 RMS(Cart)= 0.00497195 RMS(Int)= 0.22153515 Iteration 75 RMS(Cart)= 0.00477636 RMS(Int)= 0.21814057 Iteration 76 RMS(Cart)= 0.00465833 RMS(Int)= 0.21479543 Iteration 77 RMS(Cart)= 0.00458355 RMS(Int)= 0.21145706 Iteration 78 RMS(Cart)= 0.00453648 RMS(Int)= 0.20808863 Iteration 79 RMS(Cart)= 0.00450979 RMS(Int)= 0.20464769 Iteration 80 RMS(Cart)= 0.00450073 RMS(Int)= 0.20107036 Iteration 81 RMS(Cart)= 0.00451030 RMS(Int)= 0.19723180 Iteration 82 RMS(Cart)= 0.00454684 RMS(Int)= 0.19279241 Iteration 83 RMS(Cart)= 0.00463573 RMS(Int)= 0.18587127 Iteration 84 RMS(Cart)= 0.00493390 RMS(Int)= 0.50462815 Iteration 85 RMS(Cart)= 0.06563639 RMS(Int)= 0.50289196 Iteration 86 RMS(Cart)= 0.00948649 RMS(Int)= 0.46021439 Iteration 87 RMS(Cart)= 0.01223605 RMS(Int)= 0.44956319 Iteration 88 RMS(Cart)= 0.00593861 RMS(Int)= 0.44495321 Iteration 89 RMS(Cart)= 0.00496146 RMS(Int)= 0.44113543 Iteration 90 RMS(Cart)= 0.00458571 RMS(Int)= 0.43759480 Iteration 91 RMS(Cart)= 0.00439162 RMS(Int)= 0.43417478 Iteration 92 RMS(Cart)= 0.00427626 RMS(Int)= 0.43080241 Iteration 93 RMS(Cart)= 0.00420217 RMS(Int)= 0.42743077 Iteration 94 RMS(Cart)= 0.00415392 RMS(Int)= 0.42401856 Iteration 95 RMS(Cart)= 0.00412547 RMS(Int)= 0.42051553 Iteration 96 RMS(Cart)= 0.00411314 RMS(Int)= 0.41684050 Iteration 97 RMS(Cart)= 0.00411903 RMS(Int)= 0.41281839 Iteration 98 RMS(Cart)= 0.00415328 RMS(Int)= 0.40787723 Iteration 99 RMS(Cart)= 0.00425586 RMS(Int)= 0.39528025 Iteration100 RMS(Cart)= 0.00491796 RMS(Int)= 0.29834798 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 3.65D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01796138 RMS(Int)= 0.61956642 Iteration 2 RMS(Cart)= 0.16159107 RMS(Int)= 0.60523554 Iteration 3 RMS(Cart)= 0.05101243 RMS(Int)= 0.56187161 Iteration 4 RMS(Cart)= 0.04861511 RMS(Int)= 0.51931985 Iteration 5 RMS(Cart)= 0.04497320 RMS(Int)= 0.47732419 Iteration 6 RMS(Cart)= 0.03995643 RMS(Int)= 0.43581331 Iteration 7 RMS(Cart)= 0.03434936 RMS(Int)= 0.39481117 Iteration 8 RMS(Cart)= 0.02996326 RMS(Int)= 0.35455271 Iteration 9 RMS(Cart)= 0.02957941 RMS(Int)= 0.31599953 Iteration 10 RMS(Cart)= 0.03047901 RMS(Int)= 0.28228537 Iteration 11 RMS(Cart)= 0.02437825 RMS(Int)= 0.25975053 Iteration 12 RMS(Cart)= 0.01263906 RMS(Int)= 0.24988296 Iteration 13 RMS(Cart)= 0.00719644 RMS(Int)= 0.24459721 Iteration 14 RMS(Cart)= 0.00567979 RMS(Int)= 0.24045156 Iteration 15 RMS(Cart)= 0.00506905 RMS(Int)= 0.23672821 Iteration 16 RMS(Cart)= 0.00474789 RMS(Int)= 0.23320308 Iteration 17 RMS(Cart)= 0.00455064 RMS(Int)= 0.22977824 Iteration 18 RMS(Cart)= 0.00441833 RMS(Int)= 0.22639905 Iteration 19 RMS(Cart)= 0.00432455 RMS(Int)= 0.22302709 Iteration 20 RMS(Cart)= 0.00425673 RMS(Int)= 0.21962780 Iteration 21 RMS(Cart)= 0.00420847 RMS(Int)= 0.21616076 Iteration 22 RMS(Cart)= 0.00417703 RMS(Int)= 0.21256532 Iteration 23 RMS(Cart)= 0.00416273 RMS(Int)= 0.20872514 Iteration 24 RMS(Cart)= 0.00417267 RMS(Int)= 0.20433456 Iteration 25 RMS(Cart)= 0.00422389 RMS(Int)= 0.19788060 Iteration 26 RMS(Cart)= 0.00442754 RMS(Int)= 0.48834514 Iteration 27 RMS(Cart)= 0.05546962 RMS(Int)= 0.48694288 Iteration 28 RMS(Cart)= 0.00791292 RMS(Int)= 0.44427810 Iteration 29 RMS(Cart)= 0.00986087 RMS(Int)= 0.43441614 Iteration 30 RMS(Cart)= 0.00507136 RMS(Int)= 0.42982998 Iteration 31 RMS(Cart)= 0.00427349 RMS(Int)= 0.42599714 Iteration 32 RMS(Cart)= 0.00395852 RMS(Int)= 0.42243460 Iteration 33 RMS(Cart)= 0.00379296 RMS(Int)= 0.41899146 Iteration 34 RMS(Cart)= 0.00369286 RMS(Int)= 0.41559619 Iteration 35 RMS(Cart)= 0.00362729 RMS(Int)= 0.41220213 Iteration 36 RMS(Cart)= 0.00358360 RMS(Int)= 0.40876745 Iteration 37 RMS(Cart)= 0.00355637 RMS(Int)= 0.40524048 Iteration 38 RMS(Cart)= 0.00354306 RMS(Int)= 0.40153622 Iteration 39 RMS(Cart)= 0.00354561 RMS(Int)= 0.39746722 Iteration 40 RMS(Cart)= 0.00357353 RMS(Int)= 0.39239400 Iteration 41 RMS(Cart)= 0.00366505 RMS(Int)= 0.37630102 Iteration 42 RMS(Cart)= 0.00443846 RMS(Int)= 0.31671120 Iteration 43 RMS(Cart)= 0.06484902 RMS(Int)= 0.31397095 Iteration 44 RMS(Cart)= 0.01174820 RMS(Int)= 0.27159034 Iteration 45 RMS(Cart)= 0.01688651 RMS(Int)= 0.25206444 Iteration 46 RMS(Cart)= 0.00664680 RMS(Int)= 0.24627474 Iteration 47 RMS(Cart)= 0.00494853 RMS(Int)= 0.24209614 Iteration 48 RMS(Cart)= 0.00441390 RMS(Int)= 0.23838844 Iteration 49 RMS(Cart)= 0.00416558 RMS(Int)= 0.23488180 Iteration 50 RMS(Cart)= 0.00402738 RMS(Int)= 0.23146991 Iteration 51 RMS(Cart)= 0.00394338 RMS(Int)= 0.22809549 Iteration 52 RMS(Cart)= 0.00389078 RMS(Int)= 0.22471782 Iteration 53 RMS(Cart)= 0.00385910 RMS(Int)= 0.22129826 Iteration 54 RMS(Cart)= 0.00384360 RMS(Int)= 0.21778780 Iteration 55 RMS(Cart)= 0.00384312 RMS(Int)= 0.21410524 Iteration 56 RMS(Cart)= 0.00386017 RMS(Int)= 0.21007312 Iteration 57 RMS(Cart)= 0.00390572 RMS(Int)= 0.20510339 Iteration 58 RMS(Cart)= 0.00401981 RMS(Int)= 0.19172754 Iteration 59 RMS(Cart)= 0.00151319 RMS(Int)= 0.50037665 Iteration 60 RMS(Cart)= 0.07037250 RMS(Int)= 0.49973028 Iteration 61 RMS(Cart)= 0.00991838 RMS(Int)= 0.45769055 Iteration 62 RMS(Cart)= 0.01829506 RMS(Int)= 0.43748554 Iteration 63 RMS(Cart)= 0.00668425 RMS(Int)= 0.43173779 Iteration 64 RMS(Cart)= 0.00492970 RMS(Int)= 0.42757850 Iteration 65 RMS(Cart)= 0.00437406 RMS(Int)= 0.42387459 Iteration 66 RMS(Cart)= 0.00410596 RMS(Int)= 0.42036395 Iteration 67 RMS(Cart)= 0.00394847 RMS(Int)= 0.41694227 Iteration 68 RMS(Cart)= 0.00384489 RMS(Int)= 0.41355248 Iteration 69 RMS(Cart)= 0.00377276 RMS(Int)= 0.41015292 Iteration 70 RMS(Cart)= 0.00372206 RMS(Int)= 0.40670225 Iteration 71 RMS(Cart)= 0.00368716 RMS(Int)= 0.40314541 Iteration 72 RMS(Cart)= 0.00366693 RMS(Int)= 0.39938598 Iteration 73 RMS(Cart)= 0.00366425 RMS(Int)= 0.39519636 Iteration 74 RMS(Cart)= 0.00369067 RMS(Int)= 0.38969098 Iteration 75 RMS(Cart)= 0.00379991 RMS(Int)= 0.21456654 New curvilinear step failed, DQL= 5.42D+00 SP=-3.49D-01. ITry= 5 IFail=1 DXMaxC= 3.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01496734 RMS(Int)= 0.63129818 Iteration 2 RMS(Cart)= 0.13463309 RMS(Int)= 0.61873352 Iteration 3 RMS(Cart)= 0.04207244 RMS(Int)= 0.57521289 Iteration 4 RMS(Cart)= 0.04119587 RMS(Int)= 0.53224591 Iteration 5 RMS(Cart)= 0.03842870 RMS(Int)= 0.48972032 Iteration 6 RMS(Cart)= 0.03415213 RMS(Int)= 0.44760166 Iteration 7 RMS(Cart)= 0.02926125 RMS(Int)= 0.40596086 Iteration 8 RMS(Cart)= 0.02559657 RMS(Int)= 0.36515903 Iteration 9 RMS(Cart)= 0.02531721 RMS(Int)= 0.32646963 Iteration 10 RMS(Cart)= 0.02532059 RMS(Int)= 0.29354129 Iteration 11 RMS(Cart)= 0.01915478 RMS(Int)= 0.27269231 Iteration 12 RMS(Cart)= 0.00965488 RMS(Int)= 0.26373214 Iteration 13 RMS(Cart)= 0.00580439 RMS(Int)= 0.25860777 Iteration 14 RMS(Cart)= 0.00468828 RMS(Int)= 0.25448668 Iteration 15 RMS(Cart)= 0.00421808 RMS(Int)= 0.25075469 Iteration 16 RMS(Cart)= 0.00396377 RMS(Int)= 0.24720981 Iteration 17 RMS(Cart)= 0.00380518 RMS(Int)= 0.24376084 Iteration 18 RMS(Cart)= 0.00369738 RMS(Int)= 0.24035539 Iteration 19 RMS(Cart)= 0.00362038 RMS(Int)= 0.23695557 Iteration 20 RMS(Cart)= 0.00356434 RMS(Int)= 0.23352616 Iteration 21 RMS(Cart)= 0.00352432 RMS(Int)= 0.23002462 Iteration 22 RMS(Cart)= 0.00349833 RMS(Int)= 0.22638506 Iteration 23 RMS(Cart)= 0.00348762 RMS(Int)= 0.22247624 Iteration 24 RMS(Cart)= 0.00349742 RMS(Int)= 0.21793234 Iteration 25 RMS(Cart)= 0.00354663 RMS(Int)= 0.21058309 Iteration 26 RMS(Cart)= 0.00376644 RMS(Int)= 0.47858637 Iteration 27 RMS(Cart)= 0.05141255 RMS(Int)= 0.47700028 Iteration 28 RMS(Cart)= 0.00736376 RMS(Int)= 0.43374790 Iteration 29 RMS(Cart)= 0.01087470 RMS(Int)= 0.42053173 Iteration 30 RMS(Cart)= 0.00473928 RMS(Int)= 0.41556662 Iteration 31 RMS(Cart)= 0.00383391 RMS(Int)= 0.41159079 Iteration 32 RMS(Cart)= 0.00349617 RMS(Int)= 0.40794945 Iteration 33 RMS(Cart)= 0.00332078 RMS(Int)= 0.40445728 Iteration 34 RMS(Cart)= 0.00321365 RMS(Int)= 0.40103180 Iteration 35 RMS(Cart)= 0.00314086 RMS(Int)= 0.39762294 Iteration 36 RMS(Cart)= 0.00309119 RMS(Int)= 0.39418969 Iteration 37 RMS(Cart)= 0.00305581 RMS(Int)= 0.39068600 Iteration 38 RMS(Cart)= 0.00303265 RMS(Int)= 0.38704272 Iteration 39 RMS(Cart)= 0.00302209 RMS(Int)= 0.38312263 Iteration 40 RMS(Cart)= 0.00302894 RMS(Int)= 0.37853680 Iteration 41 RMS(Cart)= 0.00307189 RMS(Int)= 0.37080139 Iteration 42 RMS(Cart)= 0.00328064 RMS(Int)= 0.31885367 Iteration 43 RMS(Cart)= 0.04545259 RMS(Int)= 0.31717153 Iteration 44 RMS(Cart)= 0.00787407 RMS(Int)= 0.27436720 Iteration 45 RMS(Cart)= 0.00858994 RMS(Int)= 0.26353973 Iteration 46 RMS(Cart)= 0.00433171 RMS(Int)= 0.25880047 Iteration 47 RMS(Cart)= 0.00364059 RMS(Int)= 0.25489754 Iteration 48 RMS(Cart)= 0.00338129 RMS(Int)= 0.25129247 Iteration 49 RMS(Cart)= 0.00325331 RMS(Int)= 0.24782182 Iteration 50 RMS(Cart)= 0.00318211 RMS(Int)= 0.24441012 Iteration 51 RMS(Cart)= 0.00314112 RMS(Int)= 0.24100999 Iteration 52 RMS(Cart)= 0.00311892 RMS(Int)= 0.23758111 Iteration 53 RMS(Cart)= 0.00311043 RMS(Int)= 0.23407669 Iteration 54 RMS(Cart)= 0.00311400 RMS(Int)= 0.23042439 Iteration 55 RMS(Cart)= 0.00313107 RMS(Int)= 0.22647640 Iteration 56 RMS(Cart)= 0.00316824 RMS(Int)= 0.22179458 Iteration 57 RMS(Cart)= 0.00325316 RMS(Int)= 0.21307948 Iteration 58 RMS(Cart)= 0.00357841 RMS(Int)= 0.47791664 Iteration 59 RMS(Cart)= 0.05045119 RMS(Int)= 0.47605165 Iteration 60 RMS(Cart)= 0.00730235 RMS(Int)= 0.43278928 Iteration 61 RMS(Cart)= 0.01032514 RMS(Int)= 0.42032805 Iteration 62 RMS(Cart)= 0.00465080 RMS(Int)= 0.41543394 Iteration 63 RMS(Cart)= 0.00379393 RMS(Int)= 0.41147961 Iteration 64 RMS(Cart)= 0.00346953 RMS(Int)= 0.40784809 Iteration 65 RMS(Cart)= 0.00330025 RMS(Int)= 0.40436074 Iteration 66 RMS(Cart)= 0.00319664 RMS(Int)= 0.40093717 Iteration 67 RMS(Cart)= 0.00312579 RMS(Int)= 0.39752799 Iteration 68 RMS(Cart)= 0.00307843 RMS(Int)= 0.39409211 Iteration 69 RMS(Cart)= 0.00304457 RMS(Int)= 0.39058265 Iteration 70 RMS(Cart)= 0.00302281 RMS(Int)= 0.38692812 Iteration 71 RMS(Cart)= 0.00301374 RMS(Int)= 0.38298417 Iteration 72 RMS(Cart)= 0.00302250 RMS(Int)= 0.37832999 Iteration 73 RMS(Cart)= 0.00306970 RMS(Int)= 0.36999821 Iteration 74 RMS(Cart)= 0.00330698 RMS(Int)= 0.32035368 Iteration 75 RMS(Cart)= 0.04652544 RMS(Int)= 0.31851400 Iteration 76 RMS(Cart)= 0.00808547 RMS(Int)= 0.27563925 Iteration 77 RMS(Cart)= 0.00926476 RMS(Int)= 0.26382991 Iteration 78 RMS(Cart)= 0.00444494 RMS(Int)= 0.25899799 Iteration 79 RMS(Cart)= 0.00369553 RMS(Int)= 0.25506484 Iteration 80 RMS(Cart)= 0.00341868 RMS(Int)= 0.25144575 Iteration 81 RMS(Cart)= 0.00328250 RMS(Int)= 0.24796819 Iteration 82 RMS(Cart)= 0.00320641 RMS(Int)= 0.24455380 Iteration 83 RMS(Cart)= 0.00316201 RMS(Int)= 0.24115433 Iteration 84 RMS(Cart)= 0.00313716 RMS(Int)= 0.23772962 Iteration 85 RMS(Cart)= 0.00312638 RMS(Int)= 0.23423423 Iteration 86 RMS(Cart)= 0.00312777 RMS(Int)= 0.23059953 Iteration 87 RMS(Cart)= 0.00314244 RMS(Int)= 0.22668899 Iteration 88 RMS(Cart)= 0.00317642 RMS(Int)= 0.22211531 Iteration 89 RMS(Cart)= 0.00325152 RMS(Int)= 0.21440379 Iteration 90 RMS(Cart)= 0.00351195 RMS(Int)= 0.47554565 Iteration 91 RMS(Cart)= 0.04851636 RMS(Int)= 0.47392985 Iteration 92 RMS(Cart)= 0.00699464 RMS(Int)= 0.43063946 Iteration 93 RMS(Cart)= 0.00908680 RMS(Int)= 0.41985612 Iteration 94 RMS(Cart)= 0.00446548 RMS(Int)= 0.41511388 Iteration 95 RMS(Cart)= 0.00370923 RMS(Int)= 0.41120801 Iteration 96 RMS(Cart)= 0.00341358 RMS(Int)= 0.40759824 Iteration 97 RMS(Cart)= 0.00325729 RMS(Int)= 0.40412143 Iteration 98 RMS(Cart)= 0.00316123 RMS(Int)= 0.40070182 Iteration 99 RMS(Cart)= 0.00309554 RMS(Int)= 0.39729147 Iteration100 RMS(Cart)= 0.00305194 RMS(Int)= 0.39384899 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 2.34D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01205131 RMS(Int)= 0.64309352 Iteration 2 RMS(Cart)= 0.10764122 RMS(Int)= 0.63224090 Iteration 3 RMS(Cart)= 0.03316043 RMS(Int)= 0.58881875 Iteration 4 RMS(Cart)= 0.03344580 RMS(Int)= 0.54549661 Iteration 5 RMS(Cart)= 0.03145705 RMS(Int)= 0.50251161 Iteration 6 RMS(Cart)= 0.02795923 RMS(Int)= 0.45987279 Iteration 7 RMS(Cart)= 0.02387903 RMS(Int)= 0.41771088 Iteration 8 RMS(Cart)= 0.02093828 RMS(Int)= 0.37652082 Iteration 9 RMS(Cart)= 0.02065631 RMS(Int)= 0.33784831 Iteration 10 RMS(Cart)= 0.02008490 RMS(Int)= 0.30570136 Iteration 11 RMS(Cart)= 0.01453524 RMS(Int)= 0.28619304 Iteration 12 RMS(Cart)= 0.00723711 RMS(Int)= 0.27783887 Iteration 13 RMS(Cart)= 0.00453610 RMS(Int)= 0.27282094 Iteration 14 RMS(Cart)= 0.00372349 RMS(Int)= 0.26871492 Iteration 15 RMS(Cart)= 0.00336946 RMS(Int)= 0.26497478 Iteration 16 RMS(Cart)= 0.00317434 RMS(Int)= 0.26141396 Iteration 17 RMS(Cart)= 0.00305105 RMS(Int)= 0.25794594 Iteration 18 RMS(Cart)= 0.00296651 RMS(Int)= 0.25451990 Iteration 19 RMS(Cart)= 0.00290579 RMS(Int)= 0.25109818 Iteration 20 RMS(Cart)= 0.00286141 RMS(Int)= 0.24764487 Iteration 21 RMS(Cart)= 0.00282983 RMS(Int)= 0.24411545 Iteration 22 RMS(Cart)= 0.00280962 RMS(Int)= 0.24043902 Iteration 23 RMS(Cart)= 0.00280145 RMS(Int)= 0.23646976 Iteration 24 RMS(Cart)= 0.00281130 RMS(Int)= 0.23177736 Iteration 25 RMS(Cart)= 0.00285735 RMS(Int)= 0.22326069 Iteration 26 RMS(Cart)= 0.00309073 RMS(Int)= 0.46672930 Iteration 27 RMS(Cart)= 0.04354934 RMS(Int)= 0.46497301 Iteration 28 RMS(Cart)= 0.00626089 RMS(Int)= 0.42148471 Iteration 29 RMS(Cart)= 0.00993807 RMS(Int)= 0.40633902 Iteration 30 RMS(Cart)= 0.00408296 RMS(Int)= 0.40110151 Iteration 31 RMS(Cart)= 0.00321680 RMS(Int)= 0.39702238 Iteration 32 RMS(Cart)= 0.00290433 RMS(Int)= 0.39332350 Iteration 33 RMS(Cart)= 0.00274310 RMS(Int)= 0.38979298 Iteration 34 RMS(Cart)= 0.00264433 RMS(Int)= 0.38634130 Iteration 35 RMS(Cart)= 0.00257684 RMS(Int)= 0.38291584 Iteration 36 RMS(Cart)= 0.00252882 RMS(Int)= 0.37947549 Iteration 37 RMS(Cart)= 0.00249357 RMS(Int)= 0.37597643 Iteration 38 RMS(Cart)= 0.00246854 RMS(Int)= 0.37235622 Iteration 39 RMS(Cart)= 0.00245351 RMS(Int)= 0.36849755 Iteration 40 RMS(Cart)= 0.00245130 RMS(Int)= 0.36409474 Iteration 41 RMS(Cart)= 0.00247305 RMS(Int)= 0.35763053 Iteration 42 RMS(Cart)= 0.00257985 RMS(Int)= 0.32682531 Iteration 43 RMS(Cart)= 0.03250155 RMS(Int)= 0.32577652 Iteration 44 RMS(Cart)= 0.00551009 RMS(Int)= 0.28277746 Iteration 45 RMS(Cart)= 0.00449105 RMS(Int)= 0.27611300 Iteration 46 RMS(Cart)= 0.00308916 RMS(Int)= 0.27180367 Iteration 47 RMS(Cart)= 0.00274772 RMS(Int)= 0.26803198 Iteration 48 RMS(Cart)= 0.00260362 RMS(Int)= 0.26447347 Iteration 49 RMS(Cart)= 0.00253048 RMS(Int)= 0.26101326 Iteration 50 RMS(Cart)= 0.00249044 RMS(Int)= 0.25759028 Iteration 51 RMS(Cart)= 0.00246910 RMS(Int)= 0.25416081 Iteration 52 RMS(Cart)= 0.00246017 RMS(Int)= 0.25068173 Iteration 53 RMS(Cart)= 0.00246109 RMS(Int)= 0.24709510 Iteration 54 RMS(Cart)= 0.00247180 RMS(Int)= 0.24329749 Iteration 55 RMS(Cart)= 0.00249537 RMS(Int)= 0.23903641 Iteration 56 RMS(Cart)= 0.00254274 RMS(Int)= 0.23324405 Iteration 57 RMS(Cart)= 0.00266233 RMS(Int)= 0.43233764 Iteration 58 RMS(Cart)= 0.01777668 RMS(Int)= 0.43163269 Iteration 59 RMS(Cart)= 0.00260586 RMS(Int)= 0.38787698 Iteration 60 RMS(Cart)= 0.00235984 RMS(Int)= 0.38445225 Iteration 61 RMS(Cart)= 0.00233080 RMS(Int)= 0.38100495 Iteration 62 RMS(Cart)= 0.00231230 RMS(Int)= 0.37748644 Iteration 63 RMS(Cart)= 0.00230358 RMS(Int)= 0.37382322 Iteration 64 RMS(Cart)= 0.00230268 RMS(Int)= 0.36986786 Iteration 65 RMS(Cart)= 0.00231684 RMS(Int)= 0.36518286 Iteration 66 RMS(Cart)= 0.00236171 RMS(Int)= 0.35650646 Iteration 67 RMS(Cart)= 0.00256893 RMS(Int)= 0.33353217 Iteration 68 RMS(Cart)= 0.03644142 RMS(Int)= 0.33178527 Iteration 69 RMS(Cart)= 0.00619914 RMS(Int)= 0.28832404 Iteration 70 RMS(Cart)= 0.00670070 RMS(Int)= 0.27792432 Iteration 71 RMS(Cart)= 0.00349553 RMS(Int)= 0.27316347 Iteration 72 RMS(Cart)= 0.00294535 RMS(Int)= 0.26923216 Iteration 73 RMS(Cart)= 0.00273613 RMS(Int)= 0.26560005 Iteration 74 RMS(Cart)= 0.00263189 RMS(Int)= 0.26210462 Iteration 75 RMS(Cart)= 0.00257333 RMS(Int)= 0.25867022 Iteration 76 RMS(Cart)= 0.00253913 RMS(Int)= 0.25524918 Iteration 77 RMS(Cart)= 0.00252013 RMS(Int)= 0.25180080 Iteration 78 RMS(Cart)= 0.00251222 RMS(Int)= 0.24827774 Iteration 79 RMS(Cart)= 0.00251409 RMS(Int)= 0.24460651 Iteration 80 RMS(Cart)= 0.00252692 RMS(Int)= 0.24063619 Iteration 81 RMS(Cart)= 0.00255620 RMS(Int)= 0.23591453 Iteration 82 RMS(Cart)= 0.00262364 RMS(Int)= 0.22689183 Iteration 83 RMS(Cart)= 0.00289925 RMS(Int)= 0.46350570 Iteration 84 RMS(Cart)= 0.04106721 RMS(Int)= 0.46168895 Iteration 85 RMS(Cart)= 0.00593571 RMS(Int)= 0.41817669 Iteration 86 RMS(Cart)= 0.00845044 RMS(Int)= 0.40557023 Iteration 87 RMS(Cart)= 0.00381530 RMS(Int)= 0.40060429 Iteration 88 RMS(Cart)= 0.00309962 RMS(Int)= 0.39660795 Iteration 89 RMS(Cart)= 0.00282776 RMS(Int)= 0.39294541 Iteration 90 RMS(Cart)= 0.00268484 RMS(Int)= 0.38943336 Iteration 91 RMS(Cart)= 0.00259645 RMS(Int)= 0.38598971 Iteration 92 RMS(Cart)= 0.00253583 RMS(Int)= 0.38256441 Iteration 93 RMS(Cart)= 0.00249309 RMS(Int)= 0.37911634 Iteration 94 RMS(Cart)= 0.00246216 RMS(Int)= 0.37559919 Iteration 95 RMS(Cart)= 0.00244106 RMS(Int)= 0.37194327 Iteration 96 RMS(Cart)= 0.00243010 RMS(Int)= 0.36800984 Iteration 97 RMS(Cart)= 0.00243311 RMS(Int)= 0.36340330 Iteration 98 RMS(Cart)= 0.00246422 RMS(Int)= 0.35554636 Iteration 99 RMS(Cart)= 0.00263417 RMS(Int)= 0.33364195 Iteration100 RMS(Cart)= 0.03650021 RMS(Int)= 0.33203060 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 2.33D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00927030 RMS(Int)= 0.65497363 Iteration 2 RMS(Cart)= 0.08058287 RMS(Int)= 0.64572194 Iteration 3 RMS(Cart)= 0.02454311 RMS(Int)= 0.60243938 Iteration 4 RMS(Cart)= 0.02540585 RMS(Int)= 0.55883256 Iteration 5 RMS(Cart)= 0.02406612 RMS(Int)= 0.51547231 Iteration 6 RMS(Cart)= 0.02138187 RMS(Int)= 0.47241729 Iteration 7 RMS(Cart)= 0.01820940 RMS(Int)= 0.42986656 Iteration 8 RMS(Cart)= 0.01599991 RMS(Int)= 0.38844449 Iteration 9 RMS(Cart)= 0.01570159 RMS(Int)= 0.34991059 Iteration 10 RMS(Cart)= 0.01488490 RMS(Int)= 0.31850039 Iteration 11 RMS(Cart)= 0.01040377 RMS(Int)= 0.30005626 Iteration 12 RMS(Cart)= 0.00516224 RMS(Int)= 0.29212330 Iteration 13 RMS(Cart)= 0.00333932 RMS(Int)= 0.28718169 Iteration 14 RMS(Cart)= 0.00277385 RMS(Int)= 0.28308695 Iteration 15 RMS(Cart)= 0.00252112 RMS(Int)= 0.27934110 Iteration 16 RMS(Cart)= 0.00237976 RMS(Int)= 0.27576859 Iteration 17 RMS(Cart)= 0.00228970 RMS(Int)= 0.27228641 Iteration 18 RMS(Cart)= 0.00222763 RMS(Int)= 0.26884485 Iteration 19 RMS(Cart)= 0.00218290 RMS(Int)= 0.26540636 Iteration 20 RMS(Cart)= 0.00215021 RMS(Int)= 0.26193433 Iteration 21 RMS(Cart)= 0.00212698 RMS(Int)= 0.25838231 Iteration 22 RMS(Cart)= 0.00211227 RMS(Int)= 0.25467462 Iteration 23 RMS(Cart)= 0.00210723 RMS(Int)= 0.25065087 Iteration 24 RMS(Cart)= 0.00211617 RMS(Int)= 0.24581248 Iteration 25 RMS(Cart)= 0.00215418 RMS(Int)= 0.23567658 Iteration 26 RMS(Cart)= 0.00240572 RMS(Int)= 0.45461116 Iteration 27 RMS(Cart)= 0.03426198 RMS(Int)= 0.45267687 Iteration 28 RMS(Cart)= 0.00494646 RMS(Int)= 0.40898427 Iteration 29 RMS(Cart)= 0.00825870 RMS(Int)= 0.39219800 Iteration 30 RMS(Cart)= 0.00328572 RMS(Int)= 0.38667601 Iteration 31 RMS(Cart)= 0.00251962 RMS(Int)= 0.38249833 Iteration 32 RMS(Cart)= 0.00225251 RMS(Int)= 0.37874403 Iteration 33 RMS(Cart)= 0.00211638 RMS(Int)= 0.37517806 Iteration 34 RMS(Cart)= 0.00203119 RMS(Int)= 0.37170184 Iteration 35 RMS(Cart)= 0.00197570 RMS(Int)= 0.36826115 Iteration 36 RMS(Cart)= 0.00193408 RMS(Int)= 0.36481387 Iteration 37 RMS(Cart)= 0.00190281 RMS(Int)= 0.36131784 Iteration 38 RMS(Cart)= 0.00187958 RMS(Int)= 0.35771573 Iteration 39 RMS(Cart)= 0.00186387 RMS(Int)= 0.35390493 Iteration 40 RMS(Cart)= 0.00185725 RMS(Int)= 0.34963589 Iteration 41 RMS(Cart)= 0.00186618 RMS(Int)= 0.34386650 Iteration 42 RMS(Cart)= 0.00192147 RMS(Int)= 0.31548305 Iteration 43 RMS(Cart)= 0.01062670 RMS(Int)= 0.31475726 Iteration 44 RMS(Cart)= 0.00160168 RMS(Int)= 0.27091011 Iteration 45 RMS(Cart)= 0.00175637 RMS(Int)= 0.26743269 Iteration 46 RMS(Cart)= 0.00176110 RMS(Int)= 0.26386181 Iteration 47 RMS(Cart)= 0.00177542 RMS(Int)= 0.26010313 Iteration 48 RMS(Cart)= 0.00179674 RMS(Int)= 0.25594215 Iteration 49 RMS(Cart)= 0.00183408 RMS(Int)= 0.25057221 Iteration 50 RMS(Cart)= 0.00191420 RMS(Int)= 0.20380919 Iteration 51 RMS(Cart)= 0.00110994 RMS(Int)= 0.48790981 Iteration 52 RMS(Cart)= 0.05324670 RMS(Int)= 0.48723002 Iteration 53 RMS(Cart)= 0.00770408 RMS(Int)= 0.44466869 Iteration 54 RMS(Cart)= 0.01533277 RMS(Int)= 0.41120128 Iteration 55 RMS(Cart)= 0.00972137 RMS(Int)= 0.39448530 Iteration 56 RMS(Cart)= 0.00432909 RMS(Int)= 0.38791169 Iteration 57 RMS(Cart)= 0.00301882 RMS(Int)= 0.38338841 Iteration 58 RMS(Cart)= 0.00258961 RMS(Int)= 0.37947236 Iteration 59 RMS(Cart)= 0.00238012 RMS(Int)= 0.37581965 Iteration 60 RMS(Cart)= 0.00225320 RMS(Int)= 0.37229771 Iteration 61 RMS(Cart)= 0.00216651 RMS(Int)= 0.36883965 Iteration 62 RMS(Cart)= 0.00210276 RMS(Int)= 0.36540118 Iteration 63 RMS(Cart)= 0.00205325 RMS(Int)= 0.36194457 Iteration 64 RMS(Cart)= 0.00201410 RMS(Int)= 0.35842730 Iteration 65 RMS(Cart)= 0.00198343 RMS(Int)= 0.35478671 Iteration 66 RMS(Cart)= 0.00196094 RMS(Int)= 0.35090305 Iteration 67 RMS(Cart)= 0.00194898 RMS(Int)= 0.34645998 Iteration 68 RMS(Cart)= 0.00195573 RMS(Int)= 0.33983990 Iteration 69 RMS(Cart)= 0.00203012 RMS(Int)= 0.34507834 Iteration 70 RMS(Cart)= 0.02631474 RMS(Int)= 0.34401166 Iteration 71 RMS(Cart)= 0.00448946 RMS(Int)= 0.30076037 Iteration 72 RMS(Cart)= 0.00433239 RMS(Int)= 0.29188916 Iteration 73 RMS(Cart)= 0.00250024 RMS(Int)= 0.28727548 Iteration 74 RMS(Cart)= 0.00215161 RMS(Int)= 0.28338161 Iteration 75 RMS(Cart)= 0.00201485 RMS(Int)= 0.27975772 Iteration 76 RMS(Cart)= 0.00194633 RMS(Int)= 0.27625808 Iteration 77 RMS(Cart)= 0.00190824 RMS(Int)= 0.27281213 Iteration 78 RMS(Cart)= 0.00188671 RMS(Int)= 0.26937339 Iteration 79 RMS(Cart)= 0.00187572 RMS(Int)= 0.26590001 Iteration 80 RMS(Cart)= 0.00187265 RMS(Int)= 0.26234041 Iteration 81 RMS(Cart)= 0.00187690 RMS(Int)= 0.25860983 Iteration 82 RMS(Cart)= 0.00188989 RMS(Int)= 0.25452155 Iteration 83 RMS(Cart)= 0.00191732 RMS(Int)= 0.24943949 Iteration 84 RMS(Cart)= 0.00198068 RMS(Int)= 0.23349470 Iteration 85 RMS(Cart)= 0.00078542 RMS(Int)= 0.45720525 Iteration 86 RMS(Cart)= 0.03695396 RMS(Int)= 0.45681431 Iteration 87 RMS(Cart)= 0.00513977 RMS(Int)= 0.41388215 Iteration 88 RMS(Cart)= 0.00961732 RMS(Int)= 0.39352445 Iteration 89 RMS(Cart)= 0.00363385 RMS(Int)= 0.38745833 Iteration 90 RMS(Cart)= 0.00263619 RMS(Int)= 0.38314170 Iteration 91 RMS(Cart)= 0.00231793 RMS(Int)= 0.37932958 Iteration 92 RMS(Cart)= 0.00216227 RMS(Int)= 0.37573506 Iteration 93 RMS(Cart)= 0.00206853 RMS(Int)= 0.37224559 Iteration 94 RMS(Cart)= 0.00200511 RMS(Int)= 0.36880103 Iteration 95 RMS(Cart)= 0.00195912 RMS(Int)= 0.36535869 Iteration 96 RMS(Cart)= 0.00192445 RMS(Int)= 0.36187795 Iteration 97 RMS(Cart)= 0.00189826 RMS(Int)= 0.35830694 Iteration 98 RMS(Cart)= 0.00187964 RMS(Int)= 0.35455846 Iteration 99 RMS(Cart)= 0.00186953 RMS(Int)= 0.35043696 Iteration100 RMS(Cart)= 0.00187243 RMS(Int)= 0.34525707 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00617655 RMS(Int)= 0.66689546 Iteration 2 RMS(Cart)= 0.05371843 RMS(Int)= 0.65936775 Iteration 3 RMS(Cart)= 0.01613033 RMS(Int)= 0.61627535 Iteration 4 RMS(Cart)= 0.01709151 RMS(Int)= 0.57245800 Iteration 5 RMS(Cart)= 0.01630197 RMS(Int)= 0.52881504 Iteration 6 RMS(Cart)= 0.01447934 RMS(Int)= 0.48545676 Iteration 7 RMS(Cart)= 0.01230414 RMS(Int)= 0.44265503 Iteration 8 RMS(Cart)= 0.01082587 RMS(Int)= 0.40113661 Iteration 9 RMS(Cart)= 0.01054657 RMS(Int)= 0.36279470 Iteration 10 RMS(Cart)= 0.00979625 RMS(Int)= 0.33196621 Iteration 11 RMS(Cart)= 0.00668481 RMS(Int)= 0.31425247 Iteration 12 RMS(Cart)= 0.00332325 RMS(Int)= 0.30657685 Iteration 13 RMS(Cart)= 0.00219448 RMS(Int)= 0.30168208 Iteration 14 RMS(Cart)= 0.00183660 RMS(Int)= 0.29759371 Iteration 15 RMS(Cart)= 0.00167576 RMS(Int)= 0.29384532 Iteration 16 RMS(Cart)= 0.00158411 RMS(Int)= 0.29026551 Iteration 17 RMS(Cart)= 0.00152401 RMS(Int)= 0.28677340 Iteration 18 RMS(Cart)= 0.00148357 RMS(Int)= 0.28332080 Iteration 19 RMS(Cart)= 0.00145441 RMS(Int)= 0.27987015 Iteration 20 RMS(Cart)= 0.00143315 RMS(Int)= 0.27638417 Iteration 21 RMS(Cart)= 0.00141795 RMS(Int)= 0.27281468 Iteration 22 RMS(Cart)= 0.00140893 RMS(Int)= 0.26908174 Iteration 23 RMS(Cart)= 0.00140620 RMS(Int)= 0.26501170 Iteration 24 RMS(Cart)= 0.00141338 RMS(Int)= 0.26003857 Iteration 25 RMS(Cart)= 0.00144295 RMS(Int)= 0.24769236 Iteration 26 RMS(Cart)= 0.00165359 RMS(Int)= 0.44270421 Iteration 27 RMS(Cart)= 0.02393853 RMS(Int)= 0.44060844 Iteration 28 RMS(Cart)= 0.00346483 RMS(Int)= 0.39675556 Iteration 29 RMS(Cart)= 0.00606800 RMS(Int)= 0.37824226 Iteration 30 RMS(Cart)= 0.00236785 RMS(Int)= 0.37236764 Iteration 31 RMS(Cart)= 0.00175652 RMS(Int)= 0.36807878 Iteration 32 RMS(Cart)= 0.00155301 RMS(Int)= 0.36427061 Iteration 33 RMS(Cart)= 0.00144958 RMS(Int)= 0.36066913 Iteration 34 RMS(Cart)= 0.00138774 RMS(Int)= 0.35717112 Iteration 35 RMS(Cart)= 0.00134433 RMS(Int)= 0.35371680 Iteration 36 RMS(Cart)= 0.00131231 RMS(Int)= 0.35026413 Iteration 37 RMS(Cart)= 0.00128885 RMS(Int)= 0.34677226 Iteration 38 RMS(Cart)= 0.00127040 RMS(Int)= 0.34318845 Iteration 39 RMS(Cart)= 0.00125708 RMS(Int)= 0.33942292 Iteration 40 RMS(Cart)= 0.00124945 RMS(Int)= 0.33527147 Iteration 41 RMS(Cart)= 0.00125110 RMS(Int)= 0.32999684 Iteration 42 RMS(Cart)= 0.00127577 RMS(Int)= 0.30408424 Iteration 43 RMS(Cart)= 0.00056028 RMS(Int)= 0.38692569 Iteration 44 RMS(Cart)= 0.02608836 RMS(Int)= 0.38624374 Iteration 45 RMS(Cart)= 0.00490466 RMS(Int)= 0.34344703 Iteration 46 RMS(Cart)= 0.00720228 RMS(Int)= 0.31603872 Iteration 47 RMS(Cart)= 0.00335343 RMS(Int)= 0.30711619 Iteration 48 RMS(Cart)= 0.00199247 RMS(Int)= 0.30219464 Iteration 49 RMS(Cart)= 0.00166182 RMS(Int)= 0.29814336 Iteration 50 RMS(Cart)= 0.00152456 RMS(Int)= 0.29442543 Iteration 51 RMS(Cart)= 0.00145161 RMS(Int)= 0.29086753 Iteration 52 RMS(Cart)= 0.00140721 RMS(Int)= 0.28738877 Iteration 53 RMS(Cart)= 0.00137806 RMS(Int)= 0.28393991 Iteration 54 RMS(Cart)= 0.00135885 RMS(Int)= 0.28048172 Iteration 55 RMS(Cart)= 0.00134640 RMS(Int)= 0.27697264 Iteration 56 RMS(Cart)= 0.00133940 RMS(Int)= 0.27335453 Iteration 57 RMS(Cart)= 0.00133765 RMS(Int)= 0.26952130 Iteration 58 RMS(Cart)= 0.00134347 RMS(Int)= 0.26521011 Iteration 59 RMS(Cart)= 0.00136167 RMS(Int)= 0.25927439 Iteration 60 RMS(Cart)= 0.00141601 RMS(Int)= 0.41290535 Iteration 61 RMS(Cart)= 0.01311415 RMS(Int)= 0.41231720 Iteration 62 RMS(Cart)= 0.00187300 RMS(Int)= 0.36855940 Iteration 63 RMS(Cart)= 0.00138019 RMS(Int)= 0.36480103 Iteration 64 RMS(Cart)= 0.00130324 RMS(Int)= 0.36123442 Iteration 65 RMS(Cart)= 0.00125997 RMS(Int)= 0.35775587 Iteration 66 RMS(Cart)= 0.00123088 RMS(Int)= 0.35430677 Iteration 67 RMS(Cart)= 0.00120915 RMS(Int)= 0.35084363 Iteration 68 RMS(Cart)= 0.00119604 RMS(Int)= 0.34731958 Iteration 69 RMS(Cart)= 0.00118622 RMS(Int)= 0.34366799 Iteration 70 RMS(Cart)= 0.00118165 RMS(Int)= 0.33975894 Iteration 71 RMS(Cart)= 0.00118357 RMS(Int)= 0.33523715 Iteration 72 RMS(Cart)= 0.00119927 RMS(Int)= 0.32804365 Iteration 73 RMS(Cart)= 0.00126919 RMS(Int)= 0.35906714 Iteration 74 RMS(Cart)= 0.01713739 RMS(Int)= 0.35781253 Iteration 75 RMS(Cart)= 0.00288393 RMS(Int)= 0.31410037 Iteration 76 RMS(Cart)= 0.00265091 RMS(Int)= 0.30611895 Iteration 77 RMS(Cart)= 0.00164028 RMS(Int)= 0.30159259 Iteration 78 RMS(Cart)= 0.00143087 RMS(Int)= 0.29771455 Iteration 79 RMS(Cart)= 0.00134424 RMS(Int)= 0.29408975 Iteration 80 RMS(Cart)= 0.00130001 RMS(Int)= 0.29058320 Iteration 81 RMS(Cart)= 0.00127526 RMS(Int)= 0.28712737 Iteration 82 RMS(Cart)= 0.00126115 RMS(Int)= 0.28367644 Iteration 83 RMS(Cart)= 0.00125385 RMS(Int)= 0.28018802 Iteration 84 RMS(Cart)= 0.00125227 RMS(Int)= 0.27660842 Iteration 85 RMS(Cart)= 0.00125557 RMS(Int)= 0.27284719 Iteration 86 RMS(Cart)= 0.00126493 RMS(Int)= 0.26869873 Iteration 87 RMS(Cart)= 0.00128461 RMS(Int)= 0.26341699 Iteration 88 RMS(Cart)= 0.00133193 RMS(Int)= 0.23566217 Iteration 89 RMS(Cart)= 0.00062912 RMS(Int)= 0.45542620 Iteration 90 RMS(Cart)= 0.02935300 RMS(Int)= 0.45480259 Iteration 91 RMS(Cart)= 0.00412927 RMS(Int)= 0.41192593 Iteration 92 RMS(Cart)= 0.00846627 RMS(Int)= 0.38458310 Iteration 93 RMS(Cart)= 0.00373333 RMS(Int)= 0.37538430 Iteration 94 RMS(Cart)= 0.00212686 RMS(Int)= 0.37041985 Iteration 95 RMS(Cart)= 0.00174158 RMS(Int)= 0.36634373 Iteration 96 RMS(Cart)= 0.00157646 RMS(Int)= 0.36261574 Iteration 97 RMS(Cart)= 0.00148543 RMS(Int)= 0.35905436 Iteration 98 RMS(Cart)= 0.00142247 RMS(Int)= 0.35557237 Iteration 99 RMS(Cart)= 0.00137856 RMS(Int)= 0.35212210 Iteration100 RMS(Cart)= 0.00134507 RMS(Int)= 0.34866429 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 8.41D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00308911 RMS(Int)= 0.67886600 Iteration 2 RMS(Cart)= 0.02685626 RMS(Int)= 0.67316197 Iteration 3 RMS(Cart)= 0.00795486 RMS(Int)= 0.63029284 Iteration 4 RMS(Cart)= 0.00857232 RMS(Int)= 0.58634513 Iteration 5 RMS(Cart)= 0.00822467 RMS(Int)= 0.54252477 Iteration 6 RMS(Cart)= 0.00730345 RMS(Int)= 0.49899051 Iteration 7 RMS(Cart)= 0.00619650 RMS(Int)= 0.45607498 Iteration 8 RMS(Cart)= 0.00545634 RMS(Int)= 0.41457506 Iteration 9 RMS(Cart)= 0.00527378 RMS(Int)= 0.37643305 Iteration 10 RMS(Cart)= 0.00482522 RMS(Int)= 0.34599241 Iteration 11 RMS(Cart)= 0.00324855 RMS(Int)= 0.32869527 Iteration 12 RMS(Cart)= 0.00161318 RMS(Int)= 0.32119616 Iteration 13 RMS(Cart)= 0.00108309 RMS(Int)= 0.31632120 Iteration 14 RMS(Cart)= 0.00091042 RMS(Int)= 0.31224311 Iteration 15 RMS(Cart)= 0.00083164 RMS(Int)= 0.30849268 Iteration 16 RMS(Cart)= 0.00078685 RMS(Int)= 0.30490791 Iteration 17 RMS(Cart)= 0.00075815 RMS(Int)= 0.30141001 Iteration 18 RMS(Cart)= 0.00073836 RMS(Int)= 0.29795057 Iteration 19 RMS(Cart)= 0.00072414 RMS(Int)= 0.29449195 Iteration 20 RMS(Cart)= 0.00071388 RMS(Int)= 0.29099621 Iteration 21 RMS(Cart)= 0.00070563 RMS(Int)= 0.28741456 Iteration 22 RMS(Cart)= 0.00070143 RMS(Int)= 0.28366317 Iteration 23 RMS(Cart)= 0.00070105 RMS(Int)= 0.27955676 Iteration 24 RMS(Cart)= 0.00070468 RMS(Int)= 0.27447231 Iteration 25 RMS(Cart)= 0.00071946 RMS(Int)= 0.25950699 Iteration 26 RMS(Cart)= 0.00083100 RMS(Int)= 0.43092606 Iteration 27 RMS(Cart)= 0.01251124 RMS(Int)= 0.42875736 Iteration 28 RMS(Cart)= 0.00181018 RMS(Int)= 0.38479889 Iteration 29 RMS(Cart)= 0.00331078 RMS(Int)= 0.36451602 Iteration 30 RMS(Cart)= 0.00128793 RMS(Int)= 0.35819013 Iteration 31 RMS(Cart)= 0.00091686 RMS(Int)= 0.35377170 Iteration 32 RMS(Cart)= 0.00079954 RMS(Int)= 0.34990517 Iteration 33 RMS(Cart)= 0.00074262 RMS(Int)= 0.34627326 Iteration 34 RMS(Cart)= 0.00070671 RMS(Int)= 0.34275421 Iteration 35 RMS(Cart)= 0.00068262 RMS(Int)= 0.33928809 Iteration 36 RMS(Cart)= 0.00066482 RMS(Int)= 0.33583173 Iteration 37 RMS(Cart)= 0.00065097 RMS(Int)= 0.33234549 Iteration 38 RMS(Cart)= 0.00064120 RMS(Int)= 0.32878016 Iteration 39 RMS(Cart)= 0.00063319 RMS(Int)= 0.32505719 Iteration 40 RMS(Cart)= 0.00062790 RMS(Int)= 0.32100871 Iteration 41 RMS(Cart)= 0.00062678 RMS(Int)= 0.31609964 Iteration 42 RMS(Cart)= 0.00063479 RMS(Int)= 0.30483656 Iteration 43 RMS(Cart)= 0.00070613 RMS(Int)= 0.38512656 Iteration 44 RMS(Cart)= 0.01019343 RMS(Int)= 0.38308449 Iteration 45 RMS(Cart)= 0.00175338 RMS(Int)= 0.33912313 Iteration 46 RMS(Cart)= 0.00232555 RMS(Int)= 0.32355219 Iteration 47 RMS(Cart)= 0.00099938 RMS(Int)= 0.31821761 Iteration 48 RMS(Cart)= 0.00079423 RMS(Int)= 0.31406765 Iteration 49 RMS(Cart)= 0.00072194 RMS(Int)= 0.31030923 Iteration 50 RMS(Cart)= 0.00068788 RMS(Int)= 0.30673336 Iteration 51 RMS(Cart)= 0.00066822 RMS(Int)= 0.30324413 Iteration 52 RMS(Cart)= 0.00065629 RMS(Int)= 0.29978764 Iteration 53 RMS(Cart)= 0.00064896 RMS(Int)= 0.29632232 Iteration 54 RMS(Cart)= 0.00064478 RMS(Int)= 0.29280477 Iteration 55 RMS(Cart)= 0.00064324 RMS(Int)= 0.28917416 Iteration 56 RMS(Cart)= 0.00064456 RMS(Int)= 0.28531747 Iteration 57 RMS(Cart)= 0.00064954 RMS(Int)= 0.28094799 Iteration 58 RMS(Cart)= 0.00066098 RMS(Int)= 0.27472101 Iteration 59 RMS(Cart)= 0.00069527 RMS(Int)= 0.40583162 Iteration 60 RMS(Cart)= 0.00807205 RMS(Int)= 0.40508294 Iteration 61 RMS(Cart)= 0.00114811 RMS(Int)= 0.36125017 Iteration 62 RMS(Cart)= 0.00092606 RMS(Int)= 0.35624908 Iteration 63 RMS(Cart)= 0.00075458 RMS(Int)= 0.35222886 Iteration 64 RMS(Cart)= 0.00069101 RMS(Int)= 0.34854164 Iteration 65 RMS(Cart)= 0.00065753 RMS(Int)= 0.34500241 Iteration 66 RMS(Cart)= 0.00063721 RMS(Int)= 0.34153041 Iteration 67 RMS(Cart)= 0.00062169 RMS(Int)= 0.33807505 Iteration 68 RMS(Cart)= 0.00061050 RMS(Int)= 0.33459469 Iteration 69 RMS(Cart)= 0.00060259 RMS(Int)= 0.33104119 Iteration 70 RMS(Cart)= 0.00059930 RMS(Int)= 0.32733397 Iteration 71 RMS(Cart)= 0.00059671 RMS(Int)= 0.32331333 Iteration 72 RMS(Cart)= 0.00059784 RMS(Int)= 0.31847789 Iteration 73 RMS(Cart)= 0.00060741 RMS(Int)= 0.30823108 Iteration 74 RMS(Cart)= 0.00066976 RMS(Int)= 0.38146800 Iteration 75 RMS(Cart)= 0.00965713 RMS(Int)= 0.37955105 Iteration 76 RMS(Cart)= 0.00163406 RMS(Int)= 0.33558804 Iteration 77 RMS(Cart)= 0.00199188 RMS(Int)= 0.32268644 Iteration 78 RMS(Cart)= 0.00093224 RMS(Int)= 0.31761344 Iteration 79 RMS(Cart)= 0.00076590 RMS(Int)= 0.31355492 Iteration 80 RMS(Cart)= 0.00070484 RMS(Int)= 0.30984183 Iteration 81 RMS(Cart)= 0.00067452 RMS(Int)= 0.30628748 Iteration 82 RMS(Cart)= 0.00065738 RMS(Int)= 0.30280819 Iteration 83 RMS(Cart)= 0.00064712 RMS(Int)= 0.29935312 Iteration 84 RMS(Cart)= 0.00064103 RMS(Int)= 0.29588086 Iteration 85 RMS(Cart)= 0.00063784 RMS(Int)= 0.29234559 Iteration 86 RMS(Cart)= 0.00063768 RMS(Int)= 0.28867878 Iteration 87 RMS(Cart)= 0.00064005 RMS(Int)= 0.28474657 Iteration 88 RMS(Cart)= 0.00064627 RMS(Int)= 0.28017454 Iteration 89 RMS(Cart)= 0.00065124 RMS(Int)= 0.27283190 Iteration 90 RMS(Cart)= 0.00070948 RMS(Int)= 0.41451968 Iteration 91 RMS(Cart)= 0.00896089 RMS(Int)= 0.41311953 Iteration 92 RMS(Cart)= 0.00133576 RMS(Int)= 0.37184904 Iteration 93 RMS(Cart)= 0.00185484 RMS(Int)= 0.36044576 Iteration 94 RMS(Cart)= 0.00088690 RMS(Int)= 0.35564312 Iteration 95 RMS(Cart)= 0.00073982 RMS(Int)= 0.35169683 Iteration 96 RMS(Cart)= 0.00068305 RMS(Int)= 0.34803942 Iteration 97 RMS(Cart)= 0.00065439 RMS(Int)= 0.34451692 Iteration 98 RMS(Cart)= 0.00063226 RMS(Int)= 0.34104997 Iteration 99 RMS(Cart)= 0.00061861 RMS(Int)= 0.33759342 Iteration100 RMS(Cart)= 0.00060880 RMS(Int)= 0.33410468 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 4.04D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.06180468 RMS(Int)= 0.57085097 XScale= 0.19654140 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01236094 RMS(Int)= 0.57481812 XScale= 0.19573138 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00247219 RMS(Int)= 0.57561863 XScale= 0.19556890 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00049444 RMS(Int)= 0.57553016 XScale= 0.19560728 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00009889 RMS(Int)= 0.13502774 XScale=************ RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00009889 RMS(Int)= 0.13488123 XScale=623.30064558 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00009889 RMS(Int)= 0.13374052 XScale= 89.88120782 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00009889 RMS(Int)= 0.57515644 XScale= 0.19571452 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00009879 RMS(Int)= 0.57515556 XScale= 0.19571477 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.13033315 XScale= 24.99863764 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00001976 RMS(Int)= 0.57172461 XScale= 0.19669915 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.57172415 XScale= 0.19669928 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.12608099 XScale= 13.08734505 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.07199681 XScale= 1.56030986 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.56242785 XScale= 0.19941627 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.56242746 XScale= 0.19941638 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.43396046 XScale= 0.24658190 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.06443866 XScale= 1.13449467 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.09037278 XScale= 0.74201083 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.09037274 XScale= 0.74201102 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.06516102 XScale= 1.05228891 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09064 0.00000 0.00000 0.00202 0.00000 2.09064 R2 2.51758 0.00013 0.00000 -0.00071 0.00000 2.51758 R3 2.74518 -0.00389 0.00000 0.00051 0.00000 2.74518 R4 2.08093 -0.00086 0.00000 -0.00392 0.00000 2.08093 R5 2.06330 0.00294 0.00000 0.01224 0.00001 2.06332 R6 6.42938 -0.00022 0.00000 -0.06179 -0.00006 6.42931 R7 2.09295 0.00000 0.00000 -0.00064 0.00000 2.09295 R8 2.51686 -0.00090 0.00000 0.00464 0.00000 2.51687 R9 2.06518 0.00220 0.00000 0.00624 0.00001 2.06519 R10 2.07982 -0.00015 0.00000 -0.00419 0.00000 2.07982 R11 2.06953 0.00326 0.00000 0.01197 0.00001 2.06954 R12 2.08097 -0.00071 0.00000 -0.00675 -0.00001 2.08096 R13 2.49829 0.00327 0.00000 0.00716 0.00001 2.49830 R14 2.09609 -0.00745 0.00000 -0.03807 -0.00004 2.09605 R15 2.07254 0.00122 0.00000 0.00238 0.00000 2.07255 A1 2.09398 0.00207 0.00000 -0.00982 -0.00001 2.09397 A2 1.98253 0.00245 0.00000 -0.00461 0.00000 1.98253 A3 2.20667 -0.00452 0.00000 0.01438 0.00002 2.20668 A4 2.10360 0.00238 0.00000 0.02217 0.00002 2.10363 A5 2.17939 -0.00235 0.00000 0.00037 0.00000 2.17939 A6 1.99940 0.00002 0.00000 -0.01043 -0.00001 1.99939 A7 1.97528 0.00398 0.00000 0.00489 0.00001 1.97528 A8 2.22592 -0.00762 0.00000 -0.00795 -0.00001 2.22592 A9 2.08196 0.00364 0.00000 0.00328 0.00000 2.08197 A10 2.19496 -0.00549 0.00000 -0.03625 -0.00004 2.19492 A11 2.10075 0.00333 0.00000 0.02133 0.00002 2.10077 A12 1.98650 0.00223 0.00000 0.01562 0.00002 1.98651 A13 0.58547 0.00135 0.00000 -0.00776 -0.00001 0.58546 A14 1.63499 0.00160 0.00000 0.00060 0.00000 1.63499 A15 2.33019 -0.00103 0.00000 -0.00762 -0.00001 2.33019 A16 1.94779 0.00281 0.00000 0.04031 0.00004 1.94783 A17 2.17779 -0.00191 0.00000 -0.06147 -0.00006 2.17772 A18 2.15761 -0.00090 0.00000 0.02112 0.00002 2.15763 A19 2.14810 -0.00122 0.00000 -0.00435 0.00000 2.14810 A20 2.13265 0.00168 0.00000 0.00539 0.00001 2.13265 A21 2.00225 -0.00044 0.00000 -0.00061 0.00000 2.00225 A22 2.26493 -0.00205 0.00000 -0.02755 -0.00003 2.26490 A23 5.16142 -0.00017 0.00000 0.00595 0.00001 5.16143 D1 -0.05491 0.00095 0.00000 -0.15324 -0.00016 -0.05507 D2 3.04150 0.00250 0.00000 0.19131 0.00020 3.04170 D3 3.09151 0.00117 0.00000 -0.14200 -0.00015 3.09136 D4 -0.09527 0.00271 0.00000 0.20256 0.00021 -0.09506 D5 -0.70412 0.00091 0.00000 -0.01334 -0.00001 -0.70413 D6 2.44447 0.00040 0.00000 -0.05096 -0.00005 2.44441 D7 2.43292 0.00071 0.00000 -0.02398 -0.00003 2.43289 D8 -0.70168 0.00020 0.00000 -0.06160 -0.00006 -0.70175 D9 0.75191 -0.00093 0.00000 0.48336 0.58354 1.33546 D10 2.69291 0.00105 0.00000 0.56216 0.58363 -3.00665 D11 -1.17232 -0.00011 0.00000 0.57323 0.58364 -0.58868 D12 2.33031 -0.00089 0.00000 -0.21817 -0.00023 2.33008 D13 -2.01188 0.00109 0.00000 -0.13937 -0.00015 -2.01202 D14 0.40608 -0.00008 0.00000 -0.12830 -0.00013 0.40594 D15 -0.05030 0.00180 0.00000 0.09083 0.00010 -0.05021 D16 -3.14120 0.00005 0.00000 0.07210 0.00008 -3.14113 D17 3.09866 0.00126 0.00000 0.05117 0.00005 3.09872 D18 0.00776 -0.00049 0.00000 0.03244 0.00003 0.00779 D19 -2.34535 -0.00081 0.00000 -0.06863 -0.00007 -2.34542 D20 0.77418 -0.00006 0.00000 -0.04347 -0.00005 0.77414 D21 -3.08327 -0.00144 0.00000 -0.01821 -0.00002 -3.08329 D22 0.03627 -0.00069 0.00000 0.00694 0.00001 0.03628 D23 0.05474 -0.00088 0.00000 -0.03756 -0.00004 0.05470 D24 -3.10891 -0.00013 0.00000 -0.01240 -0.00001 -3.10893 Item Value Threshold Converged? Maximum Force 0.007620 0.000015 NO RMS Force 0.002346 0.000010 NO Maximum Displacement 0.000947 0.000060 NO RMS Displacement 0.000325 0.000040 NO Predicted change in Energy= 4.681970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587536 1.043096 -0.712464 2 1 0 -1.759799 1.514748 -1.698271 3 6 0 -0.437688 0.417048 -0.465919 4 1 0 0.325852 0.318992 -1.253312 5 1 0 -0.147381 0.002960 0.501765 6 6 0 -2.701673 1.194913 0.207291 7 1 0 -3.166602 2.199327 0.166739 8 6 0 -3.183888 0.287468 1.054572 9 1 0 -2.832803 -0.742556 1.155129 10 1 0 -4.039889 0.530510 1.702258 11 6 0 2.933914 -1.418657 0.257001 12 1 0 2.314097 -0.662614 0.750548 13 1 0 2.557123 -2.436469 0.443347 14 6 0 4.001647 -1.156307 -0.477107 15 1 0 4.578359 -1.940562 -1.008740 16 1 0 4.373987 -0.135047 -0.622837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106321 0.000000 3 C 1.332243 2.114619 0.000000 4 H 2.116104 2.444946 1.101179 0.000000 5 H 2.151809 3.118582 1.091861 1.845026 0.000000 6 C 1.452687 2.149556 2.486749 3.473688 2.834057 7 H 2.145534 2.434339 3.320203 4.213008 3.748596 8 C 2.498345 3.333525 3.141703 4.200666 3.099502 9 H 2.868300 3.793237 3.115936 4.111517 2.862546 10 H 3.479607 4.210835 4.205915 5.276346 4.107446 11 C 5.238664 5.870170 3.906421 3.478858 3.402246 12 H 4.502510 5.228217 3.196527 2.988666 2.561983 13 H 5.533667 6.231730 4.235353 3.930622 3.642604 14 C 6.010968 6.466841 4.709911 4.036145 4.417751 15 H 6.856257 7.251681 5.568995 4.821744 5.328369 16 H 6.077484 6.442182 4.845786 4.122020 4.661174 6 7 8 9 10 6 C 0.000000 7 H 1.107543 0.000000 8 C 1.331868 2.108021 0.000000 9 H 2.160874 3.121380 1.092850 0.000000 10 H 2.113570 2.430103 1.100593 1.837690 0.000000 11 C 6.212331 7.093254 6.401130 5.875267 7.383898 12 H 5.376197 6.210443 5.587748 5.163396 6.534710 13 H 6.395123 7.370763 6.383779 5.694496 7.342234 14 C 7.136606 7.940945 7.487485 7.038827 8.500664 15 H 8.019278 8.860297 8.335097 7.812994 9.366425 16 H 7.247267 7.933046 7.753301 7.447687 8.754561 11 12 13 14 15 11 C 0.000000 12 H 1.095154 0.000000 13 H 1.101197 1.816589 0.000000 14 C 1.322043 2.144457 2.138386 0.000000 15 H 2.139787 3.139288 2.537691 1.109183 0.000000 16 H 2.120279 2.531335 3.119981 1.096744 1.857572 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 -1.688833 -0.966160 0.159422 2 1 0 -1.915998 -1.993517 0.501297 3 6 0 -0.425764 -0.545474 0.108883 4 1 0 0.394201 -1.194455 0.453954 5 1 0 -0.103651 0.415437 -0.297384 6 6 0 -2.868430 -0.200399 -0.204529 7 1 0 -3.621238 -0.795827 -0.757155 8 6 0 -3.110415 1.085161 0.045775 9 1 0 -2.462255 1.758544 0.612134 10 1 0 -4.051539 1.549094 -0.286426 11 6 0 3.277820 0.688066 -0.039309 12 1 0 2.411250 0.679425 -0.708894 13 1 0 3.226902 1.521235 0.678933 14 6 0 4.266989 -0.188333 -0.074918 15 1 0 5.104987 -0.185202 0.651741 16 1 0 4.309134 -0.991897 -0.820140 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0561873 0.7175489 0.6732059 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 121.2199960188 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000003 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) = 0.769612818651E-01 A.U. after 8 cycles NFock= 7 Conv=0.56D-08 -V/T= 1.0037 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 -0.005110720 -0.003488553 0.001245506 2 1 -0.000308820 -0.001101863 -0.000471786 3 6 0.002320877 0.003298731 -0.004450536 4 1 0.000538719 0.000493536 0.001658301 5 1 -0.002276868 -0.003253046 0.002894564 6 6 0.004987851 0.004538117 0.000952028 7 1 -0.000374338 -0.000184135 -0.000192311 8 6 -0.004435550 0.001037710 -0.000689233 9 1 0.004478572 -0.000924956 -0.001183364 10 1 0.000322529 -0.000422294 0.000325436 11 6 -0.005825184 -0.007068577 0.003682349 12 1 0.001436673 0.004872377 0.000612155 13 1 0.002048255 -0.000471960 -0.002657197 14 6 0.004388482 -0.002933357 -0.005691207 15 1 -0.003065485 0.004788335 0.005122063 16 1 0.000875007 0.000819934 -0.001156768 ------------------------------------------------------------------- Cartesian Forces: Max 0.007068577 RMS 0.003068999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007619998 RMS 0.002360899 Search for a saddle point. Step number 30 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.18325 -0.00002 0.01107 0.01870 0.03141 Eigenvalues --- 0.03960 0.04178 0.05664 0.06645 0.08409 Eigenvalues --- 0.08538 0.09025 0.09649 0.09871 0.10417 Eigenvalues --- 0.10656 0.11508 0.11754 0.14432 0.15597 Eigenvalues --- 0.16830 0.19037 0.21969 0.25253 0.29480 Eigenvalues --- 0.32052 0.34941 0.36396 0.37703 0.38313 Eigenvalues --- 0.40037 0.44693 0.51386 0.57885 0.59186 Eigenvalues --- 0.60136 0.79975 0.88895 1.09715 1.36874 Eigenvalues --- 1.49197 27.70902 Eigenvectors required to have negative eigenvalues: D6 D17 D8 D3 D1 1 0.35315 0.34299 0.34139 0.28838 0.27594 D4 D2 D5 A22 D7 1 0.26987 0.25743 0.22996 -0.21935 0.21819 RFO step: Lambda0=1.023823009D-05 Lambda=-1.26165861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203248 RMS(Int)= 0.02055758 SLEqS3 Cycle: 45 Max:0.295462E-01 RMS: 4111.01 Conv:0.209126E-01 Iteration 2 RMS(Cart)= 0.02482107 RMS(Int)= 0.00980433 SLEqS3 Cycle: 195 Max:0.737578E-02 RMS: 340.051 Conv:0.172751E-02 New curvilinear step failed, DQL= 5.43D+00 SP=-1.40D-01. ITry= 1 IFail=1 DXMaxC= 6.21D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00182923 RMS(Int)= 0.01848575 SLEqS3 Cycle: 45 Max:0.269235E-01 RMS: 3476.66 Conv:0.177022E-01 Iteration 2 RMS(Cart)= 0.02247810 RMS(Int)= 0.00881617 SLEqS3 Cycle: 130 Max:0.604487E-02 RMS: 225.910 Conv:0.114928E-02 New curvilinear step failed, DQL= 5.43D+00 SP=-1.46D-01. ITry= 2 IFail=1 DXMaxC= 5.63D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00162598 RMS(Int)= 0.01641812 SLEqS3 Cycle: 60 Max:0.238833E-01 RMS: 2875.16 Conv:0.146538E-01 Iteration 2 RMS(Cart)= 0.02015651 RMS(Int)= 0.00786573 SLEqS3 Cycle: 481 Max:0.372700E-02 RMS:0.716266E-03 Conv:0.650378E-03 SLEqS3 Cycle: 74 Max:0.242952E-01 RMS:0.574091E-02 Conv:0.650378E-03 Iteration 3 RMS(Cart)= 0.00452013 RMS(Int)= 0.00771472 SLEqS3 Cycle: 45 Max:0.247128E-01 RMS: 114.434 Conv:0.583647E-03 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00771457 ITry= 3 IFail=0 DXMaxC= 5.42D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09064 0.00000 0.00000 0.00118 0.00101 2.09165 R2 2.51758 0.00013 0.00000 -0.00046 0.00000 2.51758 R3 2.74518 -0.00389 0.00000 0.00184 0.00215 2.74733 R4 2.08093 -0.00086 0.00000 -0.00310 -0.00239 2.07854 R5 2.06332 0.00310 0.00000 0.00546 -0.00513 2.05819 R6 6.42931 -0.00021 0.00000 0.00785 -0.00422 6.42509 R7 2.09295 0.00000 0.00000 -0.00065 -0.00035 2.09261 R8 2.51687 -0.00091 0.00000 0.00229 0.00290 2.51976 R9 2.06519 0.00220 0.00000 0.00388 0.00432 2.06951 R10 2.07982 -0.00015 0.00000 -0.00311 -0.00259 2.07723 R11 2.06954 0.00307 0.00000 0.01028 0.01352 2.08307 R12 2.08096 -0.00071 0.00000 -0.00624 -0.00500 2.07596 R13 2.49830 0.00326 0.00000 0.00429 0.00354 2.50184 R14 2.09605 -0.00743 0.00000 -0.03253 -0.02565 2.07040 R15 2.07255 0.00121 0.00000 0.00719 0.00569 2.07823 A1 2.09397 0.00207 0.00000 -0.00625 -0.00289 2.09107 A2 1.98253 0.00246 0.00000 -0.00277 -0.00018 1.98235 A3 2.20668 -0.00452 0.00000 0.00894 0.00291 2.20959 A4 2.10363 0.00275 0.00000 0.01337 0.00715 2.11077 A5 2.17939 -0.00307 0.00000 -0.00461 0.00308 2.18246 A6 1.99939 0.00040 0.00000 -0.00710 -0.01006 1.98933 A7 1.97528 0.00398 0.00000 0.00251 0.00248 1.97776 A8 2.22592 -0.00762 0.00000 -0.00622 -0.00595 2.21997 A9 2.08197 0.00364 0.00000 0.00383 0.00344 2.08541 A10 2.19492 -0.00549 0.00000 -0.02634 -0.02115 2.17377 A11 2.10077 0.00332 0.00000 0.01865 0.01591 2.11668 A12 1.98651 0.00223 0.00000 0.00858 0.00583 1.99234 A13 0.58546 0.00110 0.00000 -0.01904 -0.00480 0.58066 A14 1.63499 0.00162 0.00000 0.01114 0.00934 1.64433 A15 2.33019 -0.00094 0.00000 0.00457 -0.00017 2.33002 A16 1.94783 0.00279 0.00000 0.02939 0.02322 1.97105 A17 2.17772 -0.00185 0.00000 -0.02588 -0.02053 2.15719 A18 2.15763 -0.00094 0.00000 -0.00354 -0.00270 2.15492 A19 2.14810 -0.00122 0.00000 -0.00297 -0.00301 2.14509 A20 2.13265 0.00168 0.00000 0.00349 0.00360 2.13625 A21 2.00225 -0.00044 0.00000 -0.00042 -0.00053 2.00172 A22 2.26490 -0.00110 0.00000 0.03631 -0.00131 2.26359 A23 5.16143 0.00009 0.00000 -0.01648 -0.03264 5.12879 D1 -0.05507 0.00067 0.00000 0.00075 0.01702 -0.03805 D2 3.04170 0.00278 0.00000 0.04815 0.02185 3.06355 D3 3.09136 0.00088 0.00000 0.02234 0.03311 3.12447 D4 -0.09506 0.00299 0.00000 0.06974 0.03795 -0.05711 D5 -0.70413 0.00091 0.00000 -0.01950 -0.01589 -0.72002 D6 2.44441 0.00040 0.00000 -0.04085 -0.03326 2.41115 D7 2.43289 0.00071 0.00000 -0.03992 -0.03113 2.40176 D8 -0.70175 0.00020 0.00000 -0.06127 -0.04851 -0.75026 D9 1.33546 -0.00110 0.00000 0.00793 0.01530 1.35075 D10 -3.00665 0.00113 0.00000 0.06177 0.04463 -2.96202 D11 -0.58868 -0.00003 0.00000 0.06909 0.05106 -0.53762 D12 2.33008 -0.00126 0.00000 -0.04651 -0.01696 2.31312 D13 -2.01202 0.00096 0.00000 0.00733 0.01238 -1.99965 D14 0.40594 -0.00019 0.00000 0.01465 0.01880 0.42475 D15 -0.05021 0.00180 0.00000 0.03465 0.02776 -0.02245 D16 -3.14113 0.00005 0.00000 0.01123 0.00936 -3.13177 D17 3.09872 0.00126 0.00000 0.01215 0.00943 3.10815 D18 0.00779 -0.00049 0.00000 -0.01127 -0.00897 -0.00117 D19 -2.34542 -0.00095 0.00000 -0.04354 -0.02800 -2.37342 D20 0.77414 -0.00020 0.00000 -0.03810 -0.02356 0.75058 D21 -3.08329 -0.00128 0.00000 -0.00047 -0.00774 -3.09103 D22 0.03628 -0.00053 0.00000 0.00497 -0.00330 0.03298 D23 0.05470 -0.00089 0.00000 -0.01459 -0.01112 0.04358 D24 -3.10893 -0.00015 0.00000 -0.00914 -0.00668 -3.11560 Item Value Threshold Converged? Maximum Force 0.007620 0.000015 NO RMS Force 0.002361 0.000010 NO Maximum Displacement 0.054183 0.000060 NO RMS Displacement 0.023161 0.000040 NO Predicted change in Energy= 1.693658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593801 1.026106 -0.712923 2 1 0 -1.770773 1.486126 -1.703977 3 6 0 -0.442578 0.401684 -0.468663 4 1 0 0.324877 0.304260 -1.250543 5 1 0 -0.150917 -0.018902 0.492735 6 6 0 -2.695848 1.207752 0.217722 7 1 0 -3.137929 2.222373 0.180910 8 6 0 -3.199300 0.302573 1.057449 9 1 0 -2.847083 -0.731038 1.140593 10 1 0 -4.045501 0.543755 1.716283 11 6 0 2.933053 -1.429252 0.247558 12 1 0 2.305934 -0.662884 0.731800 13 1 0 2.568194 -2.451302 0.418157 14 6 0 4.009030 -1.148540 -0.470935 15 1 0 4.597939 -1.915851 -0.985505 16 1 0 4.372425 -0.120009 -0.610662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106853 0.000000 3 C 1.332246 2.113318 0.000000 4 H 2.119297 2.448296 1.099916 0.000000 5 H 2.151178 3.116822 1.089149 1.835710 0.000000 6 C 1.453824 2.150856 2.489597 3.478057 2.838483 7 H 2.148097 2.442125 3.316891 4.209423 3.747371 8 C 2.497068 3.326704 3.152517 4.212678 3.116872 9 H 2.844960 3.763753 3.107155 4.104961 2.862896 10 H 3.484902 4.214337 4.216068 5.287686 4.120854 11 C 5.238674 5.868040 3.906429 3.471592 3.400010 12 H 4.488635 5.212561 3.182568 2.964733 2.551075 13 H 5.540209 6.231647 4.241548 3.925577 3.649068 14 C 6.014928 6.470547 4.713811 4.036261 4.417001 15 H 6.860543 7.256041 5.571795 4.822675 5.323086 16 H 6.076174 6.443127 4.845264 4.119721 4.657073 6 7 8 9 10 6 C 0.000000 7 H 1.107360 0.000000 8 C 1.333400 2.111331 0.000000 9 H 2.152550 3.119009 1.095136 0.000000 10 H 2.123239 2.449248 1.099221 1.841934 0.000000 11 C 6.216044 7.084887 6.423465 5.890245 7.399333 12 H 5.364828 6.185777 5.598729 5.169656 6.539565 13 H 6.413968 7.379659 6.423124 5.727692 7.375396 14 C 7.140150 7.928870 7.510108 7.055326 8.516059 15 H 8.025209 8.850371 8.360144 7.832779 9.383942 16 H 7.239451 7.906881 7.764805 7.453962 8.758809 11 12 13 14 15 11 C 0.000000 12 H 1.102311 0.000000 13 H 1.098550 1.834555 0.000000 14 C 1.323918 2.140787 2.136277 0.000000 15 H 2.128161 3.126076 2.525240 1.095610 0.000000 16 H 2.126605 2.523352 3.122282 1.099753 1.848354 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 -1.687328 -0.957675 0.172668 2 1 0 -1.913934 -1.981764 0.526244 3 6 0 -0.423593 -0.539011 0.121944 4 1 0 0.400023 -1.184618 0.460564 5 1 0 -0.098480 0.421744 -0.274914 6 6 0 -2.866569 -0.204197 -0.221370 7 1 0 -3.601208 -0.806050 -0.790864 8 6 0 -3.129438 1.076570 0.040336 9 1 0 -2.477737 1.738325 0.620584 10 1 0 -4.062171 1.548684 -0.299376 11 6 0 3.281948 0.688600 -0.026790 12 1 0 2.405681 0.667711 -0.695227 13 1 0 3.244806 1.509637 0.702135 14 6 0 4.272347 -0.187711 -0.089605 15 1 0 5.115427 -0.184218 0.610085 16 1 0 4.303390 -0.988901 -0.842325 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1185003 0.7149906 0.6717819 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 121.1958296831 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000477 0.000000 -0.000396 Ang= 0.07 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) = 0.763639898377E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0036 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 -0.004265876 -0.001694790 0.001700100 2 1 -0.000419775 -0.000990012 -0.000067030 3 6 0.001104059 0.003289599 -0.004942095 4 1 0.000349852 0.000301185 0.000198232 5 1 -0.001951018 -0.003282072 0.005203271 6 6 0.002801559 0.002014389 0.000885582 7 1 -0.000035419 -0.000249645 -0.000077533 8 6 -0.000457198 0.000765453 -0.001942384 9 1 0.002838935 -0.000337492 -0.000827962 10 1 0.000189578 0.000173399 -0.000033545 11 6 -0.005167905 -0.000158092 0.003312671 12 1 0.002840938 0.000017794 -0.000859191 13 1 0.000948644 -0.000790602 -0.001546449 14 6 -0.000325855 0.003035042 -0.000985048 15 1 0.001750191 -0.001374563 0.000442329 16 1 -0.000200711 -0.000719592 -0.000460949 ------------------------------------------------------------------- Cartesian Forces: Max 0.005203271 RMS 0.002022703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006932494 RMS 0.001964763 Search for a saddle point. Step number 31 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.18327 -0.00026 0.01097 0.01854 0.02977 Eigenvalues --- 0.03958 0.04187 0.05671 0.06585 0.08408 Eigenvalues --- 0.08539 0.08775 0.09654 0.09820 0.10435 Eigenvalues --- 0.10695 0.11504 0.11738 0.14408 0.15624 Eigenvalues --- 0.16733 0.18893 0.22287 0.24426 0.29794 Eigenvalues --- 0.32158 0.34946 0.36365 0.37702 0.38323 Eigenvalues --- 0.40039 0.44580 0.51236 0.57729 0.59097 Eigenvalues --- 0.60092 0.79967 0.88423 1.09642 1.34227 Eigenvalues --- 1.45119 27.58468 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D3 D1 1 0.36323 0.35619 0.34012 0.27960 0.27221 D4 D2 D5 D7 A22 1 0.25642 0.24903 0.23483 0.22779 -0.22493 RFO step: Lambda0=8.433796689D-06 Lambda=-1.12915115D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398837 RMS(Int)= 0.11655987 Iteration 2 RMS(Cart)= 0.00203341 RMS(Int)= 0.11189731 Iteration 3 RMS(Cart)= 0.00231649 RMS(Int)= 0.10786953 Iteration 4 RMS(Cart)= 0.00201899 RMS(Int)= 0.10408839 Iteration 5 RMS(Cart)= 0.00184805 RMS(Int)= 0.10039923 Iteration 6 RMS(Cart)= 0.00170748 RMS(Int)= 0.09669546 Iteration 7 RMS(Cart)= 0.00159863 RMS(Int)= 0.09291831 Iteration 8 RMS(Cart)= 0.00152104 RMS(Int)= 0.08900686 Iteration 9 RMS(Cart)= 0.00147262 RMS(Int)= 0.08486368 Iteration 10 RMS(Cart)= 0.00145786 RMS(Int)= 0.08033418 Iteration 11 RMS(Cart)= 0.00149396 RMS(Int)= 0.07514129 Iteration 12 RMS(Cart)= 0.00156073 RMS(Int)= 0.06885885 Iteration 13 RMS(Cart)= 0.00162563 RMS(Int)= 0.06089557 Iteration 14 RMS(Cart)= 0.00159888 RMS(Int)= 0.05073387 Iteration 15 RMS(Cart)= 0.00154484 RMS(Int)= 0.03831178 Iteration 16 RMS(Cart)= 0.00282784 RMS(Int)= 0.02203852 Iteration 17 RMS(Cart)= 0.00379466 RMS(Int)= 0.01491466 Iteration 18 RMS(Cart)= 0.00914172 RMS(Int)= 0.01213327 SLEqS3 Cycle: 481 Max:0.219598E-01 RMS:0.474011E-02 Conv:0.158997E-02 SLEqS3 Cycle: 68 Max:0.179725E-01 RMS:0.491568E-02 Conv:0.158997E-02 Iteration 19 RMS(Cart)= 0.00000222 RMS(Int)= 0.68950811 New curvilinear step failed, DQL= 5.43D+00 SP=-9.86D-01. ITry= 1 IFail=1 DXMaxC= 9.21D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00363923 RMS(Int)= 0.10386596 Iteration 2 RMS(Cart)= 0.00182194 RMS(Int)= 0.09930173 Iteration 3 RMS(Cart)= 0.00226179 RMS(Int)= 0.09536314 Iteration 4 RMS(Cart)= 0.00160176 RMS(Int)= 0.09170751 Iteration 5 RMS(Cart)= 0.00239564 RMS(Int)= 0.08797524 Iteration 6 RMS(Cart)= 0.00153889 RMS(Int)= 0.08434410 Iteration 7 RMS(Cart)= 0.00189681 RMS(Int)= 0.08056438 Iteration 8 RMS(Cart)= 0.00139104 RMS(Int)= 0.07667894 Iteration 9 RMS(Cart)= 0.00143190 RMS(Int)= 0.07254253 Iteration 10 RMS(Cart)= 0.00136026 RMS(Int)= 0.06804389 Iteration 11 RMS(Cart)= 0.00139057 RMS(Int)= 0.06293597 Iteration 12 RMS(Cart)= 0.00142477 RMS(Int)= 0.05689994 Iteration 13 RMS(Cart)= 0.00148106 RMS(Int)= 0.04942824 Iteration 14 RMS(Cart)= 0.00153117 RMS(Int)= 0.03994168 Iteration 15 RMS(Cart)= 0.00226805 RMS(Int)= 0.02571104 Iteration 16 RMS(Cart)= 0.00324083 RMS(Int)= 0.01483041 Iteration 17 RMS(Cart)= 0.00337306 RMS(Int)= 0.01285186 SLEqS3 Cycle: 295 Max:0.171057E-01 RMS:0.426864E-02 Conv:0.240468E-02 New curvilinear step failed, DQL= 5.43D+00 SP=-1.85D-01. ITry= 2 IFail=1 DXMaxC= 7.58D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00330052 RMS(Int)= 0.09117412 Iteration 2 RMS(Cart)= 0.00161332 RMS(Int)= 0.08670474 Iteration 3 RMS(Cart)= 0.00203979 RMS(Int)= 0.08281244 Iteration 4 RMS(Cart)= 0.00179451 RMS(Int)= 0.07913650 Iteration 5 RMS(Cart)= 0.00170629 RMS(Int)= 0.07550089 Iteration 6 RMS(Cart)= 0.00151187 RMS(Int)= 0.07186412 Iteration 7 RMS(Cart)= 0.00147128 RMS(Int)= 0.06814803 Iteration 8 RMS(Cart)= 0.00130990 RMS(Int)= 0.06431993 Iteration 9 RMS(Cart)= 0.00135038 RMS(Int)= 0.06026227 Iteration 10 RMS(Cart)= 0.00122691 RMS(Int)= 0.05589291 Iteration 11 RMS(Cart)= 0.00137908 RMS(Int)= 0.05089976 Iteration 12 RMS(Cart)= 0.00132077 RMS(Int)= 0.04511007 Iteration 13 RMS(Cart)= 0.00166049 RMS(Int)= 0.03695681 Iteration 14 RMS(Cart)= 0.00252968 RMS(Int)= 0.02360127 Iteration 15 RMS(Cart)= 0.00258562 RMS(Int)= 0.01346851 Iteration 16 RMS(Cart)= 0.01127387 RMS(Int)= 0.00971848 SLEqS3 Cycle: 481 Max:0.122956E-01 RMS:0.224108E-02 Conv:0.434970E-02 SLEqS3 Cycle: 54 Max:0.164612E-01 RMS: 1130.40 Conv:0.434970E-02 Iteration 17 RMS(Cart)= 0.00000426 RMS(Int)= 0.68982473 New curvilinear step failed, DQL= 5.42D+00 SP=-9.66D-01. ITry= 3 IFail=1 DXMaxC= 7.63D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00297544 RMS(Int)= 0.07848543 Iteration 2 RMS(Cart)= 0.00140727 RMS(Int)= 0.07410885 Iteration 3 RMS(Cart)= 0.00202423 RMS(Int)= 0.07023894 Iteration 4 RMS(Cart)= 0.00179411 RMS(Int)= 0.06658299 Iteration 5 RMS(Cart)= 0.00165764 RMS(Int)= 0.06298638 Iteration 6 RMS(Cart)= 0.00148622 RMS(Int)= 0.05938790 Iteration 7 RMS(Cart)= 0.00138263 RMS(Int)= 0.05572812 Iteration 8 RMS(Cart)= 0.00126075 RMS(Int)= 0.05195502 Iteration 9 RMS(Cart)= 0.00120635 RMS(Int)= 0.04799755 Iteration 10 RMS(Cart)= 0.00110285 RMS(Int)= 0.04380952 Iteration 11 RMS(Cart)= 0.00119930 RMS(Int)= 0.03880030 Iteration 12 RMS(Cart)= 0.00182582 RMS(Int)= 0.03021992 Iteration 13 RMS(Cart)= 0.00248159 RMS(Int)= 0.01669449 Iteration 14 RMS(Cart)= 0.00252938 RMS(Int)= 0.01149250 SLEqS3 Cycle: 481 Max:0.770089E-02 RMS:0.164205E-02 Conv:0.680574E-02 SLEqS3 Cycle: 45 Max:0.208773E-01 RMS: 1681.33 Conv:0.680574E-02 Iteration 15 RMS(Cart)= 0.01065733 RMS(Int)= 0.00851521 SLEqS3 Cycle: 481 Max:0.118554E-01 RMS:0.235600E-02 Conv:0.130021E-03 SLEqS3 Cycle: 481 Max:0.153758E-01 RMS:0.394738E-02 Conv:0.130021E-03 Iteration 16 RMS(Cart)= 0.00000037 RMS(Int)= 0.00851517 ITry= 4 IFail=0 DXMaxC= 6.70D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09165 -0.00028 0.00000 0.00052 0.00065 2.09230 R2 2.51758 -0.00065 0.00000 0.00099 0.00000 2.51758 R3 2.74733 -0.00503 0.00000 -0.01501 -0.00859 2.73874 R4 2.07854 0.00008 0.00000 -0.00295 -0.00103 2.07751 R5 2.05819 0.00508 0.00000 0.01474 0.02588 2.08407 R6 6.42509 -0.00022 0.00000 -0.07404 -0.02877 6.39632 R7 2.09261 -0.00021 0.00000 -0.00342 -0.00313 2.08948 R8 2.51976 -0.00314 0.00000 -0.00406 -0.00150 2.51826 R9 2.06951 0.00117 0.00000 -0.00894 -0.00582 2.06368 R10 2.07723 -0.00013 0.00000 -0.00343 -0.00172 2.07550 R11 2.08307 -0.00160 0.00000 0.00884 -0.00029 2.08278 R12 2.07596 0.00018 0.00000 -0.00603 -0.00319 2.07277 R13 2.50184 0.00174 0.00000 0.00664 0.00328 2.50512 R14 2.07040 0.00170 0.00000 0.05239 0.03714 2.10754 R15 2.07823 -0.00068 0.00000 -0.01608 -0.01206 2.06617 A1 2.09107 0.00260 0.00000 -0.00663 -0.00429 2.08679 A2 1.98235 0.00245 0.00000 0.00342 0.00022 1.98257 A3 2.20959 -0.00505 0.00000 0.00316 0.00407 2.21366 A4 2.11077 0.00161 0.00000 0.01761 0.01205 2.12282 A5 2.18246 -0.00276 0.00000 0.01249 0.01023 2.19269 A6 1.98933 0.00123 0.00000 -0.03098 -0.02194 1.96740 A7 1.97776 0.00350 0.00000 0.01599 0.01062 1.98837 A8 2.21997 -0.00693 0.00000 -0.03701 -0.02464 2.19533 A9 2.08541 0.00344 0.00000 0.02068 0.01342 2.09883 A10 2.17377 -0.00327 0.00000 -0.03283 -0.02308 2.15068 A11 2.11668 0.00147 0.00000 0.00209 0.00162 2.11830 A12 1.99234 0.00182 0.00000 0.03178 0.02186 2.01420 A13 0.58066 0.00069 0.00000 0.02174 0.00440 0.58506 A14 1.64433 0.00078 0.00000 0.02025 0.01571 1.66004 A15 2.33002 -0.00018 0.00000 -0.00179 0.00212 2.33214 A16 1.97105 0.00165 0.00000 0.06962 0.04841 2.01946 A17 2.15719 -0.00100 0.00000 -0.05561 -0.03596 2.12124 A18 2.15492 -0.00065 0.00000 -0.01396 -0.01248 2.14245 A19 2.14509 -0.00029 0.00000 0.00459 0.00246 2.14755 A20 2.13625 0.00052 0.00000 0.00754 0.00558 2.14183 A21 2.00172 -0.00022 0.00000 -0.01200 -0.00797 1.99375 A22 2.26359 -0.00158 0.00000 -0.06270 -0.00622 2.25738 A23 5.12879 0.00073 0.00000 -0.13820 -0.08194 5.04685 D1 -0.03805 0.00009 0.00000 0.05387 0.02143 -0.01662 D2 3.06355 0.00259 0.00000 0.02480 0.03432 3.09788 D3 3.12447 -0.00015 0.00000 0.05695 0.02149 -3.13723 D4 -0.05711 0.00234 0.00000 0.02788 0.03438 -0.02274 D5 -0.72002 0.00047 0.00000 -0.03112 -0.02305 -0.74307 D6 2.41115 0.00041 0.00000 -0.07069 -0.05152 2.35963 D7 2.40176 0.00071 0.00000 -0.03414 -0.02315 2.37861 D8 -0.75026 0.00065 0.00000 -0.07371 -0.05162 -0.80188 D9 1.35075 -0.00061 0.00000 0.51535 0.35312 1.70387 D10 -2.96202 0.00077 0.00000 0.57722 0.40842 -2.55360 D11 -0.53762 -0.00017 0.00000 0.58037 0.40943 -0.12819 D12 2.31312 -0.00091 0.00000 -0.04050 -0.04685 2.26628 D13 -1.99965 0.00047 0.00000 0.02137 0.00846 -1.99119 D14 0.42475 -0.00047 0.00000 0.02451 0.00947 0.43422 D15 -0.02245 0.00104 0.00000 0.07287 0.05102 0.02858 D16 -3.13177 -0.00007 0.00000 0.03072 0.02178 -3.10998 D17 3.10815 0.00096 0.00000 0.03107 0.02087 3.12902 D18 -0.00117 -0.00015 0.00000 -0.01108 -0.00837 -0.00955 D19 -2.37342 -0.00083 0.00000 -0.03865 -0.03333 -2.40675 D20 0.75058 -0.00020 0.00000 -0.02951 -0.02740 0.72318 D21 -3.09103 -0.00112 0.00000 -0.03088 -0.01339 -3.10442 D22 0.03298 -0.00049 0.00000 -0.02174 -0.00747 0.02551 D23 0.04358 -0.00068 0.00000 -0.02242 -0.01705 0.02653 D24 -3.11560 -0.00006 0.00000 -0.01327 -0.01112 -3.12673 Item Value Threshold Converged? Maximum Force 0.006932 0.000015 NO RMS Force 0.001965 0.000010 NO Maximum Displacement 0.066958 0.000060 NO RMS Displacement 0.023207 0.000040 NO Predicted change in Energy= 6.747609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603521 1.021415 -0.702940 2 1 0 -1.787359 1.460676 -1.702508 3 6 0 -0.451563 0.397487 -0.460887 4 1 0 0.321072 0.292326 -1.235868 5 1 0 -0.148511 -0.040168 0.504969 6 6 0 -2.692404 1.228426 0.230811 7 1 0 -3.121440 2.247054 0.200657 8 6 0 -3.206845 0.307032 1.044579 9 1 0 -2.829064 -0.715804 1.105160 10 1 0 -4.054296 0.536201 1.704574 11 6 0 2.926223 -1.432002 0.248864 12 1 0 2.310877 -0.641366 0.708211 13 1 0 2.582411 -2.460054 0.416219 14 6 0 4.003814 -1.143778 -0.467429 15 1 0 4.624597 -1.920991 -0.971789 16 1 0 4.353731 -0.119602 -0.622624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107197 0.000000 3 C 1.332248 2.111007 0.000000 4 H 2.125945 2.455255 1.099372 0.000000 5 H 2.168654 3.132302 1.102842 1.833460 0.000000 6 C 1.449280 2.147271 2.488027 3.479723 2.855852 7 H 2.150060 2.453610 3.314632 4.211348 3.763283 8 C 2.476856 3.300353 3.141050 4.200816 3.124922 9 H 2.790898 3.702056 3.056866 4.052172 2.828795 10 H 3.469561 4.195458 4.205728 5.277264 4.126307 11 C 5.238680 5.864580 3.906432 3.458981 3.384786 12 H 4.480926 5.198624 3.174442 2.934374 2.539948 13 H 5.558342 6.241476 4.259090 3.926658 3.649884 14 C 6.015458 6.468871 4.714438 4.026845 4.405146 15 H 6.893438 7.285795 5.603905 4.846528 5.338620 16 H 6.066071 6.432450 4.835741 4.099767 4.641977 6 7 8 9 10 6 C 0.000000 7 H 1.105705 0.000000 8 C 1.332605 2.117353 0.000000 9 H 2.136163 3.111613 1.092054 0.000000 10 H 2.122711 2.461505 1.098309 1.851487 0.000000 11 C 6.216685 7.078983 6.424323 5.862551 7.397334 12 H 5.362542 6.173382 5.608731 5.155784 6.549414 13 H 6.439172 7.398462 6.447254 5.727225 7.394814 14 C 7.138223 7.919175 7.508970 7.024559 8.513111 15 H 8.056276 8.874024 8.388165 7.830916 9.408713 16 H 7.224510 7.883973 7.753960 7.411696 8.748762 11 12 13 14 15 11 C 0.000000 12 H 1.102159 0.000000 13 H 1.096862 1.861886 0.000000 14 C 1.325651 2.121458 2.129273 0.000000 15 H 2.147924 3.132593 2.527385 1.115262 0.000000 16 H 2.125950 2.493313 3.113597 1.093372 1.854801 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 -1.692225 -0.944370 0.180844 2 1 0 -1.918712 -1.958733 0.562491 3 6 0 -0.427413 -0.529259 0.127775 4 1 0 0.402588 -1.164314 0.468983 5 1 0 -0.085911 0.441509 -0.268767 6 6 0 -2.866903 -0.207466 -0.240483 7 1 0 -3.592000 -0.811085 -0.817078 8 6 0 -3.131431 1.066902 0.045606 9 1 0 -2.456044 1.703654 0.620917 10 1 0 -4.061439 1.546596 -0.287953 11 6 0 3.281285 0.687934 -0.027837 12 1 0 2.410132 0.628162 -0.700352 13 1 0 3.267452 1.511387 0.696621 14 6 0 4.269795 -0.192900 -0.093644 15 1 0 5.145717 -0.176742 0.596507 16 1 0 4.289572 -1.005483 -0.824932 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2346575 0.7144872 0.6723307 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 121.2465618880 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001985 -0.000091 0.000268 Ang= 0.23 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) = 0.762880308430E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0036 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 0.001849914 -0.000626527 -0.001428871 2 1 -0.000135681 -0.000323953 0.000032000 3 6 0.003921283 -0.001539233 0.002783839 4 1 -0.000539466 0.000540355 -0.000893712 5 1 -0.005378624 0.001724910 -0.001899783 6 6 -0.000535969 0.000765355 0.000372753 7 1 -0.000094464 0.000222123 0.000162101 8 6 -0.000354144 0.003272050 0.000629498 9 1 0.001418960 -0.003314377 0.000028488 10 1 0.000021089 -0.000732767 0.000313989 11 6 0.000228015 0.002698205 -0.000668523 12 1 0.000171024 -0.002860816 0.000498114 13 1 -0.000998124 0.000057577 0.000334237 14 6 0.005389695 -0.009793926 -0.005560398 15 1 -0.006001501 0.007078078 0.006093884 16 1 0.001037992 0.002832945 -0.000797614 ------------------------------------------------------------------- Cartesian Forces: Max 0.009793926 RMS 0.002888785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011029076 RMS 0.002140050 Search for a saddle point. Step number 32 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.21252 -0.00038 0.01196 0.01929 0.03213 Eigenvalues --- 0.03993 0.04202 0.05765 0.06250 0.08224 Eigenvalues --- 0.08434 0.08566 0.09625 0.09911 0.10399 Eigenvalues --- 0.10744 0.11495 0.11703 0.14328 0.15581 Eigenvalues --- 0.16751 0.21925 0.22364 0.28332 0.29847 Eigenvalues --- 0.32050 0.35097 0.36438 0.37953 0.38605 Eigenvalues --- 0.40140 0.46171 0.50868 0.57899 0.58980 Eigenvalues --- 0.59872 0.80211 0.88207 1.09772 1.35815 Eigenvalues --- 1.46990 29.95798 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D3 A22 1 0.35884 0.35022 0.33823 0.27724 -0.27413 D1 D4 D2 D5 D7 1 0.26818 0.26294 0.25388 0.23262 0.22401 RFO step: Lambda0=1.335046853D-06 Lambda=-1.26847393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257816 RMS(Int)= 0.08657198 Iteration 2 RMS(Cart)= 0.00585647 RMS(Int)= 0.05241441 Iteration 3 RMS(Cart)= 0.00300871 RMS(Int)= 0.02933764 Iteration 4 RMS(Cart)= 0.00385163 RMS(Int)= 0.02564314 SLEqS3 Cycle: 56 Max:0.209879E-01 RMS: 2859.17 Conv:0.134795E-01 Iteration 5 RMS(Cart)= 0.00005508 RMS(Int)= 0.68744566 New curvilinear step failed, DQL= 5.42D+00 SP=-4.87D-01. ITry= 1 IFail=1 DXMaxC= 4.63D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00236568 RMS(Int)= 0.07402632 Iteration 2 RMS(Cart)= 0.00535244 RMS(Int)= 0.04086684 Iteration 3 RMS(Cart)= 0.00296056 RMS(Int)= 0.02517227 Iteration 4 RMS(Cart)= 0.00385414 RMS(Int)= 0.02273599 SLEqS3 Cycle: 45 Max:0.402396E-01 RMS: 929.766 Conv:0.432740E-02 Iteration 5 RMS(Cart)= 0.05072978 RMS(Int)= 0.00976749 Iteration 6 RMS(Cart)= 0.02444509 RMS(Int)= 0.00885722 SLEqS3 Cycle: 481 Max:0.188508E-01 RMS:0.332887E-02 Conv:0.753423E-02 SLEqS3 Cycle: 56 Max:0.933132E-02 RMS: 1604.95 Conv:0.753423E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-1.14D-02. ITry= 2 IFail=1 DXMaxC= 2.70D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00216463 RMS(Int)= 0.06153965 Iteration 2 RMS(Cart)= 0.00485722 RMS(Int)= 0.03039855 Iteration 3 RMS(Cart)= 0.00289249 RMS(Int)= 0.02195837 SLEqS3 Cycle: 45 Max:0.351488E-01 RMS: 5629.08 Conv:0.257420E-01 Iteration 4 RMS(Cart)= 0.04679970 RMS(Int)= 0.00865075 Iteration 5 RMS(Cart)= 0.02108025 RMS(Int)= 0.00781316 SLEqS3 Cycle: 481 Max:0.830792E-02 RMS:0.193116E-02 Conv:0.150643E-02 SLEqS3 Cycle: 45 Max:0.311876E-01 RMS: 325.287 Conv:0.150643E-02 Iteration 6 RMS(Cart)= 0.00406621 RMS(Int)= 0.00762447 SLEqS3 Cycle: 481 Max:0.781031E-02 RMS:0.136788E-02 Conv:0.933037E-03 SLEqS3 Cycle: 139 Max:0.690720E-02 RMS:0.206092E-02 Conv:0.933037E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-1.08D-02. ITry= 3 IFail=1 DXMaxC= 2.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00197825 RMS(Int)= 0.04915820 Iteration 2 RMS(Cart)= 0.00439050 RMS(Int)= 0.02210530 Iteration 3 RMS(Cart)= 0.00294036 RMS(Int)= 0.01890244 SLEqS3 Cycle: 45 Max:0.307933E-01 RMS: 820.340 Conv:0.368105E-02 Iteration 4 RMS(Cart)= 0.04135528 RMS(Int)= 0.00750673 Iteration 5 RMS(Cart)= 0.00002485 RMS(Int)= 0.69001926 Iteration 6 RMS(Cart)= 0.01659966 RMS(Int)= 0.68535110 Iteration 7 RMS(Cart)= 0.00168949 RMS(Int)= 0.00750690 Iteration 8 RMS(Cart)= 0.02755800 RMS(Int)= 0.00337949 Iteration 9 RMS(Cart)= 0.00034513 RMS(Int)= 0.00123670 Iteration 10 RMS(Cart)= 0.00016367 RMS(Int)= 0.00123657 Iteration 11 RMS(Cart)= 0.00000029 RMS(Int)= 0.00123657 ITry= 4 IFail=0 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09230 -0.00013 0.00000 -0.00111 -0.00078 2.09152 R2 2.51758 -0.00224 0.00000 0.00013 0.00009 2.51767 R3 2.73874 0.00066 0.00000 0.00484 0.00339 2.74213 R4 2.07751 0.00020 0.00000 0.00239 0.00167 2.07918 R5 2.08407 -0.00409 0.00000 -0.00724 -0.00467 2.07940 R6 6.39632 -0.00019 0.00000 -0.05809 -0.04092 6.35540 R7 2.08948 0.00024 0.00000 -0.00028 -0.00020 2.08928 R8 2.51826 0.00071 0.00000 -0.00059 -0.00041 2.51785 R9 2.06368 0.00360 0.00000 0.01750 0.01225 2.07593 R10 2.07550 0.00002 0.00000 0.00041 0.00028 2.07579 R11 2.08278 -0.00170 0.00000 -0.01031 -0.00683 2.07595 R12 2.07277 0.00031 0.00000 0.00567 0.00397 2.07674 R13 2.50512 0.00051 0.00000 0.00247 0.00173 2.50685 R14 2.10754 -0.01103 0.00000 -0.07737 -0.05416 2.05338 R15 2.06617 0.00310 0.00000 0.02150 0.01505 2.08122 A1 2.08679 0.00270 0.00000 0.00832 0.00558 2.09236 A2 1.98257 0.00262 0.00000 -0.00535 -0.00399 1.97859 A3 2.21366 -0.00532 0.00000 -0.00197 -0.00162 2.21203 A4 2.12282 0.00113 0.00000 -0.02291 -0.01643 2.10639 A5 2.19269 -0.00463 0.00000 -0.01312 -0.00841 2.18428 A6 1.96740 0.00354 0.00000 0.03647 0.02511 1.99251 A7 1.98837 0.00163 0.00000 0.00514 0.00355 1.99193 A8 2.19533 -0.00301 0.00000 -0.00422 -0.00300 2.19233 A9 2.09883 0.00140 0.00000 -0.00005 -0.00008 2.09874 A10 2.15068 -0.00090 0.00000 0.00173 0.00100 2.15168 A11 2.11830 0.00127 0.00000 0.01267 0.00866 2.12696 A12 2.01420 -0.00038 0.00000 -0.01454 -0.01039 2.00382 A13 0.58506 -0.00046 0.00000 0.02611 0.01731 0.60237 A14 1.66004 -0.00070 0.00000 0.00853 0.00580 1.66584 A15 2.33214 0.00100 0.00000 -0.00054 0.00025 2.33239 A16 2.01946 -0.00103 0.00000 0.01937 0.01374 2.03320 A17 2.12124 0.00117 0.00000 -0.00484 -0.00357 2.11766 A18 2.14245 -0.00013 0.00000 -0.01435 -0.01013 2.13232 A19 2.14755 -0.00121 0.00000 -0.00396 -0.00279 2.14476 A20 2.14183 0.00087 0.00000 0.00693 0.00483 2.14666 A21 1.99375 0.00034 0.00000 -0.00281 -0.00199 1.99176 A22 2.25738 -0.00072 0.00000 -0.06039 -0.04260 2.21477 A23 5.04685 0.00129 0.00000 -0.08900 -0.05712 4.98973 D1 -0.01662 -0.00051 0.00000 -0.03691 -0.02896 -0.04558 D2 3.09788 0.00187 0.00000 -0.01459 -0.00699 3.09089 D3 -3.13723 -0.00080 0.00000 -0.09961 -0.07295 3.07300 D4 -0.02274 0.00158 0.00000 -0.07730 -0.05098 -0.07372 D5 -0.74307 0.00011 0.00000 0.02478 0.01739 -0.72568 D6 2.35963 0.00075 0.00000 0.05065 0.03552 2.39515 D7 2.37861 0.00039 0.00000 0.08444 0.05904 2.43765 D8 -0.80188 0.00103 0.00000 0.11030 0.07717 -0.72471 D9 1.70387 0.00019 0.00000 0.56806 0.39588 2.09975 D10 -2.55360 -0.00013 0.00000 0.55156 0.38702 -2.16658 D11 -0.12819 -0.00006 0.00000 0.54883 0.38484 0.25665 D12 2.26628 -0.00026 0.00000 -0.03381 -0.02746 2.23882 D13 -1.99119 -0.00058 0.00000 -0.05031 -0.03632 -2.02751 D14 0.43422 -0.00051 0.00000 -0.05304 -0.03850 0.39572 D15 0.02858 -0.00033 0.00000 -0.05109 -0.03575 -0.00718 D16 -3.10998 -0.00037 0.00000 0.00624 0.00437 -3.10561 D17 3.12902 0.00034 0.00000 -0.02362 -0.01654 3.11248 D18 -0.00955 0.00031 0.00000 0.03371 0.02359 0.01404 D19 -2.40675 -0.00061 0.00000 -0.02460 -0.01802 -2.42477 D20 0.72318 -0.00015 0.00000 -0.00682 -0.00557 0.71760 D21 -3.10442 -0.00066 0.00000 -0.05744 -0.03939 3.13937 D22 0.02551 -0.00020 0.00000 -0.03966 -0.02695 -0.00144 D23 0.02653 -0.00056 0.00000 -0.03607 -0.02527 0.00126 D24 -3.12673 -0.00011 0.00000 -0.01830 -0.01283 -3.13955 Item Value Threshold Converged? Maximum Force 0.011029 0.000015 NO RMS Force 0.002140 0.000010 NO Maximum Displacement 0.215103 0.000060 NO RMS Displacement 0.062914 0.000040 NO Predicted change in Energy=-9.110503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559154 1.053219 -0.681364 2 1 0 -1.721331 1.504054 -1.679072 3 6 0 -0.420060 0.413965 -0.419008 4 1 0 0.347163 0.291102 -1.198006 5 1 0 -0.149510 -0.025373 0.552896 6 6 0 -2.686859 1.221188 0.216231 7 1 0 -3.152079 2.223292 0.174866 8 6 0 -3.181385 0.284440 1.024441 9 1 0 -2.775499 -0.734529 1.085586 10 1 0 -4.060848 0.468952 1.656196 11 6 0 2.901459 -1.410755 0.264866 12 1 0 2.315141 -0.598141 0.715083 13 1 0 2.572458 -2.435075 0.489018 14 6 0 3.952317 -1.158818 -0.504554 15 1 0 4.550985 -1.942530 -0.960728 16 1 0 4.294922 -0.138140 -0.736451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106786 0.000000 3 C 1.332295 2.114087 0.000000 4 H 2.117023 2.445679 1.100256 0.000000 5 H 2.161910 3.129130 1.100370 1.847295 0.000000 6 C 1.451071 2.145793 2.488677 3.474250 2.846998 7 H 2.153976 2.449782 3.330208 4.226445 3.770256 8 C 2.476373 3.305783 3.118532 4.170128 3.083927 9 H 2.792427 3.710237 3.021744 4.002215 2.771729 10 H 3.473331 4.203426 4.191042 5.254394 4.093922 11 C 5.183009 5.800448 3.850944 3.400108 3.363131 12 H 4.437028 5.142404 3.129193 2.885065 2.535522 13 H 5.532468 6.217233 4.230450 3.902567 3.635912 14 C 5.941438 6.376572 4.647434 3.947186 4.384961 15 H 6.810753 7.192838 5.527913 4.766292 5.297282 16 H 5.974326 6.307189 4.757798 3.997759 4.629050 6 7 8 9 10 6 C 0.000000 7 H 1.105601 0.000000 8 C 1.332388 2.117023 0.000000 9 H 2.142070 3.117680 1.098535 0.000000 10 H 2.127723 2.469394 1.098460 1.850968 0.000000 11 C 6.177279 7.061142 6.360159 5.775700 7.344577 12 H 5.345916 6.175987 5.575523 5.105927 6.532811 13 H 6.411169 7.387111 6.386638 5.643438 7.334605 14 C 7.089613 7.897641 7.437104 6.926188 8.457499 15 H 7.986284 8.830677 8.287933 7.702210 9.318112 16 H 7.176394 7.865411 7.692495 7.325732 8.712761 11 12 13 14 15 11 C 0.000000 12 H 1.098547 0.000000 13 H 1.098962 1.868594 0.000000 14 C 1.326568 2.117125 2.126036 0.000000 15 H 2.122687 3.100762 2.501786 1.086601 0.000000 16 H 2.136334 2.497615 3.121629 1.101335 1.836217 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 -1.663971 -0.950011 0.157457 2 1 0 -1.872749 -1.965977 0.543725 3 6 0 -0.408414 -0.508869 0.094365 4 1 0 0.423406 -1.127880 0.462418 5 1 0 -0.098727 0.464404 -0.315082 6 6 0 -2.860850 -0.217978 -0.212969 7 1 0 -3.615184 -0.825316 -0.746331 8 6 0 -3.100705 1.064482 0.057262 9 1 0 -2.398754 1.706240 0.606980 10 1 0 -4.045139 1.549658 -0.224273 11 6 0 3.247335 0.691219 -0.063930 12 1 0 2.395746 0.592964 -0.750914 13 1 0 3.242957 1.566777 0.600221 14 6 0 4.226806 -0.203283 -0.047047 15 1 0 5.081382 -0.129906 0.620049 16 1 0 4.245865 -1.084316 -0.707620 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3140007 0.7283610 0.6837003 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 121.5479849226 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005296 -0.000366 -0.000208 Ang= 0.61 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) = 0.761573932664E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0036 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 -0.002598327 -0.002492862 -0.001202535 2 1 0.000448960 -0.000019693 -0.000065178 3 6 0.002258756 -0.001022210 0.000009549 4 1 0.001008284 0.001144158 0.001384686 5 1 -0.003706520 0.000701943 -0.001610780 6 6 0.002422090 0.002721765 0.001845220 7 1 -0.000206253 0.000058912 -0.000067362 8 6 -0.001258373 -0.002411444 -0.000901433 9 1 0.001087819 0.001120516 0.000312017 10 1 0.000702470 0.000199551 0.000409518 11 6 0.002433116 0.001373088 -0.001232816 12 1 -0.002210702 -0.001874944 0.000963735 13 1 -0.001179156 0.001695330 0.000806292 14 6 -0.002385636 0.006160195 0.001882206 15 1 0.004396077 -0.006145495 -0.003396908 16 1 -0.001212606 -0.001208808 0.000863789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006160195 RMS 0.002106906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008280562 RMS 0.001798934 Search for a saddle point. Step number 33 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.23475 -0.00104 0.01278 0.01956 0.03332 Eigenvalues --- 0.04010 0.04219 0.05675 0.05857 0.07837 Eigenvalues --- 0.08432 0.08576 0.09625 0.09943 0.10399 Eigenvalues --- 0.10774 0.11498 0.11688 0.14257 0.15461 Eigenvalues --- 0.16759 0.22344 0.22574 0.29795 0.30110 Eigenvalues --- 0.32191 0.35167 0.36452 0.38019 0.38849 Eigenvalues --- 0.40271 0.47906 0.53695 0.57856 0.59684 Eigenvalues --- 0.60443 0.80344 0.87685 1.09692 1.34607 Eigenvalues --- 1.46338 30.52422 Eigenvectors required to have negative eigenvalues: D6 D8 D17 A22 D4 1 0.35783 0.34785 0.33663 -0.30469 0.28913 D2 D3 D1 D5 D7 1 0.27856 0.25306 0.24249 0.23185 0.22186 RFO step: Lambda0=1.057822093D-05 Lambda=-1.21661999D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03030582 RMS(Int)= 0.06740280 Iteration 2 RMS(Cart)= 0.00549724 RMS(Int)= 0.02391696 Iteration 3 RMS(Cart)= 0.00351685 RMS(Int)= 0.00065665 Iteration 4 RMS(Cart)= 0.00060603 RMS(Int)= 0.00065250 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00065250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09152 -0.00002 0.00000 0.00014 0.00014 2.09167 R2 2.51767 -0.00097 0.00000 0.00001 0.00001 2.51769 R3 2.74213 -0.00095 0.00000 -0.00086 -0.00086 2.74127 R4 2.07918 -0.00041 0.00000 -0.00086 -0.00086 2.07833 R5 2.07940 -0.00283 0.00000 -0.00065 -0.00019 2.07921 R6 6.35540 -0.00012 0.00000 -0.02174 -0.02185 6.33355 R7 2.08928 0.00014 0.00000 -0.00072 -0.00072 2.08856 R8 2.51785 0.00046 0.00000 0.00040 0.00040 2.51825 R9 2.07593 -0.00062 0.00000 -0.00634 -0.00634 2.06958 R10 2.07579 -0.00029 0.00000 -0.00198 -0.00198 2.07381 R11 2.07595 0.00021 0.00000 0.00212 0.00200 2.07795 R12 2.07674 -0.00106 0.00000 -0.00408 -0.00408 2.07265 R13 2.50685 0.00078 0.00000 -0.00111 -0.00111 2.50574 R14 2.05338 0.00828 0.00000 0.06186 0.06186 2.11524 R15 2.08122 -0.00168 0.00000 -0.01513 -0.01513 2.06609 A1 2.09236 0.00209 0.00000 -0.00282 -0.00285 2.08951 A2 1.97859 0.00303 0.00000 0.00668 0.00664 1.98523 A3 2.21203 -0.00510 0.00000 -0.00357 -0.00361 2.20843 A4 2.10639 0.00324 0.00000 0.00975 0.01002 2.11641 A5 2.18428 -0.00457 0.00000 0.00102 -0.00006 2.18422 A6 1.99251 0.00133 0.00000 -0.01064 -0.01032 1.98219 A7 1.99193 0.00159 0.00000 0.00472 0.00463 1.99656 A8 2.19233 -0.00303 0.00000 -0.01294 -0.01302 2.17931 A9 2.09874 0.00145 0.00000 0.00779 0.00770 2.10645 A10 2.15168 -0.00108 0.00000 -0.01505 -0.01541 2.13627 A11 2.12696 0.00057 0.00000 0.00062 0.00026 2.12722 A12 2.00382 0.00057 0.00000 0.01620 0.01584 2.01966 A13 0.60237 -0.00112 0.00000 -0.01290 -0.01338 0.58899 A14 1.66584 -0.00116 0.00000 0.00307 0.00314 1.66898 A15 2.33239 0.00102 0.00000 0.00999 0.01025 2.34264 A16 2.03320 -0.00185 0.00000 0.01500 0.01488 2.04808 A17 2.11766 0.00151 0.00000 -0.00852 -0.00832 2.10934 A18 2.13232 0.00035 0.00000 -0.00645 -0.00658 2.12573 A19 2.14476 0.00030 0.00000 0.00111 0.00109 2.14585 A20 2.14666 -0.00111 0.00000 -0.00034 -0.00036 2.14630 A21 1.99176 0.00081 0.00000 -0.00077 -0.00079 1.99097 A22 2.21477 0.00010 0.00000 -0.03678 -0.03542 2.17935 A23 4.98973 0.00068 0.00000 -0.07422 -0.07197 4.91776 D1 -0.04558 0.00074 0.00000 0.00812 0.00656 -0.03901 D2 3.09089 0.00106 0.00000 0.04114 0.04273 3.13362 D3 3.07300 0.00177 0.00000 0.02453 0.02293 3.09594 D4 -0.07372 0.00209 0.00000 0.05754 0.05910 -0.01461 D5 -0.72568 0.00096 0.00000 -0.02252 -0.02252 -0.74820 D6 2.39515 0.00117 0.00000 -0.04672 -0.04668 2.34846 D7 2.43765 -0.00001 0.00000 -0.03791 -0.03795 2.39970 D8 -0.72471 0.00020 0.00000 -0.06211 -0.06212 -0.78683 D9 2.09975 0.00053 0.00000 0.41213 0.41120 2.51095 D10 -2.16658 -0.00048 0.00000 0.42665 0.42708 -1.73950 D11 0.25665 -0.00007 0.00000 0.43601 0.43635 0.69300 D12 2.23882 0.00030 0.00000 -0.02927 -0.03117 2.20765 D13 -2.02751 -0.00070 0.00000 -0.01474 -0.01529 -2.04280 D14 0.39572 -0.00030 0.00000 -0.00538 -0.00602 0.38970 D15 -0.00718 0.00095 0.00000 0.02843 0.02844 0.02127 D16 -3.10561 -0.00079 0.00000 -0.02433 -0.02432 -3.12993 D17 3.11248 0.00117 0.00000 0.00281 0.00279 3.11527 D18 0.01404 -0.00057 0.00000 -0.04995 -0.04997 -0.03593 D19 -2.42477 -0.00017 0.00000 -0.01120 -0.01183 -2.43660 D20 0.71760 -0.00019 0.00000 -0.02446 -0.02509 0.69251 D21 3.13937 0.00043 0.00000 0.01480 0.01548 -3.12833 D22 -0.00144 0.00040 0.00000 0.00154 0.00222 0.00078 D23 0.00126 -0.00020 0.00000 0.00291 0.00286 0.00412 D24 -3.13955 -0.00022 0.00000 -0.01035 -0.01040 3.13323 Item Value Threshold Converged? Maximum Force 0.008281 0.000015 NO RMS Force 0.001799 0.000010 NO Maximum Displacement 0.078780 0.000060 NO RMS Displacement 0.025528 0.000040 NO Predicted change in Energy=-7.824740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555378 1.041802 -0.675954 2 1 0 -1.713746 1.475920 -1.681739 3 6 0 -0.412658 0.415061 -0.399512 4 1 0 0.367437 0.286903 -1.164099 5 1 0 -0.158804 -0.041406 0.568882 6 6 0 -2.677785 1.227965 0.223957 7 1 0 -3.128134 2.236680 0.189402 8 6 0 -3.192518 0.279720 1.006069 9 1 0 -2.783787 -0.735623 1.043897 10 1 0 -4.051188 0.472143 1.661796 11 6 0 2.890522 -1.398663 0.264776 12 1 0 2.293079 -0.577723 0.686972 13 1 0 2.576189 -2.422931 0.499387 14 6 0 3.941302 -1.149230 -0.504554 15 1 0 4.566168 -1.957245 -0.962340 16 1 0 4.267022 -0.136522 -0.756940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106862 0.000000 3 C 1.332303 2.112429 0.000000 4 H 2.122587 2.452149 1.099803 0.000000 5 H 2.161799 3.128166 1.100269 1.840636 0.000000 6 C 1.450619 2.150008 2.486026 3.476446 2.841750 7 H 2.156417 2.465851 3.322487 4.225235 3.761729 8 C 2.467833 3.292716 3.117948 4.169288 3.081831 9 H 2.761542 3.669469 3.004955 3.981333 2.756467 10 H 3.466793 4.201242 4.182242 5.248261 4.075396 11 C 5.158184 5.766405 3.826470 3.353920 3.351568 12 H 4.392158 5.087523 3.080111 2.807515 2.512630 13 H 5.518663 6.193698 4.218462 3.871559 3.627213 14 C 5.919754 6.344820 4.627635 3.907684 4.380685 15 H 6.822728 7.193154 5.543764 4.765107 5.323573 16 H 5.940989 6.262971 4.725612 3.943582 4.621124 6 7 8 9 10 6 C 0.000000 7 H 1.105221 0.000000 8 C 1.332598 2.121505 0.000000 9 H 2.130543 3.111803 1.095177 0.000000 10 H 2.127177 2.476603 1.097414 1.856557 0.000000 11 C 6.156857 7.031757 6.353728 5.765798 7.323859 12 H 5.308897 6.128457 5.561368 5.091846 6.504016 13 H 6.403838 7.372066 6.390542 5.645603 7.324942 14 C 7.070651 7.869109 7.430698 6.913435 8.438117 15 H 8.001732 8.838427 8.311188 7.716163 9.329889 16 H 7.145232 7.824064 7.676340 7.301769 8.684088 11 12 13 14 15 11 C 0.000000 12 H 1.099604 0.000000 13 H 1.096801 1.876201 0.000000 14 C 1.325981 2.112580 2.119845 0.000000 15 H 2.150725 3.128936 2.512673 1.119336 0.000000 16 H 2.128768 2.485154 3.108848 1.093330 1.856531 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 -1.654208 -0.940484 0.168504 2 1 0 -1.852239 -1.949648 0.577791 3 6 0 -0.400978 -0.496349 0.083704 4 1 0 0.444036 -1.099337 0.446919 5 1 0 -0.102382 0.485288 -0.313562 6 6 0 -2.852837 -0.223517 -0.223341 7 1 0 -3.594845 -0.837048 -0.766035 8 6 0 -3.107544 1.051510 0.068633 9 1 0 -2.403021 1.677930 0.626000 10 1 0 -4.037479 1.543138 -0.244163 11 6 0 3.234245 0.688155 -0.071134 12 1 0 2.372394 0.559180 -0.741735 13 1 0 3.241400 1.574089 0.575427 14 6 0 4.215553 -0.203256 -0.045712 15 1 0 5.102355 -0.113289 0.631340 16 1 0 4.224392 -1.096646 -0.675906 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4538233 0.7314009 0.6873425 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 121.6540681018 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002115 -0.000140 -0.000575 Ang= 0.25 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) = 0.763176661659E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0036 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 0.000181291 -0.000625612 -0.001975836 2 1 0.000204364 0.000494976 0.000321914 3 6 0.001347798 -0.003917382 -0.000128815 4 1 0.000608495 0.001697829 0.000580114 5 1 -0.003317318 0.002158382 -0.000642752 6 6 0.000033135 0.001137673 -0.000362903 7 1 0.000330022 0.000131773 0.000513797 8 6 0.001044730 0.001564275 0.001436886 9 1 0.000262726 -0.001851118 0.000669906 10 1 -0.000519591 -0.000794741 -0.000274908 11 6 0.003250361 0.001965586 -0.002878058 12 1 -0.002187568 -0.003037186 0.001550754 13 1 -0.002236104 0.000884077 0.001958714 14 6 0.007519331 -0.011719282 -0.006519248 15 1 -0.007658785 0.009199421 0.006173019 16 1 0.001137113 0.002711328 -0.000422583 ------------------------------------------------------------------- Cartesian Forces: Max 0.011719282 RMS 0.003320542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013440917 RMS 0.002222379 Search for a saddle point. Step number 34 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.23649 -0.00093 0.01301 0.01961 0.03433 Eigenvalues --- 0.03902 0.04248 0.04899 0.05908 0.07538 Eigenvalues --- 0.08432 0.08581 0.09608 0.09948 0.10383 Eigenvalues --- 0.10772 0.11482 0.11675 0.14120 0.15286 Eigenvalues --- 0.16749 0.22383 0.22716 0.28108 0.29992 Eigenvalues --- 0.32386 0.35090 0.36382 0.37948 0.38688 Eigenvalues --- 0.40185 0.47332 0.55942 0.57582 0.59660 Eigenvalues --- 0.64443 0.79985 0.86579 1.09159 1.29245 Eigenvalues --- 1.43606 28.30552 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D4 D2 1 0.35834 0.34754 0.33693 0.32233 0.31095 A22 D5 D7 D3 D1 1 -0.29822 0.23223 0.22144 0.22057 0.20919 RFO step: Lambda0=7.347948052D-07 Lambda=-1.43559447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05806172 RMS(Int)= 0.07521973 Iteration 2 RMS(Cart)= 0.01099928 RMS(Int)= 0.03185986 Iteration 3 RMS(Cart)= 0.00898817 RMS(Int)= 0.00162367 Iteration 4 RMS(Cart)= 0.00160593 RMS(Int)= 0.00160638 Iteration 5 RMS(Cart)= 0.00000541 RMS(Int)= 0.00160638 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00160638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09167 -0.00013 0.00000 -0.00132 -0.00132 2.09034 R2 2.51769 -0.00136 0.00000 -0.00019 -0.00019 2.51750 R3 2.74127 0.00036 0.00000 0.00073 0.00073 2.74200 R4 2.07833 -0.00017 0.00000 -0.00002 -0.00002 2.07830 R5 2.07921 -0.00253 0.00000 -0.00251 -0.00103 2.07818 R6 6.33355 -0.00010 0.00000 -0.03606 -0.03622 6.29733 R7 2.08856 -0.00003 0.00000 0.00021 0.00021 2.08877 R8 2.51825 0.00154 0.00000 -0.00069 -0.00069 2.51756 R9 2.06958 0.00184 0.00000 0.00623 0.00623 2.07581 R10 2.07381 0.00010 0.00000 0.00140 0.00140 2.07521 R11 2.07795 -0.00050 0.00000 -0.00382 -0.00484 2.07311 R12 2.07265 0.00023 0.00000 0.00444 0.00444 2.07710 R13 2.50574 0.00127 0.00000 0.00180 0.00180 2.50754 R14 2.11524 -0.01344 0.00000 -0.07399 -0.07399 2.04125 R15 2.06609 0.00295 0.00000 0.01289 0.01289 2.07898 A1 2.08951 0.00244 0.00000 0.00698 0.00695 2.09646 A2 1.98523 0.00232 0.00000 0.00127 0.00124 1.98647 A3 2.20843 -0.00476 0.00000 -0.00833 -0.00836 2.20006 A4 2.11641 0.00224 0.00000 -0.00143 0.00056 2.11697 A5 2.18422 -0.00460 0.00000 -0.00807 -0.01355 2.17067 A6 1.98219 0.00240 0.00000 0.00843 0.01077 1.99295 A7 1.99656 0.00056 0.00000 0.00138 0.00135 1.99790 A8 2.17931 -0.00095 0.00000 0.00200 0.00197 2.18127 A9 2.10645 0.00042 0.00000 -0.00278 -0.00282 2.10363 A10 2.13627 0.00057 0.00000 0.01114 0.01068 2.14695 A11 2.12722 0.00039 0.00000 0.00157 0.00110 2.12832 A12 2.01966 -0.00096 0.00000 -0.01226 -0.01272 2.00693 A13 0.58899 -0.00101 0.00000 -0.00718 -0.00928 0.57971 A14 1.66898 -0.00174 0.00000 -0.01614 -0.01604 1.65294 A15 2.34264 0.00125 0.00000 0.00796 0.00874 2.35138 A16 2.04808 -0.00267 0.00000 -0.02132 -0.02138 2.02670 A17 2.10934 0.00184 0.00000 0.01392 0.01426 2.12360 A18 2.12573 0.00083 0.00000 0.00734 0.00701 2.13274 A19 2.14585 -0.00107 0.00000 -0.00629 -0.00635 2.13951 A20 2.14630 0.00060 0.00000 0.00184 0.00178 2.14808 A21 1.99097 0.00047 0.00000 0.00466 0.00460 1.99557 A22 2.17935 0.00018 0.00000 -0.05409 -0.04751 2.13184 A23 4.91776 0.00035 0.00000 -0.05090 -0.04759 4.87018 D1 -0.03901 0.00121 0.00000 -0.03266 -0.03548 -0.07450 D2 3.13362 -0.00052 0.00000 0.01249 0.01534 -3.13423 D3 3.09594 0.00193 0.00000 -0.04808 -0.05093 3.04501 D4 -0.01461 0.00020 0.00000 -0.00293 -0.00011 -0.01472 D5 -0.74820 0.00058 0.00000 0.00385 0.00385 -0.74434 D6 2.34846 0.00130 0.00000 0.01911 0.01913 2.36759 D7 2.39970 -0.00011 0.00000 0.01846 0.01843 2.41813 D8 -0.78683 0.00061 0.00000 0.03372 0.03371 -0.75312 D9 2.51095 0.00093 0.00000 0.44233 0.44060 2.95155 D10 -1.73950 -0.00095 0.00000 0.40895 0.40946 -1.33004 D11 0.69300 0.00002 0.00000 0.41921 0.41974 1.11274 D12 2.20765 0.00088 0.00000 -0.02485 -0.02814 2.17951 D13 -2.04280 -0.00100 0.00000 -0.05824 -0.05928 -2.10208 D14 0.38970 -0.00003 0.00000 -0.04797 -0.04900 0.34069 D15 0.02127 -0.00026 0.00000 -0.02769 -0.02767 -0.00641 D16 -3.12993 0.00027 0.00000 0.03189 0.03189 -3.09804 D17 3.11527 0.00051 0.00000 -0.01142 -0.01142 3.10385 D18 -0.03593 0.00103 0.00000 0.04816 0.04814 0.01222 D19 -2.43660 -0.00038 0.00000 -0.02491 -0.02625 -2.46284 D20 0.69251 0.00009 0.00000 -0.00362 -0.00496 0.68755 D21 -3.12833 -0.00013 0.00000 -0.02404 -0.02250 3.13235 D22 0.00078 0.00034 0.00000 -0.00275 -0.00122 -0.00044 D23 0.00412 -0.00029 0.00000 -0.03250 -0.03269 -0.02858 D24 3.13323 0.00019 0.00000 -0.01121 -0.01141 3.12182 Item Value Threshold Converged? Maximum Force 0.013441 0.000015 NO RMS Force 0.002222 0.000010 NO Maximum Displacement 0.176724 0.000060 NO RMS Displacement 0.062410 0.000040 NO Predicted change in Energy=-5.940074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521720 1.068626 -0.665137 2 1 0 -1.673057 1.503686 -1.670828 3 6 0 -0.373905 0.462819 -0.364661 4 1 0 0.412213 0.321102 -1.120620 5 1 0 -0.151620 0.001410 0.608522 6 6 0 -2.667923 1.210550 0.213206 7 1 0 -3.154658 2.202178 0.174202 8 6 0 -3.155027 0.247860 0.994747 9 1 0 -2.725000 -0.761972 1.039006 10 1 0 -4.051347 0.397818 1.611240 11 6 0 2.863463 -1.376870 0.270105 12 1 0 2.275523 -0.542851 0.672903 13 1 0 2.534828 -2.384962 0.559738 14 6 0 3.897276 -1.174836 -0.536843 15 1 0 4.491268 -1.984365 -0.935121 16 1 0 4.227406 -0.173342 -0.850458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106162 0.000000 3 C 1.332204 2.115956 0.000000 4 H 2.122817 2.459590 1.099790 0.000000 5 H 2.153678 3.125226 1.099725 1.846630 0.000000 6 C 1.451003 2.150645 2.481039 3.472384 2.819588 7 H 2.157757 2.467219 3.323903 4.235278 3.748366 8 C 2.469121 3.298276 3.103037 4.147932 3.038151 9 H 2.775442 3.685511 2.999675 3.959690 2.718521 10 H 3.468557 4.201331 4.175164 5.233767 4.046042 11 C 5.107344 5.713566 3.777292 3.290267 3.332403 12 H 4.336618 5.027193 3.017843 2.726731 2.488250 13 H 5.466550 6.148439 4.174338 3.827778 3.593627 14 C 5.866438 6.284027 4.577613 3.837224 4.369093 15 H 6.749050 7.120861 5.475769 4.689167 5.280393 16 H 5.884665 6.188771 4.670413 3.856574 4.618986 6 7 8 9 10 6 C 0.000000 7 H 1.105332 0.000000 8 C 1.332234 2.119588 0.000000 9 H 2.139170 3.117479 1.098473 0.000000 10 H 2.128120 2.474842 1.098154 1.852501 0.000000 11 C 6.106899 7.002611 6.275912 5.674525 7.263798 12 H 5.265301 6.104978 5.497243 5.018693 6.464875 13 H 6.333752 7.318521 6.284539 5.525359 7.226841 14 C 7.025274 7.851088 7.355597 6.819700 8.382607 15 H 7.923393 8.787373 8.195916 7.580630 9.226864 16 H 7.112813 7.822269 7.621188 7.228590 8.655861 11 12 13 14 15 11 C 0.000000 12 H 1.097045 0.000000 13 H 1.099153 1.863711 0.000000 14 C 1.326933 2.119663 2.126772 0.000000 15 H 2.114561 3.094064 2.494542 1.080180 0.000000 16 H 2.136465 2.503400 3.121656 1.100150 1.832102 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 -1.635481 -0.950369 0.155651 2 1 0 -1.825788 -1.954327 0.579263 3 6 0 -0.386669 -0.504197 0.028508 4 1 0 0.468695 -1.086451 0.401162 5 1 0 -0.118080 0.482437 -0.376224 6 6 0 -2.841760 -0.223406 -0.193385 7 1 0 -3.613388 -0.832511 -0.698698 8 6 0 -3.065481 1.061091 0.080226 9 1 0 -2.342039 1.694709 0.611076 10 1 0 -4.014823 1.552082 -0.172001 11 6 0 3.196565 0.684217 -0.098156 12 1 0 2.339638 0.519559 -0.763041 13 1 0 3.181383 1.612683 0.489941 14 6 0 4.180758 -0.200139 0.002000 15 1 0 5.035184 -0.049240 0.645409 16 1 0 4.201625 -1.142120 -0.565949 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4230991 0.7460116 0.6990146 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 121.9720421018 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003393 -0.000238 -0.000061 Ang= 0.39 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) = 0.762138194141E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0036 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 -0.000984915 -0.001054372 -0.001510915 2 1 0.000450494 0.000711994 0.000238193 3 6 -0.000222928 -0.006709592 -0.001582425 4 1 0.001493149 0.003136754 0.001600488 5 1 -0.001749325 0.002443379 -0.000343978 6 6 0.001293166 0.002705878 0.001009275 7 1 0.000087403 0.000015992 0.000122390 8 6 -0.001933462 -0.002411602 -0.000899426 9 1 0.000978675 0.000970764 0.000808627 10 1 0.000748656 0.000192925 0.000715510 11 6 0.001402203 0.000553841 -0.002881451 12 1 -0.002304064 -0.000599622 0.001362851 13 1 -0.000318657 0.001570931 0.001297362 14 6 -0.005070574 0.008499361 0.004409194 15 1 0.006990253 -0.009677010 -0.005340294 16 1 -0.000860074 -0.000349620 0.000994599 ------------------------------------------------------------------- Cartesian Forces: Max 0.009677010 RMS 0.002933881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013065317 RMS 0.002068062 Search for a saddle point. Step number 35 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.21134 -0.00132 0.01297 0.01817 0.02791 Eigenvalues --- 0.03594 0.04262 0.04442 0.05977 0.07351 Eigenvalues --- 0.08434 0.08585 0.09607 0.09943 0.10356 Eigenvalues --- 0.10766 0.11443 0.11668 0.13855 0.15013 Eigenvalues --- 0.16736 0.22066 0.22756 0.23760 0.30127 Eigenvalues --- 0.32446 0.34970 0.36325 0.37827 0.38473 Eigenvalues --- 0.40110 0.46245 0.55997 0.57467 0.59615 Eigenvalues --- 0.65902 0.78727 0.86085 1.08190 1.23106 Eigenvalues --- 1.42280 25.11622 Eigenvectors required to have negative eigenvalues: D6 D8 D4 D17 D2 1 -0.36152 -0.35158 -0.34630 -0.33896 -0.33573 A22 D5 D7 D15 D3 1 0.25025 -0.23385 -0.22390 -0.20401 -0.19426 RFO step: Lambda0=6.946954316D-06 Lambda=-1.89463310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00805206 RMS(Int)= 0.09128377 Iteration 2 RMS(Cart)= 0.00693966 RMS(Int)= 0.08613775 Iteration 3 RMS(Cart)= 0.00619165 RMS(Int)= 0.08102505 Iteration 4 RMS(Cart)= 0.00554552 RMS(Int)= 0.07591274 Iteration 5 RMS(Cart)= 0.00498965 RMS(Int)= 0.07076133 Iteration 6 RMS(Cart)= 0.00451641 RMS(Int)= 0.06551872 Iteration 7 RMS(Cart)= 0.00412272 RMS(Int)= 0.06010924 Iteration 8 RMS(Cart)= 0.00381156 RMS(Int)= 0.05441274 Iteration 9 RMS(Cart)= 0.00359881 RMS(Int)= 0.04821393 Iteration 10 RMS(Cart)= 0.00372500 RMS(Int)= 0.04064631 Iteration 11 RMS(Cart)= 0.00622502 RMS(Int)= 0.02583062 Iteration 12 RMS(Cart)= 0.00635308 RMS(Int)= 0.01045371 Iteration 13 RMS(Cart)= 0.00505952 RMS(Int)= 0.00298532 Iteration 14 RMS(Cart)= 0.00124517 RMS(Int)= 0.00287943 Iteration 15 RMS(Cart)= 0.00001750 RMS(Int)= 0.00287936 Iteration 16 RMS(Cart)= 0.00000152 RMS(Int)= 0.00287936 Iteration 17 RMS(Cart)= 0.00000001 RMS(Int)= 0.00287936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09034 0.00000 0.00000 -0.00021 -0.00021 2.09013 R2 2.51750 -0.00015 0.00000 0.00138 0.00138 2.51889 R3 2.74200 0.00028 0.00000 0.00227 0.00227 2.74427 R4 2.07830 -0.00044 0.00000 -0.00380 -0.00380 2.07451 R5 2.07818 -0.00191 0.00000 0.00423 0.00179 2.07997 R6 6.29733 -0.00011 0.00000 -0.03203 -0.03202 6.26531 R7 2.08877 -0.00003 0.00000 -0.00075 -0.00075 2.08803 R8 2.51756 0.00134 0.00000 0.00182 0.00182 2.51938 R9 2.07581 -0.00048 0.00000 -0.00300 -0.00300 2.07281 R10 2.07521 -0.00018 0.00000 -0.00192 -0.00192 2.07329 R11 2.07311 0.00128 0.00000 0.00763 0.01002 2.08313 R12 2.07710 -0.00100 0.00000 -0.00690 -0.00690 2.07019 R13 2.50754 0.00055 0.00000 -0.00043 -0.00043 2.50711 R14 2.04125 0.01307 0.00000 0.07942 0.07942 2.12066 R15 2.07898 -0.00086 0.00000 -0.00775 -0.00775 2.07123 A1 2.09646 0.00157 0.00000 -0.00175 -0.00177 2.09469 A2 1.98647 0.00191 0.00000 0.00302 0.00300 1.98948 A3 2.20006 -0.00346 0.00000 -0.00107 -0.00109 2.19897 A4 2.11697 0.00232 0.00000 0.01852 0.01239 2.12936 A5 2.17067 -0.00329 0.00000 -0.01739 -0.00594 2.16473 A6 1.99295 0.00124 0.00000 0.00207 -0.00412 1.98883 A7 1.99790 0.00072 0.00000 0.00153 0.00152 1.99942 A8 2.18127 -0.00141 0.00000 -0.00517 -0.00518 2.17609 A9 2.10363 0.00071 0.00000 0.00340 0.00339 2.10702 A10 2.14695 -0.00059 0.00000 -0.01426 -0.01467 2.13228 A11 2.12832 0.00047 0.00000 0.00662 0.00621 2.13453 A12 2.00693 0.00021 0.00000 0.00983 0.00943 2.01636 A13 0.57971 -0.00077 0.00000 -0.04854 -0.04378 0.53593 A14 1.65294 -0.00081 0.00000 -0.00122 -0.00132 1.65162 A15 2.35138 0.00102 0.00000 0.03611 0.03412 2.38551 A16 2.02670 -0.00146 0.00000 0.00241 0.00176 2.02845 A17 2.12360 0.00125 0.00000 0.00473 0.00529 2.12889 A18 2.13274 0.00022 0.00000 -0.00740 -0.00736 2.12538 A19 2.13951 0.00101 0.00000 -0.00102 -0.00106 2.13845 A20 2.14808 -0.00157 0.00000 -0.00006 -0.00009 2.14799 A21 1.99557 0.00056 0.00000 0.00119 0.00116 1.99672 A22 2.13184 0.00008 0.00000 0.02707 0.01224 2.14408 A23 4.87018 0.00021 0.00000 -0.07374 -0.07455 4.79562 D1 -0.07450 0.00254 0.00000 0.02969 0.03223 -0.04227 D2 -3.13423 -0.00171 0.00000 -0.02099 -0.02352 3.12544 D3 3.04501 0.00391 0.00000 0.04117 0.04370 3.08870 D4 -0.01472 -0.00034 0.00000 -0.00951 -0.01205 -0.02677 D5 -0.74434 0.00100 0.00000 0.00394 0.00394 -0.74040 D6 2.36759 0.00150 0.00000 -0.00528 -0.00527 2.36232 D7 2.41813 -0.00030 0.00000 -0.00687 -0.00688 2.41126 D8 -0.75312 0.00020 0.00000 -0.01609 -0.01609 -0.76921 D9 2.95155 0.00051 0.00000 0.39497 0.39569 -2.93594 D10 -1.33004 -0.00062 0.00000 0.42481 0.42463 -0.90540 D11 1.11274 0.00009 0.00000 0.45449 0.45413 1.56686 D12 2.17951 0.00047 0.00000 -0.03651 -0.03421 2.14530 D13 -2.10208 -0.00066 0.00000 -0.00668 -0.00527 -2.10735 D14 0.34069 0.00005 0.00000 0.02300 0.02422 0.36491 D15 -0.00641 0.00102 0.00000 0.00679 0.00679 0.00039 D16 -3.09804 -0.00117 0.00000 -0.04923 -0.04923 3.13592 D17 3.10385 0.00154 0.00000 -0.00299 -0.00300 3.10085 D18 0.01222 -0.00064 0.00000 -0.05902 -0.05902 -0.04680 D19 -2.46284 -0.00001 0.00000 -0.03433 -0.03289 -2.49574 D20 0.68755 -0.00017 0.00000 -0.04997 -0.04853 0.63902 D21 3.13235 0.00031 0.00000 0.03952 0.03763 -3.11321 D22 -0.00044 0.00016 0.00000 0.02388 0.02199 0.02155 D23 -0.02858 0.00060 0.00000 0.02264 0.02309 -0.00549 D24 3.12182 0.00044 0.00000 0.00700 0.00745 3.12927 Item Value Threshold Converged? Maximum Force 0.013065 0.000015 NO RMS Force 0.002068 0.000010 NO Maximum Displacement 0.165130 0.000060 NO RMS Displacement 0.068928 0.000040 NO Predicted change in Energy= 8.693293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558310 1.072591 -0.685356 2 1 0 -1.732776 1.531520 -1.676463 3 6 0 -0.409630 0.444789 -0.434117 4 1 0 0.369759 0.329650 -1.198590 5 1 0 -0.160908 -0.021566 0.531352 6 6 0 -2.669645 1.220536 0.237655 7 1 0 -3.138373 2.221121 0.235437 8 6 0 -3.149292 0.245400 1.009969 9 1 0 -2.726266 -0.766606 1.003090 10 1 0 -3.989012 0.402198 1.698445 11 6 0 2.854626 -1.372430 0.259324 12 1 0 2.216432 -0.538326 0.594207 13 1 0 2.527418 -2.377744 0.546377 14 6 0 3.937421 -1.175080 -0.481455 15 1 0 4.578651 -2.019235 -0.849656 16 1 0 4.277627 -0.179966 -0.790220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106050 0.000000 3 C 1.332937 2.115449 0.000000 4 H 2.129041 2.468503 1.097781 0.000000 5 H 2.151811 3.123667 1.100673 1.843274 0.000000 6 C 1.452207 2.153667 2.482081 3.477708 2.814753 7 H 2.159534 2.471157 3.324109 4.235692 3.739320 8 C 2.467711 3.298112 3.103367 4.155545 3.038221 9 H 2.756378 3.667208 2.983261 3.954054 2.712690 10 H 3.469906 4.213784 4.166726 5.234210 4.024433 11 C 5.132694 5.764066 3.799805 3.346215 3.315461 12 H 4.298955 5.003644 2.986666 2.716193 2.433667 13 H 5.487727 6.194563 4.189787 3.876904 3.574758 14 C 5.941098 6.395691 4.639296 3.937855 4.376376 15 H 6.873767 7.288730 5.579161 4.832576 5.325531 16 H 5.969761 6.311858 4.742099 3.962058 4.633814 6 7 8 9 10 6 C 0.000000 7 H 1.104936 0.000000 8 C 1.333199 2.122143 0.000000 9 H 2.130218 3.112176 1.096884 0.000000 10 H 2.131740 2.484444 1.097139 1.855841 0.000000 11 C 6.102583 6.987863 6.263217 5.662735 7.214967 12 H 5.205235 6.034667 5.438574 4.964833 6.372712 13 H 6.328695 7.303933 6.270633 5.514122 7.177687 14 C 7.064659 7.881306 7.379947 6.839258 8.370669 15 H 8.013498 8.871895 8.264859 7.639605 9.260724 16 H 7.161181 7.862204 7.653806 7.253594 8.652727 11 12 13 14 15 11 C 0.000000 12 H 1.102347 0.000000 13 H 1.095500 1.866134 0.000000 14 C 1.326705 2.127042 2.119186 0.000000 15 H 2.149524 3.139731 2.506990 1.122206 0.000000 16 H 2.132708 2.508702 3.111262 1.096050 1.864687 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 -1.668819 -0.959772 0.161823 2 1 0 -1.893521 -1.968867 0.554995 3 6 0 -0.406384 -0.538159 0.089571 4 1 0 0.432488 -1.149387 0.447087 5 1 0 -0.107000 0.445460 -0.303296 6 6 0 -2.845239 -0.201763 -0.225940 7 1 0 -3.606574 -0.784507 -0.775177 8 6 0 -3.054138 1.080490 0.073404 9 1 0 -2.331499 1.670854 0.649962 10 1 0 -3.956614 1.617251 -0.244620 11 6 0 3.193504 0.666334 -0.079318 12 1 0 2.295974 0.468296 -0.687914 13 1 0 3.180369 1.584566 0.518006 14 6 0 4.216973 -0.177017 -0.041661 15 1 0 5.123477 0.002356 0.595066 16 1 0 4.247519 -1.106705 -0.621379 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2604894 0.7401406 0.6935583 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 121.8067919770 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002345 0.000106 0.001153 Ang= -0.30 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) = 0.760672933923E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0036 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 -0.000493312 -0.001047466 -0.001944064 2 1 0.000158638 0.000502049 0.000189505 3 6 -0.000345130 -0.003218676 0.001721725 4 1 0.000881936 0.001919448 -0.000144511 5 1 -0.002313319 0.001394690 -0.000931492 6 6 0.000408350 0.000926021 -0.000152336 7 1 0.000540149 0.000207458 0.000545229 8 6 0.001813340 0.000554782 0.000605373 9 1 0.000211618 -0.000885632 0.000975026 10 1 -0.000703693 -0.000353407 -0.000709353 11 6 0.001561081 0.002942988 -0.004115023 12 1 0.000617013 -0.003029718 0.000754391 13 1 -0.001827408 -0.000477649 0.002186404 14 6 0.007505108 -0.011432499 -0.004348051 15 1 -0.008509922 0.011424752 0.005529055 16 1 0.000495551 0.000572858 -0.000161877 ------------------------------------------------------------------- Cartesian Forces: Max 0.011432499 RMS 0.003312305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015270714 RMS 0.002216420 Search for a saddle point. Step number 36 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.16778 -0.00197 0.00590 0.01327 0.02238 Eigenvalues --- 0.03723 0.04252 0.04634 0.06148 0.07200 Eigenvalues --- 0.08432 0.08587 0.09547 0.09894 0.10365 Eigenvalues --- 0.10690 0.11491 0.11640 0.12954 0.14664 Eigenvalues --- 0.16698 0.18014 0.22586 0.23042 0.30301 Eigenvalues --- 0.32331 0.34890 0.36265 0.37670 0.38345 Eigenvalues --- 0.40035 0.44802 0.54316 0.57517 0.59540 Eigenvalues --- 0.61662 0.78855 0.86612 1.08066 1.22597 Eigenvalues --- 1.41818 23.55354 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D4 D2 1 0.36594 0.35852 0.34345 0.33714 0.32927 D5 D7 D15 D3 D1 1 0.23653 0.22912 0.20646 0.20005 0.19219 RFO step: Lambda0=1.196379508D-06 Lambda=-2.20170958D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05004607 RMS(Int)= 0.09369722 Iteration 2 RMS(Cart)= 0.01279321 RMS(Int)= 0.05213135 Iteration 3 RMS(Cart)= 0.01232589 RMS(Int)= 0.00856495 Iteration 4 RMS(Cart)= 0.00340631 RMS(Int)= 0.00264739 Iteration 5 RMS(Cart)= 0.00099335 RMS(Int)= 0.00264290 Iteration 6 RMS(Cart)= 0.00002339 RMS(Int)= 0.00264290 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00264290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09013 0.00001 0.00000 -0.00087 -0.00087 2.08926 R2 2.51889 -0.00162 0.00000 0.00101 0.00101 2.51990 R3 2.74427 -0.00089 0.00000 -0.00413 -0.00413 2.74014 R4 2.07451 0.00053 0.00000 0.00147 0.00147 2.07598 R5 2.07997 -0.00233 0.00000 -0.00803 -0.00601 2.07396 R6 6.26531 -0.00012 0.00000 -0.04245 -0.04235 6.22297 R7 2.08803 -0.00004 0.00000 0.00019 0.00019 2.08822 R8 2.51938 0.00053 0.00000 -0.00031 -0.00031 2.51907 R9 2.07281 0.00089 0.00000 0.00178 0.00178 2.07459 R10 2.07329 0.00004 0.00000 0.00069 0.00069 2.07398 R11 2.08313 -0.00224 0.00000 -0.00390 -0.00622 2.07692 R12 2.07019 0.00156 0.00000 0.00650 0.00650 2.07670 R13 2.50711 -0.00090 0.00000 0.00151 0.00151 2.50861 R14 2.12066 -0.01527 0.00000 -0.07826 -0.07826 2.04240 R15 2.07123 0.00072 0.00000 0.00146 0.00146 2.07269 A1 2.09469 0.00194 0.00000 0.00573 0.00572 2.10041 A2 1.98948 0.00183 0.00000 0.00434 0.00434 1.99381 A3 2.19897 -0.00377 0.00000 -0.01002 -0.01002 2.18895 A4 2.12936 0.00034 0.00000 -0.00743 -0.00185 2.12751 A5 2.16473 -0.00173 0.00000 -0.00167 -0.01341 2.15132 A6 1.98883 0.00143 0.00000 0.00820 0.01363 2.00246 A7 1.99942 0.00029 0.00000 0.00088 0.00088 2.00030 A8 2.17609 -0.00071 0.00000 0.00102 0.00102 2.17711 A9 2.10702 0.00044 0.00000 -0.00180 -0.00180 2.10522 A10 2.13228 0.00102 0.00000 0.00872 0.00844 2.14072 A11 2.13453 -0.00041 0.00000 -0.00275 -0.00303 2.13150 A12 2.01636 -0.00060 0.00000 -0.00576 -0.00604 2.01032 A13 0.53593 0.00014 0.00000 -0.01513 -0.01659 0.51934 A14 1.65162 -0.00124 0.00000 -0.02507 -0.02419 1.62743 A15 2.38551 0.00051 0.00000 0.02276 0.02178 2.40729 A16 2.02845 -0.00156 0.00000 -0.02211 -0.02328 2.00517 A17 2.12889 0.00053 0.00000 0.00496 0.00672 2.13561 A18 2.12538 0.00106 0.00000 0.01717 0.01656 2.14194 A19 2.13845 -0.00036 0.00000 0.00064 0.00052 2.13897 A20 2.14799 0.00041 0.00000 -0.00157 -0.00168 2.14631 A21 1.99672 -0.00005 0.00000 0.00109 0.00097 1.99770 A22 2.14408 -0.00106 0.00000 -0.03852 -0.02459 2.11949 A23 4.79562 0.00016 0.00000 -0.06091 -0.06478 4.73084 D1 -0.04227 0.00146 0.00000 -0.02441 -0.02360 -0.06587 D2 3.12544 -0.00053 0.00000 0.02067 0.01986 -3.13788 D3 3.08870 0.00231 0.00000 -0.01866 -0.01785 3.07086 D4 -0.02677 0.00032 0.00000 0.02643 0.02562 -0.00116 D5 -0.74040 0.00074 0.00000 -0.00466 -0.00467 -0.74507 D6 2.36232 0.00129 0.00000 -0.00179 -0.00180 2.36052 D7 2.41126 -0.00007 0.00000 -0.01013 -0.01013 2.40113 D8 -0.76921 0.00048 0.00000 -0.00726 -0.00726 -0.77646 D9 -2.93594 0.00054 0.00000 0.42026 0.41990 -2.51604 D10 -0.90540 -0.00087 0.00000 0.41100 0.41030 -0.49511 D11 1.56686 0.00034 0.00000 0.44367 0.44369 2.01055 D12 2.14530 0.00064 0.00000 -0.05836 -0.05773 2.08757 D13 -2.10735 -0.00077 0.00000 -0.06762 -0.06733 -2.17469 D14 0.36491 0.00044 0.00000 -0.03495 -0.03394 0.33098 D15 0.00039 0.00025 0.00000 0.00582 0.00583 0.00621 D16 3.13592 0.00064 0.00000 0.05214 0.05214 -3.09513 D17 3.10085 0.00082 0.00000 0.00892 0.00892 3.10977 D18 -0.04680 0.00121 0.00000 0.05524 0.05523 0.00843 D19 -2.49574 -0.00031 0.00000 -0.05445 -0.05504 -2.55077 D20 0.63902 0.00012 0.00000 -0.02454 -0.02513 0.61389 D21 -3.11321 -0.00081 0.00000 -0.02681 -0.02594 -3.13915 D22 0.02155 -0.00038 0.00000 0.00310 0.00396 0.02551 D23 -0.00549 0.00014 0.00000 -0.02623 -0.02650 -0.03199 D24 3.12927 0.00057 0.00000 0.00368 0.00341 3.13267 Item Value Threshold Converged? Maximum Force 0.015271 0.000015 NO RMS Force 0.002216 0.000010 NO Maximum Displacement 0.136548 0.000060 NO RMS Displacement 0.056494 0.000040 NO Predicted change in Energy=-6.383424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552318 1.092683 -0.688117 2 1 0 -1.743301 1.546112 -1.678194 3 6 0 -0.383887 0.503813 -0.430919 4 1 0 0.393332 0.395704 -1.199733 5 1 0 -0.144741 0.036158 0.532717 6 6 0 -2.660360 1.202686 0.240702 7 1 0 -3.158936 2.188832 0.247502 8 6 0 -3.105480 0.211489 1.012958 9 1 0 -2.654161 -0.789274 1.011103 10 1 0 -3.976087 0.329940 1.670628 11 6 0 2.824433 -1.359833 0.250922 12 1 0 2.194081 -0.509515 0.546797 13 1 0 2.463511 -2.342000 0.586706 14 6 0 3.917123 -1.211070 -0.488104 15 1 0 4.538000 -2.045245 -0.782682 16 1 0 4.276512 -0.233626 -0.832285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105588 0.000000 3 C 1.333473 2.118984 0.000000 4 H 2.129105 2.473372 1.098559 0.000000 5 H 2.141952 3.118251 1.097491 1.849372 0.000000 6 C 1.450021 2.154322 2.474233 3.471471 2.788262 7 H 2.158273 2.474958 3.316691 4.234195 3.714933 8 C 2.466266 3.298340 3.094722 4.143866 3.004555 9 H 2.764628 3.676413 2.984232 3.947047 2.684656 10 H 3.467003 4.204643 4.165409 5.228300 4.007539 11 C 5.104173 5.747191 3.772452 3.331149 3.293052 12 H 4.257647 4.967813 2.937462 2.666924 2.401676 13 H 5.435909 6.159907 4.152335 3.869370 3.530089 14 C 5.938187 6.407711 4.630634 3.937669 4.369941 15 H 6.851826 7.290716 5.553954 4.828088 5.290612 16 H 5.979560 6.334128 4.735423 3.950969 4.635028 6 7 8 9 10 6 C 0.000000 7 H 1.105038 0.000000 8 C 1.333035 2.121006 0.000000 9 H 2.135758 3.115606 1.097825 0.000000 10 H 2.130144 2.479618 1.097505 1.853403 0.000000 11 C 6.053888 6.956560 6.181717 5.560431 7.149683 12 H 5.156639 6.002120 5.368660 4.878452 6.327611 13 H 6.240078 7.228790 6.141308 5.364852 7.055677 14 C 7.044193 7.884862 7.320779 6.753317 8.326920 15 H 7.963213 8.844858 8.169453 7.518131 9.173326 16 H 7.164809 7.894310 7.622130 7.193125 8.642197 11 12 13 14 15 11 C 0.000000 12 H 1.099056 0.000000 13 H 1.098940 1.852616 0.000000 14 C 1.327501 2.128866 2.132418 0.000000 15 H 2.115287 3.101602 2.503356 1.080793 0.000000 16 H 2.133122 2.512867 3.121818 1.096821 1.831065 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 -1.673656 -0.970694 0.162117 2 1 0 -1.912629 -1.968606 0.573687 3 6 0 -0.405273 -0.575695 0.046646 4 1 0 0.429703 -1.191868 0.407168 5 1 0 -0.113998 0.404602 -0.351679 6 6 0 -2.835206 -0.186379 -0.209651 7 1 0 -3.622732 -0.752808 -0.738866 8 6 0 -3.004176 1.104191 0.078209 9 1 0 -2.256945 1.691246 0.627966 10 1 0 -3.920791 1.646248 -0.187324 11 6 0 3.158888 0.653339 -0.086101 12 1 0 2.265407 0.409756 -0.677947 13 1 0 3.104668 1.603379 0.463582 14 6 0 4.206197 -0.159129 -0.013287 15 1 0 5.085446 0.076260 0.569488 16 1 0 4.261226 -1.112006 -0.553670 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1241060 0.7507004 0.7012190 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 122.0524706065 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001139 -0.000052 0.000711 Ang= 0.15 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) = 0.758338578834E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0036 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 0.002073979 -0.000392684 -0.001741076 2 1 0.000171051 0.000521808 0.000209971 3 6 -0.002293270 -0.004785467 -0.002019514 4 1 0.001129749 0.002614908 0.001103025 5 1 -0.000203046 0.001090849 0.000908144 6 6 -0.001220051 0.001519766 0.001081035 7 1 0.000113345 0.000101044 0.000133885 8 6 -0.000902128 -0.001117947 -0.001117411 9 1 0.000684888 0.000203218 0.000829742 10 1 0.000561972 0.000257008 0.000767073 11 6 -0.000244350 0.000795257 -0.003171504 12 1 -0.000329425 -0.000298050 0.000638371 13 1 0.000637934 0.000750230 0.000640459 14 6 -0.006777759 0.006886786 0.006068756 15 1 0.007025301 -0.009702976 -0.003990595 16 1 -0.000428189 0.001556249 -0.000340360 ------------------------------------------------------------------- Cartesian Forces: Max 0.009702976 RMS 0.002765209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012612383 RMS 0.001810100 Search for a saddle point. Step number 37 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.14903 -0.00118 0.01214 0.01381 0.02395 Eigenvalues --- 0.03880 0.04257 0.05400 0.06526 0.07946 Eigenvalues --- 0.08458 0.08660 0.09445 0.09739 0.10450 Eigenvalues --- 0.10486 0.11461 0.11735 0.11936 0.14317 Eigenvalues --- 0.16246 0.16747 0.22566 0.23225 0.30485 Eigenvalues --- 0.32186 0.34853 0.36243 0.37560 0.38267 Eigenvalues --- 0.39995 0.43409 0.51948 0.57632 0.59300 Eigenvalues --- 0.59543 0.79484 0.87370 1.08912 1.27514 Eigenvalues --- 1.42543 24.30461 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D4 D2 1 -0.36682 -0.36135 -0.34496 -0.28583 -0.28003 D3 D1 D5 D7 D15 1 -0.24952 -0.24372 -0.23708 -0.23161 -0.20782 RFO step: Lambda0=7.393005668D-06 Lambda=-1.74622441D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857815 RMS(Int)= 0.09141579 Iteration 2 RMS(Cart)= 0.00522720 RMS(Int)= 0.08772848 Iteration 3 RMS(Cart)= 0.00479083 RMS(Int)= 0.08406766 Iteration 4 RMS(Cart)= 0.00439579 RMS(Int)= 0.08041849 Iteration 5 RMS(Cart)= 0.00403721 RMS(Int)= 0.07676313 Iteration 6 RMS(Cart)= 0.00371080 RMS(Int)= 0.07307785 Iteration 7 RMS(Cart)= 0.00341267 RMS(Int)= 0.06932734 Iteration 8 RMS(Cart)= 0.00313967 RMS(Int)= 0.06545152 Iteration 9 RMS(Cart)= 0.00288868 RMS(Int)= 0.06132790 Iteration 10 RMS(Cart)= 0.00265656 RMS(Int)= 0.05662386 Iteration 11 RMS(Cart)= 0.00243853 RMS(Int)= 0.04959261 Iteration 12 RMS(Cart)= 0.00071553 RMS(Int)= 0.04795866 New curvilinear step failed, DQL= 5.44D+00 SP=-3.32D-01. ITry= 1 IFail=1 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00773961 RMS(Int)= 0.08185778 Iteration 2 RMS(Cart)= 0.00480307 RMS(Int)= 0.07818566 Iteration 3 RMS(Cart)= 0.00439290 RMS(Int)= 0.07455323 Iteration 4 RMS(Cart)= 0.00402294 RMS(Int)= 0.07095009 Iteration 5 RMS(Cart)= 0.00368832 RMS(Int)= 0.06736533 Iteration 6 RMS(Cart)= 0.00338464 RMS(Int)= 0.06378661 Iteration 7 RMS(Cart)= 0.00310833 RMS(Int)= 0.06019897 Iteration 8 RMS(Cart)= 0.00285628 RMS(Int)= 0.05658256 Iteration 9 RMS(Cart)= 0.00262576 RMS(Int)= 0.05290831 Iteration 10 RMS(Cart)= 0.00241440 RMS(Int)= 0.04912832 Iteration 11 RMS(Cart)= 0.00222007 RMS(Int)= 0.04515055 Iteration 12 RMS(Cart)= 0.00204998 RMS(Int)= 0.04081075 Iteration 13 RMS(Cart)= 0.00172017 RMS(Int)= 0.03651715 Iteration 14 RMS(Cart)= 0.00141701 RMS(Int)= 0.02996102 New curvilinear step failed, DQL= 5.44D+00 SP=-3.35D-01. ITry= 2 IFail=1 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00690294 RMS(Int)= 0.07229694 Iteration 2 RMS(Cart)= 0.00443292 RMS(Int)= 0.06857556 Iteration 3 RMS(Cart)= 0.00403720 RMS(Int)= 0.06490851 Iteration 4 RMS(Cart)= 0.00368264 RMS(Int)= 0.06128748 Iteration 5 RMS(Cart)= 0.00336373 RMS(Int)= 0.05770457 Iteration 6 RMS(Cart)= 0.00307625 RMS(Int)= 0.05415217 Iteration 7 RMS(Cart)= 0.00281620 RMS(Int)= 0.05062251 Iteration 8 RMS(Cart)= 0.00258034 RMS(Int)= 0.04710739 Iteration 9 RMS(Cart)= 0.00236590 RMS(Int)= 0.04359759 Iteration 10 RMS(Cart)= 0.00212492 RMS(Int)= 0.04032963 Iteration 11 RMS(Cart)= 0.00180245 RMS(Int)= 0.03756249 Iteration 12 RMS(Cart)= 0.00155336 RMS(Int)= 0.03517600 Iteration 13 RMS(Cart)= 0.00135542 RMS(Int)= 0.03308642 Iteration 14 RMS(Cart)= 0.00119484 RMS(Int)= 0.03123254 Iteration 15 RMS(Cart)= 0.00106215 RMS(Int)= 0.02956750 Iteration 16 RMS(Cart)= 0.00095074 RMS(Int)= 0.02805333 Iteration 17 RMS(Cart)= 0.00085586 RMS(Int)= 0.02665645 Iteration 18 RMS(Cart)= 0.00077387 RMS(Int)= 0.02534208 Iteration 19 RMS(Cart)= 0.00070181 RMS(Int)= 0.02406217 Iteration 20 RMS(Cart)= 0.00063688 RMS(Int)= 0.02270783 Iteration 21 RMS(Cart)= 0.00018267 RMS(Int)= 0.02242561 Iteration 22 RMS(Cart)= 0.00017965 RMS(Int)= 0.02213040 New curvilinear step failed, DQL= 5.44D+00 SP=-3.36D-01. ITry= 3 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00606889 RMS(Int)= 0.06273351 Iteration 2 RMS(Cart)= 0.00420969 RMS(Int)= 0.05878339 Iteration 3 RMS(Cart)= 0.00379780 RMS(Int)= 0.05491026 Iteration 4 RMS(Cart)= 0.00343310 RMS(Int)= 0.05110596 Iteration 5 RMS(Cart)= 0.00310906 RMS(Int)= 0.04736337 Iteration 6 RMS(Cart)= 0.00282019 RMS(Int)= 0.04367623 Iteration 7 RMS(Cart)= 0.00248588 RMS(Int)= 0.04031559 Iteration 8 RMS(Cart)= 0.00207368 RMS(Int)= 0.03752838 Iteration 9 RMS(Cart)= 0.00176642 RMS(Int)= 0.03516444 Iteration 10 RMS(Cart)= 0.00152900 RMS(Int)= 0.03312477 Iteration 11 RMS(Cart)= 0.00134063 RMS(Int)= 0.03134076 Iteration 12 RMS(Cart)= 0.00118788 RMS(Int)= 0.02976296 Iteration 13 RMS(Cart)= 0.00106180 RMS(Int)= 0.02835458 Iteration 14 RMS(Cart)= 0.00095619 RMS(Int)= 0.02708758 Iteration 15 RMS(Cart)= 0.00086663 RMS(Int)= 0.02594007 Iteration 16 RMS(Cart)= 0.00078985 RMS(Int)= 0.02489470 Iteration 17 RMS(Cart)= 0.00072341 RMS(Int)= 0.02393748 Iteration 18 RMS(Cart)= 0.00066546 RMS(Int)= 0.02305696 Iteration 19 RMS(Cart)= 0.00061455 RMS(Int)= 0.02224369 Iteration 20 RMS(Cart)= 0.00056952 RMS(Int)= 0.02148975 Iteration 21 RMS(Cart)= 0.00052948 RMS(Int)= 0.02078848 Iteration 22 RMS(Cart)= 0.00049367 RMS(Int)= 0.02013419 Iteration 23 RMS(Cart)= 0.00046151 RMS(Int)= 0.01952202 Iteration 24 RMS(Cart)= 0.00043249 RMS(Int)= 0.01894776 Iteration 25 RMS(Cart)= 0.00040620 RMS(Int)= 0.01840776 Iteration 26 RMS(Cart)= 0.00038230 RMS(Int)= 0.01789880 Iteration 27 RMS(Cart)= 0.00036050 RMS(Int)= 0.01741806 Iteration 28 RMS(Cart)= 0.00034054 RMS(Int)= 0.01696305 Iteration 29 RMS(Cart)= 0.00032223 RMS(Int)= 0.01653154 Iteration 30 RMS(Cart)= 0.00030537 RMS(Int)= 0.01612152 Iteration 31 RMS(Cart)= 0.00028981 RMS(Int)= 0.01573118 Iteration 32 RMS(Cart)= 0.00027541 RMS(Int)= 0.01535886 Iteration 33 RMS(Cart)= 0.00026205 RMS(Int)= 0.01500303 Iteration 34 RMS(Cart)= 0.00024964 RMS(Int)= 0.01466225 Iteration 35 RMS(Cart)= 0.00023806 RMS(Int)= 0.01433515 Iteration 36 RMS(Cart)= 0.00022725 RMS(Int)= 0.01402037 Iteration 37 RMS(Cart)= 0.00021713 RMS(Int)= 0.01371650 Iteration 38 RMS(Cart)= 0.00020762 RMS(Int)= 0.01342202 Iteration 39 RMS(Cart)= 0.00019866 RMS(Int)= 0.01313508 Iteration 40 RMS(Cart)= 0.00019020 RMS(Int)= 0.01285326 Iteration 41 RMS(Cart)= 0.00018213 RMS(Int)= 0.01257277 Iteration 42 RMS(Cart)= 0.00005527 RMS(Int)= 0.01249986 Iteration 43 RMS(Cart)= 0.00005462 RMS(Int)= 0.01242728 Iteration 44 RMS(Cart)= 0.00005397 RMS(Int)= 0.01235491 Iteration 45 RMS(Cart)= 0.00005334 RMS(Int)= 0.01228258 Iteration 46 RMS(Cart)= 0.00005271 RMS(Int)= 0.01221007 New curvilinear step failed, DQL= 5.44D+00 SP=-3.36D-01. ITry= 4 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00523873 RMS(Int)= 0.05316781 Iteration 2 RMS(Cart)= 0.00460256 RMS(Int)= 0.04818185 Iteration 3 RMS(Cart)= 0.00407288 RMS(Int)= 0.04327933 Iteration 4 RMS(Cart)= 0.00337047 RMS(Int)= 0.03903877 Iteration 5 RMS(Cart)= 0.00265042 RMS(Int)= 0.03573910 Iteration 6 RMS(Cart)= 0.00215545 RMS(Int)= 0.03307582 Iteration 7 RMS(Cart)= 0.00179734 RMS(Int)= 0.03086745 Iteration 8 RMS(Cart)= 0.00152817 RMS(Int)= 0.02899784 Iteration 9 RMS(Cart)= 0.00131977 RMS(Int)= 0.02738857 Iteration 10 RMS(Cart)= 0.00115450 RMS(Int)= 0.02598452 Iteration 11 RMS(Cart)= 0.00102082 RMS(Int)= 0.02474564 Iteration 12 RMS(Cart)= 0.00091088 RMS(Int)= 0.02364203 Iteration 13 RMS(Cart)= 0.00081918 RMS(Int)= 0.02265088 Iteration 14 RMS(Cart)= 0.00074173 RMS(Int)= 0.02175442 Iteration 15 RMS(Cart)= 0.00067562 RMS(Int)= 0.02093859 Iteration 16 RMS(Cart)= 0.00061866 RMS(Int)= 0.02019209 Iteration 17 RMS(Cart)= 0.00056916 RMS(Int)= 0.01950573 Iteration 18 RMS(Cart)= 0.00052583 RMS(Int)= 0.01887192 Iteration 19 RMS(Cart)= 0.00048762 RMS(Int)= 0.01828440 Iteration 20 RMS(Cart)= 0.00045374 RMS(Int)= 0.01773787 Iteration 21 RMS(Cart)= 0.00042353 RMS(Int)= 0.01722786 Iteration 22 RMS(Cart)= 0.00039645 RMS(Int)= 0.01675056 Iteration 23 RMS(Cart)= 0.00037207 RMS(Int)= 0.01630269 Iteration 24 RMS(Cart)= 0.00035002 RMS(Int)= 0.01588140 Iteration 25 RMS(Cart)= 0.00033001 RMS(Int)= 0.01548424 Iteration 26 RMS(Cart)= 0.00031178 RMS(Int)= 0.01510904 Iteration 27 RMS(Cart)= 0.00029511 RMS(Int)= 0.01475391 Iteration 28 RMS(Cart)= 0.00027983 RMS(Int)= 0.01441718 Iteration 29 RMS(Cart)= 0.00026578 RMS(Int)= 0.01409737 Iteration 30 RMS(Cart)= 0.00025282 RMS(Int)= 0.01379314 Iteration 31 RMS(Cart)= 0.00024085 RMS(Int)= 0.01350332 Iteration 32 RMS(Cart)= 0.00022975 RMS(Int)= 0.01322686 Iteration 33 RMS(Cart)= 0.00021944 RMS(Int)= 0.01296278 Iteration 34 RMS(Cart)= 0.00020985 RMS(Int)= 0.01271025 Iteration 35 RMS(Cart)= 0.00020091 RMS(Int)= 0.01246846 Iteration 36 RMS(Cart)= 0.00019256 RMS(Int)= 0.01223672 Iteration 37 RMS(Cart)= 0.00018474 RMS(Int)= 0.01201439 Iteration 38 RMS(Cart)= 0.00017742 RMS(Int)= 0.01180086 Iteration 39 RMS(Cart)= 0.00017054 RMS(Int)= 0.01159561 Iteration 40 RMS(Cart)= 0.00016407 RMS(Int)= 0.01139814 Iteration 41 RMS(Cart)= 0.00015798 RMS(Int)= 0.01120799 Iteration 42 RMS(Cart)= 0.00015224 RMS(Int)= 0.01102476 Iteration 43 RMS(Cart)= 0.00014681 RMS(Int)= 0.01084804 Iteration 44 RMS(Cart)= 0.00014169 RMS(Int)= 0.01067750 Iteration 45 RMS(Cart)= 0.00013684 RMS(Int)= 0.01051279 Iteration 46 RMS(Cart)= 0.00013224 RMS(Int)= 0.01035361 Iteration 47 RMS(Cart)= 0.00012788 RMS(Int)= 0.01019968 Iteration 48 RMS(Cart)= 0.00012374 RMS(Int)= 0.01005074 Iteration 49 RMS(Cart)= 0.00011981 RMS(Int)= 0.00990653 Iteration 50 RMS(Cart)= 0.00011607 RMS(Int)= 0.00976683 Iteration 51 RMS(Cart)= 0.00011251 RMS(Int)= 0.00963142 Iteration 52 RMS(Cart)= 0.00010911 RMS(Int)= 0.00950010 Iteration 53 RMS(Cart)= 0.00010587 RMS(Int)= 0.00937269 Iteration 54 RMS(Cart)= 0.00010278 RMS(Int)= 0.00924900 Iteration 55 RMS(Cart)= 0.00009982 RMS(Int)= 0.00912888 Iteration 56 RMS(Cart)= 0.00009700 RMS(Int)= 0.00901217 Iteration 57 RMS(Cart)= 0.00009429 RMS(Int)= 0.00889871 Iteration 58 RMS(Cart)= 0.00009170 RMS(Int)= 0.00878838 Iteration 59 RMS(Cart)= 0.00008922 RMS(Int)= 0.00868104 Iteration 60 RMS(Cart)= 0.00008685 RMS(Int)= 0.00857657 Iteration 61 RMS(Cart)= 0.00008456 RMS(Int)= 0.00847486 Iteration 62 RMS(Cart)= 0.00008237 RMS(Int)= 0.00837579 Iteration 63 RMS(Cart)= 0.00008027 RMS(Int)= 0.00827926 Iteration 64 RMS(Cart)= 0.00007825 RMS(Int)= 0.00818518 Iteration 65 RMS(Cart)= 0.00007630 RMS(Int)= 0.00809344 Iteration 66 RMS(Cart)= 0.00007443 RMS(Int)= 0.00800397 Iteration 67 RMS(Cart)= 0.00007263 RMS(Int)= 0.00791668 Iteration 68 RMS(Cart)= 0.00007089 RMS(Int)= 0.00783148 Iteration 69 RMS(Cart)= 0.00006922 RMS(Int)= 0.00774831 Iteration 70 RMS(Cart)= 0.00006760 RMS(Int)= 0.00766709 Iteration 71 RMS(Cart)= 0.00006605 RMS(Int)= 0.00758776 Iteration 72 RMS(Cart)= 0.00006455 RMS(Int)= 0.00751024 Iteration 73 RMS(Cart)= 0.00006310 RMS(Int)= 0.00743447 Iteration 74 RMS(Cart)= 0.00006170 RMS(Int)= 0.00736040 Iteration 75 RMS(Cart)= 0.00006034 RMS(Int)= 0.00728798 Iteration 76 RMS(Cart)= 0.00005903 RMS(Int)= 0.00721713 Iteration 77 RMS(Cart)= 0.00005777 RMS(Int)= 0.00714782 Iteration 78 RMS(Cart)= 0.00005654 RMS(Int)= 0.00708000 Iteration 79 RMS(Cart)= 0.00005536 RMS(Int)= 0.00701361 Iteration 80 RMS(Cart)= 0.00005421 RMS(Int)= 0.00694861 Iteration 81 RMS(Cart)= 0.00005310 RMS(Int)= 0.00688496 Iteration 82 RMS(Cart)= 0.00005202 RMS(Int)= 0.00682262 Iteration 83 RMS(Cart)= 0.00005097 RMS(Int)= 0.00676155 Iteration 84 RMS(Cart)= 0.00004996 RMS(Int)= 0.00670171 Iteration 85 RMS(Cart)= 0.00004898 RMS(Int)= 0.00664305 Iteration 86 RMS(Cart)= 0.00004802 RMS(Int)= 0.00658556 Iteration 87 RMS(Cart)= 0.00004710 RMS(Int)= 0.00652919 Iteration 88 RMS(Cart)= 0.00004620 RMS(Int)= 0.00647391 Iteration 89 RMS(Cart)= 0.00004533 RMS(Int)= 0.00641969 Iteration 90 RMS(Cart)= 0.00004448 RMS(Int)= 0.00636650 Iteration 91 RMS(Cart)= 0.00004366 RMS(Int)= 0.00631431 Iteration 92 RMS(Cart)= 0.00004285 RMS(Int)= 0.00626309 Iteration 93 RMS(Cart)= 0.00004208 RMS(Int)= 0.00621283 Iteration 94 RMS(Cart)= 0.00004132 RMS(Int)= 0.00616348 Iteration 95 RMS(Cart)= 0.00004058 RMS(Int)= 0.00611503 Iteration 96 RMS(Cart)= 0.00003986 RMS(Int)= 0.00606745 Iteration 97 RMS(Cart)= 0.00003917 RMS(Int)= 0.00602072 Iteration 98 RMS(Cart)= 0.00003849 RMS(Int)= 0.00597482 Iteration 99 RMS(Cart)= 0.00003782 RMS(Int)= 0.00592972 Iteration100 RMS(Cart)= 0.00003718 RMS(Int)= 0.00588541 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00782572 RMS(Int)= 0.03909846 Iteration 2 RMS(Cart)= 0.00619119 RMS(Int)= 0.03126117 Iteration 3 RMS(Cart)= 0.00519496 RMS(Int)= 0.02476951 Iteration 4 RMS(Cart)= 0.00467559 RMS(Int)= 0.01896976 Iteration 5 RMS(Cart)= 0.00437513 RMS(Int)= 0.01358396 Iteration 6 RMS(Cart)= 0.00411840 RMS(Int)= 0.00861413 Iteration 7 RMS(Cart)= 0.00374280 RMS(Int)= 0.00439148 Iteration 8 RMS(Cart)= 0.00306407 RMS(Int)= 0.00174146 Iteration 9 RMS(Cart)= 0.00191457 RMS(Int)= 0.00122141 Iteration 10 RMS(Cart)= 0.00045536 RMS(Int)= 0.00121243 Iteration 11 RMS(Cart)= 0.00000109 RMS(Int)= 0.00121243 Iteration 12 RMS(Cart)= 0.00000006 RMS(Int)= 0.00121243 ITry= 6 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08926 0.00000 0.00000 -0.00228 -0.00114 2.08812 R2 2.51990 -0.00085 0.00000 -0.00072 -0.00036 2.51954 R3 2.74014 0.00174 0.00000 0.00652 0.00326 2.74340 R4 2.07598 -0.00023 0.00000 -0.00030 -0.00015 2.07583 R5 2.07396 -0.00001 0.00000 -0.00679 -0.00409 2.06987 R6 6.22297 -0.00009 0.00000 -0.00271 -0.00147 6.22150 R7 2.08822 0.00004 0.00000 -0.00074 -0.00037 2.08785 R8 2.51907 0.00065 0.00000 0.00044 0.00022 2.51929 R9 2.07459 0.00009 0.00000 -0.00101 -0.00051 2.07408 R10 2.07398 0.00004 0.00000 0.00027 0.00014 2.07412 R11 2.07692 0.00028 0.00000 -0.00415 -0.00105 2.07587 R12 2.07670 -0.00068 0.00000 -0.00007 -0.00004 2.07666 R13 2.50861 -0.00126 0.00000 -0.00652 -0.00326 2.50535 R14 2.04240 0.01261 0.00000 0.06060 0.03030 2.07270 R15 2.07269 0.00135 0.00000 0.00998 0.00499 2.07768 A1 2.10041 0.00103 0.00000 0.01145 0.00571 2.10613 A2 1.99381 0.00094 0.00000 0.00638 0.00318 1.99699 A3 2.18895 -0.00196 0.00000 -0.01776 -0.00889 2.18006 A4 2.12751 0.00052 0.00000 0.00229 -0.00176 2.12575 A5 2.15132 -0.00043 0.00000 -0.00023 0.00449 2.15581 A6 2.00246 0.00011 0.00000 0.00384 -0.00096 2.00150 A7 2.00030 0.00034 0.00000 0.00016 0.00008 2.00038 A8 2.17711 -0.00071 0.00000 -0.00176 -0.00088 2.17623 A9 2.10522 0.00039 0.00000 0.00181 0.00090 2.10612 A10 2.14072 0.00007 0.00000 0.00714 0.00353 2.14426 A11 2.13150 0.00005 0.00000 0.00275 0.00133 2.13283 A12 2.01032 -0.00006 0.00000 -0.00878 -0.00443 2.00589 A13 0.51934 0.00004 0.00000 -0.01721 -0.00813 0.51121 A14 1.62743 -0.00008 0.00000 -0.00920 -0.00504 1.62239 A15 2.40729 0.00069 0.00000 0.03554 0.01810 2.42539 A16 2.00517 -0.00016 0.00000 -0.01576 -0.00750 1.99767 A17 2.13561 0.00047 0.00000 0.02864 0.01376 2.14937 A18 2.14194 -0.00028 0.00000 -0.01245 -0.00606 2.13587 A19 2.13897 0.00081 0.00000 0.00547 0.00272 2.14169 A20 2.14631 -0.00130 0.00000 -0.00619 -0.00312 2.14319 A21 1.99770 0.00050 0.00000 0.00117 0.00056 1.99826 A22 2.11949 -0.00092 0.00000 -0.00309 -0.00757 2.11193 A23 4.73084 0.00017 0.00000 -0.04562 -0.01996 4.71089 D1 -0.06587 0.00221 0.00000 0.06046 0.02924 -0.03663 D2 -3.13788 -0.00138 0.00000 -0.04809 -0.02306 3.12224 D3 3.07086 0.00305 0.00000 0.07987 0.03895 3.10981 D4 -0.00116 -0.00054 0.00000 -0.02868 -0.01335 -0.01451 D5 -0.74507 0.00065 0.00000 -0.00800 -0.00400 -0.74907 D6 2.36052 0.00135 0.00000 -0.00111 -0.00056 2.35996 D7 2.40113 -0.00014 0.00000 -0.02639 -0.01319 2.38794 D8 -0.77646 0.00056 0.00000 -0.01950 -0.00974 -0.78621 D9 -2.51604 0.00023 0.00000 0.42945 0.21436 -2.30168 D10 -0.49511 -0.00025 0.00000 0.41793 0.20947 -0.28564 D11 2.01055 0.00008 0.00000 0.43821 0.21903 2.22958 D12 2.08757 0.00018 0.00000 0.01134 0.00461 2.09218 D13 -2.17469 -0.00030 0.00000 -0.00019 -0.00028 -2.17496 D14 0.33098 0.00003 0.00000 0.02010 0.00928 0.34025 D15 0.00621 0.00058 0.00000 -0.02512 -0.01256 -0.00635 D16 -3.09513 -0.00123 0.00000 -0.05976 -0.02988 -3.12500 D17 3.10977 0.00132 0.00000 -0.01788 -0.00894 3.10084 D18 0.00843 -0.00050 0.00000 -0.05251 -0.02626 -0.01782 D19 -2.55077 0.00012 0.00000 0.00052 0.00007 -2.55070 D20 0.61389 -0.00042 0.00000 -0.02414 -0.01226 0.60163 D21 -3.13915 -0.00006 0.00000 0.01618 0.00810 -3.13105 D22 0.02551 -0.00060 0.00000 -0.00847 -0.00423 0.02128 D23 -0.03199 0.00092 0.00000 0.03178 0.01607 -0.01591 D24 3.13267 0.00038 0.00000 0.00713 0.00375 3.13642 Item Value Threshold Converged? Maximum Force 0.012612 0.000015 NO RMS Force 0.001810 0.000010 NO Maximum Displacement 0.114617 0.000060 NO RMS Displacement 0.041162 0.000040 NO Predicted change in Energy=-4.186065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558436 1.079914 -0.696055 2 1 0 -1.743189 1.555236 -1.676325 3 6 0 -0.408381 0.451514 -0.450841 4 1 0 0.373340 0.355328 -1.216556 5 1 0 -0.169286 -0.019874 0.508518 6 6 0 -2.650397 1.213784 0.251186 7 1 0 -3.110496 2.217726 0.284142 8 6 0 -3.119916 0.225201 1.012466 9 1 0 -2.714813 -0.794377 0.981094 10 1 0 -3.959064 0.368475 1.705270 11 6 0 2.830258 -1.350690 0.242557 12 1 0 2.173727 -0.517187 0.527070 13 1 0 2.484384 -2.337811 0.579587 14 6 0 3.934957 -1.191750 -0.473026 15 1 0 4.580242 -2.030530 -0.761273 16 1 0 4.284792 -0.208108 -0.817815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104986 0.000000 3 C 1.333283 2.121728 0.000000 4 H 2.127840 2.476058 1.098480 0.000000 5 H 2.142491 3.119565 1.095328 1.846916 0.000000 6 C 1.451746 2.157525 2.469926 3.469034 2.782812 7 H 2.159698 2.480293 3.310760 4.225841 3.702420 8 C 2.467347 3.300601 3.089484 4.145878 3.003372 9 H 2.768214 3.677855 2.987025 3.960831 2.702386 10 H 3.469226 4.213512 4.154884 5.225607 3.993175 11 C 5.103867 5.748299 3.770613 3.328056 3.292275 12 H 4.239788 4.948952 2.926085 2.653848 2.395282 13 H 5.445411 6.173924 4.148519 3.864665 3.524181 14 C 5.948745 6.421465 4.643855 3.953657 4.379673 15 H 6.882040 7.326720 5.580615 4.857739 5.311602 16 H 5.984741 6.339005 4.753487 3.971890 4.651172 6 7 8 9 10 6 C 0.000000 7 H 1.104842 0.000000 8 C 1.333151 2.121485 0.000000 9 H 2.137669 3.116901 1.097557 0.000000 10 H 2.131084 2.481814 1.097577 1.850626 0.000000 11 C 6.050965 6.930215 6.203287 5.621631 7.154716 12 H 5.132693 5.954979 5.367439 4.917397 6.307430 13 H 6.252012 7.221003 6.177750 5.438295 7.078784 14 C 7.048260 7.863602 7.347494 6.818491 8.336357 15 H 7.989542 8.848051 8.217475 7.601430 9.206454 16 H 7.159705 7.860614 7.639855 7.250811 8.640577 11 12 13 14 15 11 C 0.000000 12 H 1.098503 0.000000 13 H 1.098921 1.847684 0.000000 14 C 1.325776 2.134751 2.127349 0.000000 15 H 2.128920 3.121113 2.506979 1.096827 0.000000 16 H 2.132029 2.522071 3.119268 1.099461 1.847082 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 -1.672836 -0.971046 0.165921 2 1 0 -1.912995 -1.980303 0.546339 3 6 0 -0.408522 -0.553598 0.096006 4 1 0 0.426928 -1.177373 0.441817 5 1 0 -0.116509 0.429314 -0.289165 6 6 0 -2.828975 -0.190103 -0.235374 7 1 0 -3.586439 -0.751864 -0.811001 8 6 0 -3.023227 1.091930 0.074388 9 1 0 -2.312808 1.673461 0.675853 10 1 0 -3.921509 1.639618 -0.238342 11 6 0 3.162029 0.645385 -0.080423 12 1 0 2.251558 0.411421 -0.648764 13 1 0 3.121157 1.593135 0.474307 14 6 0 4.216442 -0.157168 -0.037946 15 1 0 5.118311 0.079190 0.539806 16 1 0 4.262842 -1.108998 -0.586289 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1994693 0.7473940 0.6994677 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 122.0051267927 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000356 0.000133 -0.000533 Ang= -0.08 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) = 0.754264087154E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0036 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 0.000393419 -0.000642132 -0.000077349 2 1 0.000191818 0.000207832 0.000049389 3 6 -0.000414147 -0.000914403 -0.002926017 4 1 0.000697605 0.001131257 0.000515179 5 1 -0.000682951 -0.000510297 0.001788237 6 6 -0.000936330 0.000642262 0.000115840 7 1 0.000308489 0.000182423 0.000300449 8 6 -0.000438093 -0.000469681 -0.000138468 9 1 0.001020224 0.000120521 0.000496544 10 1 -0.000029371 0.000266461 0.000032791 11 6 -0.000989933 -0.001404475 -0.001472882 12 1 0.000240188 0.000517514 0.000142080 13 1 0.000187988 0.000284205 0.000597824 14 6 0.000396398 0.002006718 0.000796706 15 1 0.000517998 -0.000808348 -0.000339825 16 1 -0.000463300 -0.000609856 0.000119503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926017 RMS 0.000815310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410770 RMS 0.000523888 Search for a saddle point. Step number 38 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -1.15316 -0.00110 0.01288 0.01809 0.02690 Eigenvalues --- 0.03944 0.04254 0.05651 0.06579 0.08316 Eigenvalues --- 0.08507 0.08694 0.09603 0.09672 0.10392 Eigenvalues --- 0.10624 0.11439 0.11747 0.13260 0.14261 Eigenvalues --- 0.16431 0.16743 0.22613 0.23447 0.30650 Eigenvalues --- 0.32063 0.34868 0.36246 0.37543 0.38244 Eigenvalues --- 0.39985 0.42816 0.50769 0.57698 0.58742 Eigenvalues --- 0.59498 0.79752 0.87648 1.09287 1.30536 Eigenvalues --- 1.43064 25.65059 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D3 D4 1 0.36519 0.36008 0.34430 0.26879 0.26595 D1 D2 D5 D7 D15 1 0.26340 0.26056 0.23621 0.23110 0.20791 RFO step: Lambda0=5.462596903D-06 Lambda=-1.10744309D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03486383 RMS(Int)= 0.08639443 Iteration 2 RMS(Cart)= 0.00712353 RMS(Int)= 0.04643075 Iteration 3 RMS(Cart)= 0.00506994 RMS(Int)= 0.00301356 Iteration 4 RMS(Cart)= 0.00126733 RMS(Int)= 0.00116897 Iteration 5 RMS(Cart)= 0.00018738 RMS(Int)= 0.00116866 Iteration 6 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08812 0.00001 0.00000 -0.00060 -0.00060 2.08752 R2 2.51954 -0.00044 0.00000 -0.00047 -0.00047 2.51907 R3 2.74340 0.00065 0.00000 0.00247 0.00247 2.74587 R4 2.07583 0.00004 0.00000 -0.00093 -0.00093 2.07490 R5 2.06987 0.00141 0.00000 0.00356 0.00377 2.07364 R6 6.22150 -0.00012 0.00000 -0.04471 -0.04453 6.17697 R7 2.08785 0.00005 0.00000 -0.00043 -0.00043 2.08742 R8 2.51929 0.00009 0.00000 0.00125 0.00125 2.52054 R9 2.07408 0.00025 0.00000 -0.00067 -0.00067 2.07341 R10 2.07412 0.00008 0.00000 0.00016 0.00016 2.07428 R11 2.07587 0.00047 0.00000 0.00450 0.00375 2.07962 R12 2.07666 -0.00013 0.00000 -0.00099 -0.00099 2.07567 R13 2.50535 0.00014 0.00000 0.00216 0.00216 2.50752 R14 2.07270 0.00101 0.00000 -0.01050 -0.01050 2.06220 R15 2.07768 -0.00073 0.00000 -0.00790 -0.00790 2.06978 A1 2.10613 0.00032 0.00000 0.00014 0.00013 2.10626 A2 1.99699 0.00051 0.00000 0.00471 0.00471 2.00170 A3 2.18006 -0.00083 0.00000 -0.00487 -0.00487 2.17519 A4 2.12575 0.00060 0.00000 0.00896 0.01079 2.13655 A5 2.15581 -0.00085 0.00000 -0.01010 -0.01358 2.14223 A6 2.00150 0.00026 0.00000 0.00108 0.00279 2.00430 A7 2.00038 0.00022 0.00000 0.00004 0.00004 2.00042 A8 2.17623 -0.00057 0.00000 -0.00355 -0.00355 2.17268 A9 2.10612 0.00036 0.00000 0.00350 0.00350 2.10962 A10 2.14426 -0.00032 0.00000 -0.00395 -0.00395 2.14030 A11 2.13283 -0.00009 0.00000 -0.00540 -0.00540 2.12744 A12 2.00589 0.00043 0.00000 0.00935 0.00935 2.01524 A13 0.51121 0.00036 0.00000 -0.01393 -0.01268 0.49853 A14 1.62239 -0.00009 0.00000 -0.01374 -0.01348 1.60891 A15 2.42539 -0.00004 0.00000 0.02023 0.01890 2.44428 A16 1.99767 0.00017 0.00000 -0.00496 -0.00559 1.99208 A17 2.14937 -0.00051 0.00000 -0.00808 -0.00704 2.14233 A18 2.13587 0.00035 0.00000 0.01322 0.01278 2.14866 A19 2.14169 0.00006 0.00000 -0.00192 -0.00192 2.13977 A20 2.14319 -0.00019 0.00000 -0.00152 -0.00153 2.14167 A21 1.99826 0.00013 0.00000 0.00342 0.00342 2.00168 A22 2.11193 -0.00112 0.00000 -0.02171 -0.01758 2.09435 A23 4.71089 0.00034 0.00000 -0.07877 -0.08288 4.62801 D1 -0.03663 0.00093 0.00000 -0.00154 0.00054 -0.03609 D2 3.12224 0.00006 0.00000 0.00208 0.00000 3.12224 D3 3.10981 0.00131 0.00000 0.00344 0.00552 3.11533 D4 -0.01451 0.00044 0.00000 0.00706 0.00498 -0.00953 D5 -0.74907 0.00050 0.00000 -0.00855 -0.00855 -0.75762 D6 2.35996 0.00106 0.00000 -0.00877 -0.00876 2.35120 D7 2.38794 0.00015 0.00000 -0.01327 -0.01327 2.37467 D8 -0.78621 0.00070 0.00000 -0.01348 -0.01348 -0.79969 D9 -2.30168 -0.00005 0.00000 0.40094 0.40156 -1.90012 D10 -0.28564 -0.00016 0.00000 0.41326 0.41247 0.12684 D11 2.22958 0.00021 0.00000 0.45472 0.45466 2.68424 D12 2.09218 -0.00014 0.00000 -0.07071 -0.06861 2.02357 D13 -2.17496 -0.00024 0.00000 -0.05839 -0.05769 -2.23266 D14 0.34025 0.00012 0.00000 -0.01693 -0.01550 0.32475 D15 -0.00635 0.00062 0.00000 0.01635 0.01635 0.01001 D16 -3.12500 -0.00035 0.00000 0.01598 0.01598 -3.10902 D17 3.10084 0.00121 0.00000 0.01605 0.01605 3.11689 D18 -0.01782 0.00023 0.00000 0.01569 0.01569 -0.00214 D19 -2.55070 -0.00015 0.00000 -0.04533 -0.04474 -2.59544 D20 0.60163 -0.00033 0.00000 -0.04259 -0.04200 0.55963 D21 -3.13105 -0.00018 0.00000 -0.00248 -0.00301 -3.13406 D22 0.02128 -0.00037 0.00000 0.00026 -0.00027 0.02101 D23 -0.01591 0.00052 0.00000 0.00597 0.00591 -0.01001 D24 3.13642 0.00033 0.00000 0.00871 0.00865 -3.13812 Item Value Threshold Converged? Maximum Force 0.001411 0.000015 NO RMS Force 0.000524 0.000010 NO Maximum Displacement 0.111833 0.000060 NO RMS Displacement 0.037981 0.000040 NO Predicted change in Energy=-2.372462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560207 1.090371 -0.700993 2 1 0 -1.757471 1.570030 -1.676341 3 6 0 -0.401175 0.474488 -0.467940 4 1 0 0.383152 0.387681 -1.231402 5 1 0 -0.162686 0.002628 0.493615 6 6 0 -2.642084 1.206010 0.262092 7 1 0 -3.105791 2.207178 0.315156 8 6 0 -3.095473 0.201092 1.012844 9 1 0 -2.671595 -0.809875 0.966710 10 1 0 -3.936527 0.329006 1.706474 11 6 0 2.805692 -1.341449 0.235422 12 1 0 2.146224 -0.492629 0.471381 13 1 0 2.447220 -2.307824 0.615016 14 6 0 3.925582 -1.207625 -0.463616 15 1 0 4.574274 -2.052138 -0.702093 16 1 0 4.278586 -0.240091 -0.836323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104668 0.000000 3 C 1.333034 2.121317 0.000000 4 H 2.133483 2.485596 1.097989 0.000000 5 H 2.136197 3.115895 1.097323 1.849835 0.000000 6 C 1.453053 2.161614 2.467741 3.471634 2.765710 7 H 2.160705 2.487968 3.306116 4.227900 3.681543 8 C 2.466799 3.300903 3.086537 4.143946 2.985000 9 H 2.761766 3.672232 2.977015 3.949344 2.679292 10 H 3.467344 4.210922 4.153066 5.224384 3.977365 11 C 5.084456 5.740558 3.751845 3.318157 3.268711 12 H 4.197377 4.909797 2.882165 2.604388 2.361532 13 H 5.416556 6.161778 4.126428 3.864633 3.487769 14 C 5.952396 6.440743 4.642236 3.960216 4.369776 15 H 6.892549 7.359366 5.585138 4.878360 5.300054 16 H 5.989987 6.357370 4.748315 3.965424 4.642472 6 7 8 9 10 6 C 0.000000 7 H 1.104616 0.000000 8 C 1.333811 2.123972 0.000000 9 H 2.135685 3.116995 1.097203 0.000000 10 H 2.128605 2.480608 1.097660 1.855897 0.000000 11 C 6.014028 6.895270 6.148786 5.551399 7.100136 12 H 5.084985 5.907370 5.315055 4.853594 6.261022 13 H 6.194563 7.163176 6.097079 5.345073 6.992595 14 C 7.034667 7.855417 7.311610 6.762159 8.299596 15 H 7.976278 8.840813 8.175762 7.538617 9.159956 16 H 7.154957 7.864099 7.615170 7.202819 8.618456 11 12 13 14 15 11 C 0.000000 12 H 1.100487 0.000000 13 H 1.098396 1.845580 0.000000 14 C 1.326920 2.133438 2.135285 0.000000 15 H 2.124122 3.115212 2.514859 1.091272 0.000000 16 H 2.128625 2.514127 3.120226 1.095283 1.840914 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 -1.679007 -0.978602 0.166080 2 1 0 -1.933585 -1.983573 0.547546 3 6 0 -0.408789 -0.581269 0.090896 4 1 0 0.425492 -1.209587 0.429676 5 1 0 -0.116617 0.402035 -0.298804 6 6 0 -2.820622 -0.175759 -0.238298 7 1 0 -3.583273 -0.721494 -0.822005 8 6 0 -2.992016 1.107974 0.080614 9 1 0 -2.264403 1.671397 0.678099 10 1 0 -3.886879 1.666473 -0.222958 11 6 0 3.136433 0.634720 -0.079726 12 1 0 2.221944 0.354250 -0.623894 13 1 0 3.074618 1.604219 0.432841 14 6 0 4.210982 -0.142403 -0.033452 15 1 0 5.114146 0.135044 0.512619 16 1 0 4.266667 -1.106728 -0.549805 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0863214 0.7541366 0.7044685 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 122.1327077712 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000035 0.000550 Ang= -0.06 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) = 0.754029021365E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0036 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 0.000484738 0.000160605 0.000154532 2 1 -0.000228899 0.000258701 0.000131589 3 6 -0.000342453 -0.001760524 -0.000745736 4 1 0.000252813 0.001238674 0.000308693 5 1 -0.000112129 -0.000347866 0.000687865 6 6 -0.000555295 -0.000129700 -0.000749636 7 1 0.000020487 -0.000017910 0.000122619 8 6 -0.000242672 0.001189835 -0.000808840 9 1 0.000391859 -0.000239000 0.000606484 10 1 0.000386296 -0.000319235 0.000440432 11 6 -0.000807384 0.000933762 -0.001169707 12 1 0.000648838 -0.000274443 -0.000165826 13 1 0.000811922 -0.000121150 -0.000117243 14 6 -0.004046647 0.001277780 0.003613321 15 1 0.002953049 -0.003770564 -0.001281412 16 1 0.000385478 0.001921036 -0.001027134 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046647 RMS 0.001251590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004953391 RMS 0.000807247 Search for a saddle point. Step number 39 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 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 0 Eigenvalues --- -1.18648 0.00003 0.01289 0.01996 0.03103 Eigenvalues --- 0.03983 0.04257 0.05786 0.06406 0.07779 Eigenvalues --- 0.08426 0.08556 0.09522 0.09835 0.10377 Eigenvalues --- 0.10719 0.11451 0.11719 0.13937 0.15255 Eigenvalues --- 0.16726 0.21240 0.22712 0.26239 0.30687 Eigenvalues --- 0.31829 0.35014 0.36271 0.37708 0.38410 Eigenvalues --- 0.39989 0.43632 0.49503 0.57810 0.58285 Eigenvalues --- 0.59452 0.80104 0.87680 1.09632 1.34397 Eigenvalues --- 1.45476 28.72718 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D3 D1 1 0.36072 0.35392 0.34067 0.28435 0.27717 D4 D2 A22 D5 D7 1 0.25308 0.24590 -0.24330 0.23365 0.22685 RFO step: Lambda0=3.730426082D-06 Lambda=-2.01804649D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02265562 RMS(Int)= 0.01764586 Iteration 2 RMS(Cart)= 0.00422052 RMS(Int)= 0.00096990 Iteration 3 RMS(Cart)= 0.00015834 RMS(Int)= 0.00021725 Iteration 4 RMS(Cart)= 0.00000835 RMS(Int)= 0.00021725 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08752 0.00004 0.00000 -0.00030 -0.00030 2.08722 R2 2.51907 0.00021 0.00000 0.00023 0.00023 2.51930 R3 2.74587 -0.00022 0.00000 0.00055 0.00055 2.74642 R4 2.07490 -0.00013 0.00000 -0.00138 -0.00138 2.07352 R5 2.07364 0.00058 0.00000 0.00171 0.00170 2.07534 R6 6.17697 -0.00004 0.00000 -0.02779 -0.02775 6.14922 R7 2.08742 -0.00002 0.00000 -0.00012 -0.00012 2.08730 R8 2.52054 -0.00052 0.00000 -0.00046 -0.00046 2.52007 R9 2.07341 0.00035 0.00000 0.00303 0.00303 2.07644 R10 2.07428 -0.00005 0.00000 -0.00070 -0.00070 2.07357 R11 2.07962 -0.00057 0.00000 -0.00083 -0.00093 2.07869 R12 2.07567 -0.00020 0.00000 -0.00115 -0.00115 2.07451 R13 2.50752 -0.00134 0.00000 -0.00242 -0.00242 2.50509 R14 2.06220 0.00495 0.00000 0.01719 0.01719 2.07939 R15 2.06978 0.00217 0.00000 0.00990 0.00990 2.07969 A1 2.10626 0.00042 0.00000 0.00520 0.00520 2.11146 A2 2.00170 -0.00026 0.00000 -0.00094 -0.00094 2.00076 A3 2.17519 -0.00016 0.00000 -0.00426 -0.00426 2.17092 A4 2.13655 -0.00038 0.00000 0.00195 0.00215 2.13870 A5 2.14223 0.00021 0.00000 -0.00545 -0.00591 2.13632 A6 2.00430 0.00018 0.00000 0.00369 0.00387 2.00816 A7 2.00042 0.00014 0.00000 0.00121 0.00120 2.00162 A8 2.17268 -0.00012 0.00000 -0.00091 -0.00092 2.17176 A9 2.10962 0.00000 0.00000 -0.00011 -0.00012 2.10950 A10 2.14030 0.00002 0.00000 -0.00197 -0.00200 2.13830 A11 2.12744 0.00047 0.00000 0.00838 0.00836 2.13580 A12 2.01524 -0.00047 0.00000 -0.00616 -0.00619 2.00905 A13 0.49853 0.00006 0.00000 -0.00641 -0.00597 0.49255 A14 1.60891 0.00044 0.00000 -0.00055 -0.00054 1.60837 A15 2.44428 0.00028 0.00000 0.01762 0.01733 2.46162 A16 1.99208 0.00050 0.00000 0.00332 0.00321 1.99530 A17 2.14233 0.00011 0.00000 0.00386 0.00408 2.14641 A18 2.14866 -0.00060 0.00000 -0.00702 -0.00719 2.14147 A19 2.13977 0.00029 0.00000 0.00299 0.00296 2.14273 A20 2.14167 -0.00028 0.00000 0.00045 0.00042 2.14208 A21 2.00168 0.00000 0.00000 -0.00328 -0.00331 1.99837 A22 2.09435 -0.00050 0.00000 -0.00587 -0.00536 2.08898 A23 4.62801 0.00003 0.00000 -0.04073 -0.04151 4.58650 D1 -0.03609 0.00091 0.00000 0.00672 0.00717 -0.02892 D2 3.12224 0.00010 0.00000 -0.00778 -0.00824 3.11400 D3 3.11533 0.00112 0.00000 0.00733 0.00779 3.12312 D4 -0.00953 0.00031 0.00000 -0.00717 -0.00763 -0.01716 D5 -0.75762 0.00040 0.00000 -0.00132 -0.00132 -0.75895 D6 2.35120 0.00099 0.00000 0.00490 0.00490 2.35610 D7 2.37467 0.00021 0.00000 -0.00187 -0.00187 2.37280 D8 -0.79969 0.00080 0.00000 0.00435 0.00435 -0.79534 D9 -1.90012 -0.00003 0.00000 0.23365 0.23378 -1.66634 D10 0.12684 0.00007 0.00000 0.24326 0.24302 0.36986 D11 2.68424 -0.00003 0.00000 0.26034 0.26040 2.94465 D12 2.02357 -0.00010 0.00000 -0.03818 -0.03772 1.98585 D13 -2.23266 0.00000 0.00000 -0.02857 -0.02848 -2.26113 D14 0.32475 -0.00010 0.00000 -0.01149 -0.01110 0.31365 D15 0.01001 0.00025 0.00000 -0.00862 -0.00862 0.00139 D16 -3.10902 -0.00074 0.00000 -0.02246 -0.02246 -3.13148 D17 3.11689 0.00087 0.00000 -0.00200 -0.00200 3.11489 D18 -0.00214 -0.00012 0.00000 -0.01585 -0.01585 -0.01799 D19 -2.59544 -0.00005 0.00000 -0.01406 -0.01389 -2.60933 D20 0.55963 -0.00037 0.00000 -0.02915 -0.02898 0.53065 D21 -3.13406 -0.00007 0.00000 0.00528 0.00517 -3.12889 D22 0.02101 -0.00039 0.00000 -0.00981 -0.00992 0.01109 D23 -0.01001 0.00038 0.00000 0.01633 0.01627 0.00627 D24 -3.13812 0.00006 0.00000 0.00124 0.00118 -3.13693 Item Value Threshold Converged? Maximum Force 0.004953 0.000015 NO RMS Force 0.000807 0.000010 NO Maximum Displacement 0.070735 0.000060 NO RMS Displacement 0.024761 0.000040 NO Predicted change in Energy=-1.180719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564460 1.098621 -0.708195 2 1 0 -1.770982 1.587512 -1.676840 3 6 0 -0.403774 0.482175 -0.484365 4 1 0 0.381354 0.407126 -1.247203 5 1 0 -0.163847 0.010681 0.478042 6 6 0 -2.639506 1.202585 0.264261 7 1 0 -3.104817 2.202022 0.332401 8 6 0 -3.080630 0.190141 1.011766 9 1 0 -2.654290 -0.820580 0.948127 10 1 0 -3.902154 0.304607 1.730122 11 6 0 2.790015 -1.332234 0.233157 12 1 0 2.127262 -0.479617 0.442407 13 1 0 2.432510 -2.291020 0.630717 14 6 0 3.921780 -1.216469 -0.447302 15 1 0 4.576398 -2.073812 -0.664662 16 1 0 4.282861 -0.254886 -0.842433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104508 0.000000 3 C 1.333154 2.124388 0.000000 4 H 2.134218 2.492077 1.097260 0.000000 5 H 2.133656 3.116535 1.098225 1.852264 0.000000 6 C 1.453342 2.161106 2.465345 3.470284 2.755943 7 H 2.161720 2.488733 3.304635 4.227314 3.670489 8 C 2.466246 3.300973 3.080462 4.139487 2.970638 9 H 2.759432 3.670094 2.968843 3.942318 2.667261 10 H 3.469966 4.218428 4.144171 5.217606 3.953358 11 C 5.075102 5.742447 3.742620 3.319411 3.254027 12 H 4.176545 4.894949 2.861833 2.586365 2.343254 13 H 5.409078 6.167429 4.120501 3.874767 3.473069 14 C 5.960415 6.463869 4.647277 3.976244 4.365147 15 H 6.912045 7.397231 5.600686 4.908442 5.302905 16 H 6.003430 6.382764 4.757732 3.977921 4.646223 6 7 8 9 10 6 C 0.000000 7 H 1.104550 0.000000 8 C 1.333565 2.123626 0.000000 9 H 2.135670 3.117405 1.098805 0.000000 10 H 2.132931 2.487881 1.097288 1.853301 0.000000 11 C 5.992159 6.873853 6.114600 5.514838 7.050198 12 H 5.058024 5.880300 5.281560 4.820295 6.215068 13 H 6.169677 7.137115 6.057728 5.304572 6.933538 14 C 7.029126 7.852839 7.289799 6.734141 8.262493 15 H 7.979157 8.847483 8.158797 7.513623 9.125663 16 H 7.160178 7.873653 7.606385 7.186806 8.597997 11 12 13 14 15 11 C 0.000000 12 H 1.099993 0.000000 13 H 1.097786 1.846570 0.000000 14 C 1.325638 2.134204 2.129486 0.000000 15 H 2.132412 3.124952 2.514247 1.100367 0.000000 16 H 2.132173 2.519509 3.120867 1.100523 1.851015 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 -1.685962 -0.985146 0.164180 2 1 0 -1.954764 -1.989624 0.536615 3 6 0 -0.412474 -0.596726 0.095936 4 1 0 0.417465 -1.234173 0.425848 5 1 0 -0.117216 0.386550 -0.294051 6 6 0 -2.816579 -0.166418 -0.240284 7 1 0 -3.582195 -0.697765 -0.833187 8 6 0 -2.971562 1.117963 0.083352 9 1 0 -2.239465 1.666092 0.692416 10 1 0 -3.844677 1.702367 -0.233167 11 6 0 3.120944 0.624600 -0.078782 12 1 0 2.204164 0.324484 -0.607391 13 1 0 3.057570 1.601949 0.417108 14 6 0 4.209494 -0.130757 -0.036222 15 1 0 5.120813 0.167719 0.503423 16 1 0 4.275135 -1.108697 -0.536697 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0010053 0.7577128 0.7070429 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 122.1779901665 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000724 0.000007 0.000607 Ang= -0.11 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) = 0.753259907365E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0036 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 -0.000187896 0.000003958 -0.000016020 2 1 0.000082640 0.000064408 0.000024756 3 6 -0.000378073 -0.000754881 0.000242875 4 1 0.000337439 0.000843684 0.000028557 5 1 -0.000005942 -0.000655361 -0.000047567 6 6 -0.000764405 0.000152853 -0.000344279 7 1 0.000086344 0.000031763 0.000069936 8 6 0.000916711 -0.000377923 -0.000068672 9 1 0.000119668 0.000538542 0.000451066 10 1 -0.000190378 0.000199178 -0.000199955 11 6 -0.000492590 0.000239677 -0.000031166 12 1 0.000538354 -0.000120141 -0.000282860 13 1 -0.000046990 -0.000477735 0.000091449 14 6 0.001329371 0.000515947 -0.000953539 15 1 -0.000772962 0.001144157 0.000577578 16 1 -0.000571291 -0.001348124 0.000457840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348124 RMS 0.000518185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001529748 RMS 0.000419214 Search for a saddle point. Step number 40 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 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 0 0 Eigenvalues --- -1.20537 -0.00015 0.01288 0.02025 0.03203 Eigenvalues --- 0.03981 0.04265 0.05731 0.06291 0.07436 Eigenvalues --- 0.08420 0.08556 0.09484 0.09838 0.10376 Eigenvalues --- 0.10712 0.11458 0.11712 0.13836 0.15254 Eigenvalues --- 0.16718 0.21853 0.22777 0.28456 0.30748 Eigenvalues --- 0.31887 0.35111 0.36277 0.37774 0.38596 Eigenvalues --- 0.39992 0.46097 0.49240 0.57805 0.58309 Eigenvalues --- 0.59473 0.80240 0.87505 1.09678 1.34939 Eigenvalues --- 1.46401 30.00083 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D3 A22 1 -0.35917 -0.35119 -0.33904 -0.27866 0.27226 D1 D4 D2 D5 D7 1 -0.27020 -0.26081 -0.25236 -0.23263 -0.22465 RFO step: Lambda0=2.744942528D-06 Lambda=-1.77608264D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03480784 RMS(Int)= 0.06258234 Iteration 2 RMS(Cart)= 0.00848668 RMS(Int)= 0.02150955 Iteration 3 RMS(Cart)= 0.00376027 RMS(Int)= 0.00079306 Iteration 4 RMS(Cart)= 0.00059775 RMS(Int)= 0.00077088 Iteration 5 RMS(Cart)= 0.00001099 RMS(Int)= 0.00077088 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08722 -0.00001 0.00000 -0.00078 -0.00078 2.08644 R2 2.51930 0.00024 0.00000 0.00172 0.00172 2.52102 R3 2.74642 -0.00015 0.00000 -0.00005 -0.00005 2.74637 R4 2.07352 0.00016 0.00000 -0.00025 -0.00025 2.07327 R5 2.07534 0.00014 0.00000 0.00176 0.00139 2.07674 R6 6.14922 0.00000 0.00000 -0.04635 -0.04618 6.10304 R7 2.08730 0.00000 0.00000 -0.00066 -0.00066 2.08663 R8 2.52007 -0.00045 0.00000 -0.00080 -0.00080 2.51927 R9 2.07644 -0.00048 0.00000 -0.00336 -0.00336 2.07308 R10 2.07357 0.00003 0.00000 0.00055 0.00055 2.07413 R11 2.07869 -0.00045 0.00000 -0.00128 -0.00142 2.07727 R12 2.07451 0.00047 0.00000 0.00184 0.00184 2.07635 R13 2.50509 -0.00003 0.00000 0.00178 0.00178 2.50687 R14 2.07939 -0.00147 0.00000 -0.01233 -0.01233 2.06706 R15 2.07969 -0.00153 0.00000 -0.01096 -0.01096 2.06872 A1 2.11146 -0.00022 0.00000 0.00176 0.00176 2.11322 A2 2.00076 -0.00013 0.00000 0.00437 0.00437 2.00512 A3 2.17092 0.00035 0.00000 -0.00616 -0.00616 2.16476 A4 2.13870 -0.00052 0.00000 0.00021 0.00020 2.13891 A5 2.13632 0.00061 0.00000 -0.00856 -0.00885 2.12746 A6 2.00816 -0.00008 0.00000 0.00837 0.00835 2.01651 A7 2.00162 -0.00003 0.00000 0.00239 0.00239 2.00401 A8 2.17176 0.00001 0.00000 -0.00641 -0.00641 2.16535 A9 2.10950 0.00003 0.00000 0.00415 0.00414 2.11364 A10 2.13830 0.00028 0.00000 0.00166 0.00163 2.13994 A11 2.13580 -0.00040 0.00000 -0.00579 -0.00582 2.12998 A12 2.00905 0.00013 0.00000 0.00402 0.00399 2.01305 A13 0.49255 0.00010 0.00000 -0.00852 -0.00691 0.48565 A14 1.60837 0.00014 0.00000 -0.00879 -0.00878 1.59959 A15 2.46162 -0.00014 0.00000 0.02205 0.02119 2.48280 A16 1.99530 0.00020 0.00000 -0.00033 -0.00055 1.99475 A17 2.14641 -0.00021 0.00000 -0.00070 -0.00024 2.14617 A18 2.14147 0.00001 0.00000 0.00109 0.00079 2.14226 A19 2.14273 -0.00009 0.00000 -0.00192 -0.00193 2.14080 A20 2.14208 0.00003 0.00000 -0.00441 -0.00442 2.13766 A21 1.99837 0.00006 0.00000 0.00634 0.00633 2.00470 A22 2.08898 -0.00026 0.00000 -0.00541 -0.00529 2.08370 A23 4.58650 -0.00019 0.00000 -0.07933 -0.08225 4.50425 D1 -0.02892 0.00071 0.00000 0.01489 0.01678 -0.01213 D2 3.11400 0.00039 0.00000 -0.01042 -0.01231 3.10168 D3 3.12312 0.00087 0.00000 0.01841 0.02030 -3.13976 D4 -0.01716 0.00055 0.00000 -0.00690 -0.00879 -0.02595 D5 -0.75895 0.00050 0.00000 -0.00757 -0.00757 -0.76652 D6 2.35610 0.00085 0.00000 -0.00154 -0.00154 2.35456 D7 2.37280 0.00036 0.00000 -0.01090 -0.01090 2.36190 D8 -0.79534 0.00070 0.00000 -0.00487 -0.00487 -0.80021 D9 -1.66634 -0.00002 0.00000 0.40065 0.40113 -1.26521 D10 0.36986 -0.00003 0.00000 0.41836 0.41756 0.78742 D11 2.94465 0.00006 0.00000 0.45261 0.45266 -2.88588 D12 1.98585 0.00000 0.00000 -0.06805 -0.06617 1.91968 D13 -2.26113 -0.00001 0.00000 -0.05034 -0.04974 -2.31088 D14 0.31365 0.00008 0.00000 -0.01608 -0.01464 0.29901 D15 0.00139 0.00028 0.00000 -0.00102 -0.00102 0.00037 D16 -3.13148 0.00001 0.00000 0.01399 0.01398 -3.11750 D17 3.11489 0.00064 0.00000 0.00532 0.00533 3.12021 D18 -0.01799 0.00038 0.00000 0.02033 0.02033 0.00235 D19 -2.60933 -0.00019 0.00000 -0.04578 -0.04486 -2.65419 D20 0.53065 -0.00009 0.00000 -0.03698 -0.03607 0.49458 D21 -3.12889 -0.00021 0.00000 -0.01059 -0.01143 -3.14032 D22 0.01109 -0.00011 0.00000 -0.00180 -0.00263 0.00846 D23 0.00627 -0.00011 0.00000 0.00018 0.00010 0.00637 D24 -3.13693 -0.00001 0.00000 0.00898 0.00890 -3.12804 Item Value Threshold Converged? Maximum Force 0.001530 0.000015 NO RMS Force 0.000419 0.000010 NO Maximum Displacement 0.142903 0.000060 NO RMS Displacement 0.038974 0.000040 NO Predicted change in Energy=-9.697197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572090 1.107449 -0.714826 2 1 0 -1.790459 1.611691 -1.672471 3 6 0 -0.410751 0.482095 -0.514937 4 1 0 0.370341 0.427721 -1.283461 5 1 0 -0.164461 0.007711 0.445280 6 6 0 -2.627271 1.201031 0.280139 7 1 0 -3.081954 2.202220 0.380837 8 6 0 -3.054641 0.173582 1.014282 9 1 0 -2.634316 -0.835376 0.920472 10 1 0 -3.870136 0.276967 1.741579 11 6 0 2.771186 -1.320653 0.226894 12 1 0 2.101252 -0.464018 0.387211 13 1 0 2.411922 -2.263165 0.662633 14 6 0 3.919002 -1.226091 -0.431426 15 1 0 4.581341 -2.082217 -0.589041 16 1 0 4.278757 -0.282096 -0.853165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104097 0.000000 3 C 1.334066 2.125904 0.000000 4 H 2.135044 2.494428 1.097128 0.000000 5 H 2.129951 3.114722 1.098961 1.857678 0.000000 6 C 1.453314 2.163697 2.462109 3.468218 2.741664 7 H 2.163028 2.496549 3.300995 4.223396 3.651272 8 C 2.461682 3.299236 3.069829 4.132156 2.950325 9 H 2.752652 3.663821 2.956412 3.934552 2.652694 10 H 3.464772 4.214533 4.135371 5.211069 3.935089 11 C 5.064243 5.745853 3.731613 3.331972 3.229592 12 H 4.144568 4.867883 2.831813 2.565619 2.315028 13 H 5.397294 6.174725 4.109819 3.898231 3.441202 14 C 5.973091 6.495471 4.655280 4.006751 4.354945 15 H 6.932136 7.444368 5.612679 4.951215 5.287745 16 H 6.015180 6.410388 4.763389 3.995587 4.638117 6 7 8 9 10 6 C 0.000000 7 H 1.104200 0.000000 8 C 1.333139 2.125411 0.000000 9 H 2.134719 3.117463 1.097028 0.000000 10 H 2.129416 2.485850 1.097580 1.854393 0.000000 11 C 5.958612 6.833270 6.065721 5.471379 6.996701 12 H 5.014259 5.828765 5.232876 4.779946 6.167727 13 H 6.127024 7.085319 5.995390 5.250674 6.861534 14 C 7.017901 7.837504 7.258158 6.702705 8.225072 15 H 7.968644 8.833071 8.122038 7.476560 9.078822 16 H 7.153829 7.866044 7.581143 7.158385 8.570281 11 12 13 14 15 11 C 0.000000 12 H 1.099243 0.000000 13 H 1.098758 1.846429 0.000000 14 C 1.326578 2.134276 2.131614 0.000000 15 H 2.126591 3.118088 2.511137 1.093840 0.000000 16 H 2.125535 2.512599 3.115662 1.094721 1.844384 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 -1.697456 -0.992309 0.160941 2 1 0 -1.984798 -1.997410 0.516236 3 6 0 -0.417881 -0.617656 0.115589 4 1 0 0.401126 -1.274323 0.434503 5 1 0 -0.114045 0.365517 -0.270117 6 6 0 -2.806684 -0.150414 -0.254927 7 1 0 -3.566401 -0.657630 -0.875266 8 6 0 -2.940810 1.131024 0.087401 9 1 0 -2.211571 1.653783 0.718592 10 1 0 -3.804558 1.730520 -0.227600 11 6 0 3.100367 0.611145 -0.076524 12 1 0 2.179204 0.276065 -0.574031 13 1 0 3.028335 1.605196 0.386014 14 6 0 4.207881 -0.118211 -0.040974 15 1 0 5.121492 0.219729 0.456619 16 1 0 4.278715 -1.102920 -0.513989 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8877446 0.7630278 0.7111071 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 122.2939888028 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001255 0.000076 0.000823 Ang= -0.17 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) = 0.753663344078E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0036 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 0.001255943 -0.000106281 -0.000004754 2 1 -0.000114258 -0.000007589 -0.000007218 3 6 -0.000720670 0.001603236 0.001058824 4 1 0.000019672 -0.000136991 0.000078213 5 1 0.000319270 -0.001304194 -0.000957073 6 6 -0.000087553 0.000168202 -0.000945377 7 1 -0.000186615 -0.000067092 -0.000136958 8 6 -0.001375534 0.000523122 0.000109157 9 1 0.000547592 -0.000446246 0.000537960 10 1 0.000291615 -0.000158042 0.000394168 11 6 0.000389950 -0.000497796 0.000565971 12 1 0.000085722 0.000175133 -0.000510952 13 1 0.000107168 -0.000004585 -0.000479827 14 6 -0.003432488 0.000557397 0.002304628 15 1 0.001942320 -0.002281478 -0.000561229 16 1 0.000957867 0.001983203 -0.001445533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432488 RMS 0.000996598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003042641 RMS 0.000713251 Search for a saddle point. Step number 41 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 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 0 0 ITU= 0 Eigenvalues --- -1.22718 0.00009 0.01283 0.02042 0.03301 Eigenvalues --- 0.03942 0.04278 0.05384 0.06182 0.07052 Eigenvalues --- 0.08414 0.08549 0.09423 0.09830 0.10380 Eigenvalues --- 0.10693 0.11476 0.11704 0.13672 0.15213 Eigenvalues --- 0.16709 0.22003 0.22846 0.28753 0.30731 Eigenvalues --- 0.32200 0.35148 0.36250 0.37764 0.38672 Eigenvalues --- 0.39969 0.47610 0.52982 0.57661 0.58843 Eigenvalues --- 0.60094 0.80333 0.86717 1.09480 1.33500 Eigenvalues --- 1.45546 30.09671 Eigenvectors required to have negative eigenvalues: D6 D8 D17 A22 D4 1 0.35795 0.34829 0.33760 -0.30077 0.28708 D2 D3 D1 D5 D7 1 0.27685 0.25502 0.24480 0.23190 0.22224 RFO step: Lambda0=2.403158654D-06 Lambda=-1.02825027D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01215871 RMS(Int)= 0.00106583 Iteration 2 RMS(Cart)= 0.00176644 RMS(Int)= 0.00010997 Iteration 3 RMS(Cart)= 0.00000883 RMS(Int)= 0.00010922 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08644 0.00003 0.00000 0.00034 0.00034 2.08678 R2 2.52102 -0.00032 0.00000 -0.00111 -0.00111 2.51991 R3 2.74637 0.00056 0.00000 -0.00008 -0.00008 2.74628 R4 2.07327 -0.00003 0.00000 0.00032 0.00032 2.07359 R5 2.07674 -0.00031 0.00000 -0.00078 -0.00081 2.07592 R6 6.10304 0.00010 0.00000 0.01388 0.01390 6.11694 R7 2.08663 0.00000 0.00000 0.00027 0.00027 2.08691 R8 2.51927 0.00081 0.00000 0.00089 0.00089 2.52016 R9 2.07308 0.00057 0.00000 0.00300 0.00300 2.07608 R10 2.07413 0.00003 0.00000 -0.00047 -0.00047 2.07366 R11 2.07727 0.00001 0.00000 0.00041 0.00038 2.07765 R12 2.07635 -0.00022 0.00000 -0.00065 -0.00065 2.07570 R13 2.50687 -0.00059 0.00000 -0.00110 -0.00110 2.50577 R14 2.06706 0.00304 0.00000 0.00894 0.00894 2.07600 R15 2.06872 0.00258 0.00000 0.00844 0.00844 2.07717 A1 2.11322 -0.00054 0.00000 -0.00007 -0.00007 2.11315 A2 2.00512 -0.00076 0.00000 -0.00192 -0.00192 2.00321 A3 2.16476 0.00131 0.00000 0.00201 0.00201 2.16677 A4 2.13891 -0.00062 0.00000 -0.00037 -0.00034 2.13856 A5 2.12746 0.00154 0.00000 0.00443 0.00431 2.13177 A6 2.01651 -0.00090 0.00000 -0.00379 -0.00377 2.01274 A7 2.00401 -0.00055 0.00000 -0.00075 -0.00075 2.00326 A8 2.16535 0.00117 0.00000 0.00282 0.00282 2.16817 A9 2.11364 -0.00062 0.00000 -0.00212 -0.00212 2.11152 A10 2.13994 0.00007 0.00000 -0.00222 -0.00224 2.13770 A11 2.12998 0.00025 0.00000 0.00460 0.00458 2.13456 A12 2.01305 -0.00031 0.00000 -0.00217 -0.00218 2.01086 A13 0.48565 0.00006 0.00000 0.00298 0.00318 0.48882 A14 1.59959 0.00018 0.00000 0.00401 0.00402 1.60361 A15 2.48280 -0.00023 0.00000 -0.00873 -0.00885 2.47395 A16 1.99475 0.00022 0.00000 0.00186 0.00183 1.99658 A17 2.14617 -0.00017 0.00000 -0.00180 -0.00174 2.14444 A18 2.14226 -0.00004 0.00000 -0.00004 -0.00008 2.14217 A19 2.14080 0.00001 0.00000 0.00199 0.00198 2.14278 A20 2.13766 0.00037 0.00000 0.00336 0.00336 2.14102 A21 2.00470 -0.00037 0.00000 -0.00532 -0.00532 1.99938 A22 2.08370 -0.00022 0.00000 0.00268 0.00279 2.08649 A23 4.50425 -0.00061 0.00000 0.02736 0.02693 4.53118 D1 -0.01213 0.00023 0.00000 -0.00629 -0.00603 -0.01816 D2 3.10168 0.00092 0.00000 0.00551 0.00524 3.10692 D3 -3.13976 0.00013 0.00000 -0.00866 -0.00840 3.13503 D4 -0.02595 0.00082 0.00000 0.00314 0.00287 -0.02308 D5 -0.76652 0.00042 0.00000 0.00250 0.00250 -0.76401 D6 2.35456 0.00068 0.00000 0.00004 0.00004 2.35460 D7 2.36190 0.00051 0.00000 0.00474 0.00475 2.36664 D8 -0.80021 0.00078 0.00000 0.00229 0.00229 -0.79793 D9 -1.26521 0.00001 0.00000 -0.13972 -0.13965 -1.40486 D10 0.78742 -0.00001 0.00000 -0.14449 -0.14460 0.64282 D11 -2.88588 -0.00004 0.00000 -0.15732 -0.15731 -3.04319 D12 1.91968 0.00021 0.00000 0.01980 0.02007 1.93975 D13 -2.31088 0.00018 0.00000 0.01504 0.01512 -2.29576 D14 0.29901 0.00016 0.00000 0.00221 0.00241 0.30142 D15 0.00037 0.00043 0.00000 0.00005 0.00005 0.00042 D16 -3.11750 -0.00053 0.00000 -0.01125 -0.01125 -3.12875 D17 3.12021 0.00071 0.00000 -0.00253 -0.00253 3.11768 D18 0.00235 -0.00025 0.00000 -0.01383 -0.01383 -0.01149 D19 -2.65419 0.00016 0.00000 0.01681 0.01693 -2.63726 D20 0.49458 -0.00009 0.00000 0.01033 0.01045 0.50504 D21 -3.14032 0.00006 0.00000 0.00456 0.00445 -3.13587 D22 0.00846 -0.00019 0.00000 -0.00192 -0.00203 0.00643 D23 0.00637 -0.00015 0.00000 -0.00027 -0.00028 0.00609 D24 -3.12804 -0.00040 0.00000 -0.00674 -0.00676 -3.13479 Item Value Threshold Converged? Maximum Force 0.003043 0.000015 NO RMS Force 0.000713 0.000010 NO Maximum Displacement 0.052315 0.000060 NO RMS Displacement 0.013797 0.000040 NO Predicted change in Energy=-5.338403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568560 1.105642 -0.712401 2 1 0 -1.782759 1.604223 -1.674153 3 6 0 -0.407408 0.484386 -0.502787 4 1 0 0.375750 0.423099 -1.268924 5 1 0 -0.163191 0.010466 0.457696 6 6 0 -2.632168 1.201228 0.273296 7 1 0 -3.092412 2.201159 0.362103 8 6 0 -3.064563 0.178444 1.011854 9 1 0 -2.639670 -0.831183 0.927766 10 1 0 -3.879083 0.283713 1.739600 11 6 0 2.776812 -1.324811 0.231324 12 1 0 2.110800 -0.468056 0.407888 13 1 0 2.418549 -2.272805 0.654955 14 6 0 3.917772 -1.223648 -0.436688 15 1 0 4.579556 -2.081838 -0.616725 16 1 0 4.278295 -0.273165 -0.854803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104278 0.000000 3 C 1.333481 2.125493 0.000000 4 H 2.134462 2.493677 1.097296 0.000000 5 H 2.131573 3.115741 1.098531 1.855247 0.000000 6 C 1.453271 2.162512 2.462869 3.468645 2.747320 7 H 2.162600 2.493565 3.302210 4.224914 3.659046 8 C 2.463895 3.300076 3.073794 4.134920 2.958593 9 H 2.754763 3.665445 2.959763 3.935916 2.657497 10 H 3.467909 4.218060 4.137765 5.212893 3.940279 11 C 5.067542 5.744542 3.735153 3.327316 3.236947 12 H 4.155631 4.877400 2.842155 2.572208 2.324327 13 H 5.401908 6.173093 4.114427 3.891303 3.452190 14 C 5.966696 6.482609 4.650692 3.993784 4.356285 15 H 6.925931 7.428610 5.609661 4.936807 5.293936 16 H 6.008919 6.397835 4.759582 3.985742 4.640032 6 7 8 9 10 6 C 0.000000 7 H 1.104343 0.000000 8 C 1.333612 2.124695 0.000000 9 H 2.135201 3.117700 1.098614 0.000000 10 H 2.132294 2.488564 1.097332 1.854242 0.000000 11 C 5.969899 6.848165 6.081995 5.483337 7.011647 12 H 5.029947 5.848096 5.250440 4.792609 6.182016 13 H 6.142012 7.104422 6.016687 5.266715 6.882763 14 C 7.020386 7.842835 7.267540 6.709383 8.234034 15 H 7.973683 8.840886 8.135951 7.487778 9.093772 16 H 7.155483 7.869591 7.589857 7.165695 8.578104 11 12 13 14 15 11 C 0.000000 12 H 1.099444 0.000000 13 H 1.098412 1.847396 0.000000 14 C 1.325995 2.132927 2.130747 0.000000 15 H 2.131235 3.122320 2.514675 1.098572 0.000000 16 H 2.130747 2.516030 3.120350 1.099188 1.848983 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 -1.692942 -0.990228 0.161662 2 1 0 -1.973916 -1.994786 0.524083 3 6 0 -0.415789 -0.610742 0.106488 4 1 0 0.407358 -1.260661 0.429121 5 1 0 -0.114337 0.372063 -0.280799 6 6 0 -2.810191 -0.156224 -0.248443 7 1 0 -3.573566 -0.671845 -0.857515 8 6 0 -2.951309 1.126777 0.086986 9 1 0 -2.218548 1.657761 0.709939 10 1 0 -3.814934 1.724431 -0.230976 11 6 0 3.107007 0.616851 -0.078694 12 1 0 2.188245 0.291987 -0.587728 13 1 0 3.038407 1.606142 0.393644 14 6 0 4.206955 -0.122549 -0.037869 15 1 0 5.122487 0.201341 0.475704 16 1 0 4.276418 -1.109736 -0.516254 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9206112 0.7614862 0.7098770 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 122.2488430111 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000521 -0.000040 -0.000269 Ang= 0.07 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) = 0.753156420420E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0036 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 0.000285451 -0.000067088 -0.000052469 2 1 0.000023232 0.000028562 0.000014045 3 6 -0.000208760 0.000594013 0.000563994 4 1 0.000117414 0.000258614 0.000094416 5 1 0.000157166 -0.001073704 -0.000504601 6 6 -0.000767772 -0.000068360 -0.000324096 7 1 -0.000031346 -0.000009516 -0.000038661 8 6 0.000346724 -0.000092413 -0.000106161 9 1 0.000097893 0.000408652 0.000531620 10 1 -0.000047834 0.000082150 -0.000046693 11 6 0.000176371 -0.000136770 0.000252322 12 1 0.000085573 0.000020658 -0.000331494 13 1 0.000055693 -0.000085533 -0.000207678 14 6 0.000064144 0.000502343 -0.000111186 15 1 -0.000120093 0.000185950 0.000186375 16 1 -0.000233856 -0.000547559 0.000080267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073704 RMS 0.000310810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051587 RMS 0.000372663 Search for a saddle point. Step number 42 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 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 0 0 ITU= 0 0 Eigenvalues --- -1.22146 -0.00016 0.01285 0.02045 0.03276 Eigenvalues --- 0.03964 0.04279 0.05537 0.06201 0.07161 Eigenvalues --- 0.08416 0.08555 0.09444 0.09834 0.10379 Eigenvalues --- 0.10700 0.11470 0.11706 0.13729 0.15231 Eigenvalues --- 0.16712 0.21993 0.22828 0.28956 0.30778 Eigenvalues --- 0.32126 0.35153 0.36263 0.37776 0.38674 Eigenvalues --- 0.39979 0.47706 0.51286 0.57715 0.58641 Eigenvalues --- 0.59677 0.80331 0.87065 1.09593 1.34342 Eigenvalues --- 1.46162 30.39102 Eigenvectors required to have negative eigenvalues: D6 D8 D17 A22 D4 1 -0.35817 -0.34907 -0.33787 0.29440 -0.27701 D2 D3 D1 D5 D7 1 -0.26736 -0.26428 -0.25463 -0.23206 -0.22296 RFO step: Lambda0=2.326295182D-06 Lambda=-1.79946338D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02559900 RMS(Int)= 0.05215201 Iteration 2 RMS(Cart)= 0.01011070 RMS(Int)= 0.00790568 Iteration 3 RMS(Cart)= 0.00282232 RMS(Int)= 0.00055685 Iteration 4 RMS(Cart)= 0.00015444 RMS(Int)= 0.00055653 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00055653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08678 0.00000 0.00000 0.00049 0.00049 2.08728 R2 2.51991 0.00022 0.00000 0.00027 0.00027 2.52019 R3 2.74628 0.00033 0.00000 0.00017 0.00017 2.74645 R4 2.07359 0.00000 0.00000 0.00063 0.00063 2.07421 R5 2.07592 -0.00005 0.00000 -0.00098 -0.00091 2.07501 R6 6.11694 0.00007 0.00000 0.03955 0.03963 6.15657 R7 2.08691 0.00000 0.00000 0.00020 0.00020 2.08711 R8 2.52016 -0.00022 0.00000 -0.00136 -0.00136 2.51880 R9 2.07608 -0.00038 0.00000 -0.00478 -0.00478 2.07130 R10 2.07366 0.00001 0.00000 0.00081 0.00081 2.07446 R11 2.07765 -0.00009 0.00000 -0.00022 -0.00053 2.07712 R12 2.07570 -0.00002 0.00000 -0.00007 -0.00007 2.07563 R13 2.50577 -0.00032 0.00000 0.00069 0.00069 2.50646 R14 2.07600 -0.00025 0.00000 -0.00641 -0.00641 2.06959 R15 2.07717 -0.00058 0.00000 -0.01049 -0.01049 2.06668 A1 2.11315 -0.00050 0.00000 -0.00506 -0.00507 2.10809 A2 2.00321 -0.00049 0.00000 -0.00210 -0.00210 2.00111 A3 2.16677 0.00099 0.00000 0.00720 0.00719 2.17396 A4 2.13856 -0.00053 0.00000 -0.00397 -0.00333 2.13523 A5 2.13177 0.00105 0.00000 0.01179 0.01029 2.14206 A6 2.01274 -0.00052 0.00000 -0.00745 -0.00688 2.00586 A7 2.00326 -0.00033 0.00000 -0.00141 -0.00141 2.00185 A8 2.16817 0.00063 0.00000 0.00133 0.00133 2.16950 A9 2.11152 -0.00030 0.00000 -0.00003 -0.00003 2.11149 A10 2.13770 0.00032 0.00000 0.00554 0.00552 2.14322 A11 2.13456 -0.00025 0.00000 -0.00661 -0.00663 2.12793 A12 2.01086 -0.00006 0.00000 0.00093 0.00091 2.01177 A13 0.48882 0.00002 0.00000 0.00956 0.01054 0.49937 A14 1.60361 0.00012 0.00000 0.01133 0.01145 1.61506 A15 2.47395 -0.00010 0.00000 -0.02341 -0.02438 2.44956 A16 1.99658 0.00013 0.00000 0.00467 0.00423 2.00081 A17 2.14444 -0.00007 0.00000 -0.00184 -0.00106 2.14338 A18 2.14217 -0.00006 0.00000 -0.00283 -0.00324 2.13894 A19 2.14278 -0.00010 0.00000 -0.00343 -0.00345 2.13934 A20 2.14102 0.00009 0.00000 -0.00200 -0.00202 2.13900 A21 1.99938 0.00002 0.00000 0.00543 0.00541 2.00479 A22 2.08649 -0.00017 0.00000 0.01178 0.01338 2.09986 A23 4.53118 -0.00047 0.00000 0.07933 0.07738 4.60855 D1 -0.01816 0.00042 0.00000 -0.01458 -0.01352 -0.03169 D2 3.10692 0.00069 0.00000 0.01330 0.01225 3.11917 D3 3.13503 0.00046 0.00000 -0.01849 -0.01744 3.11759 D4 -0.02308 0.00073 0.00000 0.00939 0.00833 -0.01474 D5 -0.76401 0.00048 0.00000 0.00514 0.00514 -0.75887 D6 2.35460 0.00076 0.00000 0.00000 0.00000 2.35460 D7 2.36664 0.00045 0.00000 0.00882 0.00882 2.37546 D8 -0.79793 0.00072 0.00000 0.00367 0.00368 -0.79425 D9 -1.40486 0.00004 0.00000 -0.40227 -0.40205 -1.80691 D10 0.64282 -0.00004 0.00000 -0.41650 -0.41695 0.22587 D11 -3.04319 -0.00001 0.00000 -0.45528 -0.45519 2.78481 D12 1.93975 0.00017 0.00000 0.05711 0.05809 1.99784 D13 -2.29576 0.00009 0.00000 0.04288 0.04319 -2.25257 D14 0.30142 0.00012 0.00000 0.00410 0.00495 0.30637 D15 0.00042 0.00032 0.00000 0.00196 0.00196 0.00238 D16 -3.12875 -0.00010 0.00000 0.01543 0.01543 -3.11332 D17 3.11768 0.00061 0.00000 -0.00350 -0.00350 3.11418 D18 -0.01149 0.00018 0.00000 0.00997 0.00996 -0.00152 D19 -2.63726 -0.00003 0.00000 0.03757 0.03788 -2.59938 D20 0.50504 -0.00004 0.00000 0.04928 0.04959 0.55462 D21 -3.13587 -0.00007 0.00000 -0.00068 -0.00093 -3.13680 D22 0.00643 -0.00008 0.00000 0.01102 0.01078 0.01721 D23 0.00609 -0.00014 0.00000 -0.01385 -0.01391 -0.00782 D24 -3.13479 -0.00015 0.00000 -0.00214 -0.00220 -3.13700 Item Value Threshold Converged? Maximum Force 0.001052 0.000015 NO RMS Force 0.000373 0.000010 NO Maximum Displacement 0.124392 0.000060 NO RMS Displacement 0.036186 0.000040 NO Predicted change in Energy=-7.718605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563270 1.098395 -0.703540 2 1 0 -1.766604 1.581440 -1.675820 3 6 0 -0.400889 0.485621 -0.475652 4 1 0 0.382287 0.408787 -1.240843 5 1 0 -0.157099 0.013252 0.485154 6 6 0 -2.643321 1.203431 0.263265 7 1 0 -3.112742 2.201302 0.324153 8 6 0 -3.083156 0.191534 1.011066 9 1 0 -2.656188 -0.816489 0.956424 10 1 0 -3.920290 0.308459 1.711502 11 6 0 2.798519 -1.334995 0.239043 12 1 0 2.142802 -0.481414 0.461741 13 1 0 2.445336 -2.298259 0.631226 14 6 0 3.920041 -1.216681 -0.459117 15 1 0 4.568377 -2.070587 -0.682550 16 1 0 4.273920 -0.256944 -0.846053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104539 0.000000 3 C 1.333625 2.122829 0.000000 4 H 2.132943 2.486373 1.097627 0.000000 5 H 2.137251 3.117616 1.098049 1.851068 0.000000 6 C 1.453359 2.161382 2.467742 3.471037 2.765332 7 H 2.161809 2.489218 3.307174 4.228185 3.680938 8 C 2.464209 3.299168 3.080808 4.138550 2.978285 9 H 2.759842 3.670168 2.971987 3.944821 2.675072 10 H 3.465829 4.211033 4.147435 5.219059 3.968965 11 C 5.082819 5.745663 3.749885 3.327013 3.257916 12 H 4.193882 4.909989 2.878232 2.605891 2.352612 13 H 5.421050 6.173732 4.132331 3.884446 3.483833 14 C 5.957015 6.453510 4.644194 3.971014 4.362047 15 H 6.902172 7.379422 5.592012 4.897177 5.294907 16 H 5.994168 6.368368 4.747888 3.967855 4.634549 6 7 8 9 10 6 C 0.000000 7 H 1.104450 0.000000 8 C 1.332891 2.124121 0.000000 9 H 2.135582 3.116933 1.096083 0.000000 10 H 2.128149 2.481880 1.097759 1.852999 0.000000 11 C 6.004816 6.888806 6.125391 5.526057 7.071879 12 H 5.077899 5.902257 5.297665 4.836040 6.240744 13 H 6.188025 7.157693 6.075161 5.322306 6.962986 14 C 7.032531 7.858509 7.293099 6.738746 8.276982 15 H 7.976361 8.846585 8.156684 7.513543 9.135032 16 H 7.156221 7.872429 7.601092 7.182507 8.602666 11 12 13 14 15 11 C 0.000000 12 H 1.099164 0.000000 13 H 1.098373 1.849643 0.000000 14 C 1.326363 2.132411 2.129182 0.000000 15 H 2.126694 3.117417 2.507019 1.095179 0.000000 16 H 2.125191 2.510454 3.113365 1.093638 1.844651 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 -1.685110 -0.982330 0.163218 2 1 0 -1.948250 -1.985894 0.542194 3 6 0 -0.411703 -0.593240 0.088384 4 1 0 0.417503 -1.230380 0.421934 5 1 0 -0.112850 0.388549 -0.302115 6 6 0 -2.820725 -0.168444 -0.237059 7 1 0 -3.589156 -0.704287 -0.822033 8 6 0 -2.974975 1.115853 0.084478 9 1 0 -2.243858 1.669573 0.684696 10 1 0 -3.862367 1.687253 -0.217370 11 6 0 3.128793 0.630144 -0.084404 12 1 0 2.217067 0.337452 -0.624078 13 1 0 3.071282 1.606228 0.415973 14 6 0 4.208646 -0.137988 -0.028472 15 1 0 5.113578 0.155523 0.514084 16 1 0 4.267495 -1.107989 -0.530147 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0220245 0.7564299 0.7059831 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 122.1670213891 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000861 -0.000058 -0.000571 Ang= 0.12 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) = 0.753641731802E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0036 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 0.000768726 -0.000200477 0.000263073 2 1 -0.000055005 0.000225481 0.000076661 3 6 -0.000913837 -0.000930678 -0.000384980 4 1 0.000394081 0.000992279 0.000201850 5 1 -0.000297502 -0.000298596 0.000127107 6 6 0.000525195 0.000509653 -0.001302814 7 1 -0.000011363 -0.000014622 0.000074871 8 6 -0.001650830 0.000772460 0.000156114 9 1 0.000988956 -0.000849760 0.000486129 10 1 0.000290647 -0.000167265 0.000445992 11 6 -0.000218894 -0.000501114 -0.000798169 12 1 -0.000024862 -0.000023152 0.000017259 13 1 -0.000085508 0.000128302 0.000243489 14 6 -0.002245394 -0.000693406 0.002729972 15 1 0.001387107 -0.001595520 -0.000721537 16 1 0.001148483 0.002646414 -0.001615017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729972 RMS 0.000932449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003265425 RMS 0.000631560 Search for a saddle point. Step number 43 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 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 0 0 ITU= 0 0 0 Eigenvalues --- -1.18659 0.00008 0.01279 0.02022 0.03148 Eigenvalues --- 0.03977 0.04287 0.05780 0.06359 0.07496 Eigenvalues --- 0.08424 0.08545 0.09419 0.09832 0.10382 Eigenvalues --- 0.10685 0.11451 0.11716 0.13887 0.15281 Eigenvalues --- 0.16641 0.21631 0.22747 0.27406 0.30826 Eigenvalues --- 0.31769 0.35062 0.36270 0.37735 0.38499 Eigenvalues --- 0.39982 0.44273 0.49224 0.57823 0.58257 Eigenvalues --- 0.59453 0.80171 0.87604 1.09665 1.34696 Eigenvalues --- 1.45990 29.35718 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D3 D1 1 0.36131 0.35543 0.34009 0.28304 0.27683 A22 D4 D2 D5 D7 1 -0.25550 0.25449 0.24829 0.23342 0.22755 RFO step: Lambda0=3.195073288D-06 Lambda=-1.04634000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01032451 RMS(Int)= 0.00126868 Iteration 2 RMS(Cart)= 0.00015931 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08728 0.00004 0.00000 0.00004 0.00004 2.08731 R2 2.52019 -0.00065 0.00000 -0.00082 -0.00082 2.51937 R3 2.74645 -0.00018 0.00000 -0.00097 -0.00097 2.74548 R4 2.07421 0.00007 0.00000 0.00010 0.00010 2.07432 R5 2.07501 0.00005 0.00000 0.00016 0.00016 2.07517 R6 6.15657 -0.00002 0.00000 -0.01112 -0.01112 6.14545 R7 2.08711 0.00000 0.00000 0.00019 0.00019 2.08730 R8 2.51880 0.00092 0.00000 0.00132 0.00132 2.52012 R9 2.07130 0.00114 0.00000 0.00455 0.00455 2.07584 R10 2.07446 0.00005 0.00000 -0.00068 -0.00068 2.07378 R11 2.07712 0.00005 0.00000 0.00065 0.00064 2.07776 R12 2.07563 0.00000 0.00000 -0.00025 -0.00025 2.07537 R13 2.50646 0.00007 0.00000 -0.00077 -0.00077 2.50570 R14 2.06959 0.00221 0.00000 0.00666 0.00666 2.07625 R15 2.06668 0.00327 0.00000 0.01123 0.01123 2.07791 A1 2.10809 0.00017 0.00000 0.00256 0.00256 2.11065 A2 2.00111 -0.00012 0.00000 -0.00017 -0.00017 2.00094 A3 2.17396 -0.00005 0.00000 -0.00240 -0.00240 2.17156 A4 2.13523 -0.00018 0.00000 -0.00027 -0.00025 2.13498 A5 2.14206 0.00008 0.00000 -0.00154 -0.00161 2.14045 A6 2.00586 0.00011 0.00000 0.00187 0.00189 2.00775 A7 2.00185 -0.00016 0.00000 0.00019 0.00019 2.00204 A8 2.16950 0.00045 0.00000 0.00188 0.00188 2.17138 A9 2.11149 -0.00027 0.00000 -0.00202 -0.00202 2.10947 A10 2.14322 -0.00025 0.00000 -0.00431 -0.00434 2.13888 A11 2.12793 0.00045 0.00000 0.00587 0.00584 2.13378 A12 2.01177 -0.00018 0.00000 -0.00129 -0.00131 2.01046 A13 0.49937 -0.00002 0.00000 -0.00320 -0.00313 0.49623 A14 1.61506 -0.00009 0.00000 -0.00269 -0.00269 1.61236 A15 2.44956 0.00004 0.00000 0.00546 0.00540 2.45496 A16 2.00081 -0.00010 0.00000 -0.00100 -0.00103 1.99978 A17 2.14338 -0.00004 0.00000 -0.00082 -0.00077 2.14261 A18 2.13894 0.00014 0.00000 0.00185 0.00183 2.14076 A19 2.13934 0.00011 0.00000 0.00322 0.00320 2.14254 A20 2.13900 0.00031 0.00000 0.00365 0.00364 2.14264 A21 2.00479 -0.00042 0.00000 -0.00676 -0.00678 1.99801 A22 2.09986 -0.00039 0.00000 -0.00225 -0.00219 2.09767 A23 4.60855 0.00004 0.00000 -0.01878 -0.01887 4.58968 D1 -0.03169 0.00075 0.00000 0.00417 0.00422 -0.02747 D2 3.11917 0.00024 0.00000 -0.00402 -0.00407 3.11510 D3 3.11759 0.00099 0.00000 0.00466 0.00471 3.12230 D4 -0.01474 0.00048 0.00000 -0.00353 -0.00358 -0.01832 D5 -0.75887 0.00048 0.00000 -0.00108 -0.00108 -0.75996 D6 2.35460 0.00094 0.00000 0.00098 0.00098 2.35558 D7 2.37546 0.00025 0.00000 -0.00154 -0.00154 2.37392 D8 -0.79425 0.00072 0.00000 0.00052 0.00053 -0.79372 D9 -1.80691 0.00002 0.00000 0.09201 0.09202 -1.71489 D10 0.22587 -0.00010 0.00000 0.09594 0.09593 0.32179 D11 2.78481 0.00009 0.00000 0.10633 0.10634 2.89114 D12 1.99784 -0.00003 0.00000 -0.01715 -0.01710 1.98074 D13 -2.25257 -0.00015 0.00000 -0.01321 -0.01319 -2.26577 D14 0.30637 0.00004 0.00000 -0.00282 -0.00278 0.30358 D15 0.00238 0.00045 0.00000 -0.00286 -0.00286 -0.00048 D16 -3.11332 -0.00066 0.00000 -0.01583 -0.01582 -3.12915 D17 3.11418 0.00094 0.00000 -0.00064 -0.00064 3.11354 D18 -0.00152 -0.00017 0.00000 -0.01360 -0.01360 -0.01512 D19 -2.59938 -0.00003 0.00000 -0.00680 -0.00679 -2.60617 D20 0.55462 -0.00035 0.00000 -0.01825 -0.01824 0.53639 D21 -3.13680 0.00009 0.00000 0.00401 0.00399 -3.13280 D22 0.01721 -0.00023 0.00000 -0.00744 -0.00746 0.00975 D23 -0.00782 0.00024 0.00000 0.00725 0.00725 -0.00056 D24 -3.13700 -0.00008 0.00000 -0.00420 -0.00420 -3.14119 Item Value Threshold Converged? Maximum Force 0.003265 0.000015 NO RMS Force 0.000632 0.000010 NO Maximum Displacement 0.029884 0.000060 NO RMS Displacement 0.010385 0.000040 NO Predicted change in Energy=-5.236903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564294 1.101014 -0.706847 2 1 0 -1.770768 1.588623 -1.676206 3 6 0 -0.402460 0.486884 -0.482384 4 1 0 0.381404 0.415964 -1.247521 5 1 0 -0.158180 0.014433 0.478352 6 6 0 -2.640893 1.201748 0.263485 7 1 0 -3.109395 2.199713 0.331365 8 6 0 -3.079759 0.187729 1.010230 9 1 0 -2.651578 -0.821859 0.946403 10 1 0 -3.904477 0.300971 1.725279 11 6 0 2.791698 -1.333407 0.239050 12 1 0 2.133666 -0.478088 0.449592 13 1 0 2.436203 -2.292534 0.638835 14 6 0 3.918451 -1.219204 -0.450549 15 1 0 4.571883 -2.075349 -0.667783 16 1 0 4.276221 -0.259788 -0.851300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104559 0.000000 3 C 1.333191 2.123983 0.000000 4 H 2.132454 2.488120 1.097682 0.000000 5 H 2.136004 3.117793 1.098133 1.852300 0.000000 6 C 1.452845 2.160831 2.465347 3.469132 2.760390 7 H 2.161564 2.489115 3.305067 4.226147 3.675149 8 C 2.465579 3.300439 3.079825 4.138741 2.974651 9 H 2.759142 3.669377 2.968632 3.942650 2.671234 10 H 3.468683 4.216736 4.143967 5.217235 3.958746 11 C 5.078956 5.746526 3.746541 3.328620 3.252033 12 H 4.183995 4.902541 2.869091 2.598065 2.344346 13 H 5.415811 6.174253 4.127991 3.887995 3.475439 14 C 5.958993 6.461683 4.645646 3.977392 4.359317 15 H 6.909665 7.393972 5.598526 4.909465 5.296632 16 H 5.998688 6.376768 4.752228 3.972811 4.637573 6 7 8 9 10 6 C 0.000000 7 H 1.104552 0.000000 8 C 1.333592 2.123633 0.000000 9 H 2.135762 3.117333 1.098489 0.000000 10 H 2.131874 2.486036 1.097397 1.853955 0.000000 11 C 5.995053 6.878543 6.114129 5.512829 7.051157 12 H 5.064869 5.888487 5.285586 4.823231 6.220408 13 H 6.174772 7.143422 6.059329 5.304998 6.936199 14 C 7.028219 7.854362 7.286170 6.728644 8.260954 15 H 7.976889 8.847399 8.153825 7.507011 9.122626 16 H 7.157185 7.873700 7.601052 7.179280 8.595174 11 12 13 14 15 11 C 0.000000 12 H 1.099502 0.000000 13 H 1.098239 1.849205 0.000000 14 C 1.325958 2.131893 2.129755 0.000000 15 H 2.131169 3.121646 2.513075 1.098703 0.000000 16 H 2.131978 2.516052 3.120613 1.099581 1.848609 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 -1.687006 -0.985207 0.162599 2 1 0 -1.955703 -1.989021 0.537044 3 6 0 -0.413070 -0.598617 0.091664 4 1 0 0.414292 -1.240420 0.421009 5 1 0 -0.112855 0.382988 -0.298489 6 6 0 -2.817541 -0.165459 -0.238227 7 1 0 -3.585948 -0.695584 -0.828610 8 6 0 -2.969236 1.119317 0.085511 9 1 0 -2.235464 1.666351 0.692975 10 1 0 -3.844454 1.702754 -0.227339 11 6 0 3.122774 0.627734 -0.082808 12 1 0 2.209297 0.326125 -0.615251 13 1 0 3.061681 1.606986 0.410612 14 6 0 4.207553 -0.133025 -0.031197 15 1 0 5.117528 0.164895 0.507631 16 1 0 4.270781 -1.113536 -0.524836 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9821174 0.7578962 0.7070190 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 122.1750312419 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 0.000016 0.000168 Ang= -0.04 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) = 0.753193080014E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0036 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 0.000034402 -0.000217887 -0.000072339 2 1 0.000093138 0.000129814 0.000056878 3 6 -0.000058988 -0.000635546 -0.000294310 4 1 0.000341577 0.000751687 0.000255450 5 1 -0.000239462 -0.000539571 -0.000042603 6 6 -0.000846441 0.000172981 -0.000086699 7 1 0.000078652 0.000032974 0.000063630 8 6 0.000470123 -0.000122602 -0.000188821 9 1 0.000222184 0.000416045 0.000538240 10 1 -0.000073029 0.000056001 -0.000088191 11 6 -0.000041942 0.000017290 -0.000546059 12 1 0.000063439 -0.000141792 -0.000048374 13 1 0.000006050 0.000009499 0.000167638 14 6 0.000515309 0.000588772 -0.000227961 15 1 -0.000160442 0.000200405 0.000213241 16 1 -0.000404569 -0.000718070 0.000300279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846441 RMS 0.000327211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880625 RMS 0.000305931 Search for a saddle point. Step number 44 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 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 0 0 ITU= 0 0 0 0 Eigenvalues --- -1.17508 -0.00086 0.01261 0.02026 0.03063 Eigenvalues --- 0.03951 0.04308 0.05744 0.06267 0.07078 Eigenvalues --- 0.08385 0.08520 0.09257 0.09825 0.10394 Eigenvalues --- 0.10581 0.11455 0.11705 0.13814 0.15286 Eigenvalues --- 0.16386 0.21809 0.22772 0.28146 0.30917 Eigenvalues --- 0.31771 0.35090 0.36256 0.37709 0.38564 Eigenvalues --- 0.39940 0.44832 0.48855 0.57816 0.58230 Eigenvalues --- 0.59457 0.80227 0.87491 1.09676 1.34725 Eigenvalues --- 1.46299 29.82950 Eigenvectors required to have negative eigenvalues: D6 D8 D17 D3 D1 1 -0.36239 -0.35901 -0.34032 -0.28307 -0.27950 A22 D4 D2 D5 D7 1 0.26336 -0.25540 -0.25183 -0.23259 -0.22921 RFO step: Lambda0=3.132391554D-06 Lambda=-8.64031826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03639478 RMS(Int)= 0.06273148 Iteration 2 RMS(Cart)= 0.00919674 RMS(Int)= 0.02158723 Iteration 3 RMS(Cart)= 0.00404867 RMS(Int)= 0.00086293 Iteration 4 RMS(Cart)= 0.00066587 RMS(Int)= 0.00084749 Iteration 5 RMS(Cart)= 0.00001075 RMS(Int)= 0.00084749 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08731 -0.00001 0.00000 -0.00100 -0.00100 2.08631 R2 2.51937 0.00020 0.00000 0.00216 0.00216 2.52152 R3 2.74548 0.00031 0.00000 0.00412 0.00412 2.74960 R4 2.07432 0.00002 0.00000 -0.00093 -0.00093 2.07339 R5 2.07517 0.00002 0.00000 0.00077 0.00040 2.07557 R6 6.14545 0.00000 0.00000 -0.05071 -0.05052 6.09493 R7 2.08730 0.00000 0.00000 -0.00114 -0.00114 2.08616 R8 2.52012 -0.00032 0.00000 -0.00228 -0.00228 2.51784 R9 2.07584 -0.00033 0.00000 -0.00566 -0.00566 2.07019 R10 2.07378 0.00000 0.00000 0.00087 0.00087 2.07465 R11 2.07776 -0.00013 0.00000 -0.00093 -0.00112 2.07664 R12 2.07537 0.00005 0.00000 0.00102 0.00102 2.07639 R13 2.50570 -0.00018 0.00000 0.00104 0.00104 2.50673 R14 2.07625 -0.00029 0.00000 -0.00623 -0.00623 2.07001 R15 2.07791 -0.00087 0.00000 -0.01768 -0.01768 2.06023 A1 2.11065 -0.00019 0.00000 0.00035 0.00035 2.11100 A2 2.00094 -0.00014 0.00000 0.00361 0.00360 2.00455 A3 2.17156 0.00032 0.00000 -0.00399 -0.00399 2.16757 A4 2.13498 -0.00011 0.00000 0.00357 0.00361 2.13859 A5 2.14045 0.00018 0.00000 -0.00960 -0.01009 2.13036 A6 2.00775 -0.00007 0.00000 0.00606 0.00607 2.01382 A7 2.00204 -0.00008 0.00000 0.00170 0.00170 2.00374 A8 2.17138 0.00011 0.00000 -0.00915 -0.00915 2.16223 A9 2.10947 -0.00002 0.00000 0.00755 0.00755 2.11702 A10 2.13888 0.00020 0.00000 0.00494 0.00491 2.14379 A11 2.13378 -0.00018 0.00000 -0.00633 -0.00636 2.12741 A12 2.01046 -0.00001 0.00000 0.00122 0.00119 2.01165 A13 0.49623 -0.00003 0.00000 -0.00828 -0.00660 0.48964 A14 1.61236 -0.00001 0.00000 -0.00717 -0.00717 1.60519 A15 2.45496 0.00007 0.00000 0.02322 0.02229 2.47725 A16 1.99978 -0.00003 0.00000 0.00099 0.00077 2.00055 A17 2.14261 0.00003 0.00000 -0.00053 -0.00003 2.14258 A18 2.14076 0.00000 0.00000 -0.00035 -0.00072 2.14004 A19 2.14254 -0.00004 0.00000 -0.00386 -0.00389 2.13865 A20 2.14264 -0.00009 0.00000 -0.00869 -0.00871 2.13393 A21 1.99801 0.00013 0.00000 0.01254 0.01251 2.01052 A22 2.09767 -0.00028 0.00000 -0.00443 -0.00412 2.09355 A23 4.58968 -0.00009 0.00000 -0.08158 -0.08481 4.50487 D1 -0.02747 0.00064 0.00000 0.01603 0.01811 -0.00936 D2 3.11510 0.00040 0.00000 -0.01304 -0.01512 3.09998 D3 3.12230 0.00085 0.00000 0.02116 0.02324 -3.13765 D4 -0.01832 0.00062 0.00000 -0.00791 -0.00999 -0.02831 D5 -0.75996 0.00053 0.00000 -0.00819 -0.00818 -0.76814 D6 2.35558 0.00088 0.00000 -0.00340 -0.00341 2.35218 D7 2.37392 0.00033 0.00000 -0.01304 -0.01304 2.36088 D8 -0.79372 0.00068 0.00000 -0.00826 -0.00827 -0.80199 D9 -1.71489 0.00003 0.00000 0.39917 0.39971 -1.31518 D10 0.32179 -0.00009 0.00000 0.41535 0.41443 0.73622 D11 2.89114 0.00006 0.00000 0.45193 0.45201 -2.94004 D12 1.98074 0.00003 0.00000 -0.07485 -0.07277 1.90797 D13 -2.26577 -0.00010 0.00000 -0.05867 -0.05805 -2.32382 D14 0.30358 0.00005 0.00000 -0.02209 -0.02047 0.28311 D15 -0.00048 0.00037 0.00000 0.00429 0.00428 0.00380 D16 -3.12915 -0.00010 0.00000 0.02019 0.02018 -3.10896 D17 3.11354 0.00073 0.00000 0.00924 0.00925 3.12279 D18 -0.01512 0.00027 0.00000 0.02515 0.02515 0.01002 D19 -2.60617 -0.00017 0.00000 -0.04633 -0.04533 -2.65150 D20 0.53639 -0.00014 0.00000 -0.03222 -0.03122 0.50516 D21 -3.13280 -0.00010 0.00000 -0.01193 -0.01281 3.13757 D22 0.00975 -0.00006 0.00000 0.00218 0.00130 0.01105 D23 -0.00056 0.00004 0.00000 0.00300 0.00288 0.00232 D24 -3.14119 0.00008 0.00000 0.01711 0.01699 -3.12420 Item Value Threshold Converged? Maximum Force 0.000881 0.000015 NO RMS Force 0.000306 0.000010 NO Maximum Displacement 0.146359 0.000060 NO RMS Displacement 0.040736 0.000040 NO Predicted change in Energy=-2.955272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572075 1.109796 -0.712525 2 1 0 -1.791022 1.613723 -1.670127 3 6 0 -0.408402 0.487516 -0.514860 4 1 0 0.372651 0.438611 -1.283883 5 1 0 -0.156082 0.013569 0.443302 6 6 0 -2.630004 1.200784 0.282261 7 1 0 -3.085916 2.201100 0.383354 8 6 0 -3.054561 0.169748 1.011622 9 1 0 -2.632199 -0.836848 0.919512 10 1 0 -3.876613 0.268693 1.732543 11 6 0 2.773133 -1.319628 0.231538 12 1 0 2.108480 -0.459101 0.390706 13 1 0 2.418817 -2.260081 0.675748 14 6 0 3.915369 -1.230392 -0.437007 15 1 0 4.576950 -2.089876 -0.590333 16 1 0 4.269194 -0.290761 -0.861850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104029 0.000000 3 C 1.334332 2.124765 0.000000 4 H 2.135158 2.492299 1.097193 0.000000 5 H 2.131358 3.114499 1.098346 1.855637 0.000000 6 C 1.455023 2.164770 2.465699 3.471261 2.748764 7 H 2.164165 2.497708 3.303368 4.224658 3.656886 8 C 2.460516 3.297480 3.071365 4.133692 2.957796 9 H 2.752604 3.663209 2.959161 3.938384 2.661041 10 H 3.463627 4.211527 4.138502 5.213823 3.945831 11 C 5.066971 5.749121 3.734306 3.339194 3.225300 12 H 4.150306 4.873371 2.837397 2.573564 2.313963 13 H 5.404682 6.183222 4.118252 3.912785 3.442908 14 C 5.971971 6.494034 4.653199 4.006697 4.347309 15 H 6.932773 7.445379 5.612698 4.954835 5.281522 16 H 6.008684 6.403639 4.754579 3.986621 4.623755 6 7 8 9 10 6 C 0.000000 7 H 1.103951 0.000000 8 C 1.332386 2.126522 0.000000 9 H 2.134956 3.118085 1.095495 0.000000 10 H 2.127474 2.485902 1.097856 1.852514 0.000000 11 C 5.962293 6.837180 6.065376 5.470283 6.999637 12 H 5.021972 5.835963 5.238127 4.785014 6.176694 13 H 6.133760 7.091524 5.997895 5.253358 6.866146 14 C 7.019250 7.840033 7.255263 6.698184 8.226129 15 H 7.970574 8.836292 8.118628 7.471381 9.078620 16 H 7.150709 7.864957 7.573596 7.148475 8.567266 11 12 13 14 15 11 C 0.000000 12 H 1.098911 0.000000 13 H 1.098779 1.849619 0.000000 14 C 1.326506 2.131865 2.130294 0.000000 15 H 2.126619 3.116923 2.507882 1.095405 0.000000 16 H 2.119496 2.503183 3.109072 1.090225 1.845332 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 -1.698314 -0.991689 0.159522 2 1 0 -1.986208 -1.995942 0.516557 3 6 0 -0.417283 -0.621355 0.112071 4 1 0 0.399919 -1.281691 0.428247 5 1 0 -0.107637 0.358503 -0.275696 6 6 0 -2.809223 -0.148140 -0.254483 7 1 0 -3.570090 -0.654969 -0.873283 8 6 0 -2.938818 1.132128 0.091017 9 1 0 -2.208318 1.654974 0.718003 10 1 0 -3.806739 1.730576 -0.215348 11 6 0 3.101801 0.612856 -0.082384 12 1 0 2.184279 0.273075 -0.582691 13 1 0 3.033346 1.611680 0.370362 14 6 0 4.206507 -0.119882 -0.034035 15 1 0 5.120302 0.224028 0.462570 16 1 0 4.273127 -1.103743 -0.498974 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8728319 0.7630011 0.7109322 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 122.2856366807 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001060 0.000056 0.000796 Ang= -0.15 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) = 0.754270492946E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0036 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 0.000966500 -0.000068129 0.000807330 2 1 -0.000258600 0.000049931 -0.000012774 3 6 -0.001130368 0.002216948 0.000989116 4 1 -0.000097438 -0.000189936 -0.000080973 5 1 0.000111907 -0.001476795 -0.000569744 6 6 0.001973260 0.000225715 -0.002701466 7 1 -0.000294430 -0.000123895 -0.000121663 8 6 -0.002857551 0.000867901 0.000880366 9 1 0.001085103 -0.001252089 0.000294728 10 1 0.000452702 -0.000182598 0.000641894 11 6 0.000417239 -0.000868954 0.000650829 12 1 -0.000385927 0.000025736 -0.000317356 13 1 -0.000238201 0.000241395 -0.000414215 14 6 -0.003443478 -0.002430354 0.003756684 15 1 0.001376179 -0.001369476 -0.000756896 16 1 0.002323102 0.004334600 -0.003045859 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334600 RMS 0.001496582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005676727 RMS 0.000985603 Search for a saddle point. Step number 45 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 44 45 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 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -1.16670 0.00009 0.01237 0.01869 0.02991 Eigenvalues --- 0.03902 0.04460 0.05164 0.05866 0.06561 Eigenvalues --- 0.08246 0.08494 0.09067 0.09856 0.10221 Eigenvalues --- 0.10566 0.11465 0.11688 0.13644 0.15219 Eigenvalues --- 0.15756 0.21988 0.22778 0.28583 0.30902 Eigenvalues --- 0.32325 0.35124 0.36219 0.37683 0.38636 Eigenvalues --- 0.39896 0.47643 0.51400 0.57686 0.58608 Eigenvalues --- 0.59820 0.80358 0.86720 1.09510 1.33480 Eigenvalues --- 1.45706 30.19094 Eigenvectors required to have negative eigenvalues: D6 D8 D17 A22 D4 1 0.35950 0.35586 0.34798 -0.28824 0.27640 D2 D3 D1 D5 D7 1 0.27258 0.26996 0.26614 0.22981 0.22616 RFO step: Lambda0=1.437598427D-06 Lambda=-2.40775793D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748675 RMS(Int)= 0.00054631 Iteration 2 RMS(Cart)= 0.00057529 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08631 0.00009 0.00000 0.00050 0.00050 2.08681 R2 2.52152 -0.00112 0.00000 -0.00195 -0.00195 2.51957 R3 2.74960 -0.00098 0.00000 -0.00382 -0.00382 2.74578 R4 2.07339 0.00000 0.00000 0.00036 0.00036 2.07375 R5 2.07557 0.00001 0.00000 0.00040 0.00039 2.07597 R6 6.09493 0.00011 0.00000 0.00862 0.00863 6.10356 R7 2.08616 0.00000 0.00000 0.00081 0.00081 2.08697 R8 2.51784 0.00185 0.00000 0.00263 0.00263 2.52047 R9 2.07019 0.00154 0.00000 0.00665 0.00665 2.07684 R10 2.07465 0.00007 0.00000 -0.00102 -0.00102 2.07363 R11 2.07664 0.00019 0.00000 0.00091 0.00091 2.07755 R12 2.07639 -0.00030 0.00000 -0.00065 -0.00065 2.07574 R13 2.50673 0.00028 0.00000 -0.00104 -0.00104 2.50569 R14 2.07001 0.00201 0.00000 0.00566 0.00566 2.07567 R15 2.06023 0.00568 0.00000 0.01915 0.01915 2.07937 A1 2.11100 -0.00012 0.00000 0.00283 0.00283 2.11383 A2 2.00455 -0.00064 0.00000 -0.00126 -0.00126 2.00329 A3 2.16757 0.00076 0.00000 -0.00155 -0.00155 2.16602 A4 2.13859 -0.00061 0.00000 -0.00050 -0.00050 2.13810 A5 2.13036 0.00122 0.00000 0.00191 0.00189 2.13225 A6 2.01382 -0.00060 0.00000 -0.00124 -0.00124 2.01259 A7 2.00374 -0.00067 0.00000 -0.00048 -0.00048 2.00326 A8 2.16223 0.00162 0.00000 0.00636 0.00636 2.16859 A9 2.11702 -0.00095 0.00000 -0.00588 -0.00588 2.11113 A10 2.14379 -0.00033 0.00000 -0.00666 -0.00669 2.13710 A11 2.12741 0.00056 0.00000 0.00727 0.00723 2.13464 A12 2.01165 -0.00020 0.00000 -0.00022 -0.00026 2.01139 A13 0.48964 -0.00005 0.00000 -0.00118 -0.00114 0.48850 A14 1.60519 -0.00011 0.00000 -0.00038 -0.00038 1.60481 A15 2.47725 -0.00012 0.00000 -0.00327 -0.00329 2.47396 A16 2.00055 -0.00014 0.00000 -0.00219 -0.00220 1.99835 A17 2.14258 0.00001 0.00000 0.00034 0.00034 2.14292 A18 2.14004 0.00013 0.00000 0.00188 0.00187 2.14192 A19 2.13865 0.00000 0.00000 0.00497 0.00493 2.14358 A20 2.13393 0.00097 0.00000 0.00811 0.00807 2.14200 A21 2.01052 -0.00097 0.00000 -0.01288 -0.01292 1.99760 A22 2.09355 -0.00014 0.00000 -0.00222 -0.00220 2.09135 A23 4.50487 -0.00073 0.00000 0.01037 0.01027 4.51514 D1 -0.00936 0.00019 0.00000 -0.00396 -0.00390 -0.01326 D2 3.09998 0.00094 0.00000 0.00305 0.00299 3.10297 D3 -3.13765 0.00008 0.00000 -0.00659 -0.00653 3.13901 D4 -0.02831 0.00083 0.00000 0.00042 0.00036 -0.02795 D5 -0.76814 0.00038 0.00000 0.00189 0.00189 -0.76625 D6 2.35218 0.00069 0.00000 0.00167 0.00168 2.35385 D7 2.36088 0.00049 0.00000 0.00440 0.00440 2.36528 D8 -0.80199 0.00080 0.00000 0.00419 0.00419 -0.79780 D9 -1.31518 0.00012 0.00000 -0.04257 -0.04256 -1.35774 D10 0.73622 -0.00010 0.00000 -0.04549 -0.04552 0.69069 D11 -2.94004 -0.00008 0.00000 -0.05014 -0.05013 -2.99017 D12 1.90797 0.00038 0.00000 0.01312 0.01318 1.92115 D13 -2.32382 0.00015 0.00000 0.01020 0.01021 -2.31361 D14 0.28311 0.00018 0.00000 0.00555 0.00560 0.28871 D15 0.00380 0.00042 0.00000 -0.00387 -0.00387 -0.00007 D16 -3.10896 -0.00080 0.00000 -0.02115 -0.02115 -3.13012 D17 3.12279 0.00075 0.00000 -0.00402 -0.00402 3.11877 D18 0.01002 -0.00046 0.00000 -0.02130 -0.02130 -0.01128 D19 -2.65150 0.00030 0.00000 0.01034 0.01037 -2.64113 D20 0.50516 -0.00021 0.00000 -0.00628 -0.00624 0.49892 D21 3.13757 0.00027 0.00000 0.00876 0.00874 -3.13688 D22 0.01105 -0.00025 0.00000 -0.00785 -0.00788 0.00318 D23 0.00232 -0.00007 0.00000 0.00384 0.00383 0.00615 D24 -3.12420 -0.00058 0.00000 -0.01277 -0.01278 -3.13699 Item Value Threshold Converged? Maximum Force 0.005677 0.000015 NO RMS Force 0.000986 0.000010 NO Maximum Displacement 0.025655 0.000060 NO RMS Displacement 0.008032 0.000040 NO Predicted change in Energy=-1.207079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569310 1.109921 -0.713045 2 1 0 -1.786441 1.612898 -1.671862 3 6 0 -0.407722 0.488076 -0.508806 4 1 0 0.375291 0.434461 -1.275790 5 1 0 -0.159305 0.012974 0.450043 6 6 0 -2.630357 1.199412 0.275581 7 1 0 -3.090080 2.198920 0.371980 8 6 0 -3.060657 0.172548 1.009987 9 1 0 -2.635306 -0.836714 0.918891 10 1 0 -3.872627 0.273952 1.741098 11 6 0 2.773624 -1.322622 0.235219 12 1 0 2.107864 -0.463586 0.400989 13 1 0 2.417138 -2.265865 0.670839 14 6 0 3.914280 -1.228177 -0.434214 15 1 0 4.577805 -2.086909 -0.603909 16 1 0 4.273524 -0.282436 -0.867000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104292 0.000000 3 C 1.333301 2.125745 0.000000 4 H 2.134104 2.493726 1.097382 0.000000 5 H 2.131708 3.116056 1.098555 1.855247 0.000000 6 C 1.453002 2.162337 2.461985 3.467827 2.746666 7 H 2.162392 2.494030 3.301184 4.223417 3.657034 8 C 2.464067 3.300082 3.073167 4.135107 2.959197 9 H 2.754806 3.665129 2.958973 3.936522 2.659393 10 H 3.467987 4.218204 4.136845 5.212694 3.940012 11 C 5.067302 5.748777 3.735393 3.335040 3.229867 12 H 4.151940 4.875870 2.839289 2.572914 2.317234 13 H 5.403965 6.180868 4.117716 3.905159 3.446725 14 C 5.967764 6.488583 4.650891 3.999633 4.349306 15 H 6.929549 7.438597 5.612046 4.946702 5.287772 16 H 6.008416 6.400255 4.757736 3.984630 4.633772 6 7 8 9 10 6 C 0.000000 7 H 1.104380 0.000000 8 C 1.333775 2.124641 0.000000 9 H 2.135341 3.117853 1.099014 0.000000 10 H 2.132475 2.488447 1.097316 1.854876 0.000000 11 C 5.963665 6.841271 6.072449 5.473576 6.999241 12 H 5.023150 5.840240 5.243010 4.785928 6.173016 13 H 6.135273 7.095989 6.005590 5.256538 6.867115 14 C 7.016358 7.839388 7.259304 6.699344 8.223400 15 H 7.970634 8.838390 8.127478 7.477357 9.081988 16 H 7.152967 7.868599 7.584214 7.157413 8.571553 11 12 13 14 15 11 C 0.000000 12 H 1.099390 0.000000 13 H 1.098433 1.848426 0.000000 14 C 1.325955 2.131971 2.130581 0.000000 15 H 2.131510 3.121795 2.515052 1.098399 0.000000 16 H 2.132270 2.516087 3.121716 1.100357 1.848764 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 -1.695541 -0.992354 0.159281 2 1 0 -1.981680 -1.996848 0.517856 3 6 0 -0.417067 -0.617433 0.107989 4 1 0 0.403057 -1.273448 0.426249 5 1 0 -0.110414 0.363951 -0.278886 6 6 0 -2.808037 -0.151944 -0.249713 7 1 0 -3.571717 -0.661396 -0.863640 8 6 0 -2.944659 1.130513 0.090277 9 1 0 -2.210691 1.655670 0.717441 10 1 0 -3.804469 1.733292 -0.228294 11 6 0 3.103540 0.616434 -0.081921 12 1 0 2.185016 0.282537 -0.585394 13 1 0 3.034712 1.611403 0.378353 14 6 0 4.204967 -0.120333 -0.035128 15 1 0 5.121615 0.210811 0.471411 16 1 0 4.275351 -1.115270 -0.499812 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8763797 0.7627802 0.7106949 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 122.2606216753 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 -0.000001 -0.000154 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) = 0.753256929047E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 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 0.000074019 -0.000180775 -0.000202768 2 1 0.000056870 0.000001245 0.000011676 3 6 0.000411367 0.001059964 0.000666448 4 1 0.000021038 0.000043847 0.000056763 5 1 0.000025162 -0.001262906 -0.000597590 6 6 -0.001070312 -0.000112809 0.000057475 7 1 -0.000057692 -0.000021574 -0.000079094 8 6 0.000600987 -0.000149643 -0.000269957 9 1 -0.000054871 0.000633566 0.000568710 10 1 -0.000048035 0.000053618 -0.000082815 11 6 0.000385464 -0.000022550 0.000237052 12 1 -0.000064983 -0.000058857 -0.000290629 13 1 0.000013023 0.000004322 -0.000180803 14 6 0.000364117 0.001081120 -0.000644817 15 1 -0.000098773 0.000055754 0.000223120 16 1 -0.000557381 -0.001124321 0.000527229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262906 RMS 0.000458909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355678 RMS 0.000433109 Search for a saddle point. Step number 46 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 45 46 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 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -1.14095 -0.00359 0.01182 0.01849 0.02804 Eigenvalues --- 0.03902 0.04478 0.04967 0.05892 0.06553 Eigenvalues --- 0.08184 0.08512 0.08987 0.09875 0.10235 Eigenvalues --- 0.10578 0.11461 0.11685 0.13645 0.15290 Eigenvalues --- 0.15531 0.21985 0.22831 0.28616 0.31272 Eigenvalues --- 0.32759 0.35124 0.36224 0.37666 0.38623 Eigenvalues --- 0.39893 0.47692 0.50250 0.57699 0.58432 Eigenvalues --- 0.59711 0.80397 0.86880 1.09550 1.33742 Eigenvalues --- 1.45928 30.30328 Eigenvectors required to have negative eigenvalues: D8 D6 D17 A22 D1 1 -0.36263 -0.36149 -0.34867 0.28546 -0.27521 D3 D2 D4 D7 D5 1 -0.27399 -0.26800 -0.26678 -0.23095 -0.22981 RFO step: Lambda0=2.623486072D-06 Lambda=-3.59495560D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02670486 RMS(Int)= 0.05491526 Iteration 2 RMS(Cart)= 0.01388271 RMS(Int)= 0.01069686 Iteration 3 RMS(Cart)= 0.00419821 RMS(Int)= 0.00088603 Iteration 4 RMS(Cart)= 0.00032414 RMS(Int)= 0.00088456 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00088456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08681 -0.00002 0.00000 -0.00012 -0.00012 2.08669 R2 2.51957 0.00054 0.00000 0.00315 0.00315 2.52272 R3 2.74578 0.00062 0.00000 0.00481 0.00481 2.75059 R4 2.07375 -0.00003 0.00000 -0.00024 -0.00024 2.07352 R5 2.07597 -0.00009 0.00000 -0.00104 -0.00097 2.07500 R6 6.10356 0.00009 0.00000 0.05321 0.05335 6.15691 R7 2.08697 0.00000 0.00000 -0.00042 -0.00042 2.08655 R8 2.52047 -0.00046 0.00000 -0.00370 -0.00370 2.51677 R9 2.07684 -0.00065 0.00000 -0.01114 -0.01114 2.06569 R10 2.07363 -0.00001 0.00000 0.00092 0.00092 2.07454 R11 2.07755 -0.00006 0.00000 -0.00035 -0.00081 2.07673 R12 2.07574 -0.00008 0.00000 0.00000 0.00000 2.07574 R13 2.50569 -0.00030 0.00000 0.00062 0.00062 2.50632 R14 2.07567 -0.00014 0.00000 -0.00561 -0.00561 2.07007 R15 2.07937 -0.00136 0.00000 -0.02920 -0.02920 2.05017 A1 2.11383 -0.00061 0.00000 -0.00806 -0.00807 2.10576 A2 2.00329 -0.00053 0.00000 -0.00047 -0.00047 2.00281 A3 2.16602 0.00114 0.00000 0.00857 0.00857 2.17459 A4 2.13810 -0.00047 0.00000 -0.00155 -0.00071 2.13738 A5 2.13225 0.00100 0.00000 0.00961 0.00723 2.13948 A6 2.01259 -0.00052 0.00000 -0.00712 -0.00639 2.00620 A7 2.00326 -0.00031 0.00000 -0.00028 -0.00029 2.00298 A8 2.16859 0.00058 0.00000 -0.00384 -0.00385 2.16474 A9 2.11113 -0.00026 0.00000 0.00400 0.00399 2.11513 A10 2.13710 0.00037 0.00000 0.00913 0.00912 2.14622 A11 2.13464 -0.00026 0.00000 -0.00664 -0.00664 2.12800 A12 2.01139 -0.00010 0.00000 -0.00252 -0.00252 2.00887 A13 0.48850 0.00000 0.00000 0.00820 0.00949 0.49799 A14 1.60481 0.00006 0.00000 0.01039 0.01059 1.61540 A15 2.47396 -0.00004 0.00000 -0.02298 -0.02429 2.44968 A16 1.99835 0.00003 0.00000 0.00210 0.00154 1.99989 A17 2.14292 0.00002 0.00000 0.00176 0.00276 2.14568 A18 2.14192 -0.00005 0.00000 -0.00385 -0.00439 2.13752 A19 2.14358 -0.00012 0.00000 -0.00504 -0.00504 2.13854 A20 2.14200 -0.00005 0.00000 -0.00613 -0.00614 2.13586 A21 1.99760 0.00017 0.00000 0.01118 0.01117 2.00877 A22 2.09135 -0.00014 0.00000 0.00212 0.00452 2.09587 A23 4.51514 -0.00057 0.00000 0.09174 0.08853 4.60367 D1 -0.01326 0.00029 0.00000 -0.02563 -0.02386 -0.03712 D2 3.10297 0.00083 0.00000 0.02157 0.01979 3.12276 D3 3.13901 0.00032 0.00000 -0.02966 -0.02787 3.11113 D4 -0.02795 0.00086 0.00000 0.01755 0.01577 -0.01218 D5 -0.76625 0.00050 0.00000 0.01251 0.01250 -0.75375 D6 2.35385 0.00073 0.00000 0.00620 0.00620 2.36005 D7 2.36528 0.00048 0.00000 0.01625 0.01625 2.38153 D8 -0.79780 0.00070 0.00000 0.00995 0.00995 -0.78785 D9 -1.35774 0.00008 0.00000 -0.39131 -0.39089 -1.74863 D10 0.69069 -0.00009 0.00000 -0.40954 -0.41034 0.28036 D11 -2.99017 -0.00003 0.00000 -0.45496 -0.45479 2.83823 D12 1.92115 0.00027 0.00000 0.08417 0.08587 2.00702 D13 -2.31361 0.00010 0.00000 0.06594 0.06642 -2.24718 D14 0.28871 0.00016 0.00000 0.02052 0.02198 0.31069 D15 -0.00007 0.00032 0.00000 -0.01529 -0.01528 -0.01536 D16 -3.13012 -0.00005 0.00000 -0.01202 -0.01202 3.14105 D17 3.11877 0.00056 0.00000 -0.02202 -0.02203 3.09674 D18 -0.01128 0.00019 0.00000 -0.01876 -0.01876 -0.03004 D19 -2.64113 -0.00002 0.00000 0.04527 0.04594 -2.59519 D20 0.49892 0.00004 0.00000 0.05222 0.05289 0.55181 D21 -3.13688 -0.00009 0.00000 0.00435 0.00382 -3.13305 D22 0.00318 -0.00003 0.00000 0.01130 0.01077 0.01395 D23 0.00615 -0.00016 0.00000 -0.01276 -0.01290 -0.00675 D24 -3.13699 -0.00010 0.00000 -0.00581 -0.00595 3.14025 Item Value Threshold Converged? Maximum Force 0.001356 0.000015 NO RMS Force 0.000433 0.000010 NO Maximum Displacement 0.146048 0.000060 NO RMS Displacement 0.042511 0.000040 NO Predicted change in Energy=-1.099434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562344 1.101344 -0.704333 2 1 0 -1.761760 1.586203 -1.676171 3 6 0 -0.399771 0.485954 -0.476609 4 1 0 0.383169 0.404550 -1.241039 5 1 0 -0.161332 0.008826 0.483178 6 6 0 -2.645805 1.204896 0.262112 7 1 0 -3.118726 2.200863 0.321748 8 6 0 -3.079114 0.189911 1.007623 9 1 0 -2.659775 -0.817476 0.942535 10 1 0 -3.899831 0.307096 1.727246 11 6 0 2.797711 -1.333032 0.240936 12 1 0 2.138727 -0.482040 0.462890 13 1 0 2.446393 -2.297345 0.632382 14 6 0 3.919083 -1.213875 -0.457177 15 1 0 4.567089 -2.068203 -0.681194 16 1 0 4.264007 -0.260821 -0.844126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104230 0.000000 3 C 1.334968 2.122383 0.000000 4 H 2.135087 2.487239 1.097257 0.000000 5 H 2.136964 3.116452 1.098042 1.850946 0.000000 6 C 1.455549 2.164225 2.471285 3.474866 2.766235 7 H 2.164280 2.492157 3.312250 4.234656 3.684734 8 C 2.462132 3.299668 3.077249 4.133999 2.970065 9 H 2.756519 3.666296 2.969936 3.939651 2.671330 10 H 3.465147 4.217903 4.139974 5.211938 3.951335 11 C 5.082303 5.743344 3.747996 3.323471 3.258098 12 H 4.191354 4.905814 2.874656 2.602192 2.351942 13 H 5.422902 6.174132 4.132465 3.881602 3.484381 14 C 5.955450 6.449679 4.641369 3.966918 4.362230 15 H 6.900472 7.375567 5.588853 4.892149 5.294126 16 H 5.985098 6.357173 4.737464 3.957419 4.627965 6 7 8 9 10 6 C 0.000000 7 H 1.104157 0.000000 8 C 1.331818 2.125070 0.000000 9 H 2.133813 3.115507 1.093119 0.000000 10 H 2.127262 2.484331 1.097800 1.848830 0.000000 11 C 6.006113 6.891965 6.119169 5.526500 7.053808 12 H 5.077185 5.904126 5.289056 4.834066 6.219768 13 H 6.191386 7.162466 6.071117 5.325332 6.946682 14 C 7.033178 7.861166 7.286358 6.737782 8.259569 15 H 7.976769 8.848874 8.149576 7.511882 9.117640 16 H 7.149656 7.869174 7.586405 7.172222 8.578037 11 12 13 14 15 11 C 0.000000 12 H 1.098959 0.000000 13 H 1.098433 1.848977 0.000000 14 C 1.326286 2.133489 2.128347 0.000000 15 H 2.126381 3.117978 2.505063 1.095432 0.000000 16 H 2.115896 2.504804 3.103422 1.084903 1.839847 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 -1.685570 -0.983430 0.161195 2 1 0 -1.946219 -1.988449 0.537122 3 6 0 -0.410921 -0.593373 0.088649 4 1 0 0.419072 -1.227417 0.424914 5 1 0 -0.114920 0.391585 -0.295977 6 6 0 -2.823395 -0.167639 -0.236881 7 1 0 -3.594515 -0.702071 -0.819047 8 6 0 -2.969763 1.115950 0.086716 9 1 0 -2.245041 1.662190 0.696068 10 1 0 -3.843044 1.699323 -0.233008 11 6 0 3.127629 0.629689 -0.085313 12 1 0 2.213716 0.339252 -0.622082 13 1 0 3.072619 1.605505 0.415998 14 6 0 4.206679 -0.139475 -0.029888 15 1 0 5.111486 0.153335 0.513765 16 1 0 4.258891 -1.103594 -0.524623 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0166477 0.7571985 0.7066236 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 122.1941700104 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000718 -0.000109 -0.000634 Ang= 0.11 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) = 0.755296878831E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0036 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 0.001008596 -0.000725540 0.000794479 2 1 -0.000219124 0.000372851 0.000058151 3 6 -0.003312281 -0.000664404 -0.000194826 4 1 0.000478578 0.001348475 0.000110691 5 1 -0.000114751 -0.000173082 0.000200334 6 6 0.003036889 0.000984567 -0.003569301 7 1 0.000299002 0.000076267 0.000414554 8 6 -0.002804838 0.001671834 0.002049781 9 1 0.002121195 -0.002628809 0.000375842 10 1 -0.000456986 -0.000222979 -0.000095352 11 6 -0.000752093 -0.001323588 -0.000467561 12 1 0.000063687 0.000166967 0.000021697 13 1 -0.000097969 0.000132683 0.000411483 14 6 -0.004316929 -0.005395637 0.004282350 15 1 0.001467295 -0.001572864 -0.000563449 16 1 0.003599729 0.007953258 -0.003828874 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953258 RMS 0.002191413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009496792 RMS 0.001489618 Search for a saddle point. Step number 47 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 43 44 46 47 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 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -1.11100 0.00013 0.01110 0.01167 0.02813 Eigenvalues --- 0.03866 0.04478 0.05597 0.05916 0.06606 Eigenvalues --- 0.08149 0.08513 0.09054 0.09879 0.10189 Eigenvalues --- 0.10564 0.11443 0.11664 0.13762 0.14861 Eigenvalues --- 0.15541 0.21581 0.23067 0.27837 0.30651 Eigenvalues --- 0.32881 0.35059 0.36215 0.37735 0.38560 Eigenvalues --- 0.39883 0.43867 0.48443 0.57818 0.58080 Eigenvalues --- 0.59475 0.80384 0.87347 1.09670 1.34376 Eigenvalues --- 1.46184 29.58551 Eigenvectors required to have negative eigenvalues: D8 D6 D17 D1 D3 1 -0.37194 -0.36722 -0.34155 -0.29522 -0.29022 A22 D2 D4 D7 D5 1 0.25087 -0.24979 -0.24479 -0.23889 -0.23417 RFO step: Lambda0=2.629046112D-06 Lambda=-4.24762455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01064856 RMS(Int)= 0.00118369 Iteration 2 RMS(Cart)= 0.00015770 RMS(Int)= 0.00002388 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08669 0.00015 0.00000 0.00061 0.00061 2.08730 R2 2.52272 -0.00282 0.00000 -0.00331 -0.00331 2.51941 R3 2.75059 -0.00219 0.00000 -0.00481 -0.00481 2.74578 R4 2.07352 0.00016 0.00000 0.00082 0.00082 2.07434 R5 2.07500 0.00012 0.00000 -0.00005 -0.00004 2.07495 R6 6.15691 -0.00003 0.00000 -0.01279 -0.01279 6.14412 R7 2.08655 -0.00004 0.00000 0.00070 0.00070 2.08725 R8 2.51677 0.00257 0.00000 0.00307 0.00307 2.51984 R9 2.06569 0.00321 0.00000 0.00986 0.00986 2.07556 R10 2.07454 0.00026 0.00000 -0.00065 -0.00065 2.07389 R11 2.07673 0.00016 0.00000 0.00086 0.00085 2.07758 R12 2.07574 0.00006 0.00000 -0.00031 -0.00031 2.07543 R13 2.50632 0.00078 0.00000 -0.00049 -0.00049 2.50582 R14 2.07007 0.00221 0.00000 0.00585 0.00585 2.07592 R15 2.05017 0.00950 0.00000 0.02644 0.02644 2.07661 A1 2.10576 0.00062 0.00000 0.00468 0.00468 2.11044 A2 2.00281 -0.00005 0.00000 -0.00193 -0.00193 2.00088 A3 2.17459 -0.00057 0.00000 -0.00276 -0.00276 2.17183 A4 2.13738 -0.00053 0.00000 -0.00264 -0.00265 2.13473 A5 2.13948 0.00039 0.00000 0.00139 0.00131 2.14079 A6 2.00620 0.00015 0.00000 0.00149 0.00147 2.00767 A7 2.00298 -0.00049 0.00000 -0.00099 -0.00099 2.00198 A8 2.16474 0.00111 0.00000 0.00626 0.00626 2.17100 A9 2.11513 -0.00061 0.00000 -0.00524 -0.00524 2.10989 A10 2.14622 -0.00047 0.00000 -0.00664 -0.00664 2.13958 A11 2.12800 0.00040 0.00000 0.00502 0.00502 2.13302 A12 2.00887 0.00008 0.00000 0.00161 0.00161 2.01048 A13 0.49799 0.00007 0.00000 -0.00156 -0.00150 0.49649 A14 1.61540 -0.00011 0.00000 -0.00253 -0.00253 1.61287 A15 2.44968 -0.00005 0.00000 0.00452 0.00446 2.45413 A16 1.99989 -0.00006 0.00000 0.00020 0.00017 2.00007 A17 2.14568 -0.00021 0.00000 -0.00331 -0.00326 2.14242 A18 2.13752 0.00028 0.00000 0.00317 0.00314 2.14067 A19 2.13854 -0.00022 0.00000 0.00328 0.00328 2.14182 A20 2.13586 0.00094 0.00000 0.00599 0.00599 2.14185 A21 2.00877 -0.00073 0.00000 -0.00927 -0.00927 1.99951 A22 2.09587 -0.00043 0.00000 0.00305 0.00309 2.09896 A23 4.60367 0.00013 0.00000 -0.01539 -0.01547 4.58820 D1 -0.03712 0.00094 0.00000 0.00961 0.00965 -0.02747 D2 3.12276 0.00004 0.00000 -0.00719 -0.00724 3.11552 D3 3.11113 0.00128 0.00000 0.01156 0.01160 3.12273 D4 -0.01218 0.00039 0.00000 -0.00525 -0.00529 -0.01746 D5 -0.75375 0.00057 0.00000 -0.00696 -0.00696 -0.76071 D6 2.36005 0.00095 0.00000 -0.00589 -0.00589 2.35416 D7 2.38153 0.00025 0.00000 -0.00878 -0.00878 2.37276 D8 -0.78785 0.00063 0.00000 -0.00771 -0.00771 -0.79556 D9 -1.74863 -0.00002 0.00000 0.03654 0.03654 -1.71209 D10 0.28036 -0.00013 0.00000 0.04342 0.04341 0.32377 D11 2.83823 0.00017 0.00000 0.05476 0.05476 2.89299 D12 2.00702 -0.00010 0.00000 -0.02780 -0.02777 1.97924 D13 -2.24718 -0.00021 0.00000 -0.02092 -0.02091 -2.26809 D14 0.31069 0.00009 0.00000 -0.00959 -0.00956 0.30113 D15 -0.01536 0.00073 0.00000 0.01631 0.01631 0.00096 D16 3.14105 0.00017 0.00000 0.01748 0.01748 -3.12466 D17 3.09674 0.00113 0.00000 0.01752 0.01752 3.11426 D18 -0.03004 0.00057 0.00000 0.01869 0.01869 -0.01136 D19 -2.59519 -0.00016 0.00000 -0.01118 -0.01117 -2.60636 D20 0.55181 -0.00024 0.00000 -0.01339 -0.01338 0.53843 D21 -3.13305 -0.00006 0.00000 -0.00082 -0.00082 -3.13388 D22 0.01395 -0.00014 0.00000 -0.00303 -0.00303 0.01092 D23 -0.00675 0.00021 0.00000 0.00479 0.00479 -0.00196 D24 3.14025 0.00013 0.00000 0.00258 0.00258 -3.14036 Item Value Threshold Converged? Maximum Force 0.009497 0.000015 NO RMS Force 0.001490 0.000010 NO Maximum Displacement 0.026608 0.000060 NO RMS Displacement 0.010678 0.000040 NO Predicted change in Energy=-2.134777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564226 1.101483 -0.706196 2 1 0 -1.771132 1.589347 -1.675326 3 6 0 -0.401946 0.487877 -0.482456 4 1 0 0.381510 0.417867 -1.248108 5 1 0 -0.156888 0.014740 0.477614 6 6 0 -2.640639 1.201850 0.264620 7 1 0 -3.108678 2.199941 0.333409 8 6 0 -3.079805 0.187023 1.009821 9 1 0 -2.651889 -0.822498 0.945761 10 1 0 -3.907069 0.299399 1.722155 11 6 0 2.792296 -1.333172 0.239725 12 1 0 2.134576 -0.477563 0.449571 13 1 0 2.437494 -2.291790 0.641421 14 6 0 3.918097 -1.219951 -0.451719 15 1 0 4.571300 -2.076512 -0.667114 16 1 0 4.274722 -0.261190 -0.853178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104551 0.000000 3 C 1.333216 2.123875 0.000000 4 H 2.132343 2.487719 1.097692 0.000000 5 H 2.136122 3.117742 1.098019 1.852161 0.000000 6 C 1.453005 2.160922 2.465690 3.469346 2.761090 7 H 2.161648 2.489351 3.305026 4.225920 3.675454 8 C 2.465346 3.299871 3.080313 4.139110 2.975965 9 H 2.759289 3.669173 2.969702 3.943739 2.673043 10 H 3.468305 4.215337 4.145083 5.218084 3.961536 11 C 5.079527 5.747470 3.747125 3.330417 3.251330 12 H 4.184533 4.903249 2.869615 2.599452 2.343919 13 H 5.417023 6.176008 4.129415 3.890968 3.475304 14 C 5.958999 6.461942 4.645470 3.977955 4.358168 15 H 6.909838 7.394691 5.598515 4.910583 5.295234 16 H 5.997649 6.375952 4.750764 3.971673 4.635333 6 7 8 9 10 6 C 0.000000 7 H 1.104526 0.000000 8 C 1.333441 2.123724 0.000000 9 H 2.135899 3.117493 1.098339 0.000000 10 H 2.131354 2.485579 1.097458 1.853892 0.000000 11 C 5.995310 6.878456 6.114378 5.513477 7.052970 12 H 5.065305 5.888483 5.286333 4.824462 6.222910 13 H 6.175350 7.143567 6.059771 5.305965 6.937992 14 C 7.028178 7.854149 7.286035 6.728717 8.262407 15 H 7.976707 8.847099 8.153227 7.506556 9.123393 16 H 7.156268 7.872722 7.600048 7.178383 8.595830 11 12 13 14 15 11 C 0.000000 12 H 1.099409 0.000000 13 H 1.098268 1.849321 0.000000 14 C 1.326024 2.131763 2.129783 0.000000 15 H 2.130672 3.121098 2.512316 1.098529 0.000000 16 H 2.131001 2.514796 3.119706 1.098896 1.848776 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 -1.687202 -0.985029 0.162506 2 1 0 -1.956360 -1.988609 0.537225 3 6 0 -0.412966 -0.599390 0.091301 4 1 0 0.413800 -1.241939 0.420722 5 1 0 -0.111788 0.381878 -0.298634 6 6 0 -2.817530 -0.164918 -0.238742 7 1 0 -3.585649 -0.694811 -0.829660 8 6 0 -2.969122 1.119436 0.086095 9 1 0 -2.235571 1.666588 0.693447 10 1 0 -3.846265 1.701670 -0.223806 11 6 0 3.123100 0.627992 -0.083979 12 1 0 2.209852 0.325369 -0.616047 13 1 0 3.062346 1.608437 0.407171 14 6 0 4.207473 -0.133291 -0.029914 15 1 0 5.117241 0.166561 0.507838 16 1 0 4.269880 -1.113940 -0.521855 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9795222 0.7578677 0.7069791 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 122.1741192623 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 0.000057 0.000001 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) = 0.753193849469E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0036 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 0.000092011 -0.000147029 0.000074473 2 1 0.000072033 0.000133537 0.000057841 3 6 -0.000137410 -0.000612040 -0.000380678 4 1 0.000344893 0.000741403 0.000253486 5 1 -0.000235780 -0.000541952 0.000030735 6 6 -0.000614443 0.000209011 -0.000354958 7 1 0.000054359 0.000024129 0.000055881 8 6 0.000126793 -0.000165072 -0.000155958 9 1 0.000287435 0.000357290 0.000528086 10 1 0.000032132 0.000044515 0.000032184 11 6 -0.000034377 -0.000065240 -0.000594376 12 1 0.000009256 -0.000111302 -0.000027296 13 1 -0.000000745 0.000038513 0.000168113 14 6 0.000264085 0.000324355 0.000178635 15 1 -0.000064520 0.000151154 0.000090863 16 1 -0.000195721 -0.000381272 0.000042968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741403 RMS 0.000274908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887975 RMS 0.000279049 Search for a saddle point. Step number 48 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 47 48 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 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -1.07186 -0.00052 0.00972 0.01218 0.02587 Eigenvalues --- 0.03811 0.04067 0.05150 0.05874 0.06573 Eigenvalues --- 0.07937 0.08444 0.08975 0.09929 0.10156 Eigenvalues --- 0.10493 0.11438 0.11648 0.13673 0.14751 Eigenvalues --- 0.15671 0.21474 0.23135 0.27567 0.29484 Eigenvalues --- 0.32820 0.35062 0.36192 0.37767 0.38604 Eigenvalues --- 0.39824 0.44398 0.48105 0.57792 0.57972 Eigenvalues --- 0.59483 0.80504 0.87005 1.09689 1.33961 Eigenvalues --- 1.46269 29.79223 Eigenvectors required to have negative eigenvalues: D8 D6 D17 D1 D3 1 -0.35739 -0.35481 -0.34604 -0.29867 -0.29587 D2 D4 A22 D7 D5 1 -0.26235 -0.25956 0.24633 -0.23128 -0.22870 RFO step: Lambda0=3.517195750D-06 Lambda=-5.28495397D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05693152 RMS(Int)= 0.07107393 Iteration 2 RMS(Cart)= 0.01238470 RMS(Int)= 0.02953793 Iteration 3 RMS(Cart)= 0.00733545 RMS(Int)= 0.00177526 Iteration 4 RMS(Cart)= 0.00190765 RMS(Int)= 0.00176077 Iteration 5 RMS(Cart)= 0.00000794 RMS(Int)= 0.00176077 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00176077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08730 -0.00001 0.00000 -0.00069 -0.00069 2.08661 R2 2.51941 0.00013 0.00000 0.00142 0.00142 2.52083 R3 2.74578 0.00019 0.00000 0.00058 0.00058 2.74636 R4 2.07434 0.00002 0.00000 -0.00057 -0.00057 2.07377 R5 2.07495 0.00009 0.00000 0.00215 0.00137 2.07632 R6 6.14412 0.00000 0.00000 -0.07397 -0.07357 6.07055 R7 2.08725 0.00000 0.00000 -0.00040 -0.00040 2.08685 R8 2.51984 -0.00010 0.00000 0.00037 0.00037 2.52021 R9 2.07556 -0.00025 0.00000 -0.00475 -0.00475 2.07081 R10 2.07389 0.00000 0.00000 -0.00029 -0.00029 2.07361 R11 2.07758 -0.00006 0.00000 0.00253 0.00214 2.07972 R12 2.07543 0.00003 0.00000 -0.00050 -0.00050 2.07493 R13 2.50582 -0.00015 0.00000 0.00011 0.00011 2.50593 R14 2.07592 -0.00017 0.00000 -0.00714 -0.00714 2.06878 R15 2.07661 -0.00041 0.00000 -0.00894 -0.00894 2.06768 A1 2.11044 -0.00015 0.00000 0.00274 0.00274 2.11318 A2 2.00088 -0.00014 0.00000 0.00239 0.00239 2.00327 A3 2.17183 0.00029 0.00000 -0.00517 -0.00517 2.16666 A4 2.13473 -0.00009 0.00000 0.00402 0.00387 2.13860 A5 2.14079 0.00015 0.00000 -0.00698 -0.00808 2.13271 A6 2.00767 -0.00006 0.00000 0.00302 0.00283 2.01049 A7 2.00198 -0.00010 0.00000 0.00181 0.00180 2.00378 A8 2.17100 0.00018 0.00000 -0.00507 -0.00508 2.16592 A9 2.10989 -0.00007 0.00000 0.00348 0.00346 2.11335 A10 2.13958 0.00013 0.00000 -0.00299 -0.00301 2.13657 A11 2.13302 -0.00009 0.00000 -0.00124 -0.00127 2.13176 A12 2.01048 -0.00003 0.00000 0.00440 0.00438 2.01486 A13 0.49649 -0.00004 0.00000 -0.01174 -0.00863 0.48786 A14 1.61287 -0.00002 0.00000 -0.00433 -0.00434 1.60853 A15 2.45413 0.00009 0.00000 0.02373 0.02197 2.47610 A16 2.00007 -0.00005 0.00000 0.00463 0.00424 2.00431 A17 2.14242 0.00004 0.00000 -0.00668 -0.00583 2.13659 A18 2.14067 0.00001 0.00000 0.00222 0.00155 2.14222 A19 2.14182 0.00001 0.00000 0.00673 0.00672 2.14855 A20 2.14185 0.00000 0.00000 0.00087 0.00086 2.14271 A21 1.99951 -0.00001 0.00000 -0.00758 -0.00759 1.99191 A22 2.09896 -0.00028 0.00000 0.01368 0.01425 2.11321 A23 4.58820 -0.00008 0.00000 -0.10370 -0.11043 4.47777 D1 -0.02747 0.00063 0.00000 0.03088 0.03523 0.00776 D2 3.11552 0.00039 0.00000 -0.02103 -0.02538 3.09014 D3 3.12273 0.00083 0.00000 0.03590 0.04025 -3.12020 D4 -0.01746 0.00059 0.00000 -0.01601 -0.02036 -0.03782 D5 -0.76071 0.00051 0.00000 -0.02204 -0.02204 -0.78275 D6 2.35416 0.00089 0.00000 -0.01270 -0.01271 2.34145 D7 2.37276 0.00032 0.00000 -0.02677 -0.02677 2.34599 D8 -0.79556 0.00070 0.00000 -0.01743 -0.01743 -0.81299 D9 -1.71209 0.00004 0.00000 0.37576 0.37677 -1.33532 D10 0.32377 -0.00009 0.00000 0.39963 0.39768 0.72145 D11 2.89299 0.00005 0.00000 0.45141 0.45149 -2.93870 D12 1.97924 0.00003 0.00000 -0.12404 -0.11971 1.85953 D13 -2.26809 -0.00010 0.00000 -0.10017 -0.09880 -2.36689 D14 0.30113 0.00004 0.00000 -0.04839 -0.04499 0.25615 D15 0.00096 0.00037 0.00000 0.01838 0.01838 0.01934 D16 -3.12466 -0.00025 0.00000 0.00501 0.00501 -3.11965 D17 3.11426 0.00077 0.00000 0.02823 0.02823 -3.14069 D18 -0.01136 0.00015 0.00000 0.01486 0.01486 0.00351 D19 -2.60636 -0.00014 0.00000 -0.04945 -0.04725 -2.65361 D20 0.53843 -0.00018 0.00000 -0.05895 -0.05675 0.48168 D21 -3.13388 -0.00006 0.00000 -0.00056 -0.00254 -3.13642 D22 0.01092 -0.00009 0.00000 -0.01006 -0.01204 -0.00112 D23 -0.00196 0.00008 0.00000 0.02064 0.02042 0.01846 D24 -3.14036 0.00005 0.00000 0.01114 0.01092 -3.12944 Item Value Threshold Converged? Maximum Force 0.000888 0.000015 NO RMS Force 0.000279 0.000010 NO Maximum Displacement 0.186090 0.000060 NO RMS Displacement 0.060621 0.000040 NO Predicted change in Energy=-1.630558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579756 1.117333 -0.717007 2 1 0 -1.810858 1.627862 -1.668416 3 6 0 -0.411871 0.499530 -0.533070 4 1 0 0.369698 0.473499 -1.302966 5 1 0 -0.143659 0.026816 0.421832 6 6 0 -2.628130 1.195388 0.286452 7 1 0 -3.078261 2.196276 0.409387 8 6 0 -3.052927 0.156180 1.006303 9 1 0 -2.621528 -0.845814 0.902678 10 1 0 -3.861728 0.247409 1.742238 11 6 0 2.767295 -1.319663 0.240625 12 1 0 2.104406 -0.451624 0.375814 13 1 0 2.412692 -2.247967 0.707662 14 6 0 3.912583 -1.242934 -0.423396 15 1 0 4.578063 -2.099978 -0.568639 16 1 0 4.271699 -0.315461 -0.879499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104186 0.000000 3 C 1.333967 2.125867 0.000000 4 H 2.135004 2.494180 1.097391 0.000000 5 H 2.132735 3.116414 1.098743 1.854182 0.000000 6 C 1.453310 2.162516 2.463258 3.469055 2.748906 7 H 2.162961 2.499334 3.298001 4.217646 3.649466 8 C 2.462488 3.295862 3.076156 4.140987 2.970216 9 H 2.750020 3.658795 2.958700 3.943715 2.670680 10 H 3.465840 4.212395 4.140303 5.218175 3.951730 11 C 5.074728 5.769907 3.743683 3.368468 3.212397 12 H 4.150775 4.881847 2.839439 2.585221 2.298873 13 H 5.412445 6.205334 4.131139 3.952572 3.433841 14 C 5.985219 6.522984 4.663594 4.033834 4.333563 15 H 6.949233 7.478277 5.626557 4.987220 5.272471 16 H 6.026510 6.434003 4.766555 4.003423 4.615842 6 7 8 9 10 6 C 0.000000 7 H 1.104314 0.000000 8 C 1.333638 2.125781 0.000000 9 H 2.132201 3.115486 1.095825 0.000000 10 H 2.130666 2.487648 1.097307 1.854209 0.000000 11 C 5.952998 6.823550 6.053045 5.449978 6.975278 12 H 5.011739 5.820012 5.231159 4.771522 6.160399 13 H 6.119149 7.070419 5.978469 5.229477 6.831222 14 C 7.016425 7.835406 7.247060 6.679130 8.206765 15 H 7.969933 8.833665 8.111887 7.454651 9.059826 16 H 7.158892 7.873497 7.578182 7.139608 8.564050 11 12 13 14 15 11 C 0.000000 12 H 1.100541 0.000000 13 H 1.098005 1.852568 0.000000 14 C 1.326082 2.129416 2.130506 0.000000 15 H 2.131357 3.118981 2.517872 1.094753 0.000000 16 H 2.127517 2.508288 3.116018 1.094167 1.837116 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 -1.708684 -0.996105 0.156212 2 1 0 -2.013177 -1.997667 0.507472 3 6 0 -0.423152 -0.642315 0.114853 4 1 0 0.385501 -1.320216 0.416178 5 1 0 -0.096184 0.331290 -0.275557 6 6 0 -2.804920 -0.136605 -0.258079 7 1 0 -3.562897 -0.626598 -0.894386 8 6 0 -2.928816 1.142107 0.099881 9 1 0 -2.189732 1.650110 0.729581 10 1 0 -3.781417 1.756641 -0.215556 11 6 0 3.098196 0.612763 -0.085276 12 1 0 2.181572 0.252251 -0.576216 13 1 0 3.025456 1.620585 0.344398 14 6 0 4.207804 -0.111382 -0.031636 15 1 0 5.124145 0.234097 0.457698 16 1 0 4.284165 -1.111272 -0.469347 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7477482 0.7639122 0.7109424 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 122.2609725696 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002360 0.000154 0.001411 Ang= -0.32 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) = 0.754472322184E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0036 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 0.001137967 -0.000490506 0.000039495 2 1 -0.000046707 -0.000068903 -0.000064475 3 6 0.000557039 0.003539707 0.001558757 4 1 -0.000503772 -0.000822627 -0.000405617 5 1 -0.000448808 -0.001861420 -0.000915515 6 6 -0.000539751 -0.000356634 -0.000364512 7 1 -0.000411118 -0.000211049 -0.000485266 8 6 0.000009623 0.002019197 0.000554840 9 1 0.000183962 -0.001527993 0.000026937 10 1 -0.000003136 -0.000151323 0.000179637 11 6 0.000814942 0.001020927 0.000849104 12 1 -0.000086189 -0.001012751 -0.000241716 13 1 -0.000440179 -0.000029826 -0.000404437 14 6 -0.002047437 -0.000523913 0.000543421 15 1 0.001201997 -0.002383136 0.000354650 16 1 0.000621567 0.002860250 -0.001225304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539707 RMS 0.001081905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003139270 RMS 0.000740881 Search for a saddle point. Step number 49 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 45 46 48 49 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.07646 0.00017 0.00391 0.01227 0.02459 Eigenvalues --- 0.03738 0.04026 0.04499 0.05866 0.06501 Eigenvalues --- 0.07854 0.08286 0.08862 0.09990 0.10042 Eigenvalues --- 0.10557 0.11449 0.11636 0.13537 0.14436 Eigenvalues --- 0.15617 0.21794 0.23107 0.26890 0.31246 Eigenvalues --- 0.33259 0.35147 0.36169 0.37795 0.38772 Eigenvalues --- 0.39793 0.47503 0.49868 0.57676 0.58133 Eigenvalues --- 0.59744 0.80547 0.86053 1.09514 1.32499 Eigenvalues --- 1.45549 30.08321 Eigenvectors required to have negative eigenvalues: D17 D8 D6 D1 D3 1 -0.36716 -0.34504 -0.34309 -0.29713 -0.29500 D2 D4 A22 D15 D7 1 -0.27461 -0.27247 0.26007 -0.23024 -0.21574 RFO step: Lambda0=7.503076823D-07 Lambda=-2.70192962D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02535172 RMS(Int)= 0.00966531 Iteration 2 RMS(Cart)= 0.01695428 RMS(Int)= 0.00164298 Iteration 3 RMS(Cart)= 0.00094902 RMS(Int)= 0.00040690 Iteration 4 RMS(Cart)= 0.00002844 RMS(Int)= 0.00040683 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08661 0.00003 0.00000 0.00013 0.00013 2.08674 R2 2.52083 -0.00064 0.00000 -0.00084 -0.00084 2.52000 R3 2.74636 0.00048 0.00000 -0.00028 -0.00028 2.74608 R4 2.07377 -0.00005 0.00000 -0.00013 -0.00013 2.07363 R5 2.07632 -0.00033 0.00000 0.00000 -0.00010 2.07622 R6 6.07055 0.00017 0.00000 0.05114 0.05121 6.12176 R7 2.08685 -0.00008 0.00000 0.00001 0.00001 2.08686 R8 2.52021 0.00009 0.00000 0.00007 0.00007 2.52028 R9 2.07081 0.00147 0.00000 0.00462 0.00462 2.07543 R10 2.07361 0.00011 0.00000 0.00011 0.00011 2.07372 R11 2.07972 -0.00082 0.00000 -0.00242 -0.00253 2.07719 R12 2.07493 0.00000 0.00000 0.00107 0.00107 2.07600 R13 2.50593 -0.00003 0.00000 -0.00024 -0.00024 2.50570 R14 2.06878 0.00255 0.00000 0.00651 0.00651 2.07529 R15 2.06768 0.00314 0.00000 0.00802 0.00802 2.07569 A1 2.11318 -0.00051 0.00000 -0.00003 -0.00003 2.11315 A2 2.00327 -0.00052 0.00000 0.00036 0.00036 2.00363 A3 2.16666 0.00103 0.00000 -0.00031 -0.00031 2.16635 A4 2.13860 -0.00054 0.00000 -0.00013 -0.00028 2.13832 A5 2.13271 0.00095 0.00000 0.00073 0.00005 2.13276 A6 2.01049 -0.00034 0.00000 0.00174 0.00157 2.01206 A7 2.00378 -0.00055 0.00000 -0.00005 -0.00006 2.00372 A8 2.16592 0.00107 0.00000 0.00148 0.00147 2.16739 A9 2.11335 -0.00052 0.00000 -0.00153 -0.00154 2.11182 A10 2.13657 0.00046 0.00000 0.00121 0.00119 2.13776 A11 2.13176 -0.00004 0.00000 0.00215 0.00214 2.13389 A12 2.01486 -0.00042 0.00000 -0.00339 -0.00341 2.01145 A13 0.48786 -0.00010 0.00000 0.00112 0.00155 0.48941 A14 1.60853 -0.00019 0.00000 -0.00518 -0.00509 1.60345 A15 2.47610 0.00008 0.00000 -0.00200 -0.00243 2.47367 A16 2.00431 -0.00032 0.00000 -0.00752 -0.00767 1.99664 A17 2.13659 0.00035 0.00000 0.00872 0.00894 2.14552 A18 2.14222 -0.00003 0.00000 -0.00102 -0.00120 2.14102 A19 2.14855 -0.00079 0.00000 -0.00583 -0.00584 2.14271 A20 2.14271 -0.00008 0.00000 -0.00134 -0.00135 2.14136 A21 1.99191 0.00087 0.00000 0.00721 0.00720 1.99911 A22 2.11321 -0.00006 0.00000 -0.03020 -0.02987 2.08334 A23 4.47777 -0.00113 0.00000 0.05958 0.05807 4.53584 D1 0.00776 -0.00022 0.00000 -0.02973 -0.02877 -0.02100 D2 3.09014 0.00133 0.00000 0.02035 0.01938 3.10953 D3 -3.12020 -0.00045 0.00000 -0.03148 -0.03051 3.13247 D4 -0.03782 0.00110 0.00000 0.01860 0.01764 -0.02019 D5 -0.78275 0.00044 0.00000 0.02150 0.02150 -0.76125 D6 2.34145 0.00055 0.00000 0.01474 0.01473 2.35619 D7 2.34599 0.00066 0.00000 0.02314 0.02314 2.36913 D8 -0.81299 0.00077 0.00000 0.01638 0.01638 -0.79662 D9 -1.33532 0.00025 0.00000 -0.06016 -0.05997 -1.39528 D10 0.72145 -0.00019 0.00000 -0.06864 -0.06911 0.65234 D11 -2.93870 -0.00018 0.00000 -0.09995 -0.09979 -3.03849 D12 1.85953 0.00070 0.00000 0.08933 0.09022 1.94975 D13 -2.36689 0.00026 0.00000 0.08084 0.08108 -2.28581 D14 0.25615 0.00027 0.00000 0.04954 0.05040 0.30654 D15 0.01934 -0.00022 0.00000 -0.02240 -0.02240 -0.00306 D16 -3.11965 -0.00014 0.00000 -0.01056 -0.01056 -3.13021 D17 -3.14069 -0.00011 0.00000 -0.02955 -0.02954 3.11295 D18 0.00351 -0.00003 0.00000 -0.01771 -0.01771 -0.01420 D19 -2.65361 0.00010 0.00000 0.01800 0.01860 -2.63501 D20 0.48168 0.00024 0.00000 0.02681 0.02742 0.50910 D21 -3.13642 -0.00016 0.00000 0.00035 -0.00016 -3.13658 D22 -0.00112 -0.00002 0.00000 0.00916 0.00865 0.00753 D23 0.01846 -0.00051 0.00000 -0.01607 -0.01617 0.00229 D24 -3.12944 -0.00037 0.00000 -0.00726 -0.00735 -3.13679 Item Value Threshold Converged? Maximum Force 0.003139 0.000015 NO RMS Force 0.000741 0.000010 NO Maximum Displacement 0.115131 0.000060 NO RMS Displacement 0.043101 0.000040 NO Predicted change in Energy=-1.406541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566836 1.105049 -0.710914 2 1 0 -1.777654 1.603704 -1.673349 3 6 0 -0.407332 0.481699 -0.498140 4 1 0 0.376481 0.416613 -1.263327 5 1 0 -0.166412 0.005191 0.462075 6 6 0 -2.632219 1.202878 0.272487 7 1 0 -3.092874 2.202830 0.358559 8 6 0 -3.066272 0.180795 1.011155 9 1 0 -2.643881 -0.829460 0.926470 10 1 0 -3.881248 0.287951 1.738163 11 6 0 2.777994 -1.325628 0.230275 12 1 0 2.111245 -0.470923 0.412409 13 1 0 2.420167 -2.277144 0.646737 14 6 0 3.918129 -1.220696 -0.438487 15 1 0 4.580073 -2.077354 -0.622885 16 1 0 4.278359 -0.268655 -0.851229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104257 0.000000 3 C 1.333525 2.125511 0.000000 4 H 2.134382 2.493512 1.097320 0.000000 5 H 2.132317 3.116309 1.098687 1.854997 0.000000 6 C 1.453165 2.162689 2.462537 3.468315 2.747836 7 H 2.162797 2.493473 3.302781 4.225815 3.661218 8 C 2.463347 3.300269 3.072211 4.132969 2.956605 9 H 2.753793 3.664655 2.958175 3.933255 2.655213 10 H 3.467294 4.218381 4.136022 5.210926 3.938066 11 C 5.066712 5.740967 3.734076 3.321674 3.239497 12 H 4.156178 4.876269 2.842501 2.570061 2.327417 13 H 5.401725 6.169723 4.112992 3.883468 3.454496 14 C 5.963904 6.476424 4.648798 3.988034 4.358588 15 H 6.922422 7.421210 5.607007 4.929526 5.295588 16 H 6.006085 6.391941 4.758509 3.982973 4.642817 6 7 8 9 10 6 C 0.000000 7 H 1.104317 0.000000 8 C 1.333674 2.124904 0.000000 9 H 2.135001 3.117515 1.098272 0.000000 10 H 2.131988 2.488294 1.097364 1.854327 0.000000 11 C 5.972063 6.850808 6.085601 5.488861 7.015901 12 H 5.032061 5.851043 5.252610 4.796251 6.184131 13 H 6.146317 7.109630 6.022896 5.274336 6.890483 14 C 7.020417 7.842830 7.269629 6.713877 8.236754 15 H 7.973630 8.840664 8.138546 7.492880 9.097427 16 H 7.154316 7.868095 7.590395 7.168830 8.578692 11 12 13 14 15 11 C 0.000000 12 H 1.099204 0.000000 13 H 1.098573 1.847370 0.000000 14 C 1.325957 2.133312 2.130185 0.000000 15 H 2.130836 3.122110 2.513375 1.098197 0.000000 16 H 2.130244 2.516760 3.119424 1.098409 1.847854 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 -1.690979 -0.989248 0.162287 2 1 0 -1.968390 -1.994551 0.525319 3 6 0 -0.415097 -0.605472 0.106349 4 1 0 0.410039 -1.251679 0.431429 5 1 0 -0.116237 0.378983 -0.279197 6 6 0 -2.810725 -0.158951 -0.248158 7 1 0 -3.574167 -0.677486 -0.854618 8 6 0 -2.953997 1.124280 0.085724 9 1 0 -2.223441 1.656573 0.709546 10 1 0 -3.818809 1.719592 -0.233512 11 6 0 3.108233 0.617363 -0.078425 12 1 0 2.189008 0.297204 -0.589085 13 1 0 3.041533 1.604116 0.399834 14 6 0 4.206482 -0.124548 -0.038686 15 1 0 5.121997 0.195967 0.476232 16 1 0 4.274963 -1.109268 -0.520493 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9481818 0.7612193 0.7098337 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 122.2548112095 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002096 -0.000134 -0.001138 Ang= 0.27 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) = 0.753126279815E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0036 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 0.000443254 -0.000017346 -0.000025707 2 1 0.000029265 0.000046880 0.000021575 3 6 -0.000283949 0.000204651 0.000416321 4 1 0.000176188 0.000389392 0.000129073 5 1 0.000108349 -0.000862356 -0.000534212 6 6 -0.000847831 -0.000152499 -0.000345972 7 1 0.000046867 0.000009973 0.000046910 8 6 0.000098120 0.000181778 -0.000160393 9 1 0.000255448 0.000237109 0.000629578 10 1 -0.000049374 0.000022205 -0.000045006 11 6 0.000043124 -0.000495545 0.000104153 12 1 0.000063865 0.000154697 -0.000300615 13 1 0.000077124 0.000019373 -0.000111440 14 6 -0.000084169 0.000394872 0.000201656 15 1 0.000003087 -0.000070078 0.000092177 16 1 -0.000079368 -0.000063107 -0.000118096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862356 RMS 0.000282514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001054946 RMS 0.000367964 Search for a saddle point. Step number 50 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 48 49 50 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.06899 0.00000 0.00472 0.01204 0.02473 Eigenvalues --- 0.03641 0.03997 0.04537 0.05876 0.06475 Eigenvalues --- 0.07833 0.08305 0.08866 0.09986 0.10064 Eigenvalues --- 0.10556 0.11443 0.11638 0.13492 0.14435 Eigenvalues --- 0.15622 0.21705 0.23100 0.26730 0.31143 Eigenvalues --- 0.33251 0.35142 0.36172 0.37789 0.38764 Eigenvalues --- 0.39781 0.47630 0.48262 0.57716 0.57997 Eigenvalues --- 0.59655 0.80576 0.86404 1.09609 1.33195 Eigenvalues --- 1.46084 30.31992 Eigenvectors required to have negative eigenvalues: D17 D8 D6 D1 D3 1 0.36284 0.34843 0.34541 0.30249 0.29923 D2 D4 A22 D15 D7 1 0.27070 0.26745 -0.25725 0.22670 0.21972 RFO step: Lambda0=3.157096291D-06 Lambda=-2.70596030D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571928 RMS(Int)= 0.00124741 Iteration 2 RMS(Cart)= 0.00016899 RMS(Int)= 0.00003006 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00003005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08674 0.00000 0.00000 0.00019 0.00019 2.08693 R2 2.52000 0.00016 0.00000 -0.00001 -0.00001 2.51998 R3 2.74608 0.00047 0.00000 -0.00040 -0.00040 2.74568 R4 2.07363 0.00001 0.00000 -0.00003 -0.00003 2.07360 R5 2.07622 -0.00016 0.00000 0.00015 0.00017 2.07638 R6 6.12176 0.00005 0.00000 0.00856 0.00855 6.13031 R7 2.08686 -0.00001 0.00000 0.00021 0.00021 2.08707 R8 2.52028 -0.00020 0.00000 -0.00012 -0.00012 2.52016 R9 2.07543 -0.00017 0.00000 -0.00070 -0.00070 2.07473 R10 2.07372 0.00001 0.00000 0.00001 0.00001 2.07373 R11 2.07719 0.00004 0.00000 0.00055 0.00056 2.07775 R12 2.07600 -0.00008 0.00000 -0.00028 -0.00028 2.07572 R13 2.50570 -0.00021 0.00000 -0.00004 -0.00004 2.50566 R14 2.07529 0.00004 0.00000 -0.00113 -0.00113 2.07416 R15 2.07569 -0.00004 0.00000 -0.00011 -0.00011 2.07558 A1 2.11315 -0.00053 0.00000 -0.00082 -0.00082 2.11233 A2 2.00363 -0.00053 0.00000 -0.00078 -0.00078 2.00285 A3 2.16635 0.00105 0.00000 0.00160 0.00160 2.16795 A4 2.13832 -0.00049 0.00000 -0.00016 -0.00018 2.13814 A5 2.13276 0.00095 0.00000 0.00116 0.00120 2.13395 A6 2.01206 -0.00046 0.00000 -0.00097 -0.00099 2.01106 A7 2.00372 -0.00039 0.00000 -0.00082 -0.00082 2.00291 A8 2.16739 0.00076 0.00000 0.00173 0.00173 2.16912 A9 2.11182 -0.00036 0.00000 -0.00091 -0.00091 2.11091 A10 2.13776 0.00031 0.00000 0.00053 0.00053 2.13829 A11 2.13389 -0.00019 0.00000 -0.00061 -0.00061 2.13328 A12 2.01145 -0.00012 0.00000 0.00008 0.00008 2.01153 A13 0.48941 0.00004 0.00000 -0.00065 -0.00067 0.48874 A14 1.60345 0.00011 0.00000 0.00213 0.00213 1.60558 A15 2.47367 -0.00014 0.00000 -0.00364 -0.00364 2.47003 A16 1.99664 0.00012 0.00000 -0.00088 -0.00089 1.99575 A17 2.14552 -0.00013 0.00000 0.00056 0.00057 2.14609 A18 2.14102 0.00001 0.00000 0.00032 0.00032 2.14133 A19 2.14271 -0.00012 0.00000 0.00036 0.00036 2.14307 A20 2.14136 0.00007 0.00000 -0.00004 -0.00004 2.14132 A21 1.99911 0.00005 0.00000 -0.00032 -0.00032 1.99880 A22 2.08334 -0.00020 0.00000 0.00605 0.00600 2.08934 A23 4.53584 -0.00034 0.00000 0.01557 0.01569 4.55153 D1 -0.02100 0.00048 0.00000 -0.00084 -0.00091 -0.02192 D2 3.10953 0.00061 0.00000 0.00174 0.00181 3.11133 D3 3.13247 0.00054 0.00000 -0.00118 -0.00125 3.13122 D4 -0.02019 0.00066 0.00000 0.00140 0.00147 -0.01872 D5 -0.76125 0.00047 0.00000 -0.00230 -0.00230 -0.76355 D6 2.35619 0.00079 0.00000 -0.00206 -0.00206 2.35412 D7 2.36913 0.00042 0.00000 -0.00199 -0.00199 2.36715 D8 -0.79662 0.00073 0.00000 -0.00175 -0.00175 -0.79836 D9 -1.39528 0.00001 0.00000 -0.10270 -0.10273 -1.49801 D10 0.65234 -0.00006 0.00000 -0.10616 -0.10614 0.54621 D11 -3.03849 0.00004 0.00000 -0.10980 -0.10978 3.13491 D12 1.94975 0.00009 0.00000 0.00843 0.00835 1.95810 D13 -2.28581 0.00003 0.00000 0.00498 0.00495 -2.28086 D14 0.30654 0.00012 0.00000 0.00134 0.00130 0.30784 D15 -0.00306 0.00042 0.00000 0.00096 0.00096 -0.00209 D16 -3.13021 -0.00011 0.00000 0.00086 0.00086 -3.12935 D17 3.11295 0.00075 0.00000 0.00122 0.00122 3.11417 D18 -0.01420 0.00022 0.00000 0.00112 0.00112 -0.01308 D19 -2.63501 -0.00003 0.00000 0.00637 0.00633 -2.62867 D20 0.50910 -0.00008 0.00000 0.00397 0.00393 0.51303 D21 -3.13658 -0.00004 0.00000 0.00327 0.00330 -3.13327 D22 0.00753 -0.00009 0.00000 0.00087 0.00090 0.00843 D23 0.00229 -0.00005 0.00000 0.00283 0.00283 0.00512 D24 -3.13679 -0.00010 0.00000 0.00043 0.00043 -3.13636 Item Value Threshold Converged? Maximum Force 0.001055 0.000015 NO RMS Force 0.000368 0.000010 NO Maximum Displacement 0.016826 0.000060 NO RMS Displacement 0.005785 0.000040 NO Predicted change in Energy= 2.501169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568971 1.104504 -0.711089 2 1 0 -1.781608 1.599524 -1.675113 3 6 0 -0.407027 0.485992 -0.497558 4 1 0 0.375932 0.421039 -1.263607 5 1 0 -0.163058 0.011179 0.462827 6 6 0 -2.635191 1.201989 0.271121 7 1 0 -3.097231 2.201650 0.354539 8 6 0 -3.069334 0.181825 1.012273 9 1 0 -2.645983 -0.827997 0.932176 10 1 0 -3.885858 0.290980 1.737252 11 6 0 2.782125 -1.328937 0.231163 12 1 0 2.116539 -0.474337 0.419722 13 1 0 2.422820 -2.282093 0.642170 14 6 0 3.921446 -1.221975 -0.438623 15 1 0 4.580058 -2.078501 -0.631789 16 1 0 4.283061 -0.267988 -0.845463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104356 0.000000 3 C 1.333517 2.125103 0.000000 4 H 2.134256 2.492618 1.097304 0.000000 5 H 2.133079 3.116621 1.098775 1.854473 0.000000 6 C 1.452951 2.162052 2.463378 3.468737 2.750676 7 H 2.162145 2.492571 3.302537 4.225144 3.663231 8 C 2.464225 3.300024 3.075709 4.136026 2.962676 9 H 2.755873 3.665783 2.963719 3.938721 2.662596 10 H 3.467587 4.217155 4.139404 5.213917 3.944830 11 C 5.073609 5.747819 3.741081 3.329642 3.244023 12 H 4.165868 4.887206 2.851669 2.581667 2.331125 13 H 5.406917 6.173651 4.119382 3.889558 3.460929 14 C 5.969206 6.481866 4.653633 3.993840 4.360786 15 H 6.924476 7.422074 5.609426 4.931690 5.297367 16 H 6.012326 6.399697 4.763029 3.989393 4.643009 6 7 8 9 10 6 C 0.000000 7 H 1.104429 0.000000 8 C 1.333612 2.124403 0.000000 9 H 2.134936 3.117058 1.097899 0.000000 10 H 2.131583 2.486864 1.097370 1.854062 0.000000 11 C 5.979506 6.859089 6.093612 5.496063 7.025271 12 H 5.040941 5.860764 5.260697 4.803050 6.192767 13 H 6.153046 7.117419 6.030889 5.281218 6.900676 14 C 7.026295 7.849341 7.276452 6.720523 8.244845 15 H 7.977260 8.844960 8.144029 7.498360 9.104863 16 H 7.160293 7.874505 7.596790 7.175322 8.585691 11 12 13 14 15 11 C 0.000000 12 H 1.099500 0.000000 13 H 1.098424 1.846963 0.000000 14 C 1.325936 2.133872 2.130222 0.000000 15 H 2.130515 3.122170 2.513582 1.097597 0.000000 16 H 2.130151 2.517358 3.119321 1.098350 1.847111 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 -1.692911 -0.988651 0.163009 2 1 0 -1.970887 -1.992526 0.529842 3 6 0 -0.416297 -0.608004 0.102743 4 1 0 0.407958 -1.254986 0.428462 5 1 0 -0.114968 0.375053 -0.284694 6 6 0 -2.813097 -0.158636 -0.246042 7 1 0 -3.577539 -0.678478 -0.850323 8 6 0 -2.957152 1.125124 0.085212 9 1 0 -2.226208 1.660129 0.705593 10 1 0 -3.823796 1.718057 -0.233504 11 6 0 3.113226 0.619046 -0.077545 12 1 0 2.194591 0.303773 -0.592920 13 1 0 3.046205 1.602953 0.406159 14 6 0 4.210048 -0.124967 -0.038370 15 1 0 5.123117 0.189249 0.483445 16 1 0 4.278627 -1.106695 -0.526101 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9385866 0.7596401 0.7083869 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 122.2171476282 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 0.000019 0.000037 Ang= -0.02 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) = 0.753149131749E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0036 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 0.000556601 -0.000116709 -0.000145712 2 1 0.000042007 0.000069416 0.000032968 3 6 -0.000374675 -0.000019598 0.000475350 4 1 0.000210408 0.000469654 0.000108006 5 1 0.000032091 -0.000727990 -0.000536024 6 6 -0.000874143 0.000025180 -0.000208137 7 1 0.000028910 0.000004271 0.000021082 8 6 0.000088666 0.000322095 -0.000179017 9 1 0.000339738 0.000023286 0.000579874 10 1 -0.000055782 0.000003216 -0.000012433 11 6 -0.000137126 -0.000301050 0.000145251 12 1 0.000262391 0.000062916 -0.000315279 13 1 0.000069304 -0.000101054 -0.000107630 14 6 -0.000401501 0.000661806 0.000120262 15 1 0.000282190 -0.000389862 0.000137063 16 1 -0.000069078 0.000014424 -0.000115625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874143 RMS 0.000303938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821666 RMS 0.000337288 Search for a saddle point. Step number 51 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.06163 0.00006 0.00448 0.01207 0.02474 Eigenvalues --- 0.03672 0.04023 0.04613 0.05876 0.06471 Eigenvalues --- 0.07823 0.08353 0.08877 0.09986 0.10063 Eigenvalues --- 0.10555 0.11438 0.11640 0.13483 0.14433 Eigenvalues --- 0.15638 0.21634 0.23081 0.26841 0.30857 Eigenvalues --- 0.33140 0.35121 0.36174 0.37784 0.38733 Eigenvalues --- 0.39781 0.46763 0.47758 0.57750 0.57923 Eigenvalues --- 0.59573 0.80574 0.86626 1.09653 1.33573 Eigenvalues --- 1.46293 30.32149 Eigenvectors required to have negative eigenvalues: D17 D8 D6 D1 D3 1 0.36258 0.34990 0.34619 0.30826 0.30427 D2 D4 A22 D15 D7 1 0.26587 0.26188 -0.24988 0.22626 0.22101 RFO step: Lambda0=3.329872283D-06 Lambda=-7.26109660D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00627759 RMS(Int)= 0.00016743 Iteration 2 RMS(Cart)= 0.00029176 RMS(Int)= 0.00003053 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08693 -0.00001 0.00000 -0.00021 -0.00021 2.08672 R2 2.51998 0.00003 0.00000 -0.00003 -0.00003 2.51995 R3 2.74568 0.00051 0.00000 0.00070 0.00070 2.74638 R4 2.07360 0.00005 0.00000 0.00009 0.00009 2.07370 R5 2.07638 -0.00024 0.00000 -0.00032 -0.00030 2.07608 R6 6.13031 0.00003 0.00000 -0.01046 -0.01047 6.11984 R7 2.08707 -0.00001 0.00000 -0.00024 -0.00024 2.08683 R8 2.52016 -0.00017 0.00000 -0.00011 -0.00011 2.52006 R9 2.07473 0.00007 0.00000 0.00105 0.00105 2.07578 R10 2.07373 0.00003 0.00000 0.00001 0.00001 2.07374 R11 2.07775 -0.00015 0.00000 -0.00063 -0.00063 2.07713 R12 2.07572 0.00002 0.00000 0.00023 0.00023 2.07595 R13 2.50566 -0.00021 0.00000 0.00014 0.00014 2.50580 R14 2.07416 0.00045 0.00000 0.00095 0.00095 2.07511 R15 2.07558 0.00003 0.00000 0.00040 0.00040 2.07598 A1 2.11233 -0.00041 0.00000 0.00068 0.00068 2.11301 A2 2.00285 -0.00041 0.00000 0.00079 0.00079 2.00365 A3 2.16795 0.00082 0.00000 -0.00147 -0.00147 2.16647 A4 2.13814 -0.00045 0.00000 -0.00015 -0.00017 2.13797 A5 2.13395 0.00080 0.00000 -0.00041 -0.00038 2.13357 A6 2.01106 -0.00035 0.00000 0.00054 0.00053 2.01159 A7 2.00291 -0.00026 0.00000 0.00079 0.00079 2.00370 A8 2.16912 0.00050 0.00000 -0.00185 -0.00185 2.16727 A9 2.11091 -0.00023 0.00000 0.00107 0.00107 2.11197 A10 2.13829 0.00027 0.00000 -0.00028 -0.00028 2.13801 A11 2.13328 -0.00014 0.00000 0.00071 0.00071 2.13399 A12 2.01153 -0.00012 0.00000 -0.00044 -0.00044 2.01109 A13 0.48874 0.00007 0.00000 0.00088 0.00085 0.48960 A14 1.60558 0.00014 0.00000 -0.00164 -0.00163 1.60394 A15 2.47003 -0.00016 0.00000 0.00317 0.00317 2.47320 A16 1.99575 0.00017 0.00000 0.00136 0.00135 1.99711 A17 2.14609 -0.00017 0.00000 -0.00065 -0.00064 2.14546 A18 2.14133 0.00000 0.00000 -0.00071 -0.00072 2.14062 A19 2.14307 -0.00015 0.00000 -0.00100 -0.00100 2.14207 A20 2.14132 0.00005 0.00000 -0.00020 -0.00020 2.14112 A21 1.99880 0.00010 0.00000 0.00120 0.00120 1.99999 A22 2.08934 -0.00021 0.00000 -0.00452 -0.00456 2.08478 A23 4.55153 -0.00032 0.00000 -0.01735 -0.01723 4.53430 D1 -0.02192 0.00052 0.00000 0.00053 0.00046 -0.02146 D2 3.11133 0.00054 0.00000 -0.00293 -0.00285 3.10848 D3 3.13122 0.00060 0.00000 0.00056 0.00049 3.13171 D4 -0.01872 0.00062 0.00000 -0.00289 -0.00282 -0.02154 D5 -0.76355 0.00049 0.00000 0.00239 0.00239 -0.76117 D6 2.35412 0.00079 0.00000 0.00240 0.00240 2.35652 D7 2.36715 0.00042 0.00000 0.00236 0.00236 2.36951 D8 -0.79836 0.00072 0.00000 0.00237 0.00237 -0.79599 D9 -1.49801 -0.00001 0.00000 0.11601 0.11598 -1.38203 D10 0.54621 -0.00005 0.00000 0.11919 0.11921 0.66542 D11 3.13491 0.00004 0.00000 0.12243 0.12245 -3.02582 D12 1.95810 0.00007 0.00000 -0.00962 -0.00971 1.94839 D13 -2.28086 0.00003 0.00000 -0.00645 -0.00648 -2.28734 D14 0.30784 0.00012 0.00000 -0.00320 -0.00324 0.30460 D15 -0.00209 0.00040 0.00000 -0.00148 -0.00148 -0.00357 D16 -3.12935 -0.00012 0.00000 -0.00097 -0.00097 -3.13032 D17 3.11417 0.00072 0.00000 -0.00147 -0.00147 3.11270 D18 -0.01308 0.00020 0.00000 -0.00096 -0.00096 -0.01404 D19 -2.62867 -0.00009 0.00000 -0.00570 -0.00573 -2.63440 D20 0.51303 -0.00006 0.00000 -0.00290 -0.00294 0.51010 D21 -3.13327 -0.00012 0.00000 -0.00344 -0.00340 -3.13668 D22 0.00843 -0.00009 0.00000 -0.00065 -0.00061 0.00782 D23 0.00512 -0.00011 0.00000 -0.00347 -0.00347 0.00164 D24 -3.13636 -0.00008 0.00000 -0.00068 -0.00068 -3.13704 Item Value Threshold Converged? Maximum Force 0.000822 0.000015 NO RMS Force 0.000337 0.000010 NO Maximum Displacement 0.018833 0.000060 NO RMS Displacement 0.006525 0.000040 NO Predicted change in Energy=-2.094871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566744 1.105806 -0.710628 2 1 0 -1.777394 1.605194 -1.672709 3 6 0 -0.407335 0.482154 -0.498385 4 1 0 0.376080 0.417403 -1.264057 5 1 0 -0.165276 0.005478 0.461377 6 6 0 -2.632446 1.202794 0.272745 7 1 0 -3.093222 2.202621 0.359430 8 6 0 -3.066170 0.180173 1.010648 9 1 0 -2.643797 -0.830229 0.925244 10 1 0 -3.881225 0.286475 1.737709 11 6 0 2.778274 -1.325066 0.231307 12 1 0 2.111667 -0.470059 0.412334 13 1 0 2.421161 -2.276033 0.649560 14 6 0 3.917711 -1.221372 -0.438943 15 1 0 4.579119 -2.078647 -0.621823 16 1 0 4.277320 -0.269842 -0.853810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104247 0.000000 3 C 1.333499 2.125398 0.000000 4 H 2.134186 2.493049 1.097354 0.000000 5 H 2.132705 3.116462 1.098615 1.854689 0.000000 6 C 1.453323 2.162829 2.462739 3.468404 2.748831 7 H 2.162906 2.493573 3.303005 4.225964 3.662062 8 C 2.463304 3.300308 3.072097 4.132753 2.957601 9 H 2.753970 3.664874 2.958181 3.933101 2.656435 10 H 3.467345 4.218540 4.135979 5.210796 3.939069 11 C 5.067106 5.741586 3.734514 3.323078 3.238482 12 H 4.156333 4.876358 2.842796 2.571019 2.326588 13 H 5.402809 6.171282 4.114094 3.885729 3.454036 14 C 5.963960 6.476563 4.648823 3.988677 4.357352 15 H 6.922447 7.421611 5.606930 4.930342 5.293977 16 H 6.005497 6.391081 4.757921 3.982497 4.641355 6 7 8 9 10 6 C 0.000000 7 H 1.104302 0.000000 8 C 1.333556 2.124879 0.000000 9 H 2.135197 3.117740 1.098456 0.000000 10 H 2.131950 2.488417 1.097376 1.854280 0.000000 11 C 5.972243 6.850946 6.085281 5.488649 7.015358 12 H 5.032348 5.851229 5.252692 4.796586 6.184151 13 H 6.146802 7.109919 6.022801 5.274481 6.889891 14 C 7.020515 7.843106 7.269129 6.713225 8.236190 15 H 7.973380 8.840641 8.137425 7.491494 9.096078 16 H 7.154205 7.868285 7.589833 7.168049 8.578305 11 12 13 14 15 11 C 0.000000 12 H 1.099169 0.000000 13 H 1.098547 1.847595 0.000000 14 C 1.326011 2.133293 2.129979 0.000000 15 H 2.130437 3.121756 2.512401 1.098102 0.000000 16 H 2.130285 2.516597 3.119335 1.098564 1.848426 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 -1.691191 -0.989421 0.161718 2 1 0 -1.968777 -1.994902 0.524091 3 6 0 -0.415230 -0.605915 0.106328 4 1 0 0.409420 -1.252648 0.431711 5 1 0 -0.115137 0.378067 -0.279261 6 6 0 -2.810907 -0.158526 -0.248158 7 1 0 -3.574503 -0.676536 -0.854845 8 6 0 -2.953550 1.124493 0.086338 9 1 0 -2.222874 1.656387 0.710682 10 1 0 -3.818127 1.720429 -0.232411 11 6 0 3.108303 0.617500 -0.079586 12 1 0 2.189193 0.296295 -0.589720 13 1 0 3.042008 1.605174 0.396763 14 6 0 4.206371 -0.124657 -0.037695 15 1 0 5.121467 0.197476 0.476754 16 1 0 4.274552 -1.110585 -0.517423 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9443858 0.7612525 0.7098316 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 122.2534982089 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 -0.000019 -0.000011 Ang= 0.02 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) = 0.753133143592E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0036 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 0.000315011 -0.000038964 0.000074642 2 1 0.000012194 0.000039646 0.000016181 3 6 -0.000205282 0.000250561 0.000356891 4 1 0.000181777 0.000397084 0.000127234 5 1 0.000041190 -0.000889880 -0.000495644 6 6 -0.000645622 -0.000054102 -0.000493409 7 1 0.000042103 0.000012434 0.000047682 8 6 0.000044445 -0.000051366 -0.000086474 9 1 0.000237171 0.000359744 0.000630645 10 1 -0.000047489 0.000034742 -0.000045713 11 6 0.000095535 -0.000490603 0.000020644 12 1 0.000045739 0.000150564 -0.000279204 13 1 0.000044970 0.000026308 -0.000074209 14 6 -0.000162575 0.000514547 0.000261237 15 1 0.000081662 -0.000069073 0.000032571 16 1 -0.000080829 -0.000191640 -0.000093074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889880 RMS 0.000275387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028652 RMS 0.000361712 Search for a saddle point. Step number 52 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 45 46 49 50 51 52 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -1.05578 0.00004 0.00485 0.01196 0.02480 Eigenvalues --- 0.03549 0.03983 0.04472 0.05876 0.06431 Eigenvalues --- 0.07824 0.08250 0.08836 0.09984 0.10066 Eigenvalues --- 0.10560 0.11441 0.11637 0.13391 0.14429 Eigenvalues --- 0.15607 0.21642 0.23090 0.26328 0.31150 Eigenvalues --- 0.33355 0.35134 0.36150 0.37738 0.38725 Eigenvalues --- 0.39736 0.47546 0.48179 0.57697 0.57894 Eigenvalues --- 0.59647 0.80571 0.86243 1.09599 1.32896 Eigenvalues --- 1.46021 30.30741 Eigenvectors required to have negative eigenvalues: D17 D8 D6 D1 D3 1 -0.35712 -0.35481 -0.34973 -0.29882 -0.29338 D2 D4 A22 D7 D5 1 -0.27391 -0.26847 0.26020 -0.22595 -0.22087 RFO step: Lambda0=3.331526082D-06 Lambda=-2.23495989D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158111 RMS(Int)= 0.00013029 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08672 0.00000 0.00000 0.00007 0.00007 2.08679 R2 2.51995 0.00016 0.00000 -0.00007 -0.00007 2.51988 R3 2.74638 0.00033 0.00000 -0.00003 -0.00003 2.74635 R4 2.07370 0.00002 0.00000 0.00007 0.00007 2.07376 R5 2.07608 -0.00013 0.00000 -0.00013 -0.00013 2.07596 R6 6.11984 0.00006 0.00000 0.00113 0.00113 6.12097 R7 2.08683 0.00000 0.00000 0.00005 0.00005 2.08688 R8 2.52006 -0.00006 0.00000 -0.00005 -0.00005 2.52001 R9 2.07578 -0.00029 0.00000 -0.00006 -0.00006 2.07572 R10 2.07374 0.00001 0.00000 0.00001 0.00001 2.07375 R11 2.07713 0.00005 0.00000 0.00011 0.00011 2.07724 R12 2.07595 -0.00007 0.00000 -0.00005 -0.00005 2.07590 R13 2.50580 -0.00022 0.00000 -0.00002 -0.00002 2.50578 R14 2.07511 0.00010 0.00000 0.00012 0.00012 2.07523 R15 2.07598 -0.00016 0.00000 -0.00009 -0.00009 2.07589 A1 2.11301 -0.00050 0.00000 -0.00026 -0.00026 2.11275 A2 2.00365 -0.00053 0.00000 -0.00032 -0.00032 2.00332 A3 2.16647 0.00103 0.00000 0.00058 0.00058 2.16706 A4 2.13797 -0.00045 0.00000 -0.00034 -0.00034 2.13763 A5 2.13357 0.00086 0.00000 0.00085 0.00085 2.13442 A6 2.01159 -0.00041 0.00000 -0.00050 -0.00050 2.01109 A7 2.00370 -0.00039 0.00000 -0.00025 -0.00025 2.00344 A8 2.16727 0.00077 0.00000 0.00042 0.00042 2.16768 A9 2.11197 -0.00037 0.00000 -0.00016 -0.00016 2.11181 A10 2.13801 0.00028 0.00000 0.00010 0.00010 2.13811 A11 2.13399 -0.00019 0.00000 -0.00011 -0.00011 2.13388 A12 2.01109 -0.00009 0.00000 0.00001 0.00001 2.01110 A13 0.48960 0.00004 0.00000 0.00000 0.00000 0.48960 A14 1.60394 0.00008 0.00000 0.00073 0.00073 1.60468 A15 2.47320 -0.00013 0.00000 -0.00128 -0.00128 2.47192 A16 1.99711 0.00009 0.00000 0.00002 0.00002 1.99713 A17 2.14546 -0.00013 0.00000 -0.00012 -0.00012 2.14534 A18 2.14062 0.00004 0.00000 0.00010 0.00010 2.14071 A19 2.14207 -0.00005 0.00000 0.00012 0.00012 2.14219 A20 2.14112 0.00008 0.00000 0.00004 0.00004 2.14116 A21 1.99999 -0.00004 0.00000 -0.00015 -0.00015 1.99984 A22 2.08478 -0.00020 0.00000 0.00295 0.00295 2.08773 A23 4.53430 -0.00033 0.00000 0.00288 0.00289 4.53720 D1 -0.02146 0.00048 0.00000 -0.00027 -0.00028 -0.02174 D2 3.10848 0.00064 0.00000 0.00004 0.00005 3.10853 D3 3.13171 0.00054 0.00000 -0.00005 -0.00005 3.13166 D4 -0.02154 0.00070 0.00000 0.00027 0.00027 -0.02126 D5 -0.76117 0.00048 0.00000 -0.00108 -0.00108 -0.76225 D6 2.35652 0.00078 0.00000 -0.00102 -0.00102 2.35550 D7 2.36951 0.00042 0.00000 -0.00130 -0.00130 2.36821 D8 -0.79599 0.00072 0.00000 -0.00124 -0.00124 -0.79723 D9 -1.38203 0.00001 0.00000 -0.02054 -0.02054 -1.40258 D10 0.66542 -0.00007 0.00000 -0.02127 -0.02127 0.64415 D11 -3.02582 0.00004 0.00000 -0.02214 -0.02214 -3.04796 D12 1.94839 0.00009 0.00000 0.00089 0.00088 1.94927 D13 -2.28734 0.00002 0.00000 0.00015 0.00015 -2.28719 D14 0.30460 0.00013 0.00000 -0.00071 -0.00072 0.30389 D15 -0.00357 0.00044 0.00000 0.00023 0.00023 -0.00334 D16 -3.13032 -0.00011 0.00000 0.00024 0.00024 -3.13008 D17 3.11270 0.00076 0.00000 0.00030 0.00030 3.11300 D18 -0.01404 0.00021 0.00000 0.00031 0.00031 -0.01374 D19 -2.63440 -0.00003 0.00000 0.00198 0.00197 -2.63243 D20 0.51010 -0.00009 0.00000 0.00149 0.00149 0.51158 D21 -3.13668 -0.00003 0.00000 0.00091 0.00091 -3.13576 D22 0.00782 -0.00009 0.00000 0.00042 0.00043 0.00825 D23 0.00164 -0.00003 0.00000 0.00062 0.00062 0.00227 D24 -3.13704 -0.00009 0.00000 0.00014 0.00014 -3.13691 Item Value Threshold Converged? Maximum Force 0.001029 0.000015 NO RMS Force 0.000362 0.000010 NO Maximum Displacement 0.003812 0.000060 NO RMS Displacement 0.001584 0.000040 NO Predicted change in Energy= 5.507575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567627 1.105833 -0.710611 2 1 0 -1.779072 1.604681 -1.672837 3 6 0 -0.407452 0.483532 -0.498811 4 1 0 0.375343 0.419421 -1.265221 5 1 0 -0.163578 0.007102 0.460536 6 6 0 -2.633276 1.202567 0.272821 7 1 0 -3.093877 2.202495 0.359597 8 6 0 -3.067300 0.180120 1.010745 9 1 0 -2.645129 -0.830356 0.925650 10 1 0 -3.882528 0.286744 1.737574 11 6 0 2.779718 -1.325750 0.232153 12 1 0 2.113537 -0.470503 0.413963 13 1 0 2.422440 -2.276757 0.650101 14 6 0 3.918670 -1.222118 -0.438910 15 1 0 4.579408 -2.079645 -0.623419 16 1 0 4.278445 -0.270514 -0.853332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104282 0.000000 3 C 1.333462 2.125241 0.000000 4 H 2.133984 2.492489 1.097389 0.000000 5 H 2.133108 3.116627 1.098548 1.854367 0.000000 6 C 1.453308 2.162625 2.463071 3.468528 2.750234 7 H 2.162742 2.493368 3.302814 4.225504 3.662867 8 C 2.463540 3.300079 3.073371 4.133894 2.960451 9 H 2.754485 3.664915 2.960167 3.935113 2.660031 10 H 3.467460 4.218102 4.137184 5.211895 3.942032 11 C 5.069596 5.744473 3.737093 3.326975 3.239080 12 H 4.159383 4.879911 2.845826 2.575449 2.327128 13 H 5.405006 6.173679 4.116733 3.889529 3.455348 14 C 5.965956 6.479015 4.650609 3.991566 4.357147 15 H 6.923937 7.423328 5.608402 4.932686 5.293900 16 H 6.007600 6.393861 4.759402 3.984955 4.640569 6 7 8 9 10 6 C 0.000000 7 H 1.104327 0.000000 8 C 1.333532 2.124783 0.000000 9 H 2.135205 3.117687 1.098421 0.000000 10 H 2.131868 2.488150 1.097381 1.854262 0.000000 11 C 5.974491 6.853019 6.087813 5.491386 7.017973 12 H 5.035010 5.853635 5.255524 4.799607 6.186935 13 H 6.148846 7.111810 6.025243 5.277146 6.892515 14 C 7.022369 7.844833 7.271283 6.715576 8.238473 15 H 7.974896 8.842078 8.139360 7.493616 9.098266 16 H 7.156122 7.870077 7.591958 7.170362 8.580490 11 12 13 14 15 11 C 0.000000 12 H 1.099226 0.000000 13 H 1.098518 1.847630 0.000000 14 C 1.326001 2.133265 2.130003 0.000000 15 H 2.130551 3.121861 2.512611 1.098167 0.000000 16 H 2.130254 2.516517 3.119307 1.098514 1.848348 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 -1.692059 -0.989268 0.161757 2 1 0 -1.970299 -1.994398 0.524711 3 6 0 -0.415745 -0.607178 0.105625 4 1 0 0.408116 -1.254869 0.431222 5 1 0 -0.113892 0.376070 -0.280270 6 6 0 -2.811568 -0.158051 -0.247974 7 1 0 -3.575042 -0.675970 -0.854939 8 6 0 -2.954480 1.124893 0.086601 9 1 0 -2.223995 1.656980 0.710943 10 1 0 -3.819244 1.720566 -0.232149 11 6 0 3.109913 0.618053 -0.079865 12 1 0 2.191067 0.297322 -0.590895 13 1 0 3.043545 1.605510 0.396861 14 6 0 4.207559 -0.124669 -0.037264 15 1 0 5.122235 0.196411 0.478726 16 1 0 4.275792 -1.110298 -0.517486 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9382174 0.7607344 0.7093475 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 122.2397660379 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 0.000011 0.000024 Ang= -0.01 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) = 0.753145771872E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 1.0036 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 0.000288541 -0.000029672 0.000082104 2 1 0.000013195 0.000033210 0.000014399 3 6 -0.000166162 0.000218114 0.000299482 4 1 0.000184940 0.000407563 0.000126383 5 1 -0.000008293 -0.000876672 -0.000445022 6 6 -0.000619097 -0.000024416 -0.000475853 7 1 0.000035883 0.000009756 0.000043196 8 6 0.000052823 -0.000052954 -0.000093671 9 1 0.000243640 0.000342171 0.000622712 10 1 -0.000044907 0.000030646 -0.000040618 11 6 0.000062585 -0.000447674 0.000008240 12 1 0.000073938 0.000123896 -0.000263228 13 1 0.000041204 0.000012611 -0.000072571 14 6 -0.000144595 0.000450358 0.000226315 15 1 0.000060460 -0.000039494 0.000071052 16 1 -0.000074155 -0.000157443 -0.000102919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876672 RMS 0.000260794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942715 RMS 0.000345574 Search for a saddle point. Step number 53 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 44 45 46 48 49 50 51 52 53 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.90766 0.00018 0.00469 0.01232 0.02207 Eigenvalues --- 0.03330 0.03959 0.04475 0.05833 0.06135 Eigenvalues --- 0.07751 0.08000 0.08762 0.09973 0.10062 Eigenvalues --- 0.10564 0.11413 0.11627 0.13151 0.14419 Eigenvalues --- 0.15603 0.21115 0.22948 0.24654 0.31090 Eigenvalues --- 0.33212 0.35112 0.36113 0.37605 0.38620 Eigenvalues --- 0.39596 0.46944 0.47841 0.57523 0.57731 Eigenvalues --- 0.59574 0.80570 0.85448 1.09609 1.31755 Eigenvalues --- 1.46060 30.33695 Eigenvectors required to have negative eigenvalues: D8 D6 D17 D1 D3 1 -0.36822 -0.35830 -0.35315 -0.29802 -0.28740 D2 D4 D7 D5 A22 1 -0.27056 -0.25994 -0.23172 -0.22180 0.21587 RFO step: Lambda0=3.931107898D-06 Lambda=-1.09781280D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00691039 RMS(Int)= 0.00084592 Iteration 2 RMS(Cart)= 0.00115966 RMS(Int)= 0.00009021 Iteration 3 RMS(Cart)= 0.00001727 RMS(Int)= 0.00008962 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08679 0.00000 0.00000 -0.00033 -0.00033 2.08646 R2 2.51988 0.00015 0.00000 0.00031 0.00031 2.52019 R3 2.74635 0.00030 0.00000 0.00003 0.00003 2.74638 R4 2.07376 0.00002 0.00000 -0.00030 -0.00030 2.07346 R5 2.07596 -0.00010 0.00000 0.00041 0.00046 2.07642 R6 6.12097 0.00005 0.00000 -0.00489 -0.00491 6.11606 R7 2.08688 0.00000 0.00000 -0.00024 -0.00024 2.08664 R8 2.52001 -0.00006 0.00000 0.00032 0.00032 2.52033 R9 2.07572 -0.00027 0.00000 0.00033 0.00033 2.07604 R10 2.07375 0.00001 0.00000 -0.00014 -0.00014 2.07361 R11 2.07724 0.00002 0.00000 -0.00021 -0.00019 2.07705 R12 2.07590 -0.00005 0.00000 0.00015 0.00015 2.07605 R13 2.50578 -0.00021 0.00000 0.00012 0.00012 2.50589 R14 2.07523 0.00006 0.00000 0.00031 0.00031 2.07555 R15 2.07589 -0.00012 0.00000 -0.00032 -0.00032 2.07557 A1 2.11275 -0.00046 0.00000 0.00152 0.00152 2.11427 A2 2.00332 -0.00048 0.00000 0.00158 0.00158 2.00490 A3 2.16706 0.00094 0.00000 -0.00310 -0.00310 2.16396 A4 2.13763 -0.00041 0.00000 0.00153 0.00151 2.13914 A5 2.13442 0.00077 0.00000 -0.00349 -0.00345 2.13096 A6 2.01109 -0.00036 0.00000 0.00195 0.00193 2.01302 A7 2.00344 -0.00036 0.00000 0.00128 0.00128 2.00472 A8 2.16768 0.00070 0.00000 -0.00215 -0.00215 2.16554 A9 2.11181 -0.00034 0.00000 0.00086 0.00086 2.11267 A10 2.13811 0.00027 0.00000 -0.00125 -0.00125 2.13686 A11 2.13388 -0.00018 0.00000 0.00072 0.00072 2.13460 A12 2.01110 -0.00009 0.00000 0.00053 0.00053 2.01163 A13 0.48960 0.00004 0.00000 -0.00045 -0.00052 0.48908 A14 1.60468 0.00008 0.00000 -0.00418 -0.00417 1.60051 A15 2.47192 -0.00012 0.00000 0.00664 0.00665 2.47857 A16 1.99713 0.00009 0.00000 -0.00058 -0.00060 1.99652 A17 2.14534 -0.00013 0.00000 0.00074 0.00077 2.14611 A18 2.14071 0.00003 0.00000 -0.00016 -0.00017 2.14055 A19 2.14219 -0.00006 0.00000 -0.00011 -0.00011 2.14208 A20 2.14116 0.00008 0.00000 0.00022 0.00022 2.14138 A21 1.99984 -0.00002 0.00000 -0.00012 -0.00012 1.99972 A22 2.08773 -0.00020 0.00000 -0.01486 -0.01490 2.07283 A23 4.53720 -0.00033 0.00000 -0.01514 -0.01479 4.52241 D1 -0.02174 0.00049 0.00000 0.00139 0.00117 -0.02057 D2 3.10853 0.00064 0.00000 -0.00003 0.00020 3.10872 D3 3.13166 0.00055 0.00000 0.00127 0.00105 3.13270 D4 -0.02126 0.00070 0.00000 -0.00014 0.00008 -0.02118 D5 -0.76225 0.00048 0.00000 0.00471 0.00471 -0.75753 D6 2.35550 0.00078 0.00000 0.00412 0.00412 2.35963 D7 2.36821 0.00042 0.00000 0.00483 0.00483 2.37304 D8 -0.79723 0.00073 0.00000 0.00424 0.00424 -0.79299 D9 -1.40258 0.00001 0.00000 0.11720 0.11712 -1.28545 D10 0.64415 -0.00007 0.00000 0.12131 0.12140 0.76555 D11 -3.04796 0.00004 0.00000 0.12579 0.12580 -2.92216 D12 1.94927 0.00009 0.00000 -0.00321 -0.00345 1.94583 D13 -2.28719 0.00001 0.00000 0.00091 0.00083 -2.28636 D14 0.30389 0.00012 0.00000 0.00538 0.00524 0.30912 D15 -0.00334 0.00043 0.00000 -0.00007 -0.00007 -0.00341 D16 -3.13008 -0.00012 0.00000 -0.00031 -0.00031 -3.13038 D17 3.11300 0.00076 0.00000 -0.00069 -0.00069 3.11231 D18 -0.01374 0.00021 0.00000 -0.00093 -0.00093 -0.01467 D19 -2.63243 -0.00005 0.00000 -0.00893 -0.00905 -2.64148 D20 0.51158 -0.00009 0.00000 -0.00769 -0.00781 0.50377 D21 -3.13576 -0.00005 0.00000 -0.00283 -0.00271 -3.13848 D22 0.00825 -0.00009 0.00000 -0.00159 -0.00147 0.00678 D23 0.00227 -0.00004 0.00000 -0.00210 -0.00209 0.00018 D24 -3.13691 -0.00008 0.00000 -0.00085 -0.00085 -3.13775 Item Value Threshold Converged? Maximum Force 0.000943 0.000015 NO RMS Force 0.000346 0.000010 NO Maximum Displacement 0.021759 0.000060 NO RMS Displacement 0.007973 0.000040 NO Predicted change in Energy=-3.641395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563536 1.104719 -0.710698 2 1 0 -1.770936 1.605924 -1.672377 3 6 0 -0.407318 0.475689 -0.496113 4 1 0 0.378546 0.407906 -1.258828 5 1 0 -0.172225 -0.002081 0.465040 6 6 0 -2.629006 1.204120 0.272684 7 1 0 -3.089180 2.204137 0.359110 8 6 0 -3.062831 0.181227 1.010409 9 1 0 -2.639936 -0.828985 0.923564 10 1 0 -3.877362 0.286875 1.738046 11 6 0 2.773112 -1.322457 0.227558 12 1 0 2.103936 -0.468859 0.405473 13 1 0 2.416340 -2.273554 0.645942 14 6 0 3.914824 -1.217588 -0.438726 15 1 0 4.579329 -2.073780 -0.616782 16 1 0 4.273965 -0.266442 -0.854303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104105 0.000000 3 C 1.333629 2.126142 0.000000 4 H 2.134872 2.495304 1.097229 0.000000 5 H 2.131457 3.116104 1.098793 1.855574 0.000000 6 C 1.453322 2.163560 2.461211 3.467687 2.743664 7 H 2.163516 2.494507 3.303229 4.227209 3.658859 8 C 2.462302 3.300924 3.067257 4.128426 2.947310 9 H 2.751119 3.663721 2.949956 3.924789 2.642652 10 H 3.466844 4.219942 4.131383 5.206598 3.928369 11 C 5.057472 5.730055 3.724535 3.307181 3.236480 12 H 4.143952 4.861771 2.830446 2.552564 2.324293 13 H 5.393757 6.161025 4.103130 3.869235 3.448621 14 C 5.956468 6.466992 4.642348 3.977444 4.358695 15 H 6.917115 7.414875 5.601875 4.921135 5.295238 16 H 5.998094 6.380896 4.753259 3.974000 4.645338 6 7 8 9 10 6 C 0.000000 7 H 1.104203 0.000000 8 C 1.333700 2.125336 0.000000 9 H 2.134779 3.117733 1.098595 0.000000 10 H 2.132374 2.489697 1.097305 1.854656 0.000000 11 C 5.963934 6.842561 6.077183 5.479874 7.007163 12 H 5.021676 5.840849 5.242523 4.785648 6.174368 13 H 6.139142 7.102306 6.014990 5.265907 6.881800 14 C 7.013736 7.835868 7.262531 6.706096 8.229211 15 H 7.968430 8.835100 8.132369 7.485985 9.090300 16 H 7.147284 7.860792 7.583281 7.160956 8.571498 11 12 13 14 15 11 C 0.000000 12 H 1.099127 0.000000 13 H 1.098598 1.847254 0.000000 14 C 1.326061 2.133678 2.130029 0.000000 15 H 2.130685 3.122235 2.512550 1.098334 0.000000 16 H 2.130294 2.517347 3.119296 1.098347 1.848279 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 -1.687571 -0.989620 0.162178 2 1 0 -1.962259 -1.996502 0.522430 3 6 0 -0.413249 -0.599883 0.109512 4 1 0 0.414740 -1.242410 0.434327 5 1 0 -0.119938 0.386935 -0.274553 6 6 0 -2.808237 -0.160891 -0.249479 7 1 0 -3.571205 -0.679788 -0.856019 8 6 0 -2.951315 1.122234 0.084995 9 1 0 -2.220186 1.653325 0.709737 10 1 0 -3.815521 1.718512 -0.233876 11 6 0 3.102490 0.615261 -0.078022 12 1 0 2.181715 0.292571 -0.584110 13 1 0 3.036243 1.603179 0.397946 14 6 0 4.202282 -0.124649 -0.040218 15 1 0 5.119499 0.200365 0.469112 16 1 0 4.270508 -1.110894 -0.518790 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9756818 0.7630316 0.7115795 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 122.3053751904 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 -0.000049 -0.000162 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) = 0.753108595410E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 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 0.000505248 -0.000011912 0.000120020 2 1 0.000019703 0.000046685 0.000016559 3 6 -0.000313703 0.000335045 0.000442287 4 1 0.000171435 0.000359116 0.000108019 5 1 0.000199038 -0.000918888 -0.000619862 6 6 -0.000896256 -0.000207321 -0.000511049 7 1 0.000060052 0.000018644 0.000058209 8 6 0.000103252 0.000011025 -0.000135328 9 1 0.000155740 0.000394176 0.000690337 10 1 -0.000050413 0.000042252 -0.000042163 11 6 0.000175126 -0.000578285 0.000022529 12 1 0.000056514 0.000199700 -0.000339412 13 1 0.000082649 0.000031979 -0.000074003 14 6 -0.000169520 0.000316681 0.000370242 15 1 -0.000050768 0.000021884 0.000022683 16 1 -0.000048098 -0.000060783 -0.000129068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918888 RMS 0.000314671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418140 RMS 0.000431295 Search for a saddle point. Step number 54 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 45 46 49 50 51 52 53 54 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.89373 0.00011 0.00454 0.01179 0.02206 Eigenvalues --- 0.03262 0.03953 0.04362 0.05816 0.06114 Eigenvalues --- 0.07681 0.07958 0.08759 0.09950 0.10048 Eigenvalues --- 0.10583 0.11413 0.11624 0.13078 0.14398 Eigenvalues --- 0.15541 0.21126 0.22941 0.24473 0.31296 Eigenvalues --- 0.33341 0.35130 0.36101 0.37599 0.38621 Eigenvalues --- 0.39599 0.47240 0.48825 0.57511 0.57684 Eigenvalues --- 0.59735 0.80564 0.85087 1.09526 1.31075 Eigenvalues --- 1.45636 30.14811 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 -0.36328 -0.36218 -0.35497 -0.29977 -0.29085 D2 D4 D7 A22 D5 1 -0.27303 -0.26411 -0.22185 0.21818 -0.21354 RFO step: Lambda0=3.769237902D-06 Lambda=-4.45562255D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219060 RMS(Int)= 0.00005929 Iteration 2 RMS(Cart)= 0.00013007 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08646 0.00000 0.00000 -0.00005 -0.00005 2.08640 R2 2.52019 0.00020 0.00000 -0.00002 -0.00002 2.52017 R3 2.74638 0.00052 0.00000 0.00020 0.00020 2.74658 R4 2.07346 0.00003 0.00000 0.00004 0.00004 2.07350 R5 2.07642 -0.00017 0.00000 -0.00011 -0.00011 2.07631 R6 6.11606 0.00008 0.00000 -0.00132 -0.00132 6.11474 R7 2.08664 0.00000 0.00000 -0.00007 -0.00007 2.08657 R8 2.52033 -0.00013 0.00000 -0.00003 -0.00003 2.52030 R9 2.07604 -0.00036 0.00000 0.00010 0.00010 2.07614 R10 2.07361 0.00001 0.00000 0.00000 0.00000 2.07360 R11 2.07705 0.00008 0.00000 -0.00010 -0.00010 2.07695 R12 2.07605 -0.00008 0.00000 0.00001 0.00001 2.07606 R13 2.50589 -0.00034 0.00000 -0.00004 -0.00004 2.50585 R14 2.07555 -0.00005 0.00000 -0.00032 -0.00032 2.07523 R15 2.07557 -0.00002 0.00000 0.00030 0.00030 2.07587 A1 2.11427 -0.00070 0.00000 0.00011 0.00011 2.11439 A2 2.00490 -0.00072 0.00000 0.00027 0.00027 2.00517 A3 2.16396 0.00142 0.00000 -0.00038 -0.00038 2.16358 A4 2.13914 -0.00060 0.00000 0.00001 0.00001 2.13915 A5 2.13096 0.00116 0.00000 0.00028 0.00028 2.13124 A6 2.01302 -0.00056 0.00000 -0.00028 -0.00028 2.01274 A7 2.00472 -0.00053 0.00000 0.00024 0.00024 2.00496 A8 2.16554 0.00104 0.00000 -0.00060 -0.00060 2.16494 A9 2.11267 -0.00050 0.00000 0.00036 0.00036 2.11303 A10 2.13686 0.00040 0.00000 -0.00020 -0.00020 2.13667 A11 2.13460 -0.00025 0.00000 0.00008 0.00008 2.13468 A12 2.01163 -0.00014 0.00000 0.00012 0.00012 2.01176 A13 0.48908 0.00004 0.00000 0.00027 0.00025 0.48933 A14 1.60051 0.00011 0.00000 -0.00071 -0.00071 1.59980 A15 2.47857 -0.00017 0.00000 0.00079 0.00079 2.47936 A16 1.99652 0.00013 0.00000 -0.00005 -0.00005 1.99647 A17 2.14611 -0.00017 0.00000 0.00027 0.00027 2.14638 A18 2.14055 0.00005 0.00000 -0.00022 -0.00022 2.14032 A19 2.14208 -0.00007 0.00000 -0.00030 -0.00030 2.14178 A20 2.14138 0.00007 0.00000 0.00002 0.00002 2.14140 A21 1.99972 0.00000 0.00000 0.00027 0.00027 2.00000 A22 2.07283 -0.00020 0.00000 -0.00287 -0.00287 2.06995 A23 4.52241 -0.00032 0.00000 -0.00303 -0.00299 4.51942 D1 -0.02057 0.00044 0.00000 -0.00126 -0.00128 -0.02186 D2 3.10872 0.00065 0.00000 -0.00028 -0.00026 3.10847 D3 3.13270 0.00049 0.00000 -0.00141 -0.00143 3.13127 D4 -0.02118 0.00071 0.00000 -0.00043 -0.00041 -0.02159 D5 -0.75753 0.00046 0.00000 0.00138 0.00138 -0.75615 D6 2.35963 0.00079 0.00000 0.00125 0.00125 2.36087 D7 2.37304 0.00041 0.00000 0.00152 0.00152 2.37456 D8 -0.79299 0.00073 0.00000 0.00139 0.00139 -0.79160 D9 -1.28545 -0.00001 0.00000 0.04310 0.04309 -1.24236 D10 0.76555 -0.00006 0.00000 0.04330 0.04330 0.80885 D11 -2.92216 0.00006 0.00000 0.04312 0.04312 -2.87904 D12 1.94583 0.00006 0.00000 0.00086 0.00083 1.94665 D13 -2.28636 0.00002 0.00000 0.00105 0.00104 -2.28532 D14 0.30912 0.00013 0.00000 0.00087 0.00085 0.30998 D15 -0.00341 0.00042 0.00000 -0.00035 -0.00035 -0.00376 D16 -3.13038 -0.00013 0.00000 -0.00047 -0.00047 -3.13086 D17 3.11231 0.00077 0.00000 -0.00049 -0.00049 3.11181 D18 -0.01467 0.00022 0.00000 -0.00062 -0.00062 -0.01529 D19 -2.64148 -0.00001 0.00000 -0.00013 -0.00014 -2.64163 D20 0.50377 -0.00009 0.00000 0.00021 0.00020 0.50397 D21 -3.13848 0.00001 0.00000 -0.00025 -0.00024 -3.13871 D22 0.00678 -0.00008 0.00000 0.00009 0.00011 0.00689 D23 0.00018 0.00000 0.00000 -0.00096 -0.00096 -0.00078 D24 -3.13775 -0.00008 0.00000 -0.00062 -0.00062 -3.13837 Item Value Threshold Converged? Maximum Force 0.001418 0.000015 NO RMS Force 0.000431 0.000010 NO Maximum Displacement 0.007726 0.000060 NO RMS Displacement 0.002305 0.000040 NO Predicted change in Energy=-3.574554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561947 1.104463 -0.709934 2 1 0 -1.767372 1.606476 -1.671582 3 6 0 -0.407026 0.473503 -0.494106 4 1 0 0.379293 0.403818 -1.256208 5 1 0 -0.173620 -0.004957 0.467051 6 6 0 -2.628416 1.204649 0.272442 7 1 0 -3.088419 2.204755 0.358243 8 6 0 -3.062932 0.181687 1.009639 9 1 0 -2.640091 -0.828587 0.922623 10 1 0 -3.877776 0.287304 1.736928 11 6 0 2.772527 -1.321395 0.227298 12 1 0 2.102701 -0.468310 0.404917 13 1 0 2.416595 -2.272564 0.646247 14 6 0 3.913702 -1.216396 -0.439845 15 1 0 4.578500 -2.072314 -0.617085 16 1 0 4.272003 -0.265279 -0.856628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104076 0.000000 3 C 1.333617 2.126175 0.000000 4 H 2.134885 2.495415 1.097248 0.000000 5 H 2.131562 3.116169 1.098737 1.855379 0.000000 6 C 1.453429 2.163814 2.461045 3.467624 2.743546 7 H 2.163738 2.494653 3.303574 4.227867 3.659333 8 C 2.461991 3.301128 3.065981 4.127023 2.945736 9 H 2.750330 3.663478 2.947734 3.922092 2.639960 10 H 3.466691 4.220422 4.130168 5.205293 3.926675 11 C 5.054786 5.726156 3.721779 3.302229 3.235781 12 H 4.140791 4.857371 2.827363 2.547563 2.323832 13 H 5.391876 6.158317 4.100503 3.864317 3.447226 14 C 5.953324 6.462227 4.639762 3.972856 4.358468 15 H 6.914161 7.410503 5.599266 4.916609 5.294522 16 H 5.994387 6.375081 4.750845 3.969955 4.645800 6 7 8 9 10 6 C 0.000000 7 H 1.104164 0.000000 8 C 1.333684 2.125505 0.000000 9 H 2.134695 3.117802 1.098645 0.000000 10 H 2.132403 2.490076 1.097304 1.854770 0.000000 11 C 5.962644 6.841168 6.076504 5.479304 7.006671 12 H 5.019941 5.839108 5.241369 4.784547 6.173436 13 H 6.138638 7.101726 6.015033 5.266073 6.881978 14 C 7.011998 7.833960 7.261478 6.705141 8.228401 15 H 7.966768 8.833246 8.131313 7.485026 9.089433 16 H 7.145017 7.858294 7.581820 7.159615 8.570343 11 12 13 14 15 11 C 0.000000 12 H 1.099077 0.000000 13 H 1.098603 1.847187 0.000000 14 C 1.326041 2.133771 2.129886 0.000000 15 H 2.130352 3.122002 2.511960 1.098165 0.000000 16 H 2.130423 2.517655 3.119353 1.098504 1.848431 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 -1.685891 -0.989361 0.161969 2 1 0 -1.958767 -1.996964 0.521495 3 6 0 -0.412357 -0.597010 0.109954 4 1 0 0.416761 -1.237614 0.435754 5 1 0 -0.120625 0.390425 -0.273566 6 6 0 -2.807847 -0.162122 -0.249550 7 1 0 -3.570555 -0.681965 -0.855535 8 6 0 -2.951744 1.120875 0.085004 9 1 0 -2.220707 1.652290 0.709667 10 1 0 -3.816336 1.716665 -0.233728 11 6 0 3.101460 0.615076 -0.078689 12 1 0 2.180302 0.292217 -0.583862 13 1 0 3.035808 1.603510 0.396301 14 6 0 4.200923 -0.125240 -0.039986 15 1 0 5.118217 0.200541 0.468349 16 1 0 4.268639 -1.112410 -0.517083 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9906436 0.7634193 0.7120035 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 122.3188334832 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 -0.000014 -0.000076 Ang= 0.02 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) = 0.753103921253E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0036 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 0.000444517 0.000014816 0.000194684 2 1 0.000008524 0.000040831 0.000014873 3 6 -0.000283211 0.000274627 0.000349386 4 1 0.000183161 0.000406887 0.000115072 5 1 0.000182876 -0.000919124 -0.000574752 6 6 -0.000815189 -0.000200497 -0.000611212 7 1 0.000064664 0.000020555 0.000073833 8 6 0.000079735 -0.000018034 -0.000093155 9 1 0.000139574 0.000417512 0.000710658 10 1 -0.000056569 0.000033762 -0.000053887 11 6 0.000129397 -0.000620457 -0.000009485 12 1 0.000053452 0.000232129 -0.000333855 13 1 0.000085842 0.000034620 -0.000041914 14 6 -0.000173455 0.000490202 0.000373282 15 1 0.000032550 -0.000049819 -0.000027799 16 1 -0.000075868 -0.000158009 -0.000085726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919124 RMS 0.000315520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474223 RMS 0.000440368 Search for a saddle point. Step number 55 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 45 46 49 50 51 52 53 54 55 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.89064 0.00001 0.00469 0.01123 0.02210 Eigenvalues --- 0.03190 0.03956 0.04318 0.05813 0.06079 Eigenvalues --- 0.07661 0.07945 0.08750 0.09934 0.10047 Eigenvalues --- 0.10584 0.11414 0.11622 0.12986 0.14387 Eigenvalues --- 0.15493 0.21065 0.22909 0.24395 0.31339 Eigenvalues --- 0.33421 0.35104 0.36077 0.37548 0.38585 Eigenvalues --- 0.39595 0.47235 0.49240 0.57479 0.57674 Eigenvalues --- 0.59795 0.80539 0.84968 1.09492 1.30801 Eigenvalues --- 1.45403 30.03469 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 -0.36332 -0.36259 -0.35542 -0.29799 -0.28952 D2 D4 A22 D7 D5 1 -0.27530 -0.26683 0.22204 -0.22080 -0.21290 RFO step: Lambda0=3.893079468D-06 Lambda=-4.55040657D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380570 RMS(Int)= 0.00023027 Iteration 2 RMS(Cart)= 0.00027948 RMS(Int)= 0.00003390 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08640 0.00000 0.00000 -0.00002 -0.00002 2.08638 R2 2.52017 0.00022 0.00000 -0.00012 -0.00012 2.52005 R3 2.74658 0.00047 0.00000 -0.00001 -0.00001 2.74658 R4 2.07350 0.00003 0.00000 0.00009 0.00009 2.07359 R5 2.07631 -0.00013 0.00000 -0.00030 -0.00028 2.07603 R6 6.11474 0.00008 0.00000 -0.00336 -0.00337 6.11137 R7 2.08657 0.00000 0.00000 -0.00005 -0.00005 2.08652 R8 2.52030 -0.00007 0.00000 0.00002 0.00002 2.52032 R9 2.07614 -0.00039 0.00000 0.00033 0.00033 2.07646 R10 2.07360 0.00001 0.00000 -0.00007 -0.00007 2.07354 R11 2.07695 0.00011 0.00000 0.00005 0.00005 2.07701 R12 2.07606 -0.00007 0.00000 -0.00004 -0.00004 2.07602 R13 2.50585 -0.00029 0.00000 0.00000 0.00000 2.50586 R14 2.07523 0.00006 0.00000 0.00052 0.00052 2.07575 R15 2.07587 -0.00013 0.00000 -0.00032 -0.00032 2.07555 A1 2.11439 -0.00072 0.00000 0.00020 0.00020 2.11459 A2 2.00517 -0.00075 0.00000 0.00014 0.00014 2.00531 A3 2.16358 0.00147 0.00000 -0.00035 -0.00035 2.16323 A4 2.13915 -0.00060 0.00000 -0.00032 -0.00031 2.13884 A5 2.13124 0.00114 0.00000 0.00106 0.00105 2.13229 A6 2.01274 -0.00053 0.00000 -0.00072 -0.00072 2.01202 A7 2.00496 -0.00057 0.00000 0.00034 0.00034 2.00530 A8 2.16494 0.00112 0.00000 -0.00058 -0.00058 2.16436 A9 2.11303 -0.00055 0.00000 0.00023 0.00023 2.11326 A10 2.13667 0.00042 0.00000 -0.00063 -0.00063 2.13604 A11 2.13468 -0.00026 0.00000 0.00033 0.00033 2.13501 A12 2.01176 -0.00016 0.00000 0.00030 0.00030 2.01205 A13 0.48933 0.00004 0.00000 0.00068 0.00063 0.48996 A14 1.59980 0.00011 0.00000 -0.00162 -0.00162 1.59818 A15 2.47936 -0.00017 0.00000 0.00156 0.00157 2.48093 A16 1.99647 0.00013 0.00000 -0.00018 -0.00019 1.99628 A17 2.14638 -0.00019 0.00000 0.00017 0.00018 2.14656 A18 2.14032 0.00006 0.00000 0.00001 0.00001 2.14033 A19 2.14178 -0.00002 0.00000 0.00016 0.00016 2.14194 A20 2.14140 0.00005 0.00000 0.00024 0.00024 2.14164 A21 2.00000 -0.00003 0.00000 -0.00040 -0.00040 1.99960 A22 2.06995 -0.00021 0.00000 -0.00396 -0.00395 2.06600 A23 4.51942 -0.00027 0.00000 -0.00709 -0.00695 4.51246 D1 -0.02186 0.00045 0.00000 -0.00218 -0.00227 -0.02413 D2 3.10847 0.00067 0.00000 -0.00073 -0.00064 3.10783 D3 3.13127 0.00051 0.00000 -0.00140 -0.00149 3.12978 D4 -0.02159 0.00073 0.00000 0.00005 0.00014 -0.02145 D5 -0.75615 0.00046 0.00000 0.00109 0.00109 -0.75506 D6 2.36087 0.00079 0.00000 0.00090 0.00090 2.36177 D7 2.37456 0.00040 0.00000 0.00036 0.00036 2.37492 D8 -0.79160 0.00073 0.00000 0.00016 0.00016 -0.79144 D9 -1.24236 -0.00002 0.00000 0.09736 0.09733 -1.14503 D10 0.80885 -0.00005 0.00000 0.09810 0.09813 0.90698 D11 -2.87904 0.00007 0.00000 0.09871 0.09872 -2.78032 D12 1.94665 0.00004 0.00000 0.00014 0.00005 1.94670 D13 -2.28532 0.00000 0.00000 0.00088 0.00085 -2.28447 D14 0.30998 0.00013 0.00000 0.00149 0.00143 0.31141 D15 -0.00376 0.00043 0.00000 0.00019 0.00019 -0.00357 D16 -3.13086 -0.00011 0.00000 0.00012 0.00012 -3.13074 D17 3.11181 0.00078 0.00000 -0.00002 -0.00002 3.11180 D18 -0.01529 0.00023 0.00000 -0.00009 -0.00009 -0.01538 D19 -2.64163 -0.00002 0.00000 0.00097 0.00092 -2.64070 D20 0.50397 -0.00011 0.00000 0.00044 0.00040 0.50437 D21 -3.13871 0.00002 0.00000 0.00098 0.00102 -3.13769 D22 0.00689 -0.00007 0.00000 0.00045 0.00050 0.00738 D23 -0.00078 0.00003 0.00000 0.00021 0.00021 -0.00057 D24 -3.13837 -0.00007 0.00000 -0.00032 -0.00032 -3.13869 Item Value Threshold Converged? Maximum Force 0.001474 0.000015 NO RMS Force 0.000440 0.000010 NO Maximum Displacement 0.013190 0.000060 NO RMS Displacement 0.004038 0.000040 NO Predicted change in Energy=-3.959506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559600 1.103333 -0.708433 2 1 0 -1.762027 1.607117 -1.669780 3 6 0 -0.406779 0.469192 -0.491099 4 1 0 0.379871 0.396838 -1.252680 5 1 0 -0.175275 -0.010806 0.469581 6 6 0 -2.627111 1.205552 0.272597 7 1 0 -3.085137 2.206529 0.358510 8 6 0 -3.064586 0.182752 1.008287 9 1 0 -2.643080 -0.828193 0.920412 10 1 0 -3.880093 0.288940 1.734696 11 6 0 2.772185 -1.319371 0.226919 12 1 0 2.101041 -0.466992 0.403113 13 1 0 2.417714 -2.270192 0.647836 14 6 0 3.912646 -1.214233 -0.441427 15 1 0 4.578445 -2.069849 -0.618067 16 1 0 4.269508 -0.263764 -0.860465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104067 0.000000 3 C 1.333554 2.126231 0.000000 4 H 2.134687 2.495291 1.097297 0.000000 5 H 2.131989 3.116460 1.098589 1.854870 0.000000 6 C 1.453426 2.163898 2.460758 3.467338 2.744054 7 H 2.163947 2.494769 3.303599 4.228143 3.660082 8 C 2.461621 3.301139 3.064987 4.125784 2.945469 9 H 2.749155 3.662797 2.945609 3.919345 2.638452 10 H 3.466525 4.220693 4.129232 5.204166 3.926326 11 C 5.050618 5.720216 3.717569 3.295110 3.233999 12 H 4.135426 4.849959 2.822272 2.539740 2.322528 13 H 5.388800 6.154275 4.096237 3.857176 3.443863 14 C 5.948772 6.455291 4.636143 3.966633 4.357668 15 H 6.910344 7.404577 5.596009 4.910733 5.293439 16 H 5.989205 6.366679 4.747770 3.964783 4.646408 6 7 8 9 10 6 C 0.000000 7 H 1.104139 0.000000 8 C 1.333696 2.125630 0.000000 9 H 2.134488 3.117801 1.098817 0.000000 10 H 2.132575 2.490581 1.097268 1.855059 0.000000 11 C 5.960682 6.837946 6.077402 5.481540 7.008057 12 H 5.016957 5.834907 5.241384 4.785890 6.174018 13 H 6.137741 7.099725 6.016849 5.269278 6.884242 14 C 7.009538 7.830100 7.261888 6.706801 8.229327 15 H 7.965022 8.830152 8.132353 7.487259 9.090998 16 H 7.141854 7.853601 7.581593 7.160585 8.570667 11 12 13 14 15 11 C 0.000000 12 H 1.099104 0.000000 13 H 1.098582 1.847079 0.000000 14 C 1.326043 2.133901 2.129875 0.000000 15 H 2.130679 3.122418 2.512252 1.098439 0.000000 16 H 2.130419 2.517972 3.119274 1.098333 1.848280 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 -1.683064 -0.988551 0.161838 2 1 0 -1.953269 -1.997456 0.519697 3 6 0 -0.410787 -0.592155 0.111365 4 1 0 0.419733 -1.230113 0.438941 5 1 0 -0.120743 0.396123 -0.270838 6 6 0 -2.806898 -0.164220 -0.250378 7 1 0 -3.567803 -0.685566 -0.857291 8 6 0 -2.954066 1.118164 0.085146 9 1 0 -2.224230 1.650297 0.710905 10 1 0 -3.819648 1.712460 -0.233563 11 6 0 3.100203 0.614776 -0.079918 12 1 0 2.178292 0.290820 -0.583071 13 1 0 3.035218 1.604474 0.392476 14 6 0 4.199373 -0.125907 -0.039837 15 1 0 5.117320 0.200677 0.467394 16 1 0 4.266563 -1.114359 -0.513949 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0179950 0.7637764 0.7124985 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 122.3355503697 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000334 -0.000010 -0.000170 Ang= 0.04 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) = 0.753101894610E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 1.0036 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 0.000419101 0.000130942 0.000281102 2 1 0.000001297 0.000002382 0.000002137 3 6 -0.000169708 0.000154626 0.000131443 4 1 0.000208964 0.000468437 0.000119099 5 1 0.000121599 -0.000915505 -0.000463990 6 6 -0.000862958 -0.000204047 -0.000609024 7 1 0.000069789 0.000020554 0.000074502 8 6 0.000136257 -0.000109516 -0.000109979 9 1 0.000069522 0.000493624 0.000750407 10 1 -0.000056261 0.000034035 -0.000052981 11 6 0.000119133 -0.000630473 -0.000063881 12 1 0.000097405 0.000238385 -0.000315618 13 1 0.000095554 0.000017750 -0.000024465 14 6 -0.000111621 0.000274552 0.000351172 15 1 -0.000083840 0.000073091 0.000041293 16 1 -0.000054233 -0.000048836 -0.000111219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915505 RMS 0.000307932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540486 RMS 0.000450885 Search for a saddle point. Step number 56 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 45 46 49 50 52 53 54 55 56 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.89357 0.00001 0.00497 0.01123 0.02186 Eigenvalues --- 0.03147 0.03948 0.04291 0.05808 0.06058 Eigenvalues --- 0.07634 0.07931 0.08749 0.09934 0.10042 Eigenvalues --- 0.10590 0.11416 0.11621 0.12969 0.14385 Eigenvalues --- 0.15479 0.21085 0.22879 0.24281 0.31376 Eigenvalues --- 0.33504 0.35107 0.36072 0.37538 0.38580 Eigenvalues --- 0.39594 0.47193 0.50313 0.57495 0.57654 Eigenvalues --- 0.59980 0.80490 0.84663 1.09397 1.30086 Eigenvalues --- 1.44971 29.68968 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D2 1 -0.36318 -0.36154 -0.35571 -0.29004 -0.28209 D3 D4 A22 D7 D5 1 -0.28202 -0.27406 0.22747 -0.22087 -0.21340 RFO step: Lambda0=3.885326375D-06 Lambda=-3.85803941D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149022 RMS(Int)= 0.00009152 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08638 0.00000 0.00000 0.00007 0.00007 2.08646 R2 2.52005 0.00031 0.00000 -0.00002 -0.00002 2.52003 R3 2.74658 0.00052 0.00000 0.00001 0.00001 2.74659 R4 2.07359 0.00004 0.00000 0.00004 0.00004 2.07363 R5 2.07603 -0.00003 0.00000 -0.00004 -0.00004 2.07599 R6 6.11137 0.00009 0.00000 0.00033 0.00033 6.11170 R7 2.08652 0.00000 0.00000 0.00004 0.00004 2.08656 R8 2.52032 -0.00005 0.00000 -0.00007 -0.00007 2.52025 R9 2.07646 -0.00049 0.00000 -0.00022 -0.00022 2.07624 R10 2.07354 0.00001 0.00000 0.00004 0.00004 2.07357 R11 2.07701 0.00009 0.00000 0.00007 0.00007 2.07708 R12 2.07602 -0.00006 0.00000 -0.00005 -0.00005 2.07597 R13 2.50586 -0.00033 0.00000 -0.00002 -0.00002 2.50584 R14 2.07575 -0.00011 0.00000 -0.00047 -0.00047 2.07528 R15 2.07555 -0.00002 0.00000 0.00035 0.00035 2.07590 A1 2.11459 -0.00076 0.00000 -0.00043 -0.00043 2.11417 A2 2.00531 -0.00078 0.00000 -0.00034 -0.00034 2.00497 A3 2.16323 0.00154 0.00000 0.00076 0.00076 2.16398 A4 2.13884 -0.00056 0.00000 -0.00022 -0.00022 2.13861 A5 2.13229 0.00103 0.00000 0.00054 0.00054 2.13283 A6 2.01202 -0.00046 0.00000 -0.00032 -0.00032 2.01170 A7 2.00530 -0.00061 0.00000 -0.00030 -0.00030 2.00500 A8 2.16436 0.00121 0.00000 0.00042 0.00042 2.16478 A9 2.11326 -0.00059 0.00000 -0.00012 -0.00012 2.11314 A10 2.13604 0.00049 0.00000 0.00030 0.00030 2.13634 A11 2.13501 -0.00029 0.00000 -0.00022 -0.00022 2.13479 A12 2.01205 -0.00019 0.00000 -0.00008 -0.00008 2.01198 A13 0.48996 0.00004 0.00000 0.00032 0.00032 0.49028 A14 1.59818 0.00011 0.00000 0.00065 0.00065 1.59884 A15 2.48093 -0.00016 0.00000 -0.00102 -0.00102 2.47991 A16 1.99628 0.00014 0.00000 0.00028 0.00028 1.99656 A17 2.14656 -0.00020 0.00000 -0.00031 -0.00031 2.14625 A18 2.14033 0.00006 0.00000 0.00003 0.00003 2.14036 A19 2.14194 -0.00005 0.00000 0.00002 0.00002 2.14195 A20 2.14164 0.00005 0.00000 -0.00012 -0.00012 2.14153 A21 1.99960 0.00001 0.00000 0.00010 0.00010 1.99970 A22 2.06600 -0.00020 0.00000 0.00277 0.00277 2.06877 A23 4.51246 -0.00020 0.00000 0.00158 0.00159 4.51405 D1 -0.02413 0.00046 0.00000 -0.00007 -0.00007 -0.02420 D2 3.10783 0.00071 0.00000 -0.00026 -0.00026 3.10757 D3 3.12978 0.00051 0.00000 0.00010 0.00009 3.12987 D4 -0.02145 0.00076 0.00000 -0.00010 -0.00009 -0.02154 D5 -0.75506 0.00045 0.00000 -0.00109 -0.00109 -0.75614 D6 2.36177 0.00078 0.00000 -0.00104 -0.00104 2.36073 D7 2.37492 0.00041 0.00000 -0.00124 -0.00124 2.37368 D8 -0.79144 0.00074 0.00000 -0.00120 -0.00120 -0.79263 D9 -1.14503 -0.00004 0.00000 -0.01038 -0.01038 -1.15541 D10 0.90698 -0.00004 0.00000 -0.01089 -0.01089 0.89610 D11 -2.78032 0.00007 0.00000 -0.01133 -0.01133 -2.79166 D12 1.94670 -0.00001 0.00000 0.00020 0.00019 1.94690 D13 -2.28447 -0.00001 0.00000 -0.00031 -0.00031 -2.28478 D14 0.31141 0.00010 0.00000 -0.00075 -0.00076 0.31065 D15 -0.00357 0.00043 0.00000 -0.00002 -0.00002 -0.00359 D16 -3.13074 -0.00012 0.00000 -0.00019 -0.00019 -3.13093 D17 3.11180 0.00078 0.00000 0.00003 0.00003 3.11182 D18 -0.01538 0.00023 0.00000 -0.00014 -0.00014 -0.01552 D19 -2.64070 -0.00005 0.00000 0.00150 0.00150 -2.63920 D20 0.50437 -0.00013 0.00000 0.00138 0.00137 0.50574 D21 -3.13769 0.00001 0.00000 0.00032 0.00032 -3.13737 D22 0.00738 -0.00006 0.00000 0.00020 0.00020 0.00758 D23 -0.00057 0.00003 0.00000 0.00052 0.00052 -0.00006 D24 -3.13869 -0.00004 0.00000 0.00039 0.00039 -3.13829 Item Value Threshold Converged? Maximum Force 0.001540 0.000015 NO RMS Force 0.000451 0.000010 NO Maximum Displacement 0.004443 0.000060 NO RMS Displacement 0.001488 0.000040 NO Predicted change in Energy= 1.312170D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560348 1.103331 -0.708275 2 1 0 -1.763437 1.607103 -1.669533 3 6 0 -0.406966 0.469867 -0.492006 4 1 0 0.378976 0.398257 -1.254422 5 1 0 -0.173778 -0.010171 0.468221 6 6 0 -2.627675 1.205396 0.272978 7 1 0 -3.084991 2.206676 0.359428 8 6 0 -3.065888 0.182677 1.008276 9 1 0 -2.645431 -0.828561 0.920220 10 1 0 -3.881196 0.289492 1.734846 11 6 0 2.773535 -1.319884 0.227671 12 1 0 2.102822 -0.467175 0.404147 13 1 0 2.419240 -2.270595 0.648921 14 6 0 3.913596 -1.214894 -0.441361 15 1 0 4.578872 -2.070460 -0.618667 16 1 0 4.270392 -0.264207 -0.860443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104105 0.000000 3 C 1.333544 2.126003 0.000000 4 H 2.134568 2.494706 1.097319 0.000000 5 H 2.132277 3.116501 1.098567 1.854683 0.000000 6 C 1.453431 2.163707 2.461251 3.467618 2.745420 7 H 2.163769 2.494529 3.303523 4.227760 3.660793 8 C 2.461869 3.300913 3.066462 4.127149 2.948415 9 H 2.749838 3.662949 2.948055 3.921886 2.642562 10 H 3.466628 4.220284 4.130579 5.205441 3.929260 11 C 5.052773 5.722827 3.719776 3.298867 3.234172 12 H 4.137969 4.852910 2.824920 2.543909 2.322900 13 H 5.390962 6.156829 4.098693 3.861109 3.444693 14 C 5.950586 6.457614 4.637698 3.969492 4.357215 15 H 6.911657 7.406326 5.597132 4.913031 5.292806 16 H 5.990897 6.368949 4.748925 3.967014 4.645485 6 7 8 9 10 6 C 0.000000 7 H 1.104161 0.000000 8 C 1.333659 2.125544 0.000000 9 H 2.134531 3.117750 1.098700 0.000000 10 H 2.132429 2.490243 1.097288 1.854932 0.000000 11 C 5.962564 6.839321 6.079959 5.485090 7.010501 12 H 5.019193 5.836513 5.244315 4.789868 6.176712 13 H 6.139641 7.101149 6.019494 5.272945 6.886855 14 C 7.011156 7.831260 7.264148 6.709992 8.231515 15 H 7.966215 8.830932 8.134244 7.490063 9.092917 16 H 7.143368 7.854617 7.583721 7.163649 8.572660 11 12 13 14 15 11 C 0.000000 12 H 1.099142 0.000000 13 H 1.098557 1.847257 0.000000 14 C 1.326034 2.133746 2.129864 0.000000 15 H 2.130468 3.122098 2.512139 1.098191 0.000000 16 H 2.130499 2.517686 3.119380 1.098516 1.848287 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 -1.683796 -0.988372 0.161705 2 1 0 -1.954687 -1.997129 0.519580 3 6 0 -0.411100 -0.593333 0.111437 4 1 0 0.418542 -1.232350 0.439251 5 1 0 -0.119358 0.394406 -0.270805 6 6 0 -2.807373 -0.163718 -0.250588 7 1 0 -3.567735 -0.684884 -0.858377 8 6 0 -2.955205 1.118406 0.085492 9 1 0 -2.226268 1.650667 0.711983 10 1 0 -3.820776 1.712444 -0.233799 11 6 0 3.101632 0.615262 -0.080250 12 1 0 2.180017 0.291318 -0.584034 13 1 0 3.036756 1.605057 0.391900 14 6 0 4.200503 -0.125811 -0.039505 15 1 0 5.117979 0.200242 0.468382 16 1 0 4.267559 -1.114378 -0.513822 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0121785 0.7632840 0.7120480 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 122.3223595195 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000014 0.000010 Ang= -0.01 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) = 0.753104463260E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 1.0036 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 0.000406360 0.000124667 0.000257265 2 1 -0.000007132 -0.000001779 -0.000000543 3 6 -0.000178713 0.000160885 0.000150979 4 1 0.000205180 0.000469508 0.000117915 5 1 0.000081260 -0.000911954 -0.000449966 6 6 -0.000786976 -0.000180130 -0.000621944 7 1 0.000066231 0.000019437 0.000077451 8 6 0.000110862 -0.000067003 -0.000080199 9 1 0.000108375 0.000433991 0.000731276 10 1 -0.000062630 0.000025756 -0.000058151 11 6 0.000106521 -0.000570239 -0.000053351 12 1 0.000092467 0.000203200 -0.000302044 13 1 0.000076208 0.000014336 -0.000029157 14 6 -0.000153981 0.000476268 0.000315135 15 1 0.000028108 -0.000043834 0.000019093 16 1 -0.000092139 -0.000153107 -0.000073760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911954 RMS 0.000300614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416668 RMS 0.000429416 Search for a saddle point. Step number 57 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 45 46 49 50 52 53 54 55 56 57 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.87832 0.00057 0.00494 0.01127 0.02150 Eigenvalues --- 0.03145 0.03951 0.04289 0.05794 0.06025 Eigenvalues --- 0.07617 0.07932 0.08749 0.09922 0.10034 Eigenvalues --- 0.10589 0.11413 0.11618 0.12956 0.14384 Eigenvalues --- 0.15475 0.21007 0.22860 0.24265 0.31382 Eigenvalues --- 0.33483 0.35102 0.36054 0.37490 0.38570 Eigenvalues --- 0.39580 0.47202 0.50066 0.57429 0.57644 Eigenvalues --- 0.59940 0.80496 0.84431 1.09375 1.29815 Eigenvalues --- 1.45005 29.73396 Eigenvectors required to have negative eigenvalues: D17 D8 D6 D1 D3 1 -0.36340 -0.35896 -0.35182 -0.29167 -0.28399 D2 D4 D7 A22 D15 1 -0.28175 -0.27407 -0.21555 0.21549 -0.21173 RFO step: Lambda0=4.059424006D-06 Lambda=-5.61609441D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00326887 RMS(Int)= 0.00009322 Iteration 2 RMS(Cart)= 0.00022102 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08646 0.00000 0.00000 -0.00014 -0.00014 2.08631 R2 2.52003 0.00026 0.00000 0.00008 0.00008 2.52011 R3 2.74659 0.00046 0.00000 0.00023 0.00023 2.74682 R4 2.07363 0.00003 0.00000 -0.00006 -0.00006 2.07358 R5 2.07599 -0.00003 0.00000 0.00008 0.00008 2.07607 R6 6.11170 0.00008 0.00000 -0.00336 -0.00336 6.10834 R7 2.08656 0.00000 0.00000 -0.00014 -0.00014 2.08642 R8 2.52025 -0.00003 0.00000 0.00006 0.00006 2.52031 R9 2.07624 -0.00042 0.00000 0.00009 0.00009 2.07634 R10 2.07357 0.00001 0.00000 -0.00002 -0.00002 2.07355 R11 2.07708 0.00007 0.00000 -0.00019 -0.00018 2.07689 R12 2.07597 -0.00005 0.00000 0.00006 0.00006 2.07604 R13 2.50584 -0.00030 0.00000 -0.00002 -0.00002 2.50583 R14 2.07528 0.00005 0.00000 -0.00019 -0.00019 2.07509 R15 2.07590 -0.00013 0.00000 0.00017 0.00017 2.07607 A1 2.11417 -0.00069 0.00000 0.00053 0.00053 2.11469 A2 2.00497 -0.00072 0.00000 0.00069 0.00069 2.00566 A3 2.16398 0.00142 0.00000 -0.00121 -0.00121 2.16278 A4 2.13861 -0.00054 0.00000 0.00044 0.00044 2.13906 A5 2.13283 0.00097 0.00000 -0.00084 -0.00084 2.13200 A6 2.01170 -0.00043 0.00000 0.00039 0.00039 2.01209 A7 2.00500 -0.00057 0.00000 0.00052 0.00052 2.00552 A8 2.16478 0.00114 0.00000 -0.00113 -0.00113 2.16365 A9 2.11314 -0.00056 0.00000 0.00062 0.00062 2.11376 A10 2.13634 0.00046 0.00000 -0.00038 -0.00038 2.13597 A11 2.13479 -0.00027 0.00000 0.00010 0.00010 2.13488 A12 2.01198 -0.00018 0.00000 0.00028 0.00028 2.01226 A13 0.49028 0.00003 0.00000 -0.00030 -0.00030 0.48998 A14 1.59884 0.00010 0.00000 -0.00081 -0.00081 1.59803 A15 2.47991 -0.00015 0.00000 0.00163 0.00163 2.48154 A16 1.99656 0.00013 0.00000 0.00000 0.00000 1.99656 A17 2.14625 -0.00018 0.00000 0.00030 0.00030 2.14656 A18 2.14036 0.00006 0.00000 -0.00030 -0.00031 2.14006 A19 2.14195 -0.00004 0.00000 -0.00044 -0.00044 2.14151 A20 2.14153 0.00004 0.00000 0.00005 0.00005 2.14157 A21 1.99970 0.00000 0.00000 0.00039 0.00039 2.00009 A22 2.06877 -0.00020 0.00000 -0.00489 -0.00489 2.06388 A23 4.51405 -0.00021 0.00000 -0.00545 -0.00542 4.50863 D1 -0.02420 0.00047 0.00000 0.00039 0.00038 -0.02382 D2 3.10757 0.00071 0.00000 -0.00054 -0.00052 3.10705 D3 3.12987 0.00052 0.00000 -0.00043 -0.00045 3.12942 D4 -0.02154 0.00076 0.00000 -0.00137 -0.00135 -0.02289 D5 -0.75614 0.00046 0.00000 0.00231 0.00231 -0.75383 D6 2.36073 0.00078 0.00000 0.00255 0.00255 2.36328 D7 2.37368 0.00041 0.00000 0.00309 0.00309 2.37676 D8 -0.79263 0.00074 0.00000 0.00333 0.00333 -0.78931 D9 -1.15541 -0.00003 0.00000 0.03473 0.03473 -1.12069 D10 0.89610 -0.00004 0.00000 0.03519 0.03519 0.93129 D11 -2.79166 0.00007 0.00000 0.03641 0.03642 -2.75524 D12 1.94690 0.00000 0.00000 -0.00301 -0.00303 1.94387 D13 -2.28478 -0.00001 0.00000 -0.00255 -0.00256 -2.28734 D14 0.31065 0.00009 0.00000 -0.00133 -0.00134 0.30931 D15 -0.00359 0.00043 0.00000 0.00000 0.00000 -0.00359 D16 -3.13093 -0.00011 0.00000 -0.00014 -0.00014 -3.13107 D17 3.11182 0.00077 0.00000 0.00025 0.00025 3.11207 D18 -0.01552 0.00024 0.00000 0.00011 0.00011 -0.01541 D19 -2.63920 -0.00006 0.00000 -0.00316 -0.00317 -2.64237 D20 0.50574 -0.00012 0.00000 -0.00247 -0.00248 0.50326 D21 -3.13737 0.00001 0.00000 -0.00141 -0.00140 -3.13877 D22 0.00758 -0.00006 0.00000 -0.00072 -0.00071 0.00687 D23 -0.00006 0.00001 0.00000 -0.00160 -0.00160 -0.00166 D24 -3.13829 -0.00005 0.00000 -0.00091 -0.00091 -3.13921 Item Value Threshold Converged? Maximum Force 0.001417 0.000015 NO RMS Force 0.000429 0.000010 NO Maximum Displacement 0.010299 0.000060 NO RMS Displacement 0.003484 0.000040 NO Predicted change in Energy=-7.988207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558342 1.104062 -0.708113 2 1 0 -1.759698 1.608697 -1.669194 3 6 0 -0.406177 0.468830 -0.490304 4 1 0 0.381265 0.396491 -1.251059 5 1 0 -0.175810 -0.011326 0.470595 6 6 0 -2.626608 1.205438 0.272373 7 1 0 -3.085523 2.205952 0.358277 8 6 0 -3.062956 0.181761 1.007503 9 1 0 -2.639981 -0.828475 0.919371 10 1 0 -3.878732 0.286747 1.733797 11 6 0 2.770523 -1.318306 0.227088 12 1 0 2.099241 -0.465785 0.401698 13 1 0 2.416853 -2.268417 0.650299 14 6 0 3.910540 -1.214335 -0.442162 15 1 0 4.576491 -2.069941 -0.616084 16 1 0 4.266636 -0.264539 -0.864085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104029 0.000000 3 C 1.333584 2.126288 0.000000 4 H 2.134836 2.495597 1.097290 0.000000 5 H 2.131862 3.116388 1.098610 1.854922 0.000000 6 C 1.453554 2.164217 2.460606 3.467354 2.743395 7 H 2.164170 2.495029 3.304025 4.228798 3.659968 8 C 2.461267 3.301414 3.063381 4.124302 2.942986 9 H 2.748334 3.662701 2.942799 3.916534 2.634630 10 H 3.466286 4.221162 4.127762 5.202787 3.923795 11 C 5.047924 5.717178 3.714825 3.291504 3.232393 12 H 4.132071 4.845976 2.818916 2.535067 2.321020 13 H 5.387121 6.152694 4.094263 3.854934 3.442187 14 C 5.945953 6.451876 4.633508 3.962934 4.356444 15 H 6.907890 7.401939 5.593582 4.907789 5.291798 16 H 5.985630 6.361911 4.744757 3.960153 4.645515 6 7 8 9 10 6 C 0.000000 7 H 1.104088 0.000000 8 C 1.333689 2.125876 0.000000 9 H 2.134382 3.117864 1.098750 0.000000 10 H 2.132503 2.490900 1.097277 1.855132 0.000000 11 C 5.958217 6.835998 6.073608 5.476563 7.004210 12 H 5.014315 5.832824 5.237804 4.781187 6.170653 13 H 6.135715 7.097985 6.013258 5.264732 6.880205 14 C 7.007150 7.828407 7.258116 6.701640 8.225619 15 H 7.962543 8.828312 8.128182 7.481733 9.086623 16 H 7.139270 7.851862 7.577924 7.155425 8.567376 11 12 13 14 15 11 C 0.000000 12 H 1.099045 0.000000 13 H 1.098591 1.847204 0.000000 14 C 1.326026 2.133830 2.129709 0.000000 15 H 2.130121 3.121853 2.511405 1.098090 0.000000 16 H 2.130596 2.517997 3.119389 1.098607 1.848511 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 -1.682156 -0.988849 0.161285 2 1 0 -1.951630 -1.998134 0.518506 3 6 0 -0.410188 -0.591318 0.111170 4 1 0 0.421022 -1.228673 0.438147 5 1 0 -0.121204 0.397242 -0.271167 6 6 0 -2.806408 -0.164407 -0.250021 7 1 0 -3.568056 -0.685558 -0.856077 8 6 0 -2.952144 1.118101 0.085631 9 1 0 -2.221075 1.649600 0.710370 10 1 0 -3.817604 1.713021 -0.232278 11 6 0 3.098258 0.614455 -0.080775 12 1 0 2.176266 0.289060 -0.582719 13 1 0 3.033652 1.605451 0.388964 14 6 0 4.197458 -0.126055 -0.038943 15 1 0 5.115356 0.202704 0.466214 16 1 0 4.264344 -1.116272 -0.510040 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0211656 0.7645354 0.7131457 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 122.3529533906 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000033 -0.000005 Ang= 0.02 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) = 0.753095282533E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0036 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 0.000372903 0.000095268 0.000319473 2 1 -0.000011585 0.000008832 0.000004661 3 6 -0.000150365 0.000244630 0.000166112 4 1 0.000193571 0.000461232 0.000110430 5 1 0.000118301 -0.000952812 -0.000487749 6 6 -0.000728718 -0.000213233 -0.000715636 7 1 0.000053938 0.000014695 0.000077490 8 6 0.000069529 -0.000040663 -0.000045731 9 1 0.000070225 0.000446452 0.000749242 10 1 -0.000058948 0.000014452 -0.000057706 11 6 0.000108451 -0.000645900 -0.000058618 12 1 0.000056989 0.000250556 -0.000319208 13 1 0.000082050 0.000034991 -0.000000138 14 6 -0.000155136 0.000580967 0.000354145 15 1 0.000077446 -0.000081403 -0.000055761 16 1 -0.000098650 -0.000218062 -0.000041006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952812 RMS 0.000317266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604006 RMS 0.000463859 Search for a saddle point. Step number 58 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 45 46 49 50 52 53 54 55 56 57 58 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.87210 0.00026 0.00491 0.01132 0.02113 Eigenvalues --- 0.03125 0.03948 0.04275 0.05780 0.06000 Eigenvalues --- 0.07589 0.07925 0.08743 0.09922 0.10022 Eigenvalues --- 0.10592 0.11411 0.11616 0.12925 0.14383 Eigenvalues --- 0.15469 0.20954 0.22790 0.24199 0.31382 Eigenvalues --- 0.33544 0.35097 0.36037 0.37449 0.38559 Eigenvalues --- 0.39572 0.47171 0.50384 0.57392 0.57624 Eigenvalues --- 0.60019 0.80469 0.84175 1.09310 1.29317 Eigenvalues --- 1.44827 29.57446 Eigenvectors required to have negative eigenvalues: D17 D8 D6 D2 D1 1 -0.36152 -0.36105 -0.35391 -0.28788 -0.28560 D4 D3 A22 D7 D5 1 -0.28021 -0.27793 0.22285 -0.21878 -0.21164 RFO step: Lambda0=4.031559848D-06 Lambda=-5.71593070D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219044 RMS(Int)= 0.00005850 Iteration 2 RMS(Cart)= 0.00013807 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08631 0.00000 0.00000 -0.00004 -0.00004 2.08627 R2 2.52011 0.00030 0.00000 0.00000 0.00000 2.52010 R3 2.74682 0.00046 0.00000 -0.00017 -0.00017 2.74665 R4 2.07358 0.00003 0.00000 -0.00001 -0.00001 2.07357 R5 2.07607 -0.00003 0.00000 -0.00005 -0.00004 2.07603 R6 6.10834 0.00010 0.00000 -0.00222 -0.00222 6.10612 R7 2.08642 0.00000 0.00000 -0.00001 -0.00001 2.08641 R8 2.52031 0.00001 0.00000 0.00010 0.00010 2.52041 R9 2.07634 -0.00044 0.00000 0.00030 0.00030 2.07663 R10 2.07355 0.00001 0.00000 -0.00006 -0.00006 2.07350 R11 2.07689 0.00012 0.00000 -0.00002 -0.00002 2.07687 R12 2.07604 -0.00006 0.00000 0.00003 0.00003 2.07607 R13 2.50583 -0.00026 0.00000 0.00004 0.00004 2.50587 R14 2.07509 0.00012 0.00000 0.00056 0.00056 2.07565 R15 2.07607 -0.00020 0.00000 -0.00057 -0.00057 2.07549 A1 2.11469 -0.00078 0.00000 0.00035 0.00035 2.11504 A2 2.00566 -0.00082 0.00000 0.00019 0.00019 2.00585 A3 2.16278 0.00160 0.00000 -0.00054 -0.00054 2.16224 A4 2.13906 -0.00059 0.00000 -0.00001 -0.00001 2.13905 A5 2.13200 0.00106 0.00000 -0.00016 -0.00016 2.13183 A6 2.01209 -0.00047 0.00000 0.00017 0.00017 2.01226 A7 2.00552 -0.00065 0.00000 0.00030 0.00030 2.00582 A8 2.16365 0.00131 0.00000 -0.00024 -0.00024 2.16340 A9 2.11376 -0.00066 0.00000 -0.00006 -0.00006 2.11369 A10 2.13597 0.00049 0.00000 -0.00039 -0.00039 2.13557 A11 2.13488 -0.00028 0.00000 0.00034 0.00034 2.13522 A12 2.01226 -0.00021 0.00000 0.00005 0.00005 2.01231 A13 0.48998 0.00003 0.00000 0.00015 0.00014 0.49011 A14 1.59803 0.00010 0.00000 -0.00071 -0.00071 1.59732 A15 2.48154 -0.00016 0.00000 0.00083 0.00084 2.48237 A16 1.99656 0.00012 0.00000 -0.00014 -0.00015 1.99642 A17 2.14656 -0.00020 0.00000 0.00016 0.00016 2.14672 A18 2.14006 0.00008 0.00000 -0.00001 -0.00001 2.14004 A19 2.14151 0.00002 0.00000 0.00017 0.00017 2.14169 A20 2.14157 0.00003 0.00000 0.00023 0.00023 2.14181 A21 2.00009 -0.00004 0.00000 -0.00041 -0.00041 1.99969 A22 2.06388 -0.00018 0.00000 -0.00343 -0.00342 2.06046 A23 4.50863 -0.00020 0.00000 -0.00363 -0.00360 4.50503 D1 -0.02382 0.00045 0.00000 -0.00011 -0.00013 -0.02395 D2 3.10705 0.00073 0.00000 0.00012 0.00013 3.10718 D3 3.12942 0.00051 0.00000 -0.00003 -0.00005 3.12937 D4 -0.02289 0.00080 0.00000 0.00020 0.00022 -0.02268 D5 -0.75383 0.00046 0.00000 0.00124 0.00124 -0.75260 D6 2.36328 0.00078 0.00000 0.00117 0.00117 2.36445 D7 2.37676 0.00040 0.00000 0.00116 0.00116 2.37792 D8 -0.78931 0.00072 0.00000 0.00110 0.00110 -0.78821 D9 -1.12069 -0.00004 0.00000 0.03656 0.03655 -1.08414 D10 0.93129 -0.00004 0.00000 0.03629 0.03630 0.96759 D11 -2.75524 0.00008 0.00000 0.03690 0.03690 -2.71834 D12 1.94387 -0.00001 0.00000 -0.00116 -0.00118 1.94269 D13 -2.28734 -0.00002 0.00000 -0.00143 -0.00143 -2.28877 D14 0.30931 0.00010 0.00000 -0.00082 -0.00083 0.30849 D15 -0.00359 0.00042 0.00000 0.00014 0.00014 -0.00345 D16 -3.13107 -0.00010 0.00000 0.00032 0.00032 -3.13075 D17 3.11207 0.00076 0.00000 0.00008 0.00008 3.11215 D18 -0.01541 0.00024 0.00000 0.00026 0.00026 -0.01515 D19 -2.64237 -0.00004 0.00000 -0.00040 -0.00041 -2.64278 D20 0.50326 -0.00013 0.00000 -0.00053 -0.00054 0.50272 D21 -3.13877 0.00004 0.00000 -0.00007 -0.00006 -3.13883 D22 0.00687 -0.00005 0.00000 -0.00020 -0.00019 0.00668 D23 -0.00166 0.00005 0.00000 -0.00024 -0.00024 -0.00189 D24 -3.13921 -0.00004 0.00000 -0.00036 -0.00036 -3.13957 Item Value Threshold Converged? Maximum Force 0.001604 0.000015 NO RMS Force 0.000464 0.000010 NO Maximum Displacement 0.006373 0.000060 NO RMS Displacement 0.002320 0.000040 NO Predicted change in Energy=-8.641000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556566 1.103734 -0.707546 2 1 0 -1.756326 1.609039 -1.668586 3 6 0 -0.405389 0.467214 -0.488287 4 1 0 0.383033 0.394236 -1.247956 5 1 0 -0.177151 -0.013588 0.472771 6 6 0 -2.625627 1.205525 0.271898 7 1 0 -3.084733 2.205988 0.357301 8 6 0 -3.062569 0.181883 1.006816 9 1 0 -2.639058 -0.828322 0.918941 10 1 0 -3.879102 0.286495 1.732269 11 6 0 2.769212 -1.317133 0.226830 12 1 0 2.097364 -0.464945 0.400808 13 1 0 2.416372 -2.266973 0.651387 14 6 0 3.908764 -1.213287 -0.443276 15 1 0 4.575508 -2.068784 -0.616564 16 1 0 4.263988 -0.264231 -0.866806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104009 0.000000 3 C 1.333581 2.126476 0.000000 4 H 2.134824 2.495902 1.097284 0.000000 5 H 2.131746 3.116427 1.098588 1.855000 0.000000 6 C 1.453466 2.164252 2.460171 3.467013 2.742558 7 H 2.164291 2.495042 3.304124 4.229030 3.659766 8 C 2.461075 3.301639 3.062246 4.123258 2.940927 9 H 2.747742 3.662682 2.940744 3.914475 2.631320 10 H 3.466230 4.221506 4.126767 5.201840 3.921840 11 C 5.044404 5.712756 3.711251 3.285975 3.231218 12 H 4.128003 4.840942 2.814815 2.528942 2.319982 13 H 5.384478 6.149565 4.091084 3.850196 3.440350 14 C 5.942075 6.446716 4.630122 3.957578 4.355814 15 H 6.904743 7.397652 5.590803 4.903262 5.291337 16 H 5.981266 6.355798 4.741453 3.954829 4.645536 6 7 8 9 10 6 C 0.000000 7 H 1.104082 0.000000 8 C 1.333741 2.125879 0.000000 9 H 2.134333 3.117868 1.098908 0.000000 10 H 2.132721 2.491186 1.097248 1.855271 0.000000 11 C 5.955680 6.833599 6.071663 5.474243 7.002718 12 H 5.011361 5.830086 5.235507 4.778514 6.168922 13 H 6.133841 7.096198 6.011823 5.262952 6.879062 14 C 7.004313 7.825687 7.255946 6.699090 8.223941 15 H 7.960328 8.826176 8.126567 7.479738 9.085417 16 H 7.136080 7.848830 7.575481 7.152561 8.565536 11 12 13 14 15 11 C 0.000000 12 H 1.099033 0.000000 13 H 1.098609 1.847123 0.000000 14 C 1.326049 2.133932 2.129736 0.000000 15 H 2.130493 3.122266 2.511743 1.098386 0.000000 16 H 2.130493 2.518212 3.119226 1.098303 1.848263 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 -1.680298 -0.988695 0.161192 2 1 0 -1.948276 -1.998537 0.517903 3 6 0 -0.409051 -0.588876 0.111034 4 1 0 0.423333 -1.224869 0.437654 5 1 0 -0.122088 0.400450 -0.270780 6 6 0 -2.805523 -0.165555 -0.249749 7 1 0 -3.567229 -0.687413 -0.855113 8 6 0 -2.952033 1.116982 0.085660 9 1 0 -2.220553 1.648967 0.709780 10 1 0 -3.818145 1.711346 -0.231410 11 6 0 3.096479 0.614291 -0.081394 12 1 0 2.174145 0.288350 -0.582330 13 1 0 3.032293 1.606159 0.386599 14 6 0 4.195495 -0.126472 -0.038518 15 1 0 5.114019 0.202945 0.465714 16 1 0 4.262092 -1.117441 -0.507363 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0343894 0.7651842 0.7137703 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 122.3706466362 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 -0.000017 -0.000077 Ang= 0.02 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) = 0.753081112525E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0036 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 0.000410805 0.000117817 0.000319982 2 1 0.000000629 0.000003332 0.000003329 3 6 -0.000122374 0.000235015 0.000101321 4 1 0.000203486 0.000458874 0.000112891 5 1 0.000136818 -0.000956954 -0.000474223 6 6 -0.000871001 -0.000238353 -0.000629448 7 1 0.000061377 0.000016814 0.000067333 8 6 0.000133359 -0.000110368 -0.000102232 9 1 0.000017834 0.000525398 0.000771179 10 1 -0.000051724 0.000031075 -0.000052055 11 6 0.000149383 -0.000688398 -0.000082057 12 1 0.000067810 0.000265995 -0.000325175 13 1 0.000096583 0.000041065 0.000002835 14 6 -0.000121892 0.000288233 0.000394642 15 1 -0.000063848 0.000042478 -0.000006704 16 1 -0.000047244 -0.000032022 -0.000101618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956954 RMS 0.000319372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001701786 RMS 0.000480652 Search for a saddle point. Step number 59 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 45 46 49 50 52 53 54 55 56 57 58 59 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.87089 0.00002 0.00500 0.01133 0.02095 Eigenvalues --- 0.03108 0.03945 0.04266 0.05772 0.05986 Eigenvalues --- 0.07572 0.07920 0.08742 0.09923 0.10016 Eigenvalues --- 0.10596 0.11411 0.11614 0.12911 0.14382 Eigenvalues --- 0.15463 0.20939 0.22760 0.24151 0.31381 Eigenvalues --- 0.33577 0.35095 0.36030 0.37435 0.38555 Eigenvalues --- 0.39569 0.47138 0.50737 0.57386 0.57609 Eigenvalues --- 0.60110 0.80435 0.84008 1.09257 1.28936 Eigenvalues --- 1.44645 29.39884 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D2 D4 1 -0.36197 -0.36090 -0.35490 -0.29160 -0.28400 D1 D3 A22 D7 D5 1 -0.28152 -0.27392 0.22658 -0.22006 -0.21299 RFO step: Lambda0=3.899066043D-06 Lambda=-2.07287483D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01319427 RMS(Int)= 0.04905343 Iteration 2 RMS(Cart)= 0.00867698 RMS(Int)= 0.00699585 Iteration 3 RMS(Cart)= 0.00242203 RMS(Int)= 0.00049269 Iteration 4 RMS(Cart)= 0.00012342 RMS(Int)= 0.00048487 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00048487 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08627 0.00000 0.00000 -0.00032 -0.00032 2.08596 R2 2.52010 0.00036 0.00000 0.00029 0.00029 2.52039 R3 2.74665 0.00057 0.00000 0.00079 0.00079 2.74744 R4 2.07357 0.00004 0.00000 0.00000 0.00000 2.07357 R5 2.07603 0.00000 0.00000 0.00022 0.00071 2.07674 R6 6.10612 0.00010 0.00000 -0.03064 -0.03078 6.07534 R7 2.08641 -0.00001 0.00000 -0.00048 -0.00048 2.08593 R8 2.52041 -0.00004 0.00000 0.00010 0.00010 2.52051 R9 2.07663 -0.00054 0.00000 -0.00036 -0.00036 2.07628 R10 2.07350 0.00001 0.00000 -0.00005 -0.00005 2.07345 R11 2.07687 0.00013 0.00000 -0.00050 -0.00059 2.07628 R12 2.07607 -0.00007 0.00000 0.00005 0.00005 2.07612 R13 2.50587 -0.00032 0.00000 -0.00003 -0.00003 2.50584 R14 2.07565 -0.00007 0.00000 -0.00150 -0.00150 2.07415 R15 2.07549 0.00000 0.00000 0.00172 0.00172 2.07721 A1 2.11504 -0.00084 0.00000 0.00036 0.00036 2.11540 A2 2.00585 -0.00086 0.00000 0.00176 0.00176 2.00761 A3 2.16224 0.00170 0.00000 -0.00210 -0.00210 2.16013 A4 2.13905 -0.00059 0.00000 0.00081 0.00133 2.14038 A5 2.13183 0.00107 0.00000 -0.00051 -0.00152 2.13032 A6 2.01226 -0.00048 0.00000 -0.00031 0.00019 2.01245 A7 2.00582 -0.00068 0.00000 0.00150 0.00150 2.00732 A8 2.16340 0.00136 0.00000 -0.00384 -0.00384 2.15957 A9 2.11369 -0.00066 0.00000 0.00235 0.00235 2.11604 A10 2.13557 0.00053 0.00000 -0.00124 -0.00124 2.13433 A11 2.13522 -0.00031 0.00000 -0.00007 -0.00007 2.13515 A12 2.01231 -0.00021 0.00000 0.00132 0.00132 2.01363 A13 0.49011 0.00003 0.00000 0.00299 0.00220 0.49231 A14 1.59732 0.00011 0.00000 -0.00318 -0.00302 1.59430 A15 2.48237 -0.00017 0.00000 0.00409 0.00414 2.48652 A16 1.99642 0.00013 0.00000 0.00116 0.00098 1.99740 A17 2.14672 -0.00021 0.00000 0.00013 0.00039 2.14711 A18 2.14004 0.00008 0.00000 -0.00130 -0.00138 2.13866 A19 2.14169 -0.00002 0.00000 -0.00179 -0.00179 2.13989 A20 2.14181 0.00003 0.00000 0.00015 0.00015 2.14196 A21 1.99969 0.00000 0.00000 0.00163 0.00163 2.00132 A22 2.06046 -0.00017 0.00000 -0.02673 -0.02549 2.03497 A23 4.50503 -0.00018 0.00000 -0.03823 -0.03676 4.46827 D1 -0.02395 0.00043 0.00000 -0.00091 -0.00199 -0.02594 D2 3.10718 0.00074 0.00000 -0.00254 -0.00146 3.10572 D3 3.12937 0.00050 0.00000 -0.00272 -0.00380 3.12557 D4 -0.02268 0.00080 0.00000 -0.00435 -0.00327 -0.02595 D5 -0.75260 0.00046 0.00000 0.01179 0.01179 -0.74081 D6 2.36445 0.00078 0.00000 0.01233 0.01233 2.37679 D7 2.37792 0.00040 0.00000 0.01349 0.01349 2.39142 D8 -0.78821 0.00072 0.00000 0.01403 0.01403 -0.77418 D9 -1.08414 -0.00004 0.00000 0.37317 0.37274 -0.71140 D10 0.96759 -0.00004 0.00000 0.36604 0.36636 1.33395 D11 -2.71834 0.00008 0.00000 0.37136 0.37152 -2.34682 D12 1.94269 -0.00003 0.00000 -0.01902 -0.02019 1.92250 D13 -2.28877 -0.00002 0.00000 -0.02614 -0.02657 -2.31534 D14 0.30849 0.00010 0.00000 -0.02083 -0.02141 0.28707 D15 -0.00345 0.00042 0.00000 0.00058 0.00058 -0.00286 D16 -3.13075 -0.00012 0.00000 -0.00048 -0.00048 -3.13123 D17 3.11215 0.00076 0.00000 0.00114 0.00114 3.11329 D18 -0.01515 0.00023 0.00000 0.00008 0.00008 -0.01507 D19 -2.64278 -0.00005 0.00000 -0.00322 -0.00379 -2.64657 D20 0.50272 -0.00013 0.00000 -0.00035 -0.00091 0.50181 D21 -3.13883 0.00004 0.00000 -0.00499 -0.00437 3.13999 D22 0.00668 -0.00004 0.00000 -0.00212 -0.00149 0.00519 D23 -0.00189 0.00005 0.00000 -0.00596 -0.00602 -0.00791 D24 -3.13957 -0.00003 0.00000 -0.00309 -0.00315 3.14047 Item Value Threshold Converged? Maximum Force 0.001702 0.000015 NO RMS Force 0.000481 0.000010 NO Maximum Displacement 0.073478 0.000060 NO RMS Displacement 0.023967 0.000040 NO Predicted change in Energy= 1.223482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539184 1.105059 -0.700473 2 1 0 -1.724216 1.617946 -1.660252 3 6 0 -0.394750 0.459607 -0.471322 4 1 0 0.402524 0.384157 -1.221451 5 1 0 -0.182268 -0.027456 0.490627 6 6 0 -2.619075 1.203922 0.267945 7 1 0 -3.083624 2.201977 0.348677 8 6 0 -3.056085 0.176441 0.997546 9 1 0 -2.623787 -0.830032 0.912032 10 1 0 -3.879877 0.274851 1.715586 11 6 0 2.756234 -1.305200 0.229160 12 1 0 2.081887 -0.453449 0.393366 13 1 0 2.413964 -2.248722 0.675944 14 6 0 3.887210 -1.209722 -0.456512 15 1 0 4.556677 -2.064911 -0.615185 16 1 0 4.232091 -0.267615 -0.905689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103842 0.000000 3 C 1.333734 2.126683 0.000000 4 H 2.135731 2.497559 1.097284 0.000000 5 H 2.131321 3.116285 1.098965 1.855429 0.000000 6 C 1.453882 2.165672 2.459298 3.467042 2.739327 7 H 2.165465 2.494971 3.307310 4.233557 3.661747 8 C 2.458981 3.303892 3.052943 4.114496 2.925298 9 H 2.742464 3.663123 2.923259 3.896738 2.604367 10 H 3.464885 4.224578 4.118593 5.193948 3.906946 11 C 5.012403 5.673543 3.678847 3.240085 3.214931 12 H 4.091159 4.795252 2.777605 2.475778 2.305933 13 H 5.363744 6.126456 4.066957 3.818122 3.421810 14 C 5.904530 6.397874 4.595874 3.907508 4.342288 15 H 6.871354 7.355624 5.559722 4.860296 5.275570 16 H 5.935820 6.293035 4.703741 3.897447 4.636155 6 7 8 9 10 6 C 0.000000 7 H 1.103829 0.000000 8 C 1.333796 2.127108 0.000000 9 H 2.133504 3.117996 1.098718 0.000000 10 H 2.132711 2.493245 1.097223 1.855863 0.000000 11 C 5.932212 6.813114 6.047208 5.443962 6.981689 12 H 4.986146 5.808252 5.211579 4.749126 6.149904 13 H 6.117082 7.080911 5.992185 5.239022 6.860154 14 C 6.977267 7.802599 7.228076 6.664094 8.200585 15 H 7.934520 8.803952 8.098068 7.444217 9.059935 16 H 7.105020 7.822531 7.545661 7.115017 8.542211 11 12 13 14 15 11 C 0.000000 12 H 1.098721 0.000000 13 H 1.098635 1.847467 0.000000 14 C 1.326035 2.133877 2.128951 0.000000 15 H 2.128773 3.120668 2.508390 1.097594 0.000000 16 H 2.131342 2.519018 3.119605 1.099213 1.849330 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 -1.664213 -0.988021 0.157172 2 1 0 -1.919355 -2.002680 0.509074 3 6 0 -0.397852 -0.572692 0.105412 4 1 0 0.443846 -1.198676 0.427468 5 1 0 -0.125298 0.422213 -0.273540 6 6 0 -2.799042 -0.172913 -0.244742 7 1 0 -3.564472 -0.699883 -0.840441 8 6 0 -2.945270 1.109835 0.090201 9 1 0 -2.207135 1.643899 0.704297 10 1 0 -3.816537 1.701239 -0.218071 11 6 0 3.078797 0.613794 -0.092279 12 1 0 2.155161 0.277584 -0.583243 13 1 0 3.019708 1.618539 0.348169 14 6 0 4.174712 -0.129948 -0.027583 15 1 0 5.094366 0.213360 0.463425 16 1 0 4.236927 -1.135925 -0.466226 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1230599 0.7721863 0.7200882 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 122.5384403508 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001526 -0.000188 -0.000510 Ang= 0.19 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) = 0.753024695950E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0036 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 0.000387994 0.000146080 0.000457349 2 1 -0.000064976 0.000020235 0.000010284 3 6 -0.000162653 0.000211626 0.000259786 4 1 0.000148113 0.000557767 0.000108227 5 1 0.000130011 -0.000919196 -0.000684169 6 6 -0.000424504 -0.000353405 -0.001030380 7 1 0.000005521 -0.000004910 0.000088059 8 6 -0.000107321 0.000170744 0.000111250 9 1 -0.000051096 0.000337689 0.000814268 10 1 -0.000054846 -0.000040912 -0.000048384 11 6 0.000208245 -0.000862109 -0.000219911 12 1 -0.000054200 0.000371774 -0.000308350 13 1 0.000062718 0.000108010 0.000154859 14 6 -0.000132587 0.001151862 0.000454630 15 1 0.000312379 -0.000291558 -0.000337522 16 1 -0.000202799 -0.000603696 0.000170005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151862 RMS 0.000403276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030430 RMS 0.000572366 Search for a saddle point. Step number 60 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.87671 0.00003 0.00656 0.01131 0.01944 Eigenvalues --- 0.02956 0.03908 0.04210 0.05693 0.05952 Eigenvalues --- 0.07453 0.07887 0.08743 0.09907 0.09987 Eigenvalues --- 0.10612 0.11411 0.11610 0.12864 0.14369 Eigenvalues --- 0.15400 0.21023 0.22432 0.23663 0.30974 Eigenvalues --- 0.33613 0.35038 0.36026 0.37435 0.38536 Eigenvalues --- 0.39521 0.46571 0.52738 0.57422 0.57544 Eigenvalues --- 0.61128 0.79423 0.83056 1.08519 1.24829 Eigenvalues --- 1.42756 26.88104 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D2 D4 1 0.36066 0.35958 0.35493 0.32168 0.31552 D1 D3 A22 D7 D5 1 0.24766 0.24150 -0.21982 0.21873 0.21300 RFO step: Lambda0=3.707034420D-06 Lambda=-1.53803328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393985 RMS(Int)= 0.00029435 Iteration 2 RMS(Cart)= 0.00038988 RMS(Int)= 0.00001907 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00001894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08596 0.00001 0.00000 0.00007 0.00007 2.08603 R2 2.52039 0.00033 0.00000 -0.00010 -0.00010 2.52029 R3 2.74744 0.00043 0.00000 -0.00094 -0.00094 2.74650 R4 2.07357 0.00000 0.00000 -0.00005 -0.00005 2.07352 R5 2.07674 -0.00007 0.00000 -0.00041 -0.00039 2.07635 R6 6.07534 0.00021 0.00000 -0.00637 -0.00638 6.06896 R7 2.08593 0.00000 0.00000 0.00023 0.00023 2.08616 R8 2.52051 0.00019 0.00000 0.00021 0.00021 2.52072 R9 2.07628 -0.00039 0.00000 0.00124 0.00124 2.07751 R10 2.07345 0.00001 0.00000 -0.00014 -0.00014 2.07331 R11 2.07628 0.00026 0.00000 0.00014 0.00013 2.07641 R12 2.07612 -0.00005 0.00000 0.00009 0.00009 2.07621 R13 2.50584 -0.00015 0.00000 0.00023 0.00023 2.50607 R14 2.07415 0.00047 0.00000 0.00222 0.00222 2.07638 R15 2.07721 -0.00065 0.00000 -0.00250 -0.00250 2.07471 A1 2.11540 -0.00094 0.00000 0.00068 0.00068 2.11609 A2 2.00761 -0.00109 0.00000 -0.00047 -0.00047 2.00714 A3 2.16013 0.00203 0.00000 -0.00022 -0.00022 2.15991 A4 2.14038 -0.00070 0.00000 -0.00113 -0.00110 2.13928 A5 2.13032 0.00111 0.00000 0.00047 0.00043 2.13074 A6 2.01245 -0.00041 0.00000 0.00066 0.00068 2.01313 A7 2.00732 -0.00092 0.00000 0.00010 0.00010 2.00742 A8 2.15957 0.00195 0.00000 0.00146 0.00146 2.16103 A9 2.11604 -0.00102 0.00000 -0.00155 -0.00155 2.11449 A10 2.13433 0.00066 0.00000 -0.00055 -0.00055 2.13379 A11 2.13515 -0.00030 0.00000 0.00120 0.00120 2.13636 A12 2.01363 -0.00035 0.00000 -0.00067 -0.00067 2.01296 A13 0.49231 -0.00006 0.00000 0.00094 0.00091 0.49322 A14 1.59430 0.00008 0.00000 -0.00125 -0.00125 1.59305 A15 2.48652 -0.00018 0.00000 0.00068 0.00069 2.48720 A16 1.99740 0.00004 0.00000 -0.00063 -0.00063 1.99677 A17 2.14711 -0.00019 0.00000 0.00007 0.00008 2.14719 A18 2.13866 0.00015 0.00000 0.00056 0.00056 2.13922 A19 2.13989 0.00024 0.00000 0.00122 0.00122 2.14111 A20 2.14196 -0.00006 0.00000 0.00048 0.00048 2.14244 A21 2.00132 -0.00018 0.00000 -0.00169 -0.00169 1.99963 A22 2.03497 0.00016 0.00000 -0.00384 -0.00378 2.03119 A23 4.46827 -0.00003 0.00000 -0.00669 -0.00663 4.46164 D1 -0.02594 0.00035 0.00000 0.00039 0.00035 -0.02560 D2 3.10572 0.00086 0.00000 0.00104 0.00108 3.10680 D3 3.12557 0.00046 0.00000 0.00159 0.00155 3.12713 D4 -0.02595 0.00098 0.00000 0.00225 0.00229 -0.02366 D5 -0.74081 0.00048 0.00000 0.00059 0.00059 -0.74022 D6 2.37679 0.00078 0.00000 0.00067 0.00067 2.37746 D7 2.39142 0.00037 0.00000 -0.00054 -0.00054 2.39087 D8 -0.77418 0.00067 0.00000 -0.00046 -0.00046 -0.77464 D9 -0.71140 -0.00010 0.00000 0.08693 0.08692 -0.62448 D10 1.33395 -0.00004 0.00000 0.08454 0.08455 1.41850 D11 -2.34682 0.00014 0.00000 0.08636 0.08637 -2.26045 D12 1.92250 -0.00017 0.00000 -0.00448 -0.00453 1.91797 D13 -2.31534 -0.00010 0.00000 -0.00688 -0.00690 -2.32224 D14 0.28707 0.00008 0.00000 -0.00506 -0.00508 0.28199 D15 -0.00286 0.00039 0.00000 0.00043 0.00043 -0.00243 D16 -3.13123 -0.00009 0.00000 0.00147 0.00147 -3.12976 D17 3.11329 0.00071 0.00000 0.00054 0.00054 3.11384 D18 -0.01507 0.00023 0.00000 0.00158 0.00158 -0.01349 D19 -2.64657 -0.00004 0.00000 0.00270 0.00267 -2.64390 D20 0.50181 -0.00020 0.00000 0.00129 0.00127 0.50307 D21 3.13999 0.00019 0.00000 0.00148 0.00150 3.14149 D22 0.00519 0.00003 0.00000 0.00007 0.00009 0.00527 D23 -0.00791 0.00019 0.00000 0.00233 0.00233 -0.00558 D24 3.14047 0.00002 0.00000 0.00092 0.00092 3.14139 Item Value Threshold Converged? Maximum Force 0.002030 0.000015 NO RMS Force 0.000572 0.000010 NO Maximum Displacement 0.011109 0.000060 NO RMS Displacement 0.004314 0.000040 NO Predicted change in Energy=-6.066221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535883 1.103820 -0.699120 2 1 0 -1.719005 1.618092 -1.658569 3 6 0 -0.392295 0.457741 -0.467825 4 1 0 0.406287 0.383787 -1.216674 5 1 0 -0.182441 -0.031382 0.493417 6 6 0 -2.617058 1.202972 0.267090 7 1 0 -3.081038 2.201437 0.347666 8 6 0 -3.057517 0.176520 0.996267 9 1 0 -2.625966 -0.831086 0.911920 10 1 0 -3.883364 0.275141 1.711799 11 6 0 2.754877 -1.302854 0.229550 12 1 0 2.079977 -0.451231 0.392615 13 1 0 2.414399 -2.244859 0.680997 14 6 0 3.884313 -1.208464 -0.459038 15 1 0 4.555120 -2.063963 -0.618529 16 1 0 4.227318 -0.268819 -0.911567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103881 0.000000 3 C 1.333683 2.127075 0.000000 4 H 2.135025 2.497127 1.097259 0.000000 5 H 2.131346 3.116543 1.098757 1.855634 0.000000 6 C 1.453386 2.164945 2.458666 3.466011 2.739017 7 H 2.165185 2.494073 3.306786 4.232309 3.661774 8 C 2.459591 3.304224 3.053859 4.115580 2.926114 9 H 2.743646 3.664487 2.924732 3.898895 2.604896 10 H 3.465531 4.224613 4.119668 5.195080 3.908355 11 C 5.006509 5.666793 3.672971 3.232986 3.211558 12 H 4.084668 4.787663 2.771050 2.467449 2.303252 13 H 5.359395 6.122173 4.062188 3.813588 3.417345 14 C 5.897697 6.389481 4.589738 3.899480 4.339491 15 H 6.865978 7.348731 5.555053 4.854078 5.273736 16 H 5.928217 6.283088 4.697406 3.888350 4.634256 6 7 8 9 10 6 C 0.000000 7 H 1.103948 0.000000 8 C 1.333907 2.126388 0.000000 9 H 2.133841 3.117959 1.099373 0.000000 10 H 2.133445 2.493031 1.097149 1.855962 0.000000 11 C 5.927753 6.808223 6.046513 5.444416 6.982361 12 H 4.981393 5.802994 5.210787 4.749723 6.150552 13 H 6.113462 7.076757 5.992023 5.239978 6.861106 14 C 6.972095 7.797071 7.226694 6.663759 8.200636 15 H 7.930783 8.799890 8.098121 7.445150 9.061448 16 H 7.099357 7.816642 7.543671 7.113983 8.541727 11 12 13 14 15 11 C 0.000000 12 H 1.098791 0.000000 13 H 1.098683 1.847189 0.000000 14 C 1.326156 2.134092 2.129423 0.000000 15 H 2.130587 3.122443 2.510812 1.098771 0.000000 16 H 2.130600 2.518976 3.118921 1.097892 1.848206 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 -1.660570 -0.987435 0.156997 2 1 0 -1.913895 -2.002919 0.507953 3 6 0 -0.395193 -0.569422 0.104127 4 1 0 0.447450 -1.195013 0.424384 5 1 0 -0.124876 0.426577 -0.272942 6 6 0 -2.796903 -0.174785 -0.243850 7 1 0 -3.561674 -0.703046 -0.839473 8 6 0 -2.947281 1.107696 0.090719 9 1 0 -2.209834 1.644301 0.704598 10 1 0 -3.820621 1.696793 -0.215838 11 6 0 3.076215 0.614099 -0.094176 12 1 0 2.152349 0.276410 -0.583851 13 1 0 3.017450 1.621291 0.340813 14 6 0 4.171639 -0.130252 -0.025780 15 1 0 5.092572 0.213262 0.465318 16 1 0 4.233638 -1.137072 -0.459180 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1437760 0.7730812 0.7209536 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 122.5597411886 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 -0.000014 -0.000205 Ang= 0.04 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) = 0.752947230336E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 1.0036 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 0.000504493 0.000189161 0.000405938 2 1 0.000005329 -0.000011790 -0.000000560 3 6 -0.000134458 0.000215100 -0.000005575 4 1 0.000226737 0.000490867 0.000122845 5 1 0.000167265 -0.000927547 -0.000572601 6 6 -0.001024790 -0.000329493 -0.000545724 7 1 0.000039191 0.000008103 0.000025206 8 6 0.000230843 -0.000273201 -0.000160145 9 1 -0.000209190 0.000712583 0.000842683 10 1 -0.000022431 0.000060530 -0.000032461 11 6 0.000413033 -0.000922483 -0.000220336 12 1 0.000017386 0.000370620 -0.000322609 13 1 0.000106950 0.000105885 0.000072513 14 6 -0.000092458 -0.000090909 0.000624772 15 1 -0.000249585 0.000208508 -0.000067211 16 1 0.000021683 0.000194066 -0.000166735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024790 RMS 0.000377648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114507 RMS 0.000567543 Search for a saddle point. Step number 61 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.87546 -0.00008 0.00707 0.01132 0.01893 Eigenvalues --- 0.02917 0.03898 0.04199 0.05665 0.05947 Eigenvalues --- 0.07425 0.07882 0.08743 0.09896 0.09979 Eigenvalues --- 0.10618 0.11411 0.11609 0.12851 0.14364 Eigenvalues --- 0.15380 0.21036 0.22258 0.23542 0.30772 Eigenvalues --- 0.33582 0.35014 0.36025 0.37434 0.38528 Eigenvalues --- 0.39499 0.46340 0.52645 0.57378 0.57576 Eigenvalues --- 0.61208 0.79057 0.83006 1.08286 1.23822 Eigenvalues --- 1.42388 26.20008 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D2 D4 1 -0.36088 -0.35952 -0.35532 -0.32885 -0.32285 D1 D3 D7 A22 D5 1 -0.23985 -0.23385 -0.21869 0.21329 -0.21313 RFO step: Lambda0=3.276673813D-06 Lambda=-1.01479824D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05810749 RMS(Int)= 0.22613298 Iteration 2 RMS(Cart)= 0.01143098 RMS(Int)= 0.19749230 Iteration 3 RMS(Cart)= 0.00513800 RMS(Int)= 0.15977800 Iteration 4 RMS(Cart)= 0.00548896 RMS(Int)= 0.11963329 Iteration 5 RMS(Cart)= 0.00575524 RMS(Int)= 0.07710807 Iteration 6 RMS(Cart)= 0.00548809 RMS(Int)= 0.03315211 Iteration 7 RMS(Cart)= 0.00365363 RMS(Int)= 0.00150058 Iteration 8 RMS(Cart)= 0.00172899 RMS(Int)= 0.00147460 Iteration 9 RMS(Cart)= 0.00002579 RMS(Int)= 0.00147459 Iteration 10 RMS(Cart)= 0.00000027 RMS(Int)= 0.00147459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08603 -0.00001 0.00000 0.00069 0.00069 2.08672 R2 2.52029 0.00049 0.00000 0.00108 0.00108 2.52138 R3 2.74650 0.00083 0.00000 0.00243 0.00243 2.74893 R4 2.07352 0.00005 0.00000 0.00076 0.00076 2.07428 R5 2.07635 0.00007 0.00000 0.00213 0.00159 2.07794 R6 6.06896 0.00024 0.00000 -0.12112 -0.12124 5.94772 R7 2.08616 -0.00001 0.00000 -0.00028 -0.00028 2.08588 R8 2.52072 -0.00003 0.00000 -0.00118 -0.00118 2.51954 R9 2.07751 -0.00080 0.00000 -0.00914 -0.00914 2.06838 R10 2.07331 0.00000 0.00000 0.00088 0.00088 2.07419 R11 2.07641 0.00020 0.00000 0.00023 0.00111 2.07753 R12 2.07621 -0.00009 0.00000 -0.00044 -0.00044 2.07577 R13 2.50607 -0.00045 0.00000 -0.00067 -0.00067 2.50540 R14 2.07638 -0.00030 0.00000 -0.01114 -0.01114 2.06524 R15 2.07471 0.00024 0.00000 0.01217 0.01217 2.08688 A1 2.11609 -0.00106 0.00000 -0.00989 -0.00989 2.10620 A2 2.00714 -0.00106 0.00000 -0.00168 -0.00168 2.00546 A3 2.15991 0.00211 0.00000 0.01159 0.01159 2.17150 A4 2.13928 -0.00056 0.00000 -0.00117 -0.00408 2.13520 A5 2.13074 0.00101 0.00000 0.00831 0.01417 2.14491 A6 2.01313 -0.00045 0.00000 -0.00726 -0.01025 2.00288 A7 2.00742 -0.00089 0.00000 -0.00407 -0.00407 2.00335 A8 2.16103 0.00175 0.00000 0.00050 0.00050 2.16153 A9 2.11449 -0.00085 0.00000 0.00366 0.00366 2.11815 A10 2.13379 0.00072 0.00000 0.00556 0.00555 2.13934 A11 2.13636 -0.00043 0.00000 -0.00817 -0.00818 2.12818 A12 2.01296 -0.00029 0.00000 0.00268 0.00267 2.01563 A13 0.49322 -0.00006 0.00000 0.01641 0.01625 0.50947 A14 1.59305 0.00011 0.00000 0.00033 0.00033 1.59338 A15 2.48720 -0.00019 0.00000 -0.00592 -0.00592 2.48128 A16 1.99677 0.00008 0.00000 0.00471 0.00464 2.00141 A17 2.14719 -0.00020 0.00000 -0.00270 -0.00248 2.14470 A18 2.13922 0.00012 0.00000 -0.00198 -0.00215 2.13707 A19 2.14111 0.00001 0.00000 -0.00403 -0.00403 2.13708 A20 2.14244 -0.00002 0.00000 -0.00303 -0.00303 2.13940 A21 1.99963 0.00001 0.00000 0.00704 0.00703 2.00666 A22 2.03119 0.00024 0.00000 -0.02453 -0.03178 1.99941 A23 4.46164 -0.00004 0.00000 -0.10313 -0.09896 4.36268 D1 -0.02560 0.00034 0.00000 0.00597 0.00463 -0.02097 D2 3.10680 0.00084 0.00000 -0.00995 -0.00862 3.09818 D3 3.12713 0.00042 0.00000 0.00302 0.00168 3.12881 D4 -0.02366 0.00093 0.00000 -0.01291 -0.01157 -0.03523 D5 -0.74022 0.00046 0.00000 0.01921 0.01921 -0.72101 D6 2.37746 0.00077 0.00000 0.02400 0.02399 2.40145 D7 2.39087 0.00038 0.00000 0.02194 0.02195 2.41282 D8 -0.77464 0.00069 0.00000 0.02673 0.02673 -0.74790 D9 -0.62448 -0.00011 0.00000 1.25948 1.25862 0.63415 D10 1.41850 -0.00001 0.00000 1.21510 1.21539 2.63389 D11 -2.26045 0.00013 0.00000 1.23013 1.23044 -1.03001 D12 1.91797 -0.00018 0.00000 -0.08222 -0.08386 1.83411 D13 -2.32224 -0.00008 0.00000 -0.12660 -0.12709 -2.44933 D14 0.28199 0.00006 0.00000 -0.11157 -0.11205 0.16995 D15 -0.00243 0.00038 0.00000 -0.00127 -0.00127 -0.00370 D16 -3.12976 -0.00015 0.00000 -0.00662 -0.00662 -3.13638 D17 3.11384 0.00071 0.00000 0.00371 0.00371 3.11755 D18 -0.01349 0.00018 0.00000 -0.00164 -0.00164 -0.01513 D19 -2.64390 -0.00006 0.00000 0.02747 0.02709 -2.61680 D20 0.50307 -0.00019 0.00000 0.03241 0.03203 0.53511 D21 3.14149 0.00016 0.00000 -0.00641 -0.00596 3.13553 D22 0.00527 0.00003 0.00000 -0.00147 -0.00102 0.00426 D23 -0.00558 0.00013 0.00000 -0.00070 -0.00077 -0.00636 D24 3.14139 0.00001 0.00000 0.00424 0.00417 -3.13763 Item Value Threshold Converged? Maximum Force 0.002115 0.000015 NO RMS Force 0.000568 0.000010 NO Maximum Displacement 0.267493 0.000060 NO RMS Displacement 0.077915 0.000040 NO Predicted change in Energy= 1.282268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485135 1.102701 -0.665155 2 1 0 -1.624193 1.644006 -1.617527 3 6 0 -0.354200 0.439227 -0.418115 4 1 0 0.466278 0.386235 -1.145347 5 1 0 -0.161006 -0.078412 0.532589 6 6 0 -2.605846 1.189659 0.258164 7 1 0 -3.071530 2.187982 0.327872 8 6 0 -3.070610 0.156576 0.961282 9 1 0 -2.638212 -0.846460 0.890819 10 1 0 -3.922365 0.256673 1.646305 11 6 0 2.739734 -1.266562 0.249536 12 1 0 2.061753 -0.412073 0.386752 13 1 0 2.447192 -2.175739 0.792126 14 6 0 3.825188 -1.209514 -0.509600 15 1 0 4.497334 -2.061849 -0.636583 16 1 0 4.123338 -0.295600 -1.053118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104247 0.000000 3 C 1.334256 2.122019 0.000000 4 H 2.133523 2.484957 1.097661 0.000000 5 H 2.140779 3.119397 1.099596 1.850635 0.000000 6 C 1.454673 2.165246 2.467876 3.471784 2.767771 7 H 2.163467 2.485010 3.316402 4.234709 3.694537 8 C 2.460525 3.309808 3.059659 4.123131 2.950389 9 H 2.747702 3.677289 2.929677 3.911952 2.618163 10 H 3.463914 4.225978 4.126373 5.202912 3.937063 11 C 4.929461 5.567872 3.595540 3.137840 3.147398 12 H 3.997682 4.672343 2.685023 2.351629 2.252389 13 H 5.323065 6.080547 4.018772 3.773795 3.356909 14 C 5.793967 6.250266 4.493773 3.772646 4.272621 15 H 6.767948 7.222791 5.462645 4.743560 5.196260 16 H 5.793162 6.092187 4.581653 3.721221 4.573537 6 7 8 9 10 6 C 0.000000 7 H 1.103798 0.000000 8 C 1.333282 2.127867 0.000000 9 H 2.132388 3.116489 1.094538 0.000000 10 H 2.128525 2.488400 1.097617 1.853837 0.000000 11 C 5.882884 6.760977 6.024285 5.432314 6.975297 12 H 4.936452 5.754507 5.195633 4.746836 6.151696 13 H 6.094605 7.050807 5.992866 5.257191 6.871499 14 C 6.906786 7.733631 7.182042 6.623331 8.174485 15 H 7.863081 8.733782 8.046637 7.397712 9.026541 16 H 7.014797 7.735725 7.484328 7.056975 8.504424 11 12 13 14 15 11 C 0.000000 12 H 1.099381 0.000000 13 H 1.098448 1.850246 0.000000 14 C 1.325802 2.132852 2.127664 0.000000 15 H 2.122933 3.114648 2.501452 1.092877 0.000000 16 H 2.134019 2.517325 3.122389 1.104330 1.852838 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 -1.612076 -0.977574 0.137443 2 1 0 -1.827568 -2.008364 0.469703 3 6 0 -0.356758 -0.528998 0.080915 4 1 0 0.501358 -1.146831 0.375494 5 1 0 -0.097548 0.476177 -0.281778 6 6 0 -2.782377 -0.194054 -0.226652 7 1 0 -3.545536 -0.743493 -0.804645 8 6 0 -2.957423 1.082467 0.116122 9 1 0 -2.224108 1.639741 0.707484 10 1 0 -3.856134 1.642971 -0.171828 11 6 0 3.043472 0.618640 -0.141037 12 1 0 2.119469 0.248061 -0.607436 13 1 0 3.006360 1.668811 0.178889 14 6 0 4.119603 -0.137810 0.024725 15 1 0 5.036473 0.239620 0.484374 16 1 0 4.160587 -1.192720 -0.299359 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3946541 0.7873697 0.7342506 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 122.8780525946 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004014 -0.000318 -0.002111 Ang= 0.52 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) = 0.753498029205E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0036 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 0.000354862 -0.000643007 0.000721867 2 1 -0.000382314 0.000071198 0.000015082 3 6 -0.000366758 0.001105396 0.000956441 4 1 -0.000029362 0.000456422 -0.000327329 5 1 -0.001430746 -0.000527270 -0.001012378 6 6 0.002296430 -0.000095963 -0.002026209 7 1 -0.000279688 -0.000110624 0.000168132 8 6 -0.001651239 0.002573835 0.001029665 9 1 0.000993139 -0.002063310 0.000446218 10 1 -0.000196469 -0.000465522 -0.000040678 11 6 0.000083746 -0.000136665 0.000279984 12 1 0.000193254 -0.000258378 -0.000182939 13 1 -0.000294790 0.000140959 0.000131323 14 6 -0.000820456 0.005913989 -0.000692673 15 1 0.002489130 -0.002432660 -0.001157437 16 1 -0.000958739 -0.003528401 0.001690931 ------------------------------------------------------------------- Cartesian Forces: Max 0.005913989 RMS 0.001435725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004011079 RMS 0.000918867 Search for a saddle point. Step number 62 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 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 0 0 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 --- -0.80098 0.00001 0.00190 0.01150 0.02368 Eigenvalues --- 0.03488 0.04015 0.04654 0.05816 0.06324 Eigenvalues --- 0.07376 0.08271 0.08685 0.09554 0.09974 Eigenvalues --- 0.10538 0.11409 0.11628 0.11689 0.14231 Eigenvalues --- 0.15198 0.16771 0.22265 0.22933 0.25981 Eigenvalues --- 0.32818 0.34814 0.36021 0.37404 0.37969 Eigenvalues --- 0.38835 0.40373 0.47936 0.57113 0.57800 Eigenvalues --- 0.59299 0.80002 0.85523 1.09219 1.28477 Eigenvalues --- 1.42699 25.85000 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 -0.37900 -0.37045 -0.36356 -0.31000 -0.29360 D2 D4 D7 D5 D15 1 -0.27176 -0.25536 -0.23243 -0.21699 -0.21479 RFO step: Lambda0=4.636958556D-06 Lambda=-2.32733849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02667504 RMS(Int)= 0.00112321 Iteration 2 RMS(Cart)= 0.00039211 RMS(Int)= 0.00003803 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00003784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08672 0.00007 0.00000 0.00018 0.00018 2.08691 R2 2.52138 -0.00138 0.00000 -0.00105 -0.00105 2.52033 R3 2.74893 -0.00117 0.00000 -0.00495 -0.00495 2.74398 R4 2.07428 0.00017 0.00000 0.00012 0.00012 2.07440 R5 2.07794 -0.00059 0.00000 -0.00227 -0.00229 2.07564 R6 5.94772 0.00077 0.00000 0.02482 0.02482 5.97254 R7 2.08588 0.00003 0.00000 0.00113 0.00113 2.08700 R8 2.51954 0.00102 0.00000 0.00126 0.00126 2.52080 R9 2.06838 0.00225 0.00000 0.00982 0.00982 2.07820 R10 2.07419 0.00008 0.00000 -0.00095 -0.00095 2.07325 R11 2.07753 -0.00038 0.00000 0.00028 0.00030 2.07783 R12 2.07577 0.00003 0.00000 0.00038 0.00038 2.07615 R13 2.50540 0.00067 0.00000 0.00130 0.00130 2.50670 R14 2.06524 0.00356 0.00000 0.01343 0.01343 2.07867 R15 2.08688 -0.00401 0.00000 -0.01555 -0.01555 2.07133 A1 2.10620 0.00031 0.00000 0.00560 0.00560 2.11180 A2 2.00546 -0.00048 0.00000 -0.00230 -0.00230 2.00316 A3 2.17150 0.00017 0.00000 -0.00333 -0.00334 2.16817 A4 2.13520 -0.00047 0.00000 -0.00252 -0.00259 2.13261 A5 2.14491 -0.00002 0.00000 -0.00573 -0.00559 2.13932 A6 2.00288 0.00052 0.00000 0.00827 0.00820 2.01108 A7 2.00335 -0.00049 0.00000 0.00209 0.00209 2.00543 A8 2.16153 0.00165 0.00000 0.00670 0.00670 2.16823 A9 2.11815 -0.00117 0.00000 -0.00884 -0.00884 2.10931 A10 2.13934 0.00015 0.00000 -0.00460 -0.00461 2.13473 A11 2.12818 0.00037 0.00000 0.00943 0.00942 2.13760 A12 2.01563 -0.00052 0.00000 -0.00487 -0.00488 2.01075 A13 0.50947 -0.00009 0.00000 -0.00173 -0.00168 0.50779 A14 1.59338 -0.00015 0.00000 -0.00930 -0.00931 1.58407 A15 2.48128 -0.00015 0.00000 0.00995 0.00991 2.49120 A16 2.00141 -0.00024 0.00000 -0.00632 -0.00635 1.99506 A17 2.14470 -0.00006 0.00000 0.00357 0.00359 2.14829 A18 2.13707 0.00030 0.00000 0.00275 0.00276 2.13983 A19 2.13708 0.00091 0.00000 0.00668 0.00668 2.14376 A20 2.13940 -0.00014 0.00000 0.00325 0.00324 2.14265 A21 2.00666 -0.00077 0.00000 -0.00987 -0.00988 1.99678 A22 1.99941 0.00039 0.00000 -0.01359 -0.01376 1.98565 A23 4.36268 0.00001 0.00000 0.00782 0.00790 4.37058 D1 -0.02097 0.00013 0.00000 0.00248 0.00244 -0.01853 D2 3.09818 0.00119 0.00000 0.00362 0.00364 3.10182 D3 3.12881 0.00023 0.00000 0.00708 0.00706 3.13587 D4 -0.03523 0.00129 0.00000 0.00822 0.00826 -0.02697 D5 -0.72101 0.00054 0.00000 0.00328 0.00328 -0.71773 D6 2.40145 0.00068 0.00000 0.00020 0.00019 2.40164 D7 2.41282 0.00045 0.00000 -0.00106 -0.00105 2.41178 D8 -0.74790 0.00058 0.00000 -0.00413 -0.00413 -0.75204 D9 0.63415 -0.00011 0.00000 0.02826 0.02824 0.66239 D10 2.63389 -0.00003 0.00000 0.03645 0.03649 2.67039 D11 -1.03001 0.00012 0.00000 0.03857 0.03853 -0.99148 D12 1.83411 -0.00013 0.00000 0.02991 0.02987 1.86398 D13 -2.44933 -0.00005 0.00000 0.03810 0.03812 -2.41121 D14 0.16995 0.00010 0.00000 0.04022 0.04016 0.21011 D15 -0.00370 0.00037 0.00000 0.00145 0.00145 -0.00226 D16 -3.13638 0.00015 0.00000 0.00861 0.00861 -3.12777 D17 3.11755 0.00052 0.00000 -0.00169 -0.00169 3.11586 D18 -0.01513 0.00030 0.00000 0.00547 0.00547 -0.00966 D19 -2.61680 0.00015 0.00000 0.00259 0.00254 -2.61426 D20 0.53511 -0.00016 0.00000 -0.00501 -0.00505 0.53006 D21 3.13553 0.00027 0.00000 0.00979 0.00981 -3.13784 D22 0.00426 -0.00005 0.00000 0.00220 0.00222 0.00647 D23 -0.00636 0.00014 0.00000 0.01139 0.01142 0.00506 D24 -3.13763 -0.00018 0.00000 0.00380 0.00382 -3.13381 Item Value Threshold Converged? Maximum Force 0.004011 0.000015 NO RMS Force 0.000919 0.000010 NO Maximum Displacement 0.073788 0.000060 NO RMS Displacement 0.026628 0.000040 NO Predicted change in Energy=-1.154456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486906 1.091313 -0.669804 2 1 0 -1.627344 1.634342 -1.621104 3 6 0 -0.364120 0.414608 -0.424491 4 1 0 0.453216 0.353482 -1.154713 5 1 0 -0.181973 -0.103920 0.526506 6 6 0 -2.597354 1.195599 0.259972 7 1 0 -3.051639 2.199722 0.331048 8 6 0 -3.078217 0.175204 0.971997 9 1 0 -2.659709 -0.839368 0.901926 10 1 0 -3.927778 0.283890 1.657631 11 6 0 2.741618 -1.269423 0.238104 12 1 0 2.054554 -0.423273 0.382905 13 1 0 2.441901 -2.189514 0.758330 14 6 0 3.841197 -1.191345 -0.499735 15 1 0 4.523820 -2.041657 -0.644500 16 1 0 4.146454 -0.272807 -1.014071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104344 0.000000 3 C 1.333700 2.124939 0.000000 4 H 2.131574 2.487338 1.097725 0.000000 5 H 2.136022 3.118153 1.098383 1.854504 0.000000 6 C 1.452052 2.161449 2.462878 3.466479 2.755695 7 H 2.163023 2.481768 3.313643 4.230851 3.685098 8 C 2.463136 3.310331 3.061669 4.126222 2.943569 9 H 2.751969 3.681127 2.932843 3.917009 2.611704 10 H 3.467959 4.226798 4.129404 5.206461 3.932034 11 C 4.927249 5.565638 3.594523 3.132178 3.160531 12 H 3.993007 4.669711 2.684012 2.352000 2.263772 13 H 5.314030 6.069788 4.006778 3.752523 3.359786 14 C 5.798977 6.256749 4.502159 3.780727 4.292035 15 H 6.778272 7.232119 5.474815 4.750455 5.222124 16 H 5.806383 6.110846 4.600589 3.748603 4.597520 6 7 8 9 10 6 C 0.000000 7 H 1.104395 0.000000 8 C 1.333947 2.123722 0.000000 9 H 2.134733 3.116982 1.099734 0.000000 10 H 2.134172 2.489549 1.097114 1.854938 0.000000 11 C 5.880597 6.753179 6.041194 5.458932 6.993473 12 H 4.927079 5.740732 5.201014 4.760966 6.157378 13 H 6.091095 7.044639 6.009097 5.279199 6.891972 14 C 6.908661 7.726624 7.204981 6.659604 8.196799 15 H 7.874581 8.736622 8.081987 7.445806 9.062973 16 H 7.018429 7.728861 7.506068 7.093370 8.522976 11 12 13 14 15 11 C 0.000000 12 H 1.099542 0.000000 13 H 1.098650 1.846778 0.000000 14 C 1.326491 2.135669 2.130046 0.000000 15 H 2.133444 3.126020 2.514792 1.099983 0.000000 16 H 2.129496 2.519966 3.117799 1.096100 1.846028 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 -1.608908 -0.975678 0.143835 2 1 0 -1.824958 -2.008538 0.469557 3 6 0 -0.357580 -0.516087 0.102464 4 1 0 0.501211 -1.130279 0.402875 5 1 0 -0.109881 0.493709 -0.251657 6 6 0 -2.776608 -0.200681 -0.236048 7 1 0 -3.529887 -0.753124 -0.825172 8 6 0 -2.973754 1.074336 0.102891 9 1 0 -2.251036 1.640013 0.708781 10 1 0 -3.873876 1.629220 -0.189590 11 6 0 3.045760 0.617588 -0.127004 12 1 0 2.115882 0.260371 -0.592531 13 1 0 3.005697 1.658356 0.222610 14 6 0 4.127644 -0.138877 0.002864 15 1 0 5.054644 0.221842 0.472454 16 1 0 4.172881 -1.175181 -0.351343 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4692115 0.7847573 0.7326414 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 122.8521783158 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000095 -0.000590 Ang= 0.07 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) = 0.752659709518E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0036 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 0.000607352 -0.000097288 0.000046845 2 1 0.000035182 -0.000099862 -0.000065390 3 6 0.000109454 0.001175873 -0.000146140 4 1 0.000134101 0.000062763 0.000031116 5 1 -0.000594810 -0.000985226 -0.000487643 6 6 -0.001550198 -0.000059888 0.000496284 7 1 0.000085359 0.000032638 -0.000114391 8 6 0.000711495 -0.000953062 -0.000556934 9 1 -0.000212294 0.000951872 0.000740757 10 1 0.000014947 0.000259739 -0.000010606 11 6 0.001049353 -0.000740493 0.000117097 12 1 0.000656943 0.000041147 -0.000401262 13 1 0.000022277 -0.000045532 -0.000239741 14 6 -0.000414718 -0.001476388 0.001004372 15 1 -0.000870507 0.000676235 0.000396282 16 1 0.000216063 0.001257471 -0.000810646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550198 RMS 0.000624152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494329 RMS 0.000516679 Search for a saddle point. Step number 63 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 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 0 0 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 --- -0.80131 -0.00531 0.00087 0.01146 0.02349 Eigenvalues --- 0.03547 0.04011 0.04632 0.05828 0.06329 Eigenvalues --- 0.07345 0.08242 0.08762 0.09649 0.09990 Eigenvalues --- 0.10640 0.11433 0.11627 0.11675 0.14238 Eigenvalues --- 0.15289 0.16960 0.22327 0.23099 0.26054 Eigenvalues --- 0.32927 0.34856 0.36024 0.37407 0.38179 Eigenvalues --- 0.38875 0.40448 0.47919 0.57102 0.57786 Eigenvalues --- 0.59297 0.80063 0.85580 1.09259 1.28794 Eigenvalues --- 1.42741 26.03553 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 -0.37825 -0.36982 -0.36362 -0.31118 -0.29551 D2 D4 D7 D5 D15 1 -0.27157 -0.25590 -0.23180 -0.21717 -0.21527 RFO step: Lambda0=2.709771002D-06 Lambda=-5.31672449D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12802748 RMS(Int)= 0.04090817 Iteration 2 RMS(Cart)= 0.04419755 RMS(Int)= 0.00637875 Iteration 3 RMS(Cart)= 0.00386355 RMS(Int)= 0.00249081 Iteration 4 RMS(Cart)= 0.00041091 RMS(Int)= 0.00249017 Iteration 5 RMS(Cart)= 0.00000453 RMS(Int)= 0.00249017 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00249017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08691 0.00000 0.00000 -0.00050 -0.00050 2.08641 R2 2.52033 0.00018 0.00000 0.00482 0.00482 2.52514 R3 2.74398 0.00110 0.00000 0.00476 0.00476 2.74874 R4 2.07440 0.00008 0.00000 -0.00292 -0.00292 2.07148 R5 2.07564 0.00027 0.00000 0.00803 0.00741 2.08306 R6 5.97254 0.00073 0.00000 0.16488 0.16464 6.13717 R7 2.08700 -0.00001 0.00000 -0.00225 -0.00225 2.08476 R8 2.52080 -0.00029 0.00000 -0.00087 -0.00087 2.51992 R9 2.07820 -0.00101 0.00000 -0.02178 -0.02178 2.05642 R10 2.07325 0.00001 0.00000 -0.00018 -0.00018 2.07307 R11 2.07783 -0.00050 0.00000 -0.00176 -0.00042 2.07742 R12 2.07615 -0.00008 0.00000 -0.00012 -0.00012 2.07603 R13 2.50670 -0.00119 0.00000 -0.00252 -0.00252 2.50418 R14 2.07867 -0.00112 0.00000 -0.02781 -0.02781 2.05086 R15 2.07133 0.00149 0.00000 0.02851 0.02851 2.09984 A1 2.11180 -0.00055 0.00000 -0.00940 -0.00941 2.10239 A2 2.00316 -0.00039 0.00000 0.00556 0.00555 2.00870 A3 2.16817 0.00094 0.00000 0.00373 0.00372 2.17189 A4 2.13261 -0.00011 0.00000 0.01942 0.01559 2.14820 A5 2.13932 0.00034 0.00000 -0.01716 -0.00819 2.13114 A6 2.01108 -0.00022 0.00000 -0.00201 -0.00723 2.00385 A7 2.00543 -0.00051 0.00000 0.00172 0.00165 2.00708 A8 2.16823 0.00071 0.00000 -0.01837 -0.01844 2.14979 A9 2.10931 -0.00019 0.00000 0.01624 0.01616 2.12547 A10 2.13473 0.00064 0.00000 -0.00314 -0.00315 2.13158 A11 2.13760 -0.00058 0.00000 -0.00862 -0.00863 2.12897 A12 2.01075 -0.00005 0.00000 0.01188 0.01187 2.02262 A13 0.50779 0.00009 0.00000 -0.00063 -0.00171 0.50608 A14 1.58407 0.00014 0.00000 -0.03220 -0.03220 1.55187 A15 2.49120 -0.00032 0.00000 0.03876 0.03919 2.53039 A16 1.99506 0.00018 0.00000 -0.01740 -0.01775 1.97731 A17 2.14829 -0.00031 0.00000 0.02225 0.02216 2.17046 A18 2.13983 0.00012 0.00000 -0.00484 -0.00447 2.13536 A19 2.14376 -0.00040 0.00000 -0.00959 -0.00961 2.13415 A20 2.14265 0.00007 0.00000 -0.00056 -0.00058 2.14206 A21 1.99678 0.00033 0.00000 0.01013 0.01010 2.00688 A22 1.98565 0.00060 0.00000 -0.07258 -0.08309 1.90256 A23 4.37058 -0.00017 0.00000 0.09443 0.10291 4.47349 D1 -0.01853 0.00013 0.00000 -0.00221 -0.00510 -0.02362 D2 3.10182 0.00108 0.00000 0.01231 0.01524 3.11706 D3 3.13587 0.00010 0.00000 0.00821 0.00528 3.14114 D4 -0.02697 0.00105 0.00000 0.02272 0.02561 -0.00136 D5 -0.71773 0.00041 0.00000 0.03826 0.03823 -0.67951 D6 2.40164 0.00069 0.00000 0.01679 0.01687 2.41851 D7 2.41178 0.00044 0.00000 0.02833 0.02826 2.44003 D8 -0.75204 0.00072 0.00000 0.00687 0.00690 -0.74514 D9 0.66239 -0.00016 0.00000 0.29527 0.29292 0.95531 D10 2.67039 0.00006 0.00000 0.33716 0.33836 3.00875 D11 -0.99148 0.00008 0.00000 0.29982 0.29830 -0.69318 D12 1.86398 -0.00014 0.00000 0.25339 0.25006 2.11404 D13 -2.41121 0.00007 0.00000 0.29528 0.29551 -2.11570 D14 0.21011 0.00010 0.00000 0.25794 0.25545 0.46556 D15 -0.00226 0.00039 0.00000 0.00100 0.00105 -0.00120 D16 -3.12777 -0.00020 0.00000 -0.00842 -0.00837 -3.13614 D17 3.11586 0.00068 0.00000 -0.02188 -0.02193 3.09393 D18 -0.00966 0.00009 0.00000 -0.03130 -0.03135 -0.04101 D19 -2.61426 0.00002 0.00000 -0.00272 -0.00488 -2.61914 D20 0.53006 -0.00006 0.00000 0.00992 0.00776 0.53782 D21 -3.13784 -0.00002 0.00000 0.00284 0.00446 -3.13339 D22 0.00647 -0.00009 0.00000 0.01548 0.01710 0.02357 D23 0.00506 -0.00010 0.00000 -0.00918 -0.00865 -0.00358 D24 -3.13381 -0.00018 0.00000 0.00346 0.00399 -3.12981 Item Value Threshold Converged? Maximum Force 0.001494 0.000015 NO RMS Force 0.000517 0.000010 NO Maximum Displacement 0.504895 0.000060 NO RMS Displacement 0.165580 0.000040 NO Predicted change in Energy=-1.017053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482703 1.016624 -0.665985 2 1 0 -1.567775 1.552879 -1.627330 3 6 0 -0.422211 0.244069 -0.412857 4 1 0 0.388761 0.086303 -1.133303 5 1 0 -0.298534 -0.285270 0.546093 6 6 0 -2.574807 1.246024 0.267004 7 1 0 -2.953011 2.281960 0.296398 8 6 0 -3.123291 0.277053 1.000791 9 1 0 -2.783244 -0.755091 0.943783 10 1 0 -3.950091 0.471287 1.695144 11 6 0 2.767208 -1.288516 0.169299 12 1 0 2.034330 -0.502831 0.401889 13 1 0 2.462327 -2.284277 0.519154 14 6 0 3.904823 -1.082086 -0.478202 15 1 0 4.601348 -1.885182 -0.696595 16 1 0 4.224591 -0.076094 -0.825285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104079 0.000000 3 C 1.336249 2.121379 0.000000 4 H 2.141556 2.494583 1.096179 0.000000 5 H 2.136894 3.116654 1.102306 1.852245 0.000000 6 C 1.454573 2.167204 2.469777 3.476859 2.757566 7 H 2.165424 2.480154 3.325807 4.246457 3.701252 8 C 2.452883 3.309741 3.048824 4.114032 2.915855 9 H 2.724286 3.662610 2.900564 3.883793 2.559819 10 H 3.458370 4.228960 4.115973 5.193646 3.902123 11 C 4.906436 5.485753 3.586100 3.040380 3.247653 12 H 3.977264 4.617233 2.693745 2.326326 2.347421 13 H 5.278614 5.964301 3.947371 3.556676 3.408682 14 C 5.784919 6.181656 4.526166 3.762576 4.399126 15 H 6.740705 7.123526 5.463548 4.671548 5.302154 16 H 5.813141 6.070283 4.676041 3.851602 4.731077 6 7 8 9 10 6 C 0.000000 7 H 1.103207 0.000000 8 C 1.333486 2.131858 0.000000 9 H 2.122719 3.109921 1.088211 0.000000 10 H 2.128663 2.495836 1.097019 1.852047 0.000000 11 C 5.913592 6.744283 6.151452 5.629555 7.109656 12 H 4.931616 5.713122 5.250520 4.854514 6.199573 13 H 6.156243 7.087032 6.163726 5.480396 7.077796 14 C 6.925391 7.677675 7.309519 6.845379 8.296751 15 H 7.888611 8.684437 8.199173 7.648539 9.186973 16 H 7.012339 7.637837 7.579620 7.259503 8.571908 11 12 13 14 15 11 C 0.000000 12 H 1.099322 0.000000 13 H 1.098586 1.835887 0.000000 14 C 1.325156 2.146821 2.126212 0.000000 15 H 2.114203 3.115629 2.492535 1.085268 0.000000 16 H 2.140824 2.546625 3.128764 1.111188 1.852379 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 -1.574287 -0.940046 0.183091 2 1 0 -1.725295 -1.987657 0.497256 3 6 0 -0.357410 -0.389467 0.223523 4 1 0 0.529846 -0.924547 0.581399 5 1 0 -0.171794 0.646258 -0.104959 6 6 0 -2.770671 -0.257939 -0.285073 7 1 0 -3.451804 -0.876357 -0.893911 8 6 0 -3.062374 1.004024 0.032012 9 1 0 -2.415761 1.605221 0.668137 10 1 0 -3.973294 1.497921 -0.328182 11 6 0 3.075395 0.606185 -0.067409 12 1 0 2.116106 0.354051 -0.541437 13 1 0 3.060454 1.571536 0.456771 14 6 0 4.151644 -0.166248 -0.100174 15 1 0 5.080532 0.113080 0.386600 16 1 0 4.177223 -1.138554 -0.637486 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0950367 0.7704197 0.7264148 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 122.7925003273 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008350 0.000241 -0.003339 Ang= 1.03 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) = 0.756618283862E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0036 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 0.004505665 0.000126353 0.000265109 2 1 -0.000611944 0.000264397 0.000018177 3 6 -0.004286862 0.000074149 0.003282983 4 1 0.000026180 0.000858225 -0.001039664 5 1 -0.000368628 0.000760116 -0.002136986 6 6 0.001345473 -0.001843367 -0.004331274 7 1 0.000307729 0.000069642 0.001040299 8 6 -0.002615944 0.007090529 0.001677296 9 1 0.001881057 -0.006633982 0.001011334 10 1 -0.000650773 -0.000558573 0.000152226 11 6 -0.002404704 -0.001431816 0.000657594 12 1 0.001900969 0.001451956 -0.000808493 13 1 0.000343650 -0.000914730 0.000011045 14 6 -0.002966190 0.014137109 0.000474570 15 1 0.006329137 -0.005834146 -0.002409604 16 1 -0.002734813 -0.007615863 0.002135388 ------------------------------------------------------------------- Cartesian Forces: Max 0.014137109 RMS 0.003433662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008864193 RMS 0.002082016 Search for a saddle point. Step number 64 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 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 0 0 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 --- -0.81377 0.00009 0.00113 0.01134 0.02245 Eigenvalues --- 0.03431 0.04009 0.04494 0.05853 0.06197 Eigenvalues --- 0.07224 0.08052 0.08782 0.09909 0.10027 Eigenvalues --- 0.10754 0.11424 0.11621 0.12174 0.14311 Eigenvalues --- 0.15559 0.18603 0.23091 0.23193 0.26032 Eigenvalues --- 0.32941 0.34882 0.36030 0.37414 0.38284 Eigenvalues --- 0.38953 0.40457 0.47792 0.57105 0.57734 Eigenvalues --- 0.59255 0.80233 0.85825 1.09484 1.30527 Eigenvalues --- 1.43497 27.49671 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 0.37416 0.36818 0.36043 0.31340 0.29871 D2 D4 D7 D5 D15 1 0.26770 0.25301 0.22959 0.21586 0.21442 RFO step: Lambda0=8.182755300D-06 Lambda=-9.93914810D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02627672 RMS(Int)= 0.00133081 Iteration 2 RMS(Cart)= 0.00252388 RMS(Int)= 0.00022210 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00022209 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08641 0.00016 0.00000 0.00061 0.00061 2.08702 R2 2.52514 -0.00413 0.00000 -0.00542 -0.00542 2.51973 R3 2.74874 -0.00079 0.00000 -0.00539 -0.00539 2.74336 R4 2.07148 0.00058 0.00000 0.00333 0.00333 2.07481 R5 2.08306 -0.00183 0.00000 -0.00756 -0.00752 2.07554 R6 6.13717 0.00045 0.00000 -0.02137 -0.02135 6.11582 R7 2.08476 -0.00001 0.00000 0.00215 0.00215 2.08691 R8 2.51992 0.00221 0.00000 0.00115 0.00115 2.52107 R9 2.05642 0.00683 0.00000 0.02705 0.02705 2.08347 R10 2.07307 0.00049 0.00000 -0.00012 -0.00012 2.07295 R11 2.07742 -0.00048 0.00000 -0.00285 -0.00296 2.07445 R12 2.07603 0.00074 0.00000 0.00215 0.00215 2.07817 R13 2.50418 0.00055 0.00000 0.00281 0.00281 2.50699 R14 2.05086 0.00886 0.00000 0.03184 0.03184 2.08270 R15 2.09984 -0.00835 0.00000 -0.02803 -0.02803 2.07181 A1 2.10239 0.00072 0.00000 0.00870 0.00869 2.11108 A2 2.00870 -0.00064 0.00000 -0.00463 -0.00464 2.00407 A3 2.17189 -0.00008 0.00000 -0.00398 -0.00398 2.16790 A4 2.14820 -0.00173 0.00000 -0.01506 -0.01487 2.13333 A5 2.13114 0.00097 0.00000 0.00979 0.00895 2.14008 A6 2.00385 0.00076 0.00000 0.00528 0.00559 2.00944 A7 2.00708 -0.00137 0.00000 -0.00098 -0.00100 2.00609 A8 2.14979 0.00371 0.00000 0.01807 0.01806 2.16785 A9 2.12547 -0.00231 0.00000 -0.01673 -0.01674 2.10873 A10 2.13158 0.00117 0.00000 0.00086 0.00084 2.13242 A11 2.12897 0.00003 0.00000 0.01215 0.01214 2.14111 A12 2.02262 -0.00119 0.00000 -0.01307 -0.01309 2.00953 A13 0.50608 0.00072 0.00000 0.01468 0.01490 0.52099 A14 1.55187 0.00076 0.00000 -0.00095 -0.00089 1.55099 A15 2.53039 -0.00135 0.00000 -0.00810 -0.00829 2.52210 A16 1.97731 0.00103 0.00000 0.00565 0.00555 1.98286 A17 2.17046 -0.00149 0.00000 -0.00996 -0.00986 2.16060 A18 2.13536 0.00046 0.00000 0.00437 0.00435 2.13971 A19 2.13415 0.00162 0.00000 0.00741 0.00740 2.14155 A20 2.14206 -0.00089 0.00000 -0.00114 -0.00115 2.14091 A21 2.00688 -0.00073 0.00000 -0.00620 -0.00620 2.00068 A22 1.90256 0.00066 0.00000 0.00495 0.00577 1.90833 A23 4.47349 -0.00020 0.00000 -0.00451 -0.00535 4.46814 D1 -0.02362 0.00048 0.00000 -0.02389 -0.02357 -0.04719 D2 3.11706 0.00042 0.00000 0.00668 0.00638 3.12344 D3 3.14114 0.00022 0.00000 -0.02826 -0.02796 3.11318 D4 -0.00136 0.00016 0.00000 0.00231 0.00199 0.00063 D5 -0.67951 -0.00003 0.00000 -0.00087 -0.00088 -0.68039 D6 2.41851 0.00081 0.00000 0.00800 0.00803 2.42654 D7 2.44003 0.00024 0.00000 0.00345 0.00342 2.44345 D8 -0.74514 0.00108 0.00000 0.01232 0.01234 -0.73280 D9 0.95531 -0.00050 0.00000 0.09506 0.09525 1.05055 D10 3.00875 0.00000 0.00000 0.09205 0.09201 3.10076 D11 -0.69318 0.00050 0.00000 0.09123 0.09131 -0.60187 D12 2.11404 -0.00045 0.00000 -0.02534 -0.02503 2.08902 D13 -2.11570 0.00006 0.00000 -0.02835 -0.02826 -2.14396 D14 0.46556 0.00055 0.00000 -0.02916 -0.02896 0.43659 D15 -0.00120 0.00024 0.00000 -0.01207 -0.01204 -0.01324 D16 -3.13614 -0.00010 0.00000 -0.00090 -0.00087 -3.13702 D17 3.09393 0.00117 0.00000 -0.00215 -0.00217 3.09175 D18 -0.04101 0.00083 0.00000 0.00902 0.00899 -0.03202 D19 -2.61914 0.00030 0.00000 0.02486 0.02503 -2.59411 D20 0.53782 -0.00012 0.00000 0.01946 0.01964 0.55746 D21 -3.13339 -0.00022 0.00000 0.00197 0.00179 -3.13160 D22 0.02357 -0.00064 0.00000 -0.00343 -0.00361 0.01996 D23 -0.00358 0.00015 0.00000 0.00804 0.00804 0.00446 D24 -3.12981 -0.00027 0.00000 0.00264 0.00265 -3.12717 Item Value Threshold Converged? Maximum Force 0.008864 0.000015 NO RMS Force 0.002082 0.000010 NO Maximum Displacement 0.059656 0.000060 NO RMS Displacement 0.028391 0.000040 NO Predicted change in Energy=-5.117159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469554 1.027413 -0.661183 2 1 0 -1.555729 1.565906 -1.621551 3 6 0 -0.404357 0.272045 -0.391581 4 1 0 0.403426 0.117871 -1.119034 5 1 0 -0.282736 -0.261654 0.560623 6 6 0 -2.577198 1.233065 0.254422 7 1 0 -2.975196 2.262880 0.279983 8 6 0 -3.127107 0.269155 0.994882 9 1 0 -2.777725 -0.775671 0.952124 10 1 0 -3.967089 0.452101 1.676261 11 6 0 2.764418 -1.283412 0.180016 12 1 0 2.051009 -0.483213 0.416221 13 1 0 2.456116 -2.271870 0.550539 14 6 0 3.891744 -1.092047 -0.492662 15 1 0 4.591049 -1.910757 -0.727937 16 1 0 4.206650 -0.104962 -0.851123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104404 0.000000 3 C 1.333383 2.124279 0.000000 4 H 2.131889 2.487493 1.097940 0.000000 5 H 2.136128 3.118073 1.098326 1.853674 0.000000 6 C 1.451723 2.161818 2.462136 3.466145 2.755450 7 H 2.163129 2.473154 3.320186 4.239505 3.701537 8 C 2.462720 3.316099 3.055430 4.117790 2.925882 9 H 2.750488 3.687826 2.921665 3.899723 2.577297 10 H 3.468761 4.234475 4.123281 5.198729 3.915169 11 C 4.896330 5.479774 3.575934 3.037335 3.236355 12 H 3.979593 4.621685 2.692914 2.330845 2.348681 13 H 5.269196 5.961661 3.942259 3.565371 3.397408 14 C 5.767498 6.165556 4.508598 3.744944 4.384660 15 H 6.735593 7.118189 5.461853 4.669526 5.304121 16 H 5.791170 6.048998 4.649162 3.819155 4.708733 6 7 8 9 10 6 C 0.000000 7 H 1.104343 0.000000 8 C 1.334093 2.123464 0.000000 9 H 2.135889 3.118263 1.102524 0.000000 10 H 2.136194 2.492461 1.096957 1.856444 0.000000 11 C 5.905172 6.747544 6.146912 5.618656 7.110832 12 H 4.938835 5.729077 5.264389 4.867175 6.219325 13 H 6.140563 7.080700 6.150336 5.458294 7.067165 14 C 6.914586 7.681626 7.302734 6.831495 8.297582 15 H 7.888752 8.699610 8.203051 7.642634 9.198096 16 H 7.002367 7.646241 7.571769 7.244518 8.573680 11 12 13 14 15 11 C 0.000000 12 H 1.097754 0.000000 13 H 1.099721 1.838871 0.000000 14 C 1.326643 2.141274 2.131028 0.000000 15 H 2.134132 3.130300 2.514526 1.102119 0.000000 16 H 2.128856 2.529036 3.118416 1.096356 1.850360 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 -1.565934 -0.944268 0.175035 2 1 0 -1.718554 -1.991074 0.492228 3 6 0 -0.351627 -0.393642 0.188451 4 1 0 0.532367 -0.933993 0.551832 5 1 0 -0.166158 0.638915 -0.136739 6 6 0 -2.768151 -0.258880 -0.263619 7 1 0 -3.465817 -0.876003 -0.856912 8 6 0 -3.063507 1.006137 0.040191 9 1 0 -2.405459 1.627878 0.669452 10 1 0 -3.982272 1.498329 -0.301765 11 6 0 3.069576 0.611793 -0.079453 12 1 0 2.123748 0.347408 -0.569935 13 1 0 3.047105 1.590128 0.422288 14 6 0 4.143354 -0.167297 -0.078689 15 1 0 5.081482 0.112249 0.427708 16 1 0 4.171296 -1.136904 -0.589646 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1109140 0.7730035 0.7277474 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 122.8020848289 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 -0.000103 -0.000231 Ang= 0.04 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) = 0.753011368358E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0036 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 0.000768149 0.000991320 0.000200303 2 1 0.000022582 -0.000078763 -0.000014952 3 6 -0.000943789 -0.002411028 -0.001523138 4 1 0.000725459 0.001172289 0.000512702 5 1 0.000034996 0.000144418 0.000078788 6 6 -0.002497820 -0.000110757 0.000021224 7 1 0.000568050 0.000236125 0.000493962 8 6 0.001358523 -0.002819439 -0.000703649 9 1 -0.000424208 0.002726274 0.001199245 10 1 -0.000097983 0.000368878 -0.000324028 11 6 0.000839644 -0.002896961 -0.000164852 12 1 0.000706293 0.001766886 -0.000375449 13 1 0.000623515 0.000033937 -0.000576662 14 6 -0.000208383 -0.001940949 0.001425230 15 1 -0.001722156 0.001878580 0.000666711 16 1 0.000247129 0.000939191 -0.000915435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896961 RMS 0.001185609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002764541 RMS 0.000786648 Search for a saddle point. Step number 65 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 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 0 0 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 --- -0.81996 -0.00374 0.00085 0.01161 0.02240 Eigenvalues --- 0.03387 0.04007 0.04463 0.05857 0.06158 Eigenvalues --- 0.07343 0.08049 0.08842 0.09945 0.10060 Eigenvalues --- 0.10811 0.11466 0.11624 0.12418 0.14364 Eigenvalues --- 0.15680 0.19500 0.23268 0.23954 0.26757 Eigenvalues --- 0.33215 0.34976 0.36038 0.37434 0.38527 Eigenvalues --- 0.39074 0.40705 0.47753 0.57143 0.57750 Eigenvalues --- 0.59266 0.80362 0.85788 1.09551 1.31122 Eigenvalues --- 1.44269 28.20914 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 0.37380 0.36670 0.36043 0.31526 0.30092 D2 D4 D7 D5 D15 1 0.26423 0.24988 0.22848 0.21511 0.21350 RFO step: Lambda0=4.626639986D-06 Lambda=-3.74299675D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04814581 RMS(Int)= 0.05942974 Iteration 2 RMS(Cart)= 0.03708384 RMS(Int)= 0.01618920 Iteration 3 RMS(Cart)= 0.01388140 RMS(Int)= 0.00344210 Iteration 4 RMS(Cart)= 0.00224737 RMS(Int)= 0.00341946 Iteration 5 RMS(Cart)= 0.00001789 RMS(Int)= 0.00341945 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00341945 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00341945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08702 -0.00003 0.00000 -0.00019 -0.00019 2.08683 R2 2.51973 0.00081 0.00000 0.00147 0.00147 2.52120 R3 2.74336 0.00132 0.00000 0.00466 0.00466 2.74802 R4 2.07481 0.00003 0.00000 0.00188 0.00188 2.07669 R5 2.07554 0.00031 0.00000 0.00702 0.00618 2.08172 R6 6.11582 0.00049 0.00000 -0.11262 -0.11197 6.00386 R7 2.08691 0.00003 0.00000 -0.00034 -0.00034 2.08657 R8 2.52107 -0.00045 0.00000 -0.00076 -0.00076 2.52031 R9 2.08347 -0.00276 0.00000 -0.02783 -0.02783 2.05564 R10 2.07295 -0.00006 0.00000 0.00127 0.00127 2.07422 R11 2.07445 0.00073 0.00000 0.00164 0.00059 2.07504 R12 2.07817 -0.00040 0.00000 -0.00132 -0.00132 2.07685 R13 2.50699 -0.00190 0.00000 -0.00593 -0.00593 2.50106 R14 2.08270 -0.00263 0.00000 -0.02834 -0.02834 2.05436 R15 2.07181 0.00122 0.00000 0.02095 0.02095 2.09276 A1 2.11108 -0.00055 0.00000 -0.00378 -0.00378 2.10730 A2 2.00407 -0.00046 0.00000 -0.00003 -0.00003 2.00404 A3 2.16790 0.00101 0.00000 0.00374 0.00374 2.17164 A4 2.13333 -0.00020 0.00000 -0.00409 -0.00151 2.13182 A5 2.14008 0.00048 0.00000 0.03302 0.02681 2.16690 A6 2.00944 -0.00026 0.00000 -0.03005 -0.02653 1.98291 A7 2.00609 -0.00052 0.00000 -0.00242 -0.00252 2.00357 A8 2.16785 0.00076 0.00000 -0.00467 -0.00477 2.16308 A9 2.10873 -0.00022 0.00000 0.00788 0.00778 2.11651 A10 2.13242 0.00087 0.00000 0.00862 0.00862 2.14104 A11 2.14111 -0.00089 0.00000 -0.01864 -0.01864 2.12246 A12 2.00953 0.00003 0.00000 0.01006 0.01006 2.01959 A13 0.52099 0.00043 0.00000 0.02559 0.02907 0.55006 A14 1.55099 0.00059 0.00000 0.00751 0.00812 1.55910 A15 2.52210 -0.00075 0.00000 -0.01518 -0.01728 2.50482 A16 1.98286 0.00090 0.00000 0.02150 0.02121 2.00407 A17 2.16060 -0.00100 0.00000 -0.02460 -0.02436 2.13624 A18 2.13971 0.00010 0.00000 0.00316 0.00310 2.14281 A19 2.14155 -0.00031 0.00000 0.00486 0.00478 2.14634 A20 2.14091 0.00034 0.00000 0.00468 0.00460 2.14552 A21 2.00068 -0.00003 0.00000 -0.00935 -0.00943 1.99125 A22 1.90833 0.00021 0.00000 0.03563 0.04215 1.95048 A23 4.46814 0.00024 0.00000 -0.04707 -0.06185 4.40629 D1 -0.04719 0.00115 0.00000 -0.03393 -0.02655 -0.07374 D2 3.12344 0.00001 0.00000 0.01545 0.00808 3.13151 D3 3.11318 0.00118 0.00000 -0.02959 -0.02221 3.09097 D4 0.00063 0.00003 0.00000 0.01979 0.01241 0.01304 D5 -0.68039 0.00024 0.00000 -0.03390 -0.03386 -0.71425 D6 2.42654 0.00087 0.00000 -0.00761 -0.00765 2.41890 D7 2.44345 0.00022 0.00000 -0.03804 -0.03801 2.40545 D8 -0.73280 0.00084 0.00000 -0.01175 -0.01179 -0.74459 D9 1.05055 -0.00044 0.00000 0.38743 0.39054 1.44110 D10 3.10076 0.00017 0.00000 0.38704 0.38468 -2.79775 D11 -0.60187 0.00013 0.00000 0.39704 0.39829 -0.20358 D12 2.08902 -0.00047 0.00000 -0.16189 -0.15475 1.93426 D13 -2.14396 0.00013 0.00000 -0.16229 -0.16062 -2.30458 D14 0.43659 0.00010 0.00000 -0.15228 -0.14700 0.28959 D15 -0.01324 0.00065 0.00000 0.00136 0.00132 -0.01193 D16 -3.13702 -0.00013 0.00000 -0.00106 -0.00110 -3.13812 D17 3.09175 0.00131 0.00000 0.02891 0.02894 3.12070 D18 -0.03202 0.00053 0.00000 0.02649 0.02653 -0.00549 D19 -2.59411 -0.00003 0.00000 0.02846 0.03284 -2.56127 D20 0.55746 -0.00030 0.00000 0.00422 0.00860 0.56606 D21 -3.13160 -0.00007 0.00000 0.00079 -0.00325 -3.13485 D22 0.01996 -0.00034 0.00000 -0.02344 -0.02748 -0.00752 D23 0.00446 0.00001 0.00000 0.01603 0.01569 0.02015 D24 -3.12717 -0.00026 0.00000 -0.00821 -0.00854 -3.13571 Item Value Threshold Converged? Maximum Force 0.002765 0.000015 NO RMS Force 0.000787 0.000010 NO Maximum Displacement 0.257645 0.000060 NO RMS Displacement 0.098140 0.000040 NO Predicted change in Energy=-1.192765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460628 1.061490 -0.646630 2 1 0 -1.552092 1.593909 -1.609775 3 6 0 -0.356888 0.373155 -0.350073 4 1 0 0.466591 0.251229 -1.067481 5 1 0 -0.202204 -0.170062 0.595710 6 6 0 -2.604102 1.203581 0.240468 7 1 0 -3.038389 2.218086 0.277275 8 6 0 -3.117850 0.204200 0.958820 9 1 0 -2.720304 -0.807802 0.925479 10 1 0 -3.985120 0.353804 1.614757 11 6 0 2.753246 -1.271966 0.214776 12 1 0 2.090975 -0.421179 0.422879 13 1 0 2.445529 -2.220188 0.677413 14 6 0 3.844900 -1.156576 -0.524576 15 1 0 4.503782 -1.993606 -0.741580 16 1 0 4.160275 -0.201223 -0.987463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104303 0.000000 3 C 1.334163 2.122640 0.000000 4 H 2.132559 2.484341 1.098935 0.000000 5 H 2.154938 3.130168 1.101597 1.841460 0.000000 6 C 1.454190 2.163905 2.467451 3.470859 2.789661 7 H 2.163480 2.481861 3.314782 4.238134 3.721370 8 C 2.461463 3.313695 3.060172 4.117805 2.961910 9 H 2.748193 3.682452 2.933842 3.905091 2.618452 10 H 3.462333 4.225529 4.126136 5.198331 3.952638 11 C 4.893237 5.484356 3.563484 3.032012 3.177104 12 H 3.994500 4.632946 2.687090 2.304761 2.313352 13 H 5.270727 5.979928 3.954074 3.615073 3.349654 14 C 5.751812 6.153889 4.474993 3.699951 4.313618 15 H 6.702000 7.092082 5.420420 4.630810 5.221107 16 H 5.771062 6.020042 4.597928 3.722153 4.640973 6 7 8 9 10 6 C 0.000000 7 H 1.104164 0.000000 8 C 1.333690 2.127570 0.000000 9 H 2.128005 3.110843 1.087797 0.000000 10 H 2.125559 2.482076 1.097630 1.850458 0.000000 11 C 5.901710 6.762204 6.099380 5.538980 7.071680 12 H 4.971606 5.770380 5.273536 4.852884 6.240200 13 H 6.116526 7.066240 6.075198 5.361175 6.989800 14 C 6.909795 7.707852 7.247901 6.732474 8.256344 15 H 7.855472 8.698319 8.112396 7.508171 9.117242 16 H 7.016986 7.698921 7.544765 7.167262 8.568959 11 12 13 14 15 11 C 0.000000 12 H 1.098066 0.000000 13 H 1.099022 1.851197 0.000000 14 C 1.323504 2.124790 2.129387 0.000000 15 H 2.121262 3.106466 2.510236 1.087122 0.000000 16 H 2.138129 2.513851 3.128639 1.107440 1.841491 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 -1.570795 -0.952237 0.156374 2 1 0 -1.729375 -1.989934 0.499186 3 6 0 -0.341855 -0.437788 0.085386 4 1 0 0.544446 -0.991865 0.424690 5 1 0 -0.118465 0.585285 -0.256574 6 6 0 -2.782356 -0.242147 -0.221196 7 1 0 -3.513027 -0.843181 -0.790456 8 6 0 -3.026038 1.031837 0.089147 9 1 0 -2.331207 1.639220 0.664993 10 1 0 -3.956359 1.529760 -0.213126 11 6 0 3.055595 0.617225 -0.121258 12 1 0 2.143855 0.285032 -0.635192 13 1 0 3.015612 1.642344 0.272924 14 6 0 4.123386 -0.155453 -0.001029 15 1 0 5.028497 0.161498 0.510978 16 1 0 4.168404 -1.186787 -0.401962 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9833402 0.7807360 0.7319780 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 122.9108713756 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000171 -0.000209 0.001033 Ang= -0.12 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) = 0.757003371847E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0036 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 0.001316494 0.000295933 0.002589140 2 1 -0.000153792 -0.000145631 -0.000070504 3 6 -0.000863829 -0.005393722 -0.002004366 4 1 0.000555042 0.002751006 0.000179034 5 1 -0.002528752 0.002818603 -0.000916436 6 6 0.002547390 0.000212087 -0.000839872 7 1 -0.000397922 -0.000328424 -0.000114838 8 6 -0.003360008 0.007129013 0.000191683 9 1 0.002564222 -0.006338074 0.000563616 10 1 -0.000333235 -0.000710875 0.000307442 11 6 -0.001144364 -0.000103585 0.002636302 12 1 -0.001037803 0.000246113 0.000442398 13 1 -0.000215972 0.000402460 -0.000528676 14 6 0.000294593 0.009540791 -0.004207451 15 1 0.004900404 -0.005985194 -0.001070843 16 1 -0.002142469 -0.004390502 0.002843372 ------------------------------------------------------------------- Cartesian Forces: Max 0.009540791 RMS 0.002867937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007792085 RMS 0.001776664 Search for a saddle point. Step number 66 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 65 66 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 0 0 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 --- -0.84681 0.00013 0.00170 0.01177 0.02185 Eigenvalues --- 0.03254 0.03994 0.04367 0.05839 0.06077 Eigenvalues --- 0.07513 0.08005 0.08862 0.09960 0.10082 Eigenvalues --- 0.10864 0.11473 0.11620 0.12741 0.14393 Eigenvalues --- 0.15691 0.20905 0.23241 0.24718 0.31467 Eigenvalues --- 0.33242 0.35054 0.36048 0.37439 0.38640 Eigenvalues --- 0.39510 0.43923 0.47560 0.57197 0.57736 Eigenvalues --- 0.59430 0.80594 0.85208 1.09613 1.31583 Eigenvalues --- 1.46142 30.14370 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 0.36698 0.36405 0.35686 0.31023 0.29935 D2 D4 D7 D5 D15 1 0.26647 0.25559 0.22366 0.21354 0.21190 RFO step: Lambda0=6.333441646D-06 Lambda=-7.40443617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02491830 RMS(Int)= 0.00331709 Iteration 2 RMS(Cart)= 0.00677768 RMS(Int)= 0.00027868 Iteration 3 RMS(Cart)= 0.00004897 RMS(Int)= 0.00027316 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00027316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08683 0.00000 0.00000 0.00045 0.00045 2.08728 R2 2.52120 -0.00233 0.00000 -0.00217 -0.00217 2.51903 R3 2.74802 -0.00074 0.00000 -0.00175 -0.00175 2.74627 R4 2.07669 -0.00001 0.00000 -0.00071 -0.00071 2.07597 R5 2.08172 -0.00211 0.00000 -0.00528 -0.00520 2.07651 R6 6.00386 0.00067 0.00000 -0.01887 -0.01893 5.98493 R7 2.08657 -0.00015 0.00000 0.00055 0.00055 2.08712 R8 2.52031 0.00095 0.00000 -0.00067 -0.00067 2.51964 R9 2.05564 0.00682 0.00000 0.02261 0.02261 2.07825 R10 2.07422 0.00035 0.00000 -0.00065 -0.00065 2.07358 R11 2.07504 0.00088 0.00000 0.00312 0.00322 2.07827 R12 2.07685 -0.00051 0.00000 -0.00180 -0.00180 2.07505 R13 2.50106 0.00381 0.00000 0.00495 0.00495 2.50602 R14 2.05436 0.00779 0.00000 0.02404 0.02404 2.07840 R15 2.09276 -0.00559 0.00000 -0.01689 -0.01689 2.07587 A1 2.10730 -0.00002 0.00000 0.00141 0.00140 2.10870 A2 2.00404 -0.00021 0.00000 -0.00242 -0.00243 2.00161 A3 2.17164 0.00023 0.00000 0.00094 0.00094 2.17258 A4 2.13182 0.00012 0.00000 -0.00384 -0.00424 2.12759 A5 2.16690 -0.00234 0.00000 -0.01037 -0.00994 2.15696 A6 1.98291 0.00227 0.00000 0.01580 0.01534 1.99825 A7 2.00357 -0.00040 0.00000 -0.00070 -0.00070 2.00287 A8 2.16308 0.00142 0.00000 0.00740 0.00739 2.17047 A9 2.11651 -0.00102 0.00000 -0.00675 -0.00676 2.10975 A10 2.14104 0.00011 0.00000 -0.00383 -0.00383 2.13721 A11 2.12246 0.00073 0.00000 0.01346 0.01345 2.13592 A12 2.01959 -0.00083 0.00000 -0.00957 -0.00957 2.01001 A13 0.55006 -0.00091 0.00000 -0.01509 -0.01519 0.53487 A14 1.55910 -0.00013 0.00000 0.00159 0.00160 1.56071 A15 2.50482 0.00042 0.00000 0.00709 0.00690 2.51172 A16 2.00407 -0.00051 0.00000 -0.00208 -0.00225 2.00182 A17 2.13624 0.00073 0.00000 0.00106 0.00131 2.13755 A18 2.14281 -0.00021 0.00000 0.00102 0.00094 2.14375 A19 2.14634 0.00038 0.00000 -0.00229 -0.00230 2.14403 A20 2.14552 -0.00106 0.00000 -0.00648 -0.00650 2.13902 A21 1.99125 0.00068 0.00000 0.00888 0.00887 2.00013 A22 1.95048 0.00044 0.00000 0.01418 0.01349 1.96397 A23 4.40629 0.00145 0.00000 -0.02566 -0.02455 4.38174 D1 -0.07374 0.00136 0.00000 0.02508 0.02454 -0.04920 D2 3.13151 0.00012 0.00000 -0.00813 -0.00759 3.12392 D3 3.09097 0.00141 0.00000 0.02934 0.02880 3.11977 D4 0.01304 0.00016 0.00000 -0.00387 -0.00333 0.00971 D5 -0.71425 0.00066 0.00000 -0.00627 -0.00627 -0.72052 D6 2.41890 0.00050 0.00000 -0.01265 -0.01266 2.40623 D7 2.40545 0.00062 0.00000 -0.01027 -0.01026 2.39519 D8 -0.74459 0.00046 0.00000 -0.01664 -0.01665 -0.76124 D9 1.44110 -0.00038 0.00000 -0.12954 -0.12984 1.31125 D10 -2.79775 0.00034 0.00000 -0.11961 -0.11938 -2.91712 D11 -0.20358 -0.00021 0.00000 -0.10090 -0.10095 -0.30452 D12 1.93426 -0.00083 0.00000 -0.04391 -0.04452 1.88974 D13 -2.30458 -0.00011 0.00000 -0.03397 -0.03406 -2.33864 D14 0.28959 -0.00065 0.00000 -0.01527 -0.01563 0.27396 D15 -0.01193 0.00063 0.00000 0.01226 0.01225 0.00033 D16 -3.13812 0.00020 0.00000 0.00782 0.00781 -3.13030 D17 3.12070 0.00046 0.00000 0.00552 0.00552 3.12622 D18 -0.00549 0.00003 0.00000 0.00108 0.00108 -0.00441 D19 -2.56127 -0.00069 0.00000 -0.03073 -0.03106 -2.59233 D20 0.56606 -0.00028 0.00000 -0.02055 -0.02088 0.54517 D21 -3.13485 0.00034 0.00000 0.00316 0.00344 -3.13141 D22 -0.00752 0.00075 0.00000 0.01334 0.01362 0.00610 D23 0.02015 -0.00050 0.00000 0.00277 0.00283 0.02298 D24 -3.13571 -0.00009 0.00000 0.01295 0.01301 -3.12270 Item Value Threshold Converged? Maximum Force 0.007792 0.000015 NO RMS Force 0.001777 0.000010 NO Maximum Displacement 0.085326 0.000060 NO RMS Displacement 0.031516 0.000040 NO Predicted change in Energy=-3.837484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474436 1.066073 -0.656900 2 1 0 -1.589001 1.600993 -1.616457 3 6 0 -0.360569 0.387304 -0.382133 4 1 0 0.458098 0.296381 -1.109007 5 1 0 -0.191928 -0.147044 0.563112 6 6 0 -2.601149 1.200379 0.251093 7 1 0 -3.035484 2.214553 0.302354 8 6 0 -3.111665 0.200173 0.969944 9 1 0 -2.708792 -0.822283 0.928021 10 1 0 -3.970926 0.336064 1.638709 11 6 0 2.746643 -1.274270 0.210126 12 1 0 2.075527 -0.421863 0.390418 13 1 0 2.430525 -2.214624 0.680821 14 6 0 3.856425 -1.167261 -0.507889 15 1 0 4.527035 -2.017615 -0.699814 16 1 0 4.177420 -0.220110 -0.962398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104542 0.000000 3 C 1.333013 2.122650 0.000000 4 H 2.128735 2.479946 1.098558 0.000000 5 H 2.145905 3.123775 1.098843 1.848011 0.000000 6 C 1.453262 2.161638 2.466225 3.467864 2.777994 7 H 2.162417 2.480041 3.310971 4.228054 3.705529 8 C 2.465142 3.312141 3.071101 4.132131 2.968322 9 H 2.757082 3.687895 2.948517 3.928115 2.631294 10 H 3.469178 4.227259 4.137766 5.212272 3.958678 11 C 4.903717 5.513742 3.573005 3.073190 3.167087 12 H 3.989118 4.642010 2.680700 2.319532 2.290568 13 H 5.272683 5.999417 3.961074 3.660478 3.341557 14 C 5.781700 6.208447 4.496168 3.748629 4.310110 15 H 6.747490 7.165225 5.456485 4.698751 5.230930 16 H 5.804401 6.082419 4.615085 3.757874 4.628577 6 7 8 9 10 6 C 0.000000 7 H 1.104456 0.000000 8 C 1.333337 2.123489 0.000000 9 H 2.135646 3.117782 1.099764 0.000000 10 H 2.132794 2.487894 1.097289 1.854678 0.000000 11 C 5.892745 6.753768 6.088602 5.521000 7.054060 12 H 4.952008 5.751598 5.256400 4.831052 6.220312 13 H 6.096282 7.045431 6.052331 5.330319 6.957165 14 C 6.919685 7.719557 7.253147 6.729258 8.254411 15 H 7.878497 8.723948 8.127509 7.512380 9.122710 16 H 7.031312 7.717070 7.552572 7.166325 8.571501 11 12 13 14 15 11 C 0.000000 12 H 1.099772 0.000000 13 H 1.098067 1.850500 0.000000 14 C 1.326126 2.129359 2.131476 0.000000 15 H 2.133154 3.121685 2.517999 1.099843 0.000000 16 H 2.129128 2.507741 3.119278 1.098504 1.849920 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 -1.585467 -0.958529 0.159182 2 1 0 -1.768526 -1.993173 0.499791 3 6 0 -0.347096 -0.469234 0.096321 4 1 0 0.525047 -1.053302 0.420451 5 1 0 -0.111744 0.546534 -0.250492 6 6 0 -2.779726 -0.227202 -0.229249 7 1 0 -3.512607 -0.813942 -0.811010 8 6 0 -3.018284 1.046125 0.086211 9 1 0 -2.313436 1.649976 0.676155 10 1 0 -3.937248 1.564103 -0.215859 11 6 0 3.051641 0.613034 -0.112600 12 1 0 2.133246 0.264835 -0.607381 13 1 0 3.001975 1.638096 0.277951 14 6 0 4.135988 -0.143501 -0.010343 15 1 0 5.054386 0.195033 0.491249 16 1 0 4.186571 -1.162314 -0.417986 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8230257 0.7794877 0.7301191 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 122.8297664526 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001642 0.000074 0.000589 Ang= -0.20 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) = 0.753237528425E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0036 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 -0.000031798 0.001220937 0.001799418 2 1 -0.000098893 -0.000203529 -0.000078565 3 6 0.000125221 -0.003009042 -0.002091189 4 1 0.000552159 0.001289279 0.000321965 5 1 -0.001425661 0.000969121 0.000033284 6 6 0.000108094 0.000236990 -0.000165166 7 1 -0.000187242 -0.000069130 -0.000308078 8 6 0.000596547 -0.001327671 0.000034271 9 1 -0.000294946 0.001035486 0.000423446 10 1 -0.000020883 0.000155188 -0.000070804 11 6 0.001308836 0.000510415 0.000704933 12 1 0.000026454 -0.000463722 0.000135500 13 1 -0.000347966 -0.000171914 -0.000582651 14 6 0.000226179 -0.000845615 -0.000479789 15 1 -0.000538028 0.000924347 0.000589139 16 1 0.000001927 -0.000251140 -0.000265714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009042 RMS 0.000826730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303745 RMS 0.000451927 Search for a saddle point. Step number 67 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 66 67 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 0 0 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 --- -0.83972 -0.00122 0.00154 0.01175 0.02183 Eigenvalues --- 0.03276 0.03992 0.04375 0.05835 0.06116 Eigenvalues --- 0.07495 0.07996 0.08875 0.09988 0.10066 Eigenvalues --- 0.10834 0.11459 0.11623 0.12658 0.14390 Eigenvalues --- 0.15701 0.20686 0.23294 0.24669 0.30642 Eigenvalues --- 0.33291 0.35055 0.36032 0.37435 0.38662 Eigenvalues --- 0.39456 0.42863 0.47561 0.57161 0.57720 Eigenvalues --- 0.59370 0.80555 0.85339 1.09609 1.31621 Eigenvalues --- 1.45864 29.86867 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 0.36833 0.36495 0.35754 0.31555 0.30390 D2 D4 D7 D5 D15 1 0.26247 0.25082 0.22438 0.21359 0.21275 RFO step: Lambda0=1.874583912D-06 Lambda=-1.32764027D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02759128 RMS(Int)= 0.05522712 Iteration 2 RMS(Cart)= 0.01261794 RMS(Int)= 0.01113828 Iteration 3 RMS(Cart)= 0.00190751 RMS(Int)= 0.00099971 Iteration 4 RMS(Cart)= 0.00031320 RMS(Int)= 0.00088118 Iteration 5 RMS(Cart)= 0.00001283 RMS(Int)= 0.00088117 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00088117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08728 -0.00002 0.00000 0.00022 0.00022 2.08750 R2 2.51903 0.00014 0.00000 0.00346 0.00346 2.52249 R3 2.74627 -0.00021 0.00000 -0.00579 -0.00579 2.74048 R4 2.07597 0.00009 0.00000 -0.00206 -0.00206 2.07392 R5 2.07651 -0.00031 0.00000 0.00397 0.00371 2.08022 R6 5.98493 0.00073 0.00000 0.01540 0.01533 6.00026 R7 2.08712 0.00000 0.00000 -0.00008 -0.00008 2.08703 R8 2.51964 0.00020 0.00000 0.00267 0.00267 2.52231 R9 2.07825 -0.00109 0.00000 -0.01522 -0.01522 2.06303 R10 2.07358 -0.00001 0.00000 0.00031 0.00031 2.07389 R11 2.07827 -0.00039 0.00000 -0.00095 -0.00048 2.07779 R12 2.07505 0.00000 0.00000 0.00306 0.00306 2.07810 R13 2.50602 -0.00019 0.00000 -0.00044 -0.00044 2.50558 R14 2.07840 -0.00115 0.00000 -0.01986 -0.01986 2.05854 R15 2.07587 -0.00011 0.00000 0.00455 0.00455 2.08042 A1 2.10870 -0.00009 0.00000 -0.00122 -0.00128 2.10742 A2 2.00161 -0.00013 0.00000 0.00072 0.00065 2.00226 A3 2.17258 0.00023 0.00000 0.00098 0.00091 2.17349 A4 2.12759 0.00047 0.00000 0.00707 0.00520 2.13278 A5 2.15696 -0.00130 0.00000 -0.02303 -0.02028 2.13667 A6 1.99825 0.00085 0.00000 0.01731 0.01529 2.01354 A7 2.00287 -0.00021 0.00000 0.00070 0.00069 2.00355 A8 2.17047 0.00030 0.00000 -0.00367 -0.00368 2.16679 A9 2.10975 -0.00009 0.00000 0.00283 0.00282 2.11257 A10 2.13721 0.00036 0.00000 -0.00218 -0.00221 2.13500 A11 2.13592 -0.00035 0.00000 -0.01094 -0.01097 2.12495 A12 2.01001 0.00000 0.00000 0.01300 0.01297 2.02298 A13 0.53487 -0.00054 0.00000 -0.03588 -0.03593 0.49893 A14 1.56071 -0.00007 0.00000 0.00377 0.00373 1.56443 A15 2.51172 0.00023 0.00000 0.00665 0.00684 2.51856 A16 2.00182 -0.00025 0.00000 -0.01582 -0.01598 1.98584 A17 2.13755 0.00044 0.00000 0.02180 0.02168 2.15923 A18 2.14375 -0.00018 0.00000 -0.00572 -0.00571 2.13804 A19 2.14403 -0.00027 0.00000 0.00143 0.00143 2.14546 A20 2.13902 0.00036 0.00000 0.00859 0.00858 2.14760 A21 2.00013 -0.00009 0.00000 -0.01000 -0.01000 1.99012 A22 1.96397 0.00049 0.00000 0.01149 0.00775 1.97172 A23 4.38174 0.00077 0.00000 0.01330 0.01612 4.39786 D1 -0.04920 0.00084 0.00000 0.02965 0.02846 -0.02074 D2 3.12392 0.00046 0.00000 -0.02588 -0.02471 3.09922 D3 3.11977 0.00061 0.00000 0.00708 0.00591 3.12568 D4 0.00971 0.00023 0.00000 -0.04845 -0.04726 -0.03754 D5 -0.72052 0.00044 0.00000 0.02385 0.02384 -0.69669 D6 2.40623 0.00048 0.00000 0.01353 0.01352 2.41976 D7 2.39519 0.00065 0.00000 0.04514 0.04515 2.44033 D8 -0.76124 0.00070 0.00000 0.03482 0.03483 -0.72641 D9 1.31125 -0.00022 0.00000 -0.42320 -0.42369 0.88757 D10 -2.91712 0.00031 0.00000 -0.42588 -0.42534 2.94072 D11 -0.30452 -0.00022 0.00000 -0.43020 -0.43054 -0.73507 D12 1.88974 -0.00051 0.00000 0.01152 0.01037 1.90011 D13 -2.33864 0.00002 0.00000 0.00883 0.00871 -2.32993 D14 0.27396 -0.00050 0.00000 0.00451 0.00351 0.27747 D15 0.00033 0.00029 0.00000 -0.01583 -0.01582 -0.01550 D16 -3.13030 0.00001 0.00000 -0.00171 -0.00171 -3.13201 D17 3.12622 0.00033 0.00000 -0.02677 -0.02677 3.09945 D18 -0.00441 0.00005 0.00000 -0.01265 -0.01265 -0.01706 D19 -2.59233 -0.00041 0.00000 -0.04068 -0.04146 -2.63380 D20 0.54517 -0.00032 0.00000 -0.03444 -0.03522 0.50995 D21 -3.13141 0.00020 0.00000 0.00295 0.00357 -3.12784 D22 0.00610 0.00028 0.00000 0.00919 0.00981 0.01591 D23 0.02298 -0.00052 0.00000 -0.02325 -0.02309 -0.00011 D24 -3.12270 -0.00044 0.00000 -0.01701 -0.01685 -3.13955 Item Value Threshold Converged? Maximum Force 0.001304 0.000015 NO RMS Force 0.000452 0.000010 NO Maximum Displacement 0.098557 0.000060 NO RMS Displacement 0.039736 0.000040 NO Predicted change in Energy=-5.717118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492612 1.085107 -0.665590 2 1 0 -1.628242 1.621918 -1.621469 3 6 0 -0.372799 0.401437 -0.419784 4 1 0 0.440565 0.328265 -1.152944 5 1 0 -0.192125 -0.110722 0.537724 6 6 0 -2.605378 1.199343 0.257331 7 1 0 -3.069049 2.200705 0.302111 8 6 0 -3.078578 0.188406 0.989210 9 1 0 -2.661199 -0.818772 0.932533 10 1 0 -3.929811 0.317111 1.669828 11 6 0 2.740474 -1.282112 0.206665 12 1 0 2.048686 -0.443532 0.371452 13 1 0 2.405898 -2.227996 0.656850 14 6 0 3.869119 -1.180713 -0.481720 15 1 0 4.539204 -2.023385 -0.647660 16 1 0 4.213568 -0.238208 -0.934536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104657 0.000000 3 C 1.334844 2.123619 0.000000 4 H 2.132486 2.484556 1.097469 0.000000 5 H 2.137578 3.118748 1.100805 1.857785 0.000000 6 C 1.450200 2.159457 2.465674 3.467768 2.760196 7 H 2.160130 2.472060 3.320884 4.235636 3.697960 8 C 2.461244 3.312715 3.058086 4.122227 2.936823 9 H 2.746697 3.680610 2.924799 3.909712 2.598757 10 H 3.461782 4.222840 4.126249 5.202726 3.928740 11 C 4.927836 5.555281 3.594335 3.119525 3.175199 12 H 3.994119 4.664506 2.683955 2.346382 2.271485 13 H 5.284305 6.023858 3.974194 3.697615 3.353619 14 C 5.823737 6.274930 4.527792 3.805593 4.321788 15 H 6.785708 7.230070 5.482650 4.752305 5.239168 16 H 5.863786 6.169172 4.659278 3.821537 4.646927 6 7 8 9 10 6 C 0.000000 7 H 1.104411 0.000000 8 C 1.334750 2.126392 0.000000 9 H 2.128802 3.111433 1.091708 0.000000 10 H 2.127817 2.481832 1.097453 1.855589 0.000000 11 C 5.893922 6.774193 6.052782 5.469885 7.013634 12 H 4.936838 5.760904 5.202866 4.758008 6.164965 13 H 6.084337 7.050836 6.002411 5.266629 6.902529 14 C 6.937577 7.758000 7.232470 6.691499 8.227755 15 H 7.889868 8.753886 8.099504 7.469531 9.086962 16 H 7.070015 7.779081 7.553687 7.147406 8.567713 11 12 13 14 15 11 C 0.000000 12 H 1.099519 0.000000 13 H 1.099684 1.842109 0.000000 14 C 1.325894 2.141335 2.129356 0.000000 15 H 2.124802 3.120449 2.508905 1.089332 0.000000 16 H 2.135903 2.536626 3.124010 1.100911 1.837169 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 -1.611870 -0.970139 0.151771 2 1 0 -1.819522 -2.001839 0.487544 3 6 0 -0.361809 -0.503584 0.113293 4 1 0 0.498223 -1.108859 0.427023 5 1 0 -0.119570 0.505762 -0.253195 6 6 0 -2.785404 -0.209474 -0.232006 7 1 0 -3.543698 -0.780919 -0.796067 8 6 0 -2.981705 1.073412 0.079812 9 1 0 -2.264160 1.647287 0.669406 10 1 0 -3.890086 1.609103 -0.223968 11 6 0 3.050332 0.605997 -0.099703 12 1 0 2.116796 0.266001 -0.570718 13 1 0 2.990874 1.620215 0.321167 14 6 0 4.148667 -0.132990 -0.025170 15 1 0 5.063113 0.212261 0.455698 16 1 0 4.218761 -1.148347 -0.444862 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6040396 0.7795112 0.7287527 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 122.8179100980 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002858 -0.000004 0.001674 Ang= -0.38 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) = 0.753728390942E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0036 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 0.002676560 -0.001154022 -0.001672280 2 1 0.000053780 -0.000011011 -0.000045207 3 6 -0.001275587 0.001293723 0.001544087 4 1 0.000242430 0.000169102 0.000176087 5 1 -0.000729411 -0.000369549 -0.002020301 6 6 -0.001495594 -0.000250135 0.001112026 7 1 0.000065414 -0.000050797 0.000436681 8 6 -0.001877419 0.005255258 -0.001125062 9 1 0.001714727 -0.003850436 0.001226461 10 1 -0.000008933 -0.000750825 0.000306074 11 6 -0.000889124 -0.001662326 0.000106692 12 1 0.001557081 0.000658466 -0.000488647 13 1 0.000586874 0.000197207 -0.000184728 14 6 -0.002889190 0.006480979 0.000312393 15 1 0.003609410 -0.005159467 -0.000493704 16 1 -0.001341017 -0.000796170 0.000809429 ------------------------------------------------------------------- Cartesian Forces: Max 0.006480979 RMS 0.001928013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006286668 RMS 0.001184456 Search for a saddle point. Step number 68 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 67 68 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 0 0 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 --- -0.80997 -0.00024 0.00035 0.01200 0.02095 Eigenvalues --- 0.03403 0.04010 0.04462 0.05856 0.06253 Eigenvalues --- 0.07450 0.08000 0.08878 0.09921 0.10041 Eigenvalues --- 0.10646 0.11443 0.11629 0.12205 0.14332 Eigenvalues --- 0.15584 0.18829 0.22866 0.23338 0.26496 Eigenvalues --- 0.33361 0.35012 0.36011 0.37433 0.38570 Eigenvalues --- 0.38900 0.40575 0.47747 0.57102 0.57666 Eigenvalues --- 0.59268 0.80301 0.85716 1.09439 1.30270 Eigenvalues --- 1.43757 27.36987 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 -0.37534 -0.36942 -0.36128 -0.31957 -0.30465 D2 D4 D7 D5 D15 1 -0.26149 -0.24658 -0.22893 -0.21487 -0.21448 RFO step: Lambda0=7.549682623D-06 Lambda=-3.87961125D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.01362531 RMS(Int)= 0.07789047 Iteration 2 RMS(Cart)= 0.00250253 RMS(Int)= 0.07685075 Iteration 3 RMS(Cart)= 0.00246279 RMS(Int)= 0.07583380 Iteration 4 RMS(Cart)= 0.00241616 RMS(Int)= 0.07484344 Iteration 5 RMS(Cart)= 0.00237099 RMS(Int)= 0.07387848 Iteration 6 RMS(Cart)= 0.00232705 RMS(Int)= 0.07293783 Iteration 7 RMS(Cart)= 0.00228418 RMS(Int)= 0.07202050 Iteration 8 RMS(Cart)= 0.00224216 RMS(Int)= 0.07112564 Iteration 9 RMS(Cart)= 0.00220078 RMS(Int)= 0.07025249 Iteration 10 RMS(Cart)= 0.00215978 RMS(Int)= 0.06940038 Iteration 11 RMS(Cart)= 0.00211883 RMS(Int)= 0.06856879 Iteration 12 RMS(Cart)= 0.00207751 RMS(Int)= 0.06775728 Iteration 13 RMS(Cart)= 0.00203520 RMS(Int)= 0.06696557 Iteration 14 RMS(Cart)= 0.00199092 RMS(Int)= 0.06619350 Iteration 15 RMS(Cart)= 0.00194290 RMS(Int)= 0.06544096 Iteration 16 RMS(Cart)= 0.00188726 RMS(Int)= 0.06470697 Iteration 17 RMS(Cart)= 0.00181239 RMS(Int)= 0.06397550 Iteration 18 RMS(Cart)= 0.00163432 RMS(Int)= 0.68700767 Iteration 19 RMS(Cart)= 0.13356025 RMS(Int)= 0.66396172 Iteration 20 RMS(Cart)= 0.04761164 RMS(Int)= 0.65232756 Iteration 21 RMS(Cart)= 0.05756703 RMS(Int)= 0.62001453 Iteration 22 RMS(Cart)= 0.02825811 RMS(Int)= 0.57987655 Iteration 23 RMS(Cart)= 0.02969580 RMS(Int)= 0.53671733 Iteration 24 RMS(Cart)= 0.03309910 RMS(Int)= 0.49438733 Iteration 25 RMS(Cart)= 0.03081917 RMS(Int)= 0.45296846 Iteration 26 RMS(Cart)= 0.02597339 RMS(Int)= 0.41261002 Iteration 27 RMS(Cart)= 0.02088435 RMS(Int)= 0.37420222 Iteration 28 RMS(Cart)= 0.01642832 RMS(Int)= 0.34041299 Iteration 29 RMS(Cart)= 0.01174663 RMS(Int)= 0.31684235 Iteration 30 RMS(Cart)= 0.00615510 RMS(Int)= 0.30613250 Iteration 31 RMS(Cart)= 0.00340666 RMS(Int)= 0.30063033 Iteration 32 RMS(Cart)= 0.00267012 RMS(Int)= 0.29637781 Iteration 33 RMS(Cart)= 0.00238753 RMS(Int)= 0.29257716 Iteration 34 RMS(Cart)= 0.00224557 RMS(Int)= 0.28898762 Iteration 35 RMS(Cart)= 0.00216349 RMS(Int)= 0.28550642 Iteration 36 RMS(Cart)= 0.00211270 RMS(Int)= 0.28207670 Iteration 37 RMS(Cart)= 0.00208081 RMS(Int)= 0.27865865 Iteration 38 RMS(Cart)= 0.00206183 RMS(Int)= 0.27521639 Iteration 39 RMS(Cart)= 0.00205281 RMS(Int)= 0.27170765 Iteration 40 RMS(Cart)= 0.00205262 RMS(Int)= 0.26806813 Iteration 41 RMS(Cart)= 0.00206180 RMS(Int)= 0.26417161 Iteration 42 RMS(Cart)= 0.00208435 RMS(Int)= 0.25967352 Iteration 43 RMS(Cart)= 0.00213318 RMS(Int)= 0.25263883 Iteration 44 RMS(Cart)= 0.00228469 RMS(Int)= 0.43479442 Iteration 45 RMS(Cart)= 0.03070909 RMS(Int)= 0.43374967 Iteration 46 RMS(Cart)= 0.00609761 RMS(Int)= 0.39149905 Iteration 47 RMS(Cart)= 0.00679668 RMS(Int)= 0.37823309 Iteration 48 RMS(Cart)= 0.00278248 RMS(Int)= 0.37349211 Iteration 49 RMS(Cart)= 0.00229327 RMS(Int)= 0.36958851 Iteration 50 RMS(Cart)= 0.00210078 RMS(Int)= 0.36597523 Iteration 51 RMS(Cart)= 0.00199589 RMS(Int)= 0.36249159 Iteration 52 RMS(Cart)= 0.00192819 RMS(Int)= 0.35906266 Iteration 53 RMS(Cart)= 0.00188170 RMS(Int)= 0.35564072 Iteration 54 RMS(Cart)= 0.00184772 RMS(Int)= 0.35218322 Iteration 55 RMS(Cart)= 0.00182314 RMS(Int)= 0.34863808 Iteration 56 RMS(Cart)= 0.00180688 RMS(Int)= 0.34491955 Iteration 57 RMS(Cart)= 0.00179998 RMS(Int)= 0.34083716 Iteration 58 RMS(Cart)= 0.00180793 RMS(Int)= 0.33572749 Iteration 59 RMS(Cart)= 0.00185025 RMS(Int)= 0.31736950 Iteration 60 RMS(Cart)= 0.00074875 RMS(Int)= 0.37405363 Iteration 61 RMS(Cart)= 0.02738108 RMS(Int)= 0.37400039 Iteration 62 RMS(Cart)= 0.01062589 RMS(Int)= 0.33874147 Iteration 63 RMS(Cart)= 0.00938612 RMS(Int)= 0.31074973 Iteration 64 RMS(Cart)= 0.00370544 RMS(Int)= 0.30352837 Iteration 65 RMS(Cart)= 0.00245246 RMS(Int)= 0.29902545 Iteration 66 RMS(Cart)= 0.00213562 RMS(Int)= 0.29516165 Iteration 67 RMS(Cart)= 0.00200458 RMS(Int)= 0.29155550 Iteration 68 RMS(Cart)= 0.00193878 RMS(Int)= 0.28807123 Iteration 69 RMS(Cart)= 0.00190383 RMS(Int)= 0.28464175 Iteration 70 RMS(Cart)= 0.00188642 RMS(Int)= 0.28122262 Iteration 71 RMS(Cart)= 0.00188060 RMS(Int)= 0.27777453 Iteration 72 RMS(Cart)= 0.00188369 RMS(Int)= 0.27425065 Iteration 73 RMS(Cart)= 0.00189494 RMS(Int)= 0.27057732 Iteration 74 RMS(Cart)= 0.00191553 RMS(Int)= 0.26660187 Iteration 75 RMS(Cart)= 0.00195032 RMS(Int)= 0.26186174 Iteration 76 RMS(Cart)= 0.00201605 RMS(Int)= 0.25259335 Iteration 77 RMS(Cart)= 0.00226041 RMS(Int)= 0.43776646 Iteration 78 RMS(Cart)= 0.03213589 RMS(Int)= 0.43618653 Iteration 79 RMS(Cart)= 0.00641166 RMS(Int)= 0.39348607 Iteration 80 RMS(Cart)= 0.00760843 RMS(Int)= 0.37863863 Iteration 81 RMS(Cart)= 0.00291988 RMS(Int)= 0.37375217 Iteration 82 RMS(Cart)= 0.00236394 RMS(Int)= 0.36980031 Iteration 83 RMS(Cart)= 0.00215098 RMS(Int)= 0.36616436 Iteration 84 RMS(Cart)= 0.00203618 RMS(Int)= 0.36266958 Iteration 85 RMS(Cart)= 0.00196229 RMS(Int)= 0.35923658 Iteration 86 RMS(Cart)= 0.00191117 RMS(Int)= 0.35581652 Iteration 87 RMS(Cart)= 0.00187363 RMS(Int)= 0.35236757 Iteration 88 RMS(Cart)= 0.00184598 RMS(Int)= 0.34884070 Iteration 89 RMS(Cart)= 0.00182683 RMS(Int)= 0.34515862 Iteration 90 RMS(Cart)= 0.00181680 RMS(Int)= 0.34115845 Iteration 91 RMS(Cart)= 0.00182003 RMS(Int)= 0.33632673 Iteration 92 RMS(Cart)= 0.00185214 RMS(Int)= 0.32562327 Iteration 93 RMS(Cart)= 0.00067001 RMS(Int)= 0.34767476 New curvilinear step failed, DQL= 2.48D-02 SP=-4.69D-03. ITry= 1 IFail=1 DXMaxC= 4.23D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01362177 RMS(Int)= 0.06963716 Iteration 2 RMS(Cart)= 0.00225197 RMS(Int)= 0.06872842 Iteration 3 RMS(Cart)= 0.00221442 RMS(Int)= 0.06784057 Iteration 4 RMS(Cart)= 0.00217798 RMS(Int)= 0.06697275 Iteration 5 RMS(Cart)= 0.00214255 RMS(Int)= 0.06612416 Iteration 6 RMS(Cart)= 0.00210800 RMS(Int)= 0.06529408 Iteration 7 RMS(Cart)= 0.00207422 RMS(Int)= 0.06448185 Iteration 8 RMS(Cart)= 0.00204111 RMS(Int)= 0.06368689 Iteration 9 RMS(Cart)= 0.00200853 RMS(Int)= 0.06290865 Iteration 10 RMS(Cart)= 0.00197634 RMS(Int)= 0.06214667 Iteration 11 RMS(Cart)= 0.00194440 RMS(Int)= 0.06140053 Iteration 12 RMS(Cart)= 0.00191252 RMS(Int)= 0.06066990 Iteration 13 RMS(Cart)= 0.00187318 RMS(Int)= 0.05995653 Iteration 14 RMS(Cart)= 0.00182975 RMS(Int)= 0.05926123 Iteration 15 RMS(Cart)= 0.00178613 RMS(Int)= 0.05858367 Iteration 16 RMS(Cart)= 0.00174164 RMS(Int)= 0.05792364 Iteration 17 RMS(Cart)= 0.00169508 RMS(Int)= 0.05728094 Iteration 18 RMS(Cart)= 0.00164404 RMS(Int)= 0.05665503 Iteration 19 RMS(Cart)= 0.00158219 RMS(Int)= 0.05604063 Iteration 20 RMS(Cart)= 0.00147944 RMS(Int)= 0.68664695 Iteration 21 RMS(Cart)= 0.12869693 RMS(Int)= 0.66443110 Iteration 22 RMS(Cart)= 0.03373319 RMS(Int)= 0.65168863 Iteration 23 RMS(Cart)= 0.05711067 RMS(Int)= 0.62115401 Iteration 24 RMS(Cart)= 0.02608400 RMS(Int)= 0.58136430 Iteration 25 RMS(Cart)= 0.02560916 RMS(Int)= 0.53798898 Iteration 26 RMS(Cart)= 0.02845986 RMS(Int)= 0.49533768 Iteration 27 RMS(Cart)= 0.02661576 RMS(Int)= 0.45361340 Iteration 28 RMS(Cart)= 0.02248619 RMS(Int)= 0.41308881 Iteration 29 RMS(Cart)= 0.01809456 RMS(Int)= 0.37482870 Iteration 30 RMS(Cart)= 0.01419288 RMS(Int)= 0.34181477 Iteration 31 RMS(Cart)= 0.00991252 RMS(Int)= 0.31972720 Iteration 32 RMS(Cart)= 0.00507634 RMS(Int)= 0.30990648 Iteration 33 RMS(Cart)= 0.00294143 RMS(Int)= 0.30456415 Iteration 34 RMS(Cart)= 0.00234776 RMS(Int)= 0.30035043 Iteration 35 RMS(Cart)= 0.00211115 RMS(Int)= 0.29655705 Iteration 36 RMS(Cart)= 0.00198924 RMS(Int)= 0.29296587 Iteration 37 RMS(Cart)= 0.00191756 RMS(Int)= 0.28947940 Iteration 38 RMS(Cart)= 0.00187251 RMS(Int)= 0.28604267 Iteration 39 RMS(Cart)= 0.00184371 RMS(Int)= 0.28261657 Iteration 40 RMS(Cart)= 0.00182611 RMS(Int)= 0.27916527 Iteration 41 RMS(Cart)= 0.00181722 RMS(Int)= 0.27564600 Iteration 42 RMS(Cart)= 0.00181613 RMS(Int)= 0.27199294 Iteration 43 RMS(Cart)= 0.00182337 RMS(Int)= 0.26807540 Iteration 44 RMS(Cart)= 0.00184275 RMS(Int)= 0.26352971 Iteration 45 RMS(Cart)= 0.00188533 RMS(Int)= 0.25619815 Iteration 46 RMS(Cart)= 0.00201810 RMS(Int)= 0.43171523 Iteration 47 RMS(Cart)= 0.02699159 RMS(Int)= 0.43057523 Iteration 48 RMS(Cart)= 0.00518423 RMS(Int)= 0.38880973 Iteration 49 RMS(Cart)= 0.00653949 RMS(Int)= 0.37386900 Iteration 50 RMS(Cart)= 0.00248318 RMS(Int)= 0.36904588 Iteration 51 RMS(Cart)= 0.00202961 RMS(Int)= 0.36511067 Iteration 52 RMS(Cart)= 0.00185413 RMS(Int)= 0.36147883 Iteration 53 RMS(Cart)= 0.00175968 RMS(Int)= 0.35798286 Iteration 54 RMS(Cart)= 0.00169810 RMS(Int)= 0.35454458 Iteration 55 RMS(Cart)= 0.00165649 RMS(Int)= 0.35111588 Iteration 56 RMS(Cart)= 0.00162520 RMS(Int)= 0.34765406 Iteration 57 RMS(Cart)= 0.00160295 RMS(Int)= 0.34410748 Iteration 58 RMS(Cart)= 0.00158804 RMS(Int)= 0.34039199 Iteration 59 RMS(Cart)= 0.00158131 RMS(Int)= 0.33632283 Iteration 60 RMS(Cart)= 0.00158701 RMS(Int)= 0.33127070 Iteration 61 RMS(Cart)= 0.00162091 RMS(Int)= 0.31544526 Iteration 62 RMS(Cart)= 0.00063582 RMS(Int)= 0.37539225 Iteration 63 RMS(Cart)= 0.01967563 RMS(Int)= 0.37531528 Iteration 64 RMS(Cart)= 0.01142021 RMS(Int)= 0.34538145 Iteration 65 RMS(Cart)= 0.00794680 RMS(Int)= 0.31423655 Iteration 66 RMS(Cart)= 0.00301581 RMS(Int)= 0.30745135 Iteration 67 RMS(Cart)= 0.00207478 RMS(Int)= 0.30304042 Iteration 68 RMS(Cart)= 0.00182995 RMS(Int)= 0.29920841 Iteration 69 RMS(Cart)= 0.00172854 RMS(Int)= 0.29561460 Iteration 70 RMS(Cart)= 0.00167688 RMS(Int)= 0.29213214 Iteration 71 RMS(Cart)= 0.00165108 RMS(Int)= 0.28869826 Iteration 72 RMS(Cart)= 0.00163851 RMS(Int)= 0.28526933 Iteration 73 RMS(Cart)= 0.00163542 RMS(Int)= 0.28180508 Iteration 74 RMS(Cart)= 0.00164024 RMS(Int)= 0.27825537 Iteration 75 RMS(Cart)= 0.00165210 RMS(Int)= 0.27453759 Iteration 76 RMS(Cart)= 0.00167249 RMS(Int)= 0.27047088 Iteration 77 RMS(Cart)= 0.00170655 RMS(Int)= 0.26544897 Iteration 78 RMS(Cart)= 0.00177444 RMS(Int)= 0.25110980 Iteration 79 RMS(Cart)= 0.00071185 RMS(Int)= 0.43929906 Iteration 80 RMS(Cart)= 0.03260494 RMS(Int)= 0.43919727 Iteration 81 RMS(Cart)= 0.00594409 RMS(Int)= 0.39735908 Iteration 82 RMS(Cart)= 0.00917355 RMS(Int)= 0.37587138 Iteration 83 RMS(Cart)= 0.00300444 RMS(Int)= 0.37029699 Iteration 84 RMS(Cart)= 0.00225064 RMS(Int)= 0.36614626 Iteration 85 RMS(Cart)= 0.00199860 RMS(Int)= 0.36241879 Iteration 86 RMS(Cart)= 0.00187007 RMS(Int)= 0.35887515 Iteration 87 RMS(Cart)= 0.00178938 RMS(Int)= 0.35541696 Iteration 88 RMS(Cart)= 0.00173404 RMS(Int)= 0.35198954 Iteration 89 RMS(Cart)= 0.00169320 RMS(Int)= 0.34855080 Iteration 90 RMS(Cart)= 0.00166242 RMS(Int)= 0.34505703 Iteration 91 RMS(Cart)= 0.00163967 RMS(Int)= 0.34144680 Iteration 92 RMS(Cart)= 0.00162470 RMS(Int)= 0.33760574 Iteration 93 RMS(Cart)= 0.00161941 RMS(Int)= 0.33323842 Iteration 94 RMS(Cart)= 0.00163098 RMS(Int)= 0.32690734 Iteration 95 RMS(Cart)= 0.00170075 RMS(Int)= 0.35659224 Iteration 96 RMS(Cart)= 0.02094310 RMS(Int)= 0.35602168 Iteration 97 RMS(Cart)= 0.00494655 RMS(Int)= 0.31236736 Iteration 98 RMS(Cart)= 0.00255686 RMS(Int)= 0.30653956 Iteration 99 RMS(Cart)= 0.00192547 RMS(Int)= 0.30233901 Iteration100 RMS(Cart)= 0.00174254 RMS(Int)= 0.29859302 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 3.87D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01356107 RMS(Int)= 0.06147416 Iteration 2 RMS(Cart)= 0.00200794 RMS(Int)= 0.06068852 Iteration 3 RMS(Cart)= 0.00196621 RMS(Int)= 0.05992190 Iteration 4 RMS(Cart)= 0.00192595 RMS(Int)= 0.05917353 Iteration 5 RMS(Cart)= 0.00188704 RMS(Int)= 0.05844268 Iteration 6 RMS(Cart)= 0.00184941 RMS(Int)= 0.05772869 Iteration 7 RMS(Cart)= 0.00181294 RMS(Int)= 0.05703095 Iteration 8 RMS(Cart)= 0.00177755 RMS(Int)= 0.05634886 Iteration 9 RMS(Cart)= 0.00174317 RMS(Int)= 0.05568190 Iteration 10 RMS(Cart)= 0.00170969 RMS(Int)= 0.05502958 Iteration 11 RMS(Cart)= 0.00167704 RMS(Int)= 0.05439143 Iteration 12 RMS(Cart)= 0.00164512 RMS(Int)= 0.05376704 Iteration 13 RMS(Cart)= 0.00161385 RMS(Int)= 0.05315601 Iteration 14 RMS(Cart)= 0.00158312 RMS(Int)= 0.05255802 Iteration 15 RMS(Cart)= 0.00155281 RMS(Int)= 0.05197275 Iteration 16 RMS(Cart)= 0.00152277 RMS(Int)= 0.05139994 Iteration 17 RMS(Cart)= 0.00149283 RMS(Int)= 0.05083937 Iteration 18 RMS(Cart)= 0.00146274 RMS(Int)= 0.05029088 Iteration 19 RMS(Cart)= 0.00142604 RMS(Int)= 0.04975682 Iteration 20 RMS(Cart)= 0.00138719 RMS(Int)= 0.04923753 Iteration 21 RMS(Cart)= 0.00134695 RMS(Int)= 0.04873271 Iteration 22 RMS(Cart)= 0.00130338 RMS(Int)= 0.04824146 Iteration 23 RMS(Cart)= 0.00125060 RMS(Int)= 0.04775611 Iteration 24 RMS(Cart)= 0.00115527 RMS(Int)= 0.68717965 Iteration 25 RMS(Cart)= 0.12012525 RMS(Int)= 0.66629839 Iteration 26 RMS(Cart)= 0.02746374 RMS(Int)= 0.65341303 Iteration 27 RMS(Cart)= 0.05576232 RMS(Int)= 0.62509960 Iteration 28 RMS(Cart)= 0.02399109 RMS(Int)= 0.58593964 Iteration 29 RMS(Cart)= 0.02156819 RMS(Int)= 0.54237609 Iteration 30 RMS(Cart)= 0.02403730 RMS(Int)= 0.49939487 Iteration 31 RMS(Cart)= 0.02276425 RMS(Int)= 0.45733353 Iteration 32 RMS(Cart)= 0.01936714 RMS(Int)= 0.41656616 Iteration 33 RMS(Cart)= 0.01562646 RMS(Int)= 0.37825151 Iteration 34 RMS(Cart)= 0.01225003 RMS(Int)= 0.34547297 Iteration 35 RMS(Cart)= 0.00849865 RMS(Int)= 0.32380849 Iteration 36 RMS(Cart)= 0.00436287 RMS(Int)= 0.31411390 Iteration 37 RMS(Cart)= 0.00255772 RMS(Int)= 0.30876214 Iteration 38 RMS(Cart)= 0.00204493 RMS(Int)= 0.30452864 Iteration 39 RMS(Cart)= 0.00183750 RMS(Int)= 0.30072052 Iteration 40 RMS(Cart)= 0.00173007 RMS(Int)= 0.29711706 Iteration 41 RMS(Cart)= 0.00166757 RMS(Int)= 0.29362054 Iteration 42 RMS(Cart)= 0.00162657 RMS(Int)= 0.29017530 Iteration 43 RMS(Cart)= 0.00159983 RMS(Int)= 0.28674239 Iteration 44 RMS(Cart)= 0.00158246 RMS(Int)= 0.28328628 Iteration 45 RMS(Cart)= 0.00157347 RMS(Int)= 0.27976473 Iteration 46 RMS(Cart)= 0.00157116 RMS(Int)= 0.27611334 Iteration 47 RMS(Cart)= 0.00157608 RMS(Int)= 0.27220558 Iteration 48 RMS(Cart)= 0.00159054 RMS(Int)= 0.26769587 Iteration 49 RMS(Cart)= 0.00162529 RMS(Int)= 0.26064049 Iteration 50 RMS(Cart)= 0.00170792 RMS(Int)= 0.42610562 Iteration 51 RMS(Cart)= 0.02321590 RMS(Int)= 0.42513679 Iteration 52 RMS(Cart)= 0.00454189 RMS(Int)= 0.38257791 Iteration 53 RMS(Cart)= 0.00513346 RMS(Int)= 0.36926631 Iteration 54 RMS(Cart)= 0.00211423 RMS(Int)= 0.36447243 Iteration 55 RMS(Cart)= 0.00173716 RMS(Int)= 0.36053822 Iteration 56 RMS(Cart)= 0.00158914 RMS(Int)= 0.35690250 Iteration 57 RMS(Cart)= 0.00151005 RMS(Int)= 0.35340161 Iteration 58 RMS(Cart)= 0.00145499 RMS(Int)= 0.34995667 Iteration 59 RMS(Cart)= 0.00142145 RMS(Int)= 0.34652090 Iteration 60 RMS(Cart)= 0.00139399 RMS(Int)= 0.34305104 Iteration 61 RMS(Cart)= 0.00137500 RMS(Int)= 0.33949440 Iteration 62 RMS(Cart)= 0.00136235 RMS(Int)= 0.33576429 Iteration 63 RMS(Cart)= 0.00135681 RMS(Int)= 0.33166769 Iteration 64 RMS(Cart)= 0.00136220 RMS(Int)= 0.32652895 Iteration 65 RMS(Cart)= 0.00139389 RMS(Int)= 0.30712602 Iteration 66 RMS(Cart)= 0.00057582 RMS(Int)= 0.38393084 Iteration 67 RMS(Cart)= 0.02539039 RMS(Int)= 0.38389007 Iteration 68 RMS(Cart)= 0.00686973 RMS(Int)= 0.34157788 Iteration 69 RMS(Cart)= 0.00691837 RMS(Int)= 0.31881317 Iteration 70 RMS(Cart)= 0.00285424 RMS(Int)= 0.31181060 Iteration 71 RMS(Cart)= 0.00194506 RMS(Int)= 0.30726922 Iteration 72 RMS(Cart)= 0.00169173 RMS(Int)= 0.30336615 Iteration 73 RMS(Cart)= 0.00158311 RMS(Int)= 0.29972749 Iteration 74 RMS(Cart)= 0.00152541 RMS(Int)= 0.29621730 Iteration 75 RMS(Cart)= 0.00149265 RMS(Int)= 0.29276787 Iteration 76 RMS(Cart)= 0.00147431 RMS(Int)= 0.28933481 Iteration 77 RMS(Cart)= 0.00146591 RMS(Int)= 0.28587967 Iteration 78 RMS(Cart)= 0.00146423 RMS(Int)= 0.28235817 Iteration 79 RMS(Cart)= 0.00146866 RMS(Int)= 0.27870323 Iteration 80 RMS(Cart)= 0.00147994 RMS(Int)= 0.27478211 Iteration 81 RMS(Cart)= 0.00150102 RMS(Int)= 0.27022319 Iteration 82 RMS(Cart)= 0.00154204 RMS(Int)= 0.26276389 Iteration 83 RMS(Cart)= 0.00167069 RMS(Int)= 0.42527717 Iteration 84 RMS(Cart)= 0.02283401 RMS(Int)= 0.42412273 Iteration 85 RMS(Cart)= 0.00452289 RMS(Int)= 0.38135757 Iteration 86 RMS(Cart)= 0.00479380 RMS(Int)= 0.36907863 Iteration 87 RMS(Cart)= 0.00208420 RMS(Int)= 0.36433686 Iteration 88 RMS(Cart)= 0.00172345 RMS(Int)= 0.36041893 Iteration 89 RMS(Cart)= 0.00158058 RMS(Int)= 0.35679245 Iteration 90 RMS(Cart)= 0.00150214 RMS(Int)= 0.35329479 Iteration 91 RMS(Cart)= 0.00145146 RMS(Int)= 0.34985164 Iteration 92 RMS(Cart)= 0.00141576 RMS(Int)= 0.34641525 Iteration 93 RMS(Cart)= 0.00138979 RMS(Int)= 0.34294245 Iteration 94 RMS(Cart)= 0.00137106 RMS(Int)= 0.33938000 Iteration 95 RMS(Cart)= 0.00135901 RMS(Int)= 0.33563816 Iteration 96 RMS(Cart)= 0.00135411 RMS(Int)= 0.33151436 Iteration 97 RMS(Cart)= 0.00136042 RMS(Int)= 0.32627606 Iteration 98 RMS(Cart)= 0.00139359 RMS(Int)= 0.29980700 New curvilinear step failed, DQL= 5.44D+00 SP=-3.38D-01. ITry= 3 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01325163 RMS(Int)= 0.05337519 Iteration 2 RMS(Cart)= 0.00166049 RMS(Int)= 0.05273439 Iteration 3 RMS(Cart)= 0.00163111 RMS(Int)= 0.05210671 Iteration 4 RMS(Cart)= 0.00160264 RMS(Int)= 0.05149171 Iteration 5 RMS(Cart)= 0.00157501 RMS(Int)= 0.05088896 Iteration 6 RMS(Cart)= 0.00154809 RMS(Int)= 0.05029808 Iteration 7 RMS(Cart)= 0.00151335 RMS(Int)= 0.04972214 Iteration 8 RMS(Cart)= 0.00147992 RMS(Int)= 0.04916052 Iteration 9 RMS(Cart)= 0.00144772 RMS(Int)= 0.04861264 Iteration 10 RMS(Cart)= 0.00141668 RMS(Int)= 0.04807797 Iteration 11 RMS(Cart)= 0.00138670 RMS(Int)= 0.04755600 Iteration 12 RMS(Cart)= 0.00135774 RMS(Int)= 0.04704625 Iteration 13 RMS(Cart)= 0.00132973 RMS(Int)= 0.04654828 Iteration 14 RMS(Cart)= 0.00130259 RMS(Int)= 0.04606168 Iteration 15 RMS(Cart)= 0.00127627 RMS(Int)= 0.04558605 Iteration 16 RMS(Cart)= 0.00125071 RMS(Int)= 0.04512103 Iteration 17 RMS(Cart)= 0.00122586 RMS(Int)= 0.04466629 Iteration 18 RMS(Cart)= 0.00120165 RMS(Int)= 0.04422150 Iteration 19 RMS(Cart)= 0.00117085 RMS(Int)= 0.04378852 Iteration 20 RMS(Cart)= 0.00113949 RMS(Int)= 0.04336739 Iteration 21 RMS(Cart)= 0.00110921 RMS(Int)= 0.04295766 Iteration 22 RMS(Cart)= 0.00107991 RMS(Int)= 0.04255892 Iteration 23 RMS(Cart)= 0.00105146 RMS(Int)= 0.04217080 Iteration 24 RMS(Cart)= 0.00102375 RMS(Int)= 0.04179294 Iteration 25 RMS(Cart)= 0.00099662 RMS(Int)= 0.04142506 Iteration 26 RMS(Cart)= 0.00096987 RMS(Int)= 0.04106686 Iteration 27 RMS(Cart)= 0.00094322 RMS(Int)= 0.04071810 Iteration 28 RMS(Cart)= 0.00091621 RMS(Int)= 0.04037849 Iteration 29 RMS(Cart)= 0.00088791 RMS(Int)= 0.04004752 Iteration 30 RMS(Cart)= 0.00085633 RMS(Int)= 0.03972259 Iteration 31 RMS(Cart)= 0.00081218 RMS(Int)= 0.68610286 Iteration 32 RMS(Cart)= 0.10709070 RMS(Int)= 0.66783290 Iteration 33 RMS(Cart)= 0.01588738 RMS(Int)= 0.62590193 Iteration 34 RMS(Cart)= 0.01917540 RMS(Int)= 0.58214018 Iteration 35 RMS(Cart)= 0.02159744 RMS(Int)= 0.53867450 Iteration 36 RMS(Cart)= 0.02153602 RMS(Int)= 0.49580882 Iteration 37 RMS(Cart)= 0.01926404 RMS(Int)= 0.45383161 Iteration 38 RMS(Cart)= 0.01598712 RMS(Int)= 0.41330802 Iteration 39 RMS(Cart)= 0.01274985 RMS(Int)= 0.37573546 Iteration 40 RMS(Cart)= 0.00985241 RMS(Int)= 0.34471425 Iteration 41 RMS(Cart)= 0.00651430 RMS(Int)= 0.32560537 Iteration 42 RMS(Cart)= 0.00328184 RMS(Int)= 0.31712720 Iteration 43 RMS(Cart)= 0.00206591 RMS(Int)= 0.31202287 Iteration 44 RMS(Cart)= 0.00169636 RMS(Int)= 0.30785973 Iteration 45 RMS(Cart)= 0.00153783 RMS(Int)= 0.30407807 Iteration 46 RMS(Cart)= 0.00145352 RMS(Int)= 0.30048380 Iteration 47 RMS(Cart)= 0.00140146 RMS(Int)= 0.29698797 Iteration 48 RMS(Cart)= 0.00136753 RMS(Int)= 0.29353908 Iteration 49 RMS(Cart)= 0.00134513 RMS(Int)= 0.29009932 Iteration 50 RMS(Cart)= 0.00133078 RMS(Int)= 0.28663314 Iteration 51 RMS(Cart)= 0.00132259 RMS(Int)= 0.28309703 Iteration 52 RMS(Cart)= 0.00132035 RMS(Int)= 0.27942311 Iteration 53 RMS(Cart)= 0.00132404 RMS(Int)= 0.27547438 Iteration 54 RMS(Cart)= 0.00133497 RMS(Int)= 0.27086229 Iteration 55 RMS(Cart)= 0.00136630 RMS(Int)= 0.26308147 Iteration 56 RMS(Cart)= 0.00146476 RMS(Int)= 0.42519190 Iteration 57 RMS(Cart)= 0.02069107 RMS(Int)= 0.42396707 Iteration 58 RMS(Cart)= 0.00416452 RMS(Int)= 0.38069706 Iteration 59 RMS(Cart)= 0.00485810 RMS(Int)= 0.36559449 Iteration 60 RMS(Cart)= 0.00187285 RMS(Int)= 0.36059239 Iteration 61 RMS(Cart)= 0.00150283 RMS(Int)= 0.35658452 Iteration 62 RMS(Cart)= 0.00136295 RMS(Int)= 0.35291281 Iteration 63 RMS(Cart)= 0.00128774 RMS(Int)= 0.34938968 Iteration 64 RMS(Cart)= 0.00123860 RMS(Int)= 0.34593270 Iteration 65 RMS(Cart)= 0.00120492 RMS(Int)= 0.34249262 Iteration 66 RMS(Cart)= 0.00118070 RMS(Int)= 0.33902667 Iteration 67 RMS(Cart)= 0.00116173 RMS(Int)= 0.33548595 Iteration 68 RMS(Cart)= 0.00114901 RMS(Int)= 0.33179299 Iteration 69 RMS(Cart)= 0.00114201 RMS(Int)= 0.32778593 Iteration 70 RMS(Cart)= 0.00114328 RMS(Int)= 0.32295831 Iteration 71 RMS(Cart)= 0.00116190 RMS(Int)= 0.31250100 Iteration 72 RMS(Cart)= 0.00042229 RMS(Int)= 0.31945638 Iteration 73 RMS(Cart)= 0.00000153 RMS(Int)= 0.30107957 Iteration 74 RMS(Cart)= 0.00008285 RMS(Int)= 0.29758697 Iteration 75 RMS(Cart)= 0.00057322 RMS(Int)= 0.29124647 Iteration 76 RMS(Cart)= 0.00049859 RMS(Int)= 0.24728705 Iteration 77 RMS(Cart)= 0.00033833 RMS(Int)= 0.21746615 Iteration 78 RMS(Cart)= 0.00161072 RMS(Int)= 0.18556520 Iteration 79 RMS(Cart)= 0.00003662 RMS(Int)= 0.17313788 Iteration 80 RMS(Cart)= 0.00008822 RMS(Int)= 0.16949613 Iteration 81 RMS(Cart)= 0.00005828 RMS(Int)= 0.16594908 Iteration 82 RMS(Cart)= 0.00004662 RMS(Int)= 0.16245278 Iteration 83 RMS(Cart)= 0.00005098 RMS(Int)= 0.15898148 Iteration 84 RMS(Cart)= 0.00008738 RMS(Int)= 0.15548102 Iteration 85 RMS(Cart)= 0.00010889 RMS(Int)= 0.15184570 Iteration 86 RMS(Cart)= 0.00009175 RMS(Int)= 0.14798165 Iteration 87 RMS(Cart)= 0.00005602 RMS(Int)= 0.14402379 Iteration 88 RMS(Cart)= 0.00004773 RMS(Int)= 0.14024187 Iteration 89 RMS(Cart)= 0.00010277 RMS(Int)= 0.13650576 Iteration 90 RMS(Cart)= 0.00019758 RMS(Int)= 0.13259180 Iteration 91 RMS(Cart)= 0.00024909 RMS(Int)= 0.12685988 Iteration 92 RMS(Cart)= 0.00058816 RMS(Int)= 0.09480293 Iteration 93 RMS(Cart)= 0.00142198 RMS(Int)= 0.06364178 Iteration 94 RMS(Cart)= 0.00025801 RMS(Int)= 0.05978070 Iteration 95 RMS(Cart)= 0.00024159 RMS(Int)= 0.04077223 New curvilinear step failed, DQL= 8.34D-02 SP=-9.98D-01. ITry= 4 IFail=1 DXMaxC= 3.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01252839 RMS(Int)= 0.04538155 Iteration 2 RMS(Cart)= 0.00128759 RMS(Int)= 0.04489475 Iteration 3 RMS(Cart)= 0.00126264 RMS(Int)= 0.04441862 Iteration 4 RMS(Cart)= 0.00122890 RMS(Int)= 0.04395563 Iteration 5 RMS(Cart)= 0.00119664 RMS(Int)= 0.04350519 Iteration 6 RMS(Cart)= 0.00116577 RMS(Int)= 0.04306676 Iteration 7 RMS(Cart)= 0.00113620 RMS(Int)= 0.04263981 Iteration 8 RMS(Cart)= 0.00110786 RMS(Int)= 0.04222385 Iteration 9 RMS(Cart)= 0.00108067 RMS(Int)= 0.04181843 Iteration 10 RMS(Cart)= 0.00105457 RMS(Int)= 0.04142311 Iteration 11 RMS(Cart)= 0.00102949 RMS(Int)= 0.04103748 Iteration 12 RMS(Cart)= 0.00100538 RMS(Int)= 0.04066117 Iteration 13 RMS(Cart)= 0.00098218 RMS(Int)= 0.04029380 Iteration 14 RMS(Cart)= 0.00095984 RMS(Int)= 0.03993504 Iteration 15 RMS(Cart)= 0.00093832 RMS(Int)= 0.03958457 Iteration 16 RMS(Cart)= 0.00091758 RMS(Int)= 0.03924207 Iteration 17 RMS(Cart)= 0.00089756 RMS(Int)= 0.03890726 Iteration 18 RMS(Cart)= 0.00087824 RMS(Int)= 0.03857987 Iteration 19 RMS(Cart)= 0.00085958 RMS(Int)= 0.03825964 Iteration 20 RMS(Cart)= 0.00084154 RMS(Int)= 0.03794631 Iteration 21 RMS(Cart)= 0.00082410 RMS(Int)= 0.03763965 Iteration 22 RMS(Cart)= 0.00080723 RMS(Int)= 0.03733944 Iteration 23 RMS(Cart)= 0.00079088 RMS(Int)= 0.03704548 Iteration 24 RMS(Cart)= 0.00077505 RMS(Int)= 0.03675755 Iteration 25 RMS(Cart)= 0.00075971 RMS(Int)= 0.03647546 Iteration 26 RMS(Cart)= 0.00074482 RMS(Int)= 0.03619904 Iteration 27 RMS(Cart)= 0.00073038 RMS(Int)= 0.03592811 Iteration 28 RMS(Cart)= 0.00071635 RMS(Int)= 0.03566251 Iteration 29 RMS(Cart)= 0.00070272 RMS(Int)= 0.03540208 Iteration 30 RMS(Cart)= 0.00068946 RMS(Int)= 0.03514667 Iteration 31 RMS(Cart)= 0.00067656 RMS(Int)= 0.03489613 Iteration 32 RMS(Cart)= 0.00066400 RMS(Int)= 0.03465034 Iteration 33 RMS(Cart)= 0.00065175 RMS(Int)= 0.03440917 Iteration 34 RMS(Cart)= 0.00063980 RMS(Int)= 0.03417249 Iteration 35 RMS(Cart)= 0.00062813 RMS(Int)= 0.03394019 Iteration 36 RMS(Cart)= 0.00061672 RMS(Int)= 0.03371217 Iteration 37 RMS(Cart)= 0.00060555 RMS(Int)= 0.03348831 Iteration 38 RMS(Cart)= 0.00059459 RMS(Int)= 0.03326853 Iteration 39 RMS(Cart)= 0.00058381 RMS(Int)= 0.03305274 Iteration 40 RMS(Cart)= 0.00057320 RMS(Int)= 0.03284085 Iteration 41 RMS(Cart)= 0.00056270 RMS(Int)= 0.03263279 Iteration 42 RMS(Cart)= 0.00055226 RMS(Int)= 0.03242850 Iteration 43 RMS(Cart)= 0.00054182 RMS(Int)= 0.03222790 Iteration 44 RMS(Cart)= 0.00053127 RMS(Int)= 0.03203092 Iteration 45 RMS(Cart)= 0.00052041 RMS(Int)= 0.03183746 Iteration 46 RMS(Cart)= 0.00050896 RMS(Int)= 0.03164725 Iteration 47 RMS(Cart)= 0.00049600 RMS(Int)= 0.03145906 Iteration 48 RMS(Cart)= 0.00047860 RMS(Int)= 0.03123938 Iteration 49 RMS(Cart)= 0.00038494 RMS(Int)= 0.68849583 Iteration 50 RMS(Cart)= 0.09304226 RMS(Int)= 0.66911148 Iteration 51 RMS(Cart)= 0.01994525 RMS(Int)= 0.66053596 Iteration 52 RMS(Cart)= 0.01196529 RMS(Int)= 0.64993459 Iteration 53 RMS(Cart)= 0.05855803 RMS(Int)= 0.63396347 Iteration 54 RMS(Cart)= 0.02327322 RMS(Int)= 0.59828494 Iteration 55 RMS(Cart)= 0.01361626 RMS(Int)= 0.55679499 Iteration 56 RMS(Cart)= 0.01491966 RMS(Int)= 0.51315783 Iteration 57 RMS(Cart)= 0.01501219 RMS(Int)= 0.47032288 Iteration 58 RMS(Cart)= 0.01320055 RMS(Int)= 0.42883871 Iteration 59 RMS(Cart)= 0.01080541 RMS(Int)= 0.38990273 Iteration 60 RMS(Cart)= 0.00853552 RMS(Int)= 0.35642368 Iteration 61 RMS(Cart)= 0.00605129 RMS(Int)= 0.33359003 Iteration 62 RMS(Cart)= 0.00323701 RMS(Int)= 0.32286231 Iteration 63 RMS(Cart)= 0.00183458 RMS(Int)= 0.31718009 Iteration 64 RMS(Cart)= 0.00142799 RMS(Int)= 0.31281070 Iteration 65 RMS(Cart)= 0.00126799 RMS(Int)= 0.30892903 Iteration 66 RMS(Cart)= 0.00118516 RMS(Int)= 0.30527884 Iteration 67 RMS(Cart)= 0.00113651 RMS(Int)= 0.30175037 Iteration 68 RMS(Cart)= 0.00110487 RMS(Int)= 0.29828414 Iteration 69 RMS(Cart)= 0.00108363 RMS(Int)= 0.29483950 Iteration 70 RMS(Cart)= 0.00106932 RMS(Int)= 0.29138130 Iteration 71 RMS(Cart)= 0.00106010 RMS(Int)= 0.28787038 Iteration 72 RMS(Cart)= 0.00105727 RMS(Int)= 0.28424905 Iteration 73 RMS(Cart)= 0.00105814 RMS(Int)= 0.28041294 Iteration 74 RMS(Cart)= 0.00106435 RMS(Int)= 0.27610240 Iteration 75 RMS(Cart)= 0.00109075 RMS(Int)= 0.27013292 Iteration 76 RMS(Cart)= 0.00113151 RMS(Int)= 0.40196479 Iteration 77 RMS(Cart)= 0.01007246 RMS(Int)= 0.40144629 Iteration 78 RMS(Cart)= 0.00197201 RMS(Int)= 0.36073448 Iteration 79 RMS(Cart)= 0.00118205 RMS(Int)= 0.35619501 Iteration 80 RMS(Cart)= 0.00100625 RMS(Int)= 0.35236255 Iteration 81 RMS(Cart)= 0.00093795 RMS(Int)= 0.34877515 Iteration 82 RMS(Cart)= 0.00090291 RMS(Int)= 0.34529308 Iteration 83 RMS(Cart)= 0.00088142 RMS(Int)= 0.34184615 Iteration 84 RMS(Cart)= 0.00086271 RMS(Int)= 0.33838668 Iteration 85 RMS(Cart)= 0.00085627 RMS(Int)= 0.33486354 Iteration 86 RMS(Cart)= 0.00085074 RMS(Int)= 0.33120545 Iteration 87 RMS(Cart)= 0.00084944 RMS(Int)= 0.32727029 Iteration 88 RMS(Cart)= 0.00085379 RMS(Int)= 0.32264885 Iteration 89 RMS(Cart)= 0.00086941 RMS(Int)= 0.31452315 Iteration 90 RMS(Cart)= 0.00094180 RMS(Int)= 0.37424844 Iteration 91 RMS(Cart)= 0.01318588 RMS(Int)= 0.37293338 Iteration 92 RMS(Cart)= 0.00317777 RMS(Int)= 0.32907836 Iteration 93 RMS(Cart)= 0.00208055 RMS(Int)= 0.32047663 Iteration 94 RMS(Cart)= 0.00124528 RMS(Int)= 0.31578082 Iteration 95 RMS(Cart)= 0.00106902 RMS(Int)= 0.31184665 Iteration 96 RMS(Cart)= 0.00100098 RMS(Int)= 0.30819333 Iteration 97 RMS(Cart)= 0.00096608 RMS(Int)= 0.30467166 Iteration 98 RMS(Cart)= 0.00094920 RMS(Int)= 0.30121139 Iteration 99 RMS(Cart)= 0.00093978 RMS(Int)= 0.29776585 Iteration100 RMS(Cart)= 0.00093704 RMS(Int)= 0.29429483 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01097607 RMS(Int)= 0.03768802 Iteration 2 RMS(Cart)= 0.00084432 RMS(Int)= 0.03736842 Iteration 3 RMS(Cart)= 0.00082678 RMS(Int)= 0.03705565 Iteration 4 RMS(Cart)= 0.00080985 RMS(Int)= 0.03674947 Iteration 5 RMS(Cart)= 0.00079349 RMS(Int)= 0.03644965 Iteration 6 RMS(Cart)= 0.00077768 RMS(Int)= 0.03615598 Iteration 7 RMS(Cart)= 0.00076239 RMS(Int)= 0.03586824 Iteration 8 RMS(Cart)= 0.00074759 RMS(Int)= 0.03558625 Iteration 9 RMS(Cart)= 0.00073327 RMS(Int)= 0.03530981 Iteration 10 RMS(Cart)= 0.00071940 RMS(Int)= 0.03503875 Iteration 11 RMS(Cart)= 0.00070597 RMS(Int)= 0.03477288 Iteration 12 RMS(Cart)= 0.00069294 RMS(Int)= 0.03451206 Iteration 13 RMS(Cart)= 0.00068031 RMS(Int)= 0.03425612 Iteration 14 RMS(Cart)= 0.00066806 RMS(Int)= 0.03400492 Iteration 15 RMS(Cart)= 0.00065617 RMS(Int)= 0.03375831 Iteration 16 RMS(Cart)= 0.00064463 RMS(Int)= 0.03351615 Iteration 17 RMS(Cart)= 0.00063342 RMS(Int)= 0.03327832 Iteration 18 RMS(Cart)= 0.00062253 RMS(Int)= 0.03304468 Iteration 19 RMS(Cart)= 0.00061194 RMS(Int)= 0.03281513 Iteration 20 RMS(Cart)= 0.00060165 RMS(Int)= 0.03258953 Iteration 21 RMS(Cart)= 0.00059165 RMS(Int)= 0.03236778 Iteration 22 RMS(Cart)= 0.00058191 RMS(Int)= 0.03214978 Iteration 23 RMS(Cart)= 0.00057243 RMS(Int)= 0.03193542 Iteration 24 RMS(Cart)= 0.00056321 RMS(Int)= 0.03172460 Iteration 25 RMS(Cart)= 0.00055423 RMS(Int)= 0.03151723 Iteration 26 RMS(Cart)= 0.00054548 RMS(Int)= 0.03131322 Iteration 27 RMS(Cart)= 0.00053695 RMS(Int)= 0.03111248 Iteration 28 RMS(Cart)= 0.00052864 RMS(Int)= 0.03091492 Iteration 29 RMS(Cart)= 0.00052053 RMS(Int)= 0.03072046 Iteration 30 RMS(Cart)= 0.00051263 RMS(Int)= 0.03052903 Iteration 31 RMS(Cart)= 0.00050492 RMS(Int)= 0.03034055 Iteration 32 RMS(Cart)= 0.00049740 RMS(Int)= 0.03015495 Iteration 33 RMS(Cart)= 0.00049006 RMS(Int)= 0.02997215 Iteration 34 RMS(Cart)= 0.00048289 RMS(Int)= 0.02979209 Iteration 35 RMS(Cart)= 0.00047589 RMS(Int)= 0.02961470 Iteration 36 RMS(Cart)= 0.00046905 RMS(Int)= 0.02943991 Iteration 37 RMS(Cart)= 0.00046237 RMS(Int)= 0.02926768 Iteration 38 RMS(Cart)= 0.00045584 RMS(Int)= 0.02909793 Iteration 39 RMS(Cart)= 0.00044946 RMS(Int)= 0.02893062 Iteration 40 RMS(Cart)= 0.00044322 RMS(Int)= 0.02876568 Iteration 41 RMS(Cart)= 0.00043712 RMS(Int)= 0.02860306 Iteration 42 RMS(Cart)= 0.00043115 RMS(Int)= 0.02844272 Iteration 43 RMS(Cart)= 0.00042531 RMS(Int)= 0.02828459 Iteration 44 RMS(Cart)= 0.00041960 RMS(Int)= 0.02812863 Iteration 45 RMS(Cart)= 0.00041400 RMS(Int)= 0.02797480 Iteration 46 RMS(Cart)= 0.00040853 RMS(Int)= 0.02782305 Iteration 47 RMS(Cart)= 0.00040316 RMS(Int)= 0.02767333 Iteration 48 RMS(Cart)= 0.00039791 RMS(Int)= 0.02752561 Iteration 49 RMS(Cart)= 0.00039276 RMS(Int)= 0.02737984 Iteration 50 RMS(Cart)= 0.00038772 RMS(Int)= 0.02723597 Iteration 51 RMS(Cart)= 0.00038277 RMS(Int)= 0.02709398 Iteration 52 RMS(Cart)= 0.00037793 RMS(Int)= 0.02695382 Iteration 53 RMS(Cart)= 0.00037317 RMS(Int)= 0.02681547 Iteration 54 RMS(Cart)= 0.00036851 RMS(Int)= 0.02667887 Iteration 55 RMS(Cart)= 0.00036394 RMS(Int)= 0.02654400 Iteration 56 RMS(Cart)= 0.00035945 RMS(Int)= 0.02641083 Iteration 57 RMS(Cart)= 0.00035504 RMS(Int)= 0.02627931 Iteration 58 RMS(Cart)= 0.00035072 RMS(Int)= 0.02614943 Iteration 59 RMS(Cart)= 0.00034647 RMS(Int)= 0.02602115 Iteration 60 RMS(Cart)= 0.00034230 RMS(Int)= 0.02589444 Iteration 61 RMS(Cart)= 0.00033820 RMS(Int)= 0.02576928 Iteration 62 RMS(Cart)= 0.00033417 RMS(Int)= 0.02564563 Iteration 63 RMS(Cart)= 0.00033021 RMS(Int)= 0.02552346 Iteration 64 RMS(Cart)= 0.00032631 RMS(Int)= 0.02540276 Iteration 65 RMS(Cart)= 0.00032248 RMS(Int)= 0.02528350 Iteration 66 RMS(Cart)= 0.00031871 RMS(Int)= 0.02516565 Iteration 67 RMS(Cart)= 0.00031499 RMS(Int)= 0.02504919 Iteration 68 RMS(Cart)= 0.00031134 RMS(Int)= 0.02493410 Iteration 69 RMS(Cart)= 0.00030773 RMS(Int)= 0.02482035 Iteration 70 RMS(Cart)= 0.00030418 RMS(Int)= 0.02470793 Iteration 71 RMS(Cart)= 0.00030067 RMS(Int)= 0.02459681 Iteration 72 RMS(Cart)= 0.00029721 RMS(Int)= 0.02448698 Iteration 73 RMS(Cart)= 0.00029379 RMS(Int)= 0.02437841 Iteration 74 RMS(Cart)= 0.00029041 RMS(Int)= 0.02427109 Iteration 75 RMS(Cart)= 0.00028706 RMS(Int)= 0.02416500 Iteration 76 RMS(Cart)= 0.00028374 RMS(Int)= 0.02406013 Iteration 77 RMS(Cart)= 0.00028045 RMS(Int)= 0.02395647 Iteration 78 RMS(Cart)= 0.00027717 RMS(Int)= 0.02385398 Iteration 79 RMS(Cart)= 0.00027389 RMS(Int)= 0.02375268 Iteration 80 RMS(Cart)= 0.00027061 RMS(Int)= 0.02365253 Iteration 81 RMS(Cart)= 0.00026731 RMS(Int)= 0.02355353 Iteration 82 RMS(Cart)= 0.00026395 RMS(Int)= 0.02345565 Iteration 83 RMS(Cart)= 0.00026051 RMS(Int)= 0.02335888 Iteration 84 RMS(Cart)= 0.00025691 RMS(Int)= 0.02326313 Iteration 85 RMS(Cart)= 0.00025303 RMS(Int)= 0.02316824 Iteration 86 RMS(Cart)= 0.00024853 RMS(Int)= 0.02307332 Iteration 87 RMS(Cart)= 0.00024215 RMS(Int)= 0.02293888 Iteration 88 RMS(Cart)= 0.00017644 RMS(Int)= 0.68910006 Iteration 89 RMS(Cart)= 0.07997209 RMS(Int)= 0.67062909 Iteration 90 RMS(Cart)= 0.00383146 RMS(Int)= 0.66909896 Iteration 91 RMS(Cart)= 0.00217014 RMS(Int)= 0.66821933 Iteration 92 RMS(Cart)= 0.00136669 RMS(Int)= 0.66766004 Iteration 93 RMS(Cart)= 0.00100236 RMS(Int)= 0.66724652 Iteration 94 RMS(Cart)= 0.00082675 RMS(Int)= 0.66690282 Iteration 95 RMS(Cart)= 0.00072922 RMS(Int)= 0.66659748 Iteration 96 RMS(Cart)= 0.00066808 RMS(Int)= 0.66631578 Iteration 97 RMS(Cart)= 0.00062588 RMS(Int)= 0.66605010 Iteration 98 RMS(Cart)= 0.00059455 RMS(Int)= 0.66579605 Iteration 99 RMS(Cart)= 0.00056998 RMS(Int)= 0.66555092 Iteration100 RMS(Cart)= 0.00054988 RMS(Int)= 0.66531293 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 4.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00878085 RMS(Int)= 0.03016027 Iteration 2 RMS(Cart)= 0.00051600 RMS(Int)= 0.02996460 Iteration 3 RMS(Cart)= 0.00050801 RMS(Int)= 0.02977202 Iteration 4 RMS(Cart)= 0.00050023 RMS(Int)= 0.02958247 Iteration 5 RMS(Cart)= 0.00049265 RMS(Int)= 0.02939586 Iteration 6 RMS(Cart)= 0.00048525 RMS(Int)= 0.02921211 Iteration 7 RMS(Cart)= 0.00047804 RMS(Int)= 0.02903116 Iteration 8 RMS(Cart)= 0.00047101 RMS(Int)= 0.02885293 Iteration 9 RMS(Cart)= 0.00046415 RMS(Int)= 0.02867736 Iteration 10 RMS(Cart)= 0.00045746 RMS(Int)= 0.02850438 Iteration 11 RMS(Cart)= 0.00045092 RMS(Int)= 0.02833393 Iteration 12 RMS(Cart)= 0.00044454 RMS(Int)= 0.02816595 Iteration 13 RMS(Cart)= 0.00043831 RMS(Int)= 0.02800037 Iteration 14 RMS(Cart)= 0.00043222 RMS(Int)= 0.02783715 Iteration 15 RMS(Cart)= 0.00042627 RMS(Int)= 0.02767623 Iteration 16 RMS(Cart)= 0.00042046 RMS(Int)= 0.02751755 Iteration 17 RMS(Cart)= 0.00041478 RMS(Int)= 0.02736106 Iteration 18 RMS(Cart)= 0.00040922 RMS(Int)= 0.02720672 Iteration 19 RMS(Cart)= 0.00040378 RMS(Int)= 0.02705448 Iteration 20 RMS(Cart)= 0.00039847 RMS(Int)= 0.02690428 Iteration 21 RMS(Cart)= 0.00039327 RMS(Int)= 0.02675608 Iteration 22 RMS(Cart)= 0.00038818 RMS(Int)= 0.02660985 Iteration 23 RMS(Cart)= 0.00038320 RMS(Int)= 0.02646553 Iteration 24 RMS(Cart)= 0.00037832 RMS(Int)= 0.02632309 Iteration 25 RMS(Cart)= 0.00037355 RMS(Int)= 0.02618249 Iteration 26 RMS(Cart)= 0.00036888 RMS(Int)= 0.02604368 Iteration 27 RMS(Cart)= 0.00036430 RMS(Int)= 0.02590664 Iteration 28 RMS(Cart)= 0.00035981 RMS(Int)= 0.02577132 Iteration 29 RMS(Cart)= 0.00035542 RMS(Int)= 0.02563769 Iteration 30 RMS(Cart)= 0.00035111 RMS(Int)= 0.02550571 Iteration 31 RMS(Cart)= 0.00034689 RMS(Int)= 0.02537535 Iteration 32 RMS(Cart)= 0.00034275 RMS(Int)= 0.02524658 Iteration 33 RMS(Cart)= 0.00033869 RMS(Int)= 0.02511937 Iteration 34 RMS(Cart)= 0.00033471 RMS(Int)= 0.02499369 Iteration 35 RMS(Cart)= 0.00033081 RMS(Int)= 0.02486950 Iteration 36 RMS(Cart)= 0.00032698 RMS(Int)= 0.02474678 Iteration 37 RMS(Cart)= 0.00032322 RMS(Int)= 0.02462550 Iteration 38 RMS(Cart)= 0.00031953 RMS(Int)= 0.02450563 Iteration 39 RMS(Cart)= 0.00031592 RMS(Int)= 0.02438714 Iteration 40 RMS(Cart)= 0.00031236 RMS(Int)= 0.02427002 Iteration 41 RMS(Cart)= 0.00030888 RMS(Int)= 0.02415423 Iteration 42 RMS(Cart)= 0.00030546 RMS(Int)= 0.02403975 Iteration 43 RMS(Cart)= 0.00030210 RMS(Int)= 0.02392655 Iteration 44 RMS(Cart)= 0.00029879 RMS(Int)= 0.02381462 Iteration 45 RMS(Cart)= 0.00029555 RMS(Int)= 0.02370392 Iteration 46 RMS(Cart)= 0.00029237 RMS(Int)= 0.02359444 Iteration 47 RMS(Cart)= 0.00028924 RMS(Int)= 0.02348616 Iteration 48 RMS(Cart)= 0.00028616 RMS(Int)= 0.02337905 Iteration 49 RMS(Cart)= 0.00028314 RMS(Int)= 0.02327309 Iteration 50 RMS(Cart)= 0.00028017 RMS(Int)= 0.02316827 Iteration 51 RMS(Cart)= 0.00027725 RMS(Int)= 0.02306456 Iteration 52 RMS(Cart)= 0.00027438 RMS(Int)= 0.02296195 Iteration 53 RMS(Cart)= 0.00027156 RMS(Int)= 0.02286041 Iteration 54 RMS(Cart)= 0.00026879 RMS(Int)= 0.02275993 Iteration 55 RMS(Cart)= 0.00026606 RMS(Int)= 0.02266049 Iteration 56 RMS(Cart)= 0.00026338 RMS(Int)= 0.02256207 Iteration 57 RMS(Cart)= 0.00026074 RMS(Int)= 0.02246465 Iteration 58 RMS(Cart)= 0.00025814 RMS(Int)= 0.02236823 Iteration 59 RMS(Cart)= 0.00025558 RMS(Int)= 0.02227278 Iteration 60 RMS(Cart)= 0.00025307 RMS(Int)= 0.02217829 Iteration 61 RMS(Cart)= 0.00025059 RMS(Int)= 0.02208473 Iteration 62 RMS(Cart)= 0.00024816 RMS(Int)= 0.02199211 Iteration 63 RMS(Cart)= 0.00024576 RMS(Int)= 0.02190039 Iteration 64 RMS(Cart)= 0.00024340 RMS(Int)= 0.02180958 Iteration 65 RMS(Cart)= 0.00024108 RMS(Int)= 0.02171964 Iteration 66 RMS(Cart)= 0.00023879 RMS(Int)= 0.02163058 Iteration 67 RMS(Cart)= 0.00023654 RMS(Int)= 0.02154237 Iteration 68 RMS(Cart)= 0.00023432 RMS(Int)= 0.02145500 Iteration 69 RMS(Cart)= 0.00023213 RMS(Int)= 0.02136847 Iteration 70 RMS(Cart)= 0.00022998 RMS(Int)= 0.02128275 Iteration 71 RMS(Cart)= 0.00022786 RMS(Int)= 0.02119783 Iteration 72 RMS(Cart)= 0.00022577 RMS(Int)= 0.02111371 Iteration 73 RMS(Cart)= 0.00022372 RMS(Int)= 0.02103037 Iteration 74 RMS(Cart)= 0.00022169 RMS(Int)= 0.02094779 Iteration 75 RMS(Cart)= 0.00021969 RMS(Int)= 0.02086598 Iteration 76 RMS(Cart)= 0.00021772 RMS(Int)= 0.02078491 Iteration 77 RMS(Cart)= 0.00021578 RMS(Int)= 0.02070458 Iteration 78 RMS(Cart)= 0.00021387 RMS(Int)= 0.02062497 Iteration 79 RMS(Cart)= 0.00021198 RMS(Int)= 0.02054607 Iteration 80 RMS(Cart)= 0.00021012 RMS(Int)= 0.02046789 Iteration 81 RMS(Cart)= 0.00020829 RMS(Int)= 0.02039039 Iteration 82 RMS(Cart)= 0.00020648 RMS(Int)= 0.02031358 Iteration 83 RMS(Cart)= 0.00020470 RMS(Int)= 0.02023744 Iteration 84 RMS(Cart)= 0.00020294 RMS(Int)= 0.02016197 Iteration 85 RMS(Cart)= 0.00020121 RMS(Int)= 0.02008716 Iteration 86 RMS(Cart)= 0.00019950 RMS(Int)= 0.02001299 Iteration 87 RMS(Cart)= 0.00019781 RMS(Int)= 0.01993946 Iteration 88 RMS(Cart)= 0.00019615 RMS(Int)= 0.01986655 Iteration 89 RMS(Cart)= 0.00019451 RMS(Int)= 0.01979427 Iteration 90 RMS(Cart)= 0.00019289 RMS(Int)= 0.01972260 Iteration 91 RMS(Cart)= 0.00019129 RMS(Int)= 0.01965154 Iteration 92 RMS(Cart)= 0.00018971 RMS(Int)= 0.01958107 Iteration 93 RMS(Cart)= 0.00018816 RMS(Int)= 0.01951119 Iteration 94 RMS(Cart)= 0.00018662 RMS(Int)= 0.01944189 Iteration 95 RMS(Cart)= 0.00018510 RMS(Int)= 0.01937316 Iteration 96 RMS(Cart)= 0.00018361 RMS(Int)= 0.01930499 Iteration 97 RMS(Cart)= 0.00018213 RMS(Int)= 0.01923739 Iteration 98 RMS(Cart)= 0.00018067 RMS(Int)= 0.01917033 Iteration 99 RMS(Cart)= 0.00017923 RMS(Int)= 0.01910382 Iteration100 RMS(Cart)= 0.00017781 RMS(Int)= 0.01903784 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00658564 RMS(Int)= 0.02262701 Iteration 2 RMS(Cart)= 0.00028048 RMS(Int)= 0.02252046 Iteration 3 RMS(Cart)= 0.00027736 RMS(Int)= 0.02241510 Iteration 4 RMS(Cart)= 0.00027430 RMS(Int)= 0.02231094 Iteration 5 RMS(Cart)= 0.00027129 RMS(Int)= 0.02220793 Iteration 6 RMS(Cart)= 0.00026834 RMS(Int)= 0.02210606 Iteration 7 RMS(Cart)= 0.00026545 RMS(Int)= 0.02200531 Iteration 8 RMS(Cart)= 0.00026260 RMS(Int)= 0.02190567 Iteration 9 RMS(Cart)= 0.00025981 RMS(Int)= 0.02180710 Iteration 10 RMS(Cart)= 0.00025707 RMS(Int)= 0.02170958 Iteration 11 RMS(Cart)= 0.00025437 RMS(Int)= 0.02161311 Iteration 12 RMS(Cart)= 0.00025173 RMS(Int)= 0.02151767 Iteration 13 RMS(Cart)= 0.00024912 RMS(Int)= 0.02142322 Iteration 14 RMS(Cart)= 0.00024657 RMS(Int)= 0.02132976 Iteration 15 RMS(Cart)= 0.00024405 RMS(Int)= 0.02123728 Iteration 16 RMS(Cart)= 0.00024158 RMS(Int)= 0.02114574 Iteration 17 RMS(Cart)= 0.00023915 RMS(Int)= 0.02105514 Iteration 18 RMS(Cart)= 0.00023676 RMS(Int)= 0.02096547 Iteration 19 RMS(Cart)= 0.00023441 RMS(Int)= 0.02087669 Iteration 20 RMS(Cart)= 0.00023210 RMS(Int)= 0.02078881 Iteration 21 RMS(Cart)= 0.00022983 RMS(Int)= 0.02070181 Iteration 22 RMS(Cart)= 0.00022759 RMS(Int)= 0.02061566 Iteration 23 RMS(Cart)= 0.00022539 RMS(Int)= 0.02053036 Iteration 24 RMS(Cart)= 0.00022323 RMS(Int)= 0.02044590 Iteration 25 RMS(Cart)= 0.00022109 RMS(Int)= 0.02036225 Iteration 26 RMS(Cart)= 0.00021900 RMS(Int)= 0.02027942 Iteration 27 RMS(Cart)= 0.00021693 RMS(Int)= 0.02019737 Iteration 28 RMS(Cart)= 0.00021490 RMS(Int)= 0.02011611 Iteration 29 RMS(Cart)= 0.00021290 RMS(Int)= 0.02003562 Iteration 30 RMS(Cart)= 0.00021093 RMS(Int)= 0.01995588 Iteration 31 RMS(Cart)= 0.00020899 RMS(Int)= 0.01987689 Iteration 32 RMS(Cart)= 0.00020708 RMS(Int)= 0.01979863 Iteration 33 RMS(Cart)= 0.00020520 RMS(Int)= 0.01972110 Iteration 34 RMS(Cart)= 0.00020335 RMS(Int)= 0.01964428 Iteration 35 RMS(Cart)= 0.00020152 RMS(Int)= 0.01956816 Iteration 36 RMS(Cart)= 0.00019972 RMS(Int)= 0.01949273 Iteration 37 RMS(Cart)= 0.00019795 RMS(Int)= 0.01941798 Iteration 38 RMS(Cart)= 0.00019620 RMS(Int)= 0.01934390 Iteration 39 RMS(Cart)= 0.00019448 RMS(Int)= 0.01927048 Iteration 40 RMS(Cart)= 0.00019278 RMS(Int)= 0.01919772 Iteration 41 RMS(Cart)= 0.00019111 RMS(Int)= 0.01912559 Iteration 42 RMS(Cart)= 0.00018946 RMS(Int)= 0.01905410 Iteration 43 RMS(Cart)= 0.00018784 RMS(Int)= 0.01898323 Iteration 44 RMS(Cart)= 0.00018624 RMS(Int)= 0.01891297 Iteration 45 RMS(Cart)= 0.00018466 RMS(Int)= 0.01884332 Iteration 46 RMS(Cart)= 0.00018310 RMS(Int)= 0.01877426 Iteration 47 RMS(Cart)= 0.00018157 RMS(Int)= 0.01870580 Iteration 48 RMS(Cart)= 0.00018005 RMS(Int)= 0.01863791 Iteration 49 RMS(Cart)= 0.00017856 RMS(Int)= 0.01857060 Iteration 50 RMS(Cart)= 0.00017708 RMS(Int)= 0.01850385 Iteration 51 RMS(Cart)= 0.00017563 RMS(Int)= 0.01843766 Iteration 52 RMS(Cart)= 0.00017419 RMS(Int)= 0.01837201 Iteration 53 RMS(Cart)= 0.00017278 RMS(Int)= 0.01830691 Iteration 54 RMS(Cart)= 0.00017138 RMS(Int)= 0.01824235 Iteration 55 RMS(Cart)= 0.00017001 RMS(Int)= 0.01817831 Iteration 56 RMS(Cart)= 0.00016865 RMS(Int)= 0.01811479 Iteration 57 RMS(Cart)= 0.00016730 RMS(Int)= 0.01805178 Iteration 58 RMS(Cart)= 0.00016598 RMS(Int)= 0.01798928 Iteration 59 RMS(Cart)= 0.00016467 RMS(Int)= 0.01792728 Iteration 60 RMS(Cart)= 0.00016338 RMS(Int)= 0.01786577 Iteration 61 RMS(Cart)= 0.00016211 RMS(Int)= 0.01780475 Iteration 62 RMS(Cart)= 0.00016085 RMS(Int)= 0.01774422 Iteration 63 RMS(Cart)= 0.00015961 RMS(Int)= 0.01768415 Iteration 64 RMS(Cart)= 0.00015838 RMS(Int)= 0.01762456 Iteration 65 RMS(Cart)= 0.00015717 RMS(Int)= 0.01756542 Iteration 66 RMS(Cart)= 0.00015597 RMS(Int)= 0.01750675 Iteration 67 RMS(Cart)= 0.00015479 RMS(Int)= 0.01744852 Iteration 68 RMS(Cart)= 0.00015363 RMS(Int)= 0.01739074 Iteration 69 RMS(Cart)= 0.00015248 RMS(Int)= 0.01733340 Iteration 70 RMS(Cart)= 0.00015134 RMS(Int)= 0.01727649 Iteration 71 RMS(Cart)= 0.00015021 RMS(Int)= 0.01722002 Iteration 72 RMS(Cart)= 0.00014910 RMS(Int)= 0.01716396 Iteration 73 RMS(Cart)= 0.00014801 RMS(Int)= 0.01710833 Iteration 74 RMS(Cart)= 0.00014692 RMS(Int)= 0.01705311 Iteration 75 RMS(Cart)= 0.00014585 RMS(Int)= 0.01699830 Iteration 76 RMS(Cart)= 0.00014479 RMS(Int)= 0.01694389 Iteration 77 RMS(Cart)= 0.00014375 RMS(Int)= 0.01688988 Iteration 78 RMS(Cart)= 0.00014271 RMS(Int)= 0.01683626 Iteration 79 RMS(Cart)= 0.00014169 RMS(Int)= 0.01678304 Iteration 80 RMS(Cart)= 0.00014068 RMS(Int)= 0.01673020 Iteration 81 RMS(Cart)= 0.00013968 RMS(Int)= 0.01667774 Iteration 82 RMS(Cart)= 0.00013870 RMS(Int)= 0.01662565 Iteration 83 RMS(Cart)= 0.00013772 RMS(Int)= 0.01657394 Iteration 84 RMS(Cart)= 0.00013676 RMS(Int)= 0.01652259 Iteration 85 RMS(Cart)= 0.00013580 RMS(Int)= 0.01647161 Iteration 86 RMS(Cart)= 0.00013486 RMS(Int)= 0.01642098 Iteration 87 RMS(Cart)= 0.00013393 RMS(Int)= 0.01637072 Iteration 88 RMS(Cart)= 0.00013301 RMS(Int)= 0.01632080 Iteration 89 RMS(Cart)= 0.00013210 RMS(Int)= 0.01627123 Iteration 90 RMS(Cart)= 0.00013120 RMS(Int)= 0.01622200 Iteration 91 RMS(Cart)= 0.00013031 RMS(Int)= 0.01617311 Iteration 92 RMS(Cart)= 0.00012942 RMS(Int)= 0.01612455 Iteration 93 RMS(Cart)= 0.00012855 RMS(Int)= 0.01607633 Iteration 94 RMS(Cart)= 0.00012769 RMS(Int)= 0.01602844 Iteration 95 RMS(Cart)= 0.00012684 RMS(Int)= 0.01598087 Iteration 96 RMS(Cart)= 0.00012599 RMS(Int)= 0.01593362 Iteration 97 RMS(Cart)= 0.00012516 RMS(Int)= 0.01588668 Iteration 98 RMS(Cart)= 0.00012433 RMS(Int)= 0.01584007 Iteration 99 RMS(Cart)= 0.00012352 RMS(Int)= 0.01579376 Iteration100 RMS(Cart)= 0.00012271 RMS(Int)= 0.01574776 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 8.45D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00439043 RMS(Int)= 0.01508886 Iteration 2 RMS(Cart)= 0.00382695 RMS(Int)= 0.01362660 Iteration 3 RMS(Cart)= 0.00399406 RMS(Int)= 0.01210509 Iteration 4 RMS(Cart)= 0.00422835 RMS(Int)= 0.01049964 Iteration 5 RMS(Cart)= 0.00456290 RMS(Int)= 0.00877380 Iteration 6 RMS(Cart)= 0.00506259 RMS(Int)= 0.00686886 Iteration 7 RMS(Cart)= 0.00586793 RMS(Int)= 0.00468374 Iteration 8 RMS(Cart)= 0.00722911 RMS(Int)= 0.00214249 Iteration 9 RMS(Cart)= 0.00543691 RMS(Int)= 0.00019450 Iteration 10 RMS(Cart)= 0.00001626 RMS(Int)= 0.00016345 Iteration 11 RMS(Cart)= 0.00000060 RMS(Int)= 0.00016345 ITry= 9 IFail=0 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08750 0.00003 0.00000 0.00164 0.00033 2.08783 R2 2.52249 -0.00141 0.00000 -0.00286 -0.00057 2.52192 R3 2.74048 0.00250 0.00000 0.00638 0.00128 2.74176 R4 2.07392 0.00005 0.00000 0.00027 0.00005 2.07397 R5 2.08022 -0.00128 0.00000 -0.00484 -0.00090 2.07932 R6 6.00026 0.00066 0.00000 -0.22328 -0.04465 5.95560 R7 2.08703 -0.00006 0.00000 0.00034 0.00007 2.08710 R8 2.52231 -0.00021 0.00000 -0.00465 -0.00093 2.52138 R9 2.06303 0.00414 0.00000 0.01653 0.00331 2.06633 R10 2.07389 0.00011 0.00000 -0.00012 -0.00002 2.07386 R11 2.07779 -0.00063 0.00000 -0.00023 -0.00013 2.07766 R12 2.07810 -0.00042 0.00000 -0.00290 -0.00058 2.07752 R13 2.50558 -0.00081 0.00000 0.00088 0.00018 2.50575 R14 2.05854 0.00629 0.00000 0.02547 0.00509 2.06363 R15 2.08042 -0.00143 0.00000 -0.00633 -0.00127 2.07915 A1 2.10742 -0.00014 0.00000 -0.00816 -0.00163 2.10579 A2 2.00226 -0.00001 0.00000 -0.00895 -0.00179 2.00047 A3 2.17349 0.00015 0.00000 0.01710 0.00342 2.17691 A4 2.13278 -0.00004 0.00000 -0.00155 -0.00004 2.13275 A5 2.13667 0.00039 0.00000 0.00433 0.00030 2.13697 A6 2.01354 -0.00034 0.00000 -0.00318 -0.00036 2.01318 A7 2.00355 -0.00027 0.00000 -0.00426 -0.00085 2.00270 A8 2.16679 0.00107 0.00000 0.00816 0.00163 2.16842 A9 2.11257 -0.00080 0.00000 -0.00379 -0.00076 2.11181 A10 2.13500 0.00070 0.00000 0.00679 0.00136 2.13636 A11 2.12495 0.00049 0.00000 0.01523 0.00305 2.12799 A12 2.02298 -0.00117 0.00000 -0.02173 -0.00435 2.01864 A13 0.49893 0.00050 0.00000 -0.01431 -0.00283 0.49610 A14 1.56443 0.00052 0.00000 0.01500 0.00308 1.56752 A15 2.51856 -0.00078 0.00000 0.00243 0.00033 2.51889 A16 1.98584 0.00067 0.00000 0.01902 0.00372 1.98956 A17 2.15923 -0.00086 0.00000 -0.01963 -0.00380 2.15543 A18 2.13804 0.00020 0.00000 0.00070 0.00010 2.13814 A19 2.14546 -0.00009 0.00000 -0.00458 -0.00092 2.14454 A20 2.14760 -0.00100 0.00000 -0.01113 -0.00223 2.14537 A21 1.99012 0.00109 0.00000 0.01570 0.00314 1.99326 A22 1.97172 0.00069 0.00000 0.11466 0.02358 1.99530 A23 4.39786 -0.00015 0.00000 -0.13979 -0.02846 4.36940 D1 -0.02074 0.00020 0.00000 0.02250 0.00474 -0.01601 D2 3.09922 0.00105 0.00000 -0.00111 -0.00046 3.09876 D3 3.12568 0.00041 0.00000 0.02380 0.00499 3.13068 D4 -0.03754 0.00125 0.00000 0.00019 -0.00020 -0.03774 D5 -0.69669 0.00047 0.00000 -0.04439 -0.00888 -0.70557 D6 2.41976 0.00084 0.00000 -0.03953 -0.00791 2.41185 D7 2.44033 0.00028 0.00000 -0.04562 -0.00912 2.43121 D8 -0.72641 0.00064 0.00000 -0.04076 -0.00815 -0.73456 D9 0.88757 -0.00033 0.00000 -0.00607 -0.00120 0.88637 D10 2.94072 -0.00004 0.00000 0.03687 0.00726 2.94798 D11 -0.73507 0.00036 0.00000 0.09556 0.01921 -0.71585 D12 1.90011 -0.00030 0.00000 -0.37181 -0.07419 1.82591 D13 -2.32993 -0.00001 0.00000 -0.32887 -0.06573 -2.39566 D14 0.27747 0.00039 0.00000 -0.27018 -0.05378 0.22369 D15 -0.01550 0.00080 0.00000 0.01898 0.00380 -0.01170 D16 -3.13201 -0.00024 0.00000 0.00490 0.00098 -3.13103 D17 3.09945 0.00119 0.00000 0.02414 0.00483 3.10428 D18 -0.01706 0.00015 0.00000 0.01005 0.00201 -0.01505 D19 -2.63380 0.00005 0.00000 -0.07590 -0.01500 -2.64880 D20 0.50995 0.00007 0.00000 -0.06564 -0.01295 0.49700 D21 -3.12784 -0.00045 0.00000 -0.00999 -0.00214 -3.12998 D22 0.01591 -0.00043 0.00000 0.00027 -0.00009 0.01582 D23 -0.00011 0.00006 0.00000 -0.00119 -0.00027 -0.00038 D24 -3.13955 0.00008 0.00000 0.00907 0.00178 -3.13777 Item Value Threshold Converged? Maximum Force 0.006287 0.000015 NO RMS Force 0.001184 0.000010 NO Maximum Displacement 0.151460 0.000060 NO RMS Displacement 0.044593 0.000040 NO Predicted change in Energy=-6.195742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499792 1.101882 -0.668134 2 1 0 -1.655234 1.633519 -1.624089 3 6 0 -0.358503 0.453145 -0.428138 4 1 0 0.454602 0.408414 -1.163911 5 1 0 -0.156792 -0.052407 0.528135 6 6 0 -2.613610 1.185261 0.257877 7 1 0 -3.099990 2.175574 0.308053 8 6 0 -3.062163 0.161686 0.986808 9 1 0 -2.619940 -0.836716 0.929547 10 1 0 -3.915270 0.265130 1.669364 11 6 0 2.729519 -1.278368 0.214091 12 1 0 2.051799 -0.423779 0.352540 13 1 0 2.384162 -2.205149 0.694126 14 6 0 3.858193 -1.212534 -0.478730 15 1 0 4.518731 -2.070811 -0.618631 16 1 0 4.212009 -0.287994 -0.958908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104831 0.000000 3 C 1.334541 2.122521 0.000000 4 H 2.132217 2.482751 1.097498 0.000000 5 H 2.137075 3.117650 1.100331 1.857197 0.000000 6 C 1.450875 2.158985 2.468221 3.469711 2.764202 7 H 2.160183 2.472714 3.320315 4.233752 3.697938 8 C 2.462479 3.310970 3.065420 4.129661 2.949135 9 H 2.750541 3.681546 2.936179 3.922464 2.615983 10 H 3.463897 4.222214 4.133456 5.209967 3.940735 11 C 4.932644 5.575307 3.598120 3.149503 3.151570 12 H 3.997901 4.677781 2.681046 2.354402 2.246470 13 H 5.279896 6.035414 3.980981 3.742488 3.334412 14 C 5.839554 6.309496 4.534045 3.831628 4.298811 15 H 6.803752 7.269859 5.494911 4.791767 5.220110 16 H 5.885658 6.209607 4.660534 3.826894 4.620955 6 7 8 9 10 6 C 0.000000 7 H 1.104447 0.000000 8 C 1.334259 2.125532 0.000000 9 H 2.130627 3.112972 1.093457 0.000000 10 H 2.129145 2.483475 1.097441 1.854529 0.000000 11 C 5.883910 6.776556 6.017842 5.415130 6.975200 12 H 4.935991 5.770576 5.186296 4.725314 6.149352 13 H 6.054991 7.029631 5.945589 5.193175 6.836389 14 C 6.940910 7.779113 7.206081 6.640082 8.199056 15 H 7.889268 8.771285 8.064207 7.408135 9.045657 16 H 7.088026 7.819187 7.543315 7.109351 8.559581 11 12 13 14 15 11 C 0.000000 12 H 1.099451 0.000000 13 H 1.099377 1.844024 0.000000 14 C 1.325987 2.139206 2.129236 0.000000 15 H 2.126658 3.121160 2.509535 1.092027 0.000000 16 H 2.134138 2.530779 3.122344 1.100241 1.840735 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 -1.625723 -0.977113 0.148183 2 1 0 -1.853132 -2.000469 0.497008 3 6 0 -0.364700 -0.545325 0.082015 4 1 0 0.484735 -1.172908 0.380513 5 1 0 -0.101959 0.453366 -0.297869 6 6 0 -2.788772 -0.191343 -0.219130 7 1 0 -3.567294 -0.747784 -0.770566 8 6 0 -2.953840 1.095732 0.091414 9 1 0 -2.213755 1.659473 0.665973 10 1 0 -3.854775 1.651602 -0.197895 11 6 0 3.040380 0.601764 -0.107942 12 1 0 2.116325 0.230672 -0.573996 13 1 0 2.964902 1.627937 0.279229 14 6 0 4.148444 -0.119166 -0.004513 15 1 0 5.057594 0.256073 0.470003 16 1 0 4.232629 -1.145256 -0.392560 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4091069 0.7825258 0.7297551 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 122.8089819322 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001082 -0.000035 0.001074 Ang= -0.17 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) = 0.753214601429E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0036 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 0.001980800 -0.000856812 -0.001697203 2 1 0.000009770 0.000018586 -0.000021240 3 6 -0.001198322 0.001563155 0.001773210 4 1 0.000135479 0.000039421 0.000087896 5 1 -0.000764040 -0.000618955 -0.001739968 6 6 -0.000837123 -0.000154302 0.000760488 7 1 0.000034568 -0.000035573 0.000312009 8 6 -0.001472168 0.003525001 -0.000725026 9 1 0.001433576 -0.002715831 0.000994391 10 1 -0.000016296 -0.000456176 0.000197014 11 6 -0.000481572 -0.001465157 0.000008975 12 1 0.001301943 0.000445609 -0.000369128 13 1 0.000385569 0.000172648 -0.000141735 14 6 -0.001967055 0.004791322 0.000289332 15 1 0.002440539 -0.003612429 -0.000237190 16 1 -0.000985668 -0.000640508 0.000508176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004791322 RMS 0.001428811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004345788 RMS 0.000879238 Search for a saddle point. Step number 69 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 68 69 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 0 0 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 --- -0.81081 0.00005 0.00031 0.01194 0.02003 Eigenvalues --- 0.03387 0.04009 0.04435 0.05853 0.06261 Eigenvalues --- 0.07516 0.07938 0.08895 0.09911 0.10051 Eigenvalues --- 0.10615 0.11427 0.11629 0.12271 0.14331 Eigenvalues --- 0.15583 0.19162 0.22874 0.23368 0.26698 Eigenvalues --- 0.33410 0.35028 0.36000 0.37432 0.38622 Eigenvalues --- 0.38919 0.40667 0.47709 0.57092 0.57610 Eigenvalues --- 0.59275 0.80323 0.85671 1.09443 1.30342 Eigenvalues --- 1.44005 27.52699 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 -0.37488 -0.36955 -0.36095 -0.32296 -0.30817 D2 D4 D7 D15 D5 1 -0.25837 -0.24359 -0.22846 -0.21461 -0.21452 RFO step: Lambda0=5.688897668D-06 Lambda=-2.49870365D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13250029 RMS(Int)= 0.00932044 Iteration 2 RMS(Cart)= 0.01921030 RMS(Int)= 0.00106899 Iteration 3 RMS(Cart)= 0.00056304 RMS(Int)= 0.00040014 Iteration 4 RMS(Cart)= 0.00001006 RMS(Int)= 0.00040014 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08783 0.00003 0.00000 -0.00089 -0.00089 2.08694 R2 2.52192 -0.00126 0.00000 -0.00107 -0.00107 2.52085 R3 2.74176 0.00165 0.00000 0.00495 0.00495 2.74671 R4 2.07397 0.00004 0.00000 0.00020 0.00020 2.07417 R5 2.07932 -0.00094 0.00000 -0.00362 -0.00335 2.07597 R6 5.95560 0.00074 0.00000 0.14487 0.14483 6.10043 R7 2.08710 -0.00003 0.00000 -0.00086 -0.00086 2.08624 R8 2.52138 0.00000 0.00000 -0.00163 -0.00163 2.51975 R9 2.06633 0.00301 0.00000 0.01339 0.01339 2.07973 R10 2.07386 0.00009 0.00000 -0.00087 -0.00087 2.07299 R11 2.07766 -0.00059 0.00000 -0.00157 -0.00174 2.07592 R12 2.07752 -0.00033 0.00000 -0.00030 -0.00030 2.07722 R13 2.50575 -0.00070 0.00000 0.00013 0.00013 2.50588 R14 2.06363 0.00435 0.00000 0.01761 0.01761 2.08125 R15 2.07915 -0.00108 0.00000 -0.00331 -0.00331 2.07584 A1 2.10579 0.00021 0.00000 0.00246 0.00244 2.10823 A2 2.00047 0.00022 0.00000 0.00308 0.00306 2.00353 A3 2.17691 -0.00043 0.00000 -0.00559 -0.00561 2.17130 A4 2.13275 -0.00006 0.00000 0.00258 0.00303 2.13577 A5 2.13697 0.00037 0.00000 0.00146 0.00010 2.13708 A6 2.01318 -0.00028 0.00000 -0.00347 -0.00285 2.01033 A7 2.00270 -0.00019 0.00000 0.00396 0.00394 2.00665 A8 2.16842 0.00078 0.00000 -0.00491 -0.00492 2.16350 A9 2.11181 -0.00058 0.00000 0.00074 0.00073 2.11253 A10 2.13636 0.00054 0.00000 -0.00212 -0.00213 2.13422 A11 2.12799 0.00025 0.00000 0.01432 0.01430 2.14230 A12 2.01864 -0.00077 0.00000 -0.01202 -0.01203 2.00661 A13 0.49610 0.00040 0.00000 0.01802 0.01777 0.51387 A14 1.56752 0.00037 0.00000 -0.01455 -0.01412 1.55340 A15 2.51889 -0.00062 0.00000 0.00825 0.00759 2.52648 A16 1.98956 0.00047 0.00000 -0.00420 -0.00466 1.98490 A17 2.15543 -0.00066 0.00000 0.00419 0.00477 2.16020 A18 2.13814 0.00020 0.00000 0.00006 -0.00007 2.13806 A19 2.14454 -0.00010 0.00000 -0.00431 -0.00432 2.14022 A20 2.14537 -0.00063 0.00000 -0.00662 -0.00663 2.13874 A21 1.99326 0.00073 0.00000 0.01089 0.01088 2.00414 A22 1.99530 0.00078 0.00000 -0.07257 -0.07129 1.92400 A23 4.36940 -0.00020 0.00000 0.08986 0.08872 4.45811 D1 -0.01601 0.00007 0.00000 -0.01381 -0.01336 -0.02937 D2 3.09876 0.00114 0.00000 0.01269 0.01224 3.11100 D3 3.13068 0.00023 0.00000 -0.00145 -0.00099 3.12968 D4 -0.03774 0.00130 0.00000 0.02506 0.02460 -0.01314 D5 -0.70557 0.00048 0.00000 0.01824 0.01824 -0.68732 D6 2.41185 0.00081 0.00000 0.00831 0.00830 2.42016 D7 2.43121 0.00032 0.00000 0.00654 0.00654 2.43775 D8 -0.73456 0.00065 0.00000 -0.00340 -0.00340 -0.73796 D9 0.88637 -0.00025 0.00000 0.07599 0.07590 0.96227 D10 2.94798 -0.00005 0.00000 0.07750 0.07732 3.02530 D11 -0.71585 0.00031 0.00000 0.04477 0.04536 -0.67050 D12 1.82591 -0.00022 0.00000 0.22589 0.22599 2.05190 D13 -2.39566 -0.00002 0.00000 0.22740 0.22740 -2.16826 D14 0.22369 0.00034 0.00000 0.19467 0.19544 0.41913 D15 -0.01170 0.00069 0.00000 0.00516 0.00516 -0.00654 D16 -3.13103 -0.00020 0.00000 -0.00502 -0.00502 -3.13605 D17 3.10428 0.00105 0.00000 -0.00533 -0.00532 3.09895 D18 -0.01505 0.00015 0.00000 -0.01551 -0.01550 -0.03055 D19 -2.64880 0.00010 0.00000 0.03235 0.03300 -2.61580 D20 0.49700 0.00004 0.00000 0.04288 0.04352 0.54052 D21 -3.12998 -0.00037 0.00000 -0.00283 -0.00336 -3.13333 D22 0.01582 -0.00043 0.00000 0.00769 0.00717 0.02299 D23 -0.00038 0.00006 0.00000 0.00261 0.00249 0.00210 D24 -3.13777 0.00000 0.00000 0.01313 0.01301 -3.12476 Item Value Threshold Converged? Maximum Force 0.004346 0.000015 NO RMS Force 0.000879 0.000010 NO Maximum Displacement 0.485444 0.000060 NO RMS Displacement 0.148073 0.000040 NO Predicted change in Energy=-1.385332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480183 1.036381 -0.663882 2 1 0 -1.577460 1.576758 -1.622082 3 6 0 -0.406992 0.286265 -0.408784 4 1 0 0.402539 0.151528 -1.137649 5 1 0 -0.269074 -0.239958 0.545625 6 6 0 -2.583240 1.233648 0.261859 7 1 0 -2.982847 2.262134 0.298345 8 6 0 -3.122311 0.260132 0.996440 9 1 0 -2.765946 -0.779921 0.946548 10 1 0 -3.958491 0.430575 1.685725 11 6 0 2.761654 -1.288573 0.176253 12 1 0 2.048394 -0.483048 0.397967 13 1 0 2.445680 -2.273739 0.547586 14 6 0 3.898007 -1.106305 -0.482463 15 1 0 4.596203 -1.929514 -0.701136 16 1 0 4.221788 -0.119513 -0.840351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104362 0.000000 3 C 1.333974 2.123078 0.000000 4 H 2.133556 2.487238 1.097606 0.000000 5 H 2.135119 3.116293 1.098558 1.854114 0.000000 6 C 1.453495 2.162996 2.466445 3.470516 2.758152 7 H 2.164798 2.476467 3.322517 4.239997 3.699483 8 C 2.460857 3.313114 3.057499 4.121978 2.931601 9 H 2.746930 3.682973 2.922044 3.905223 2.585859 10 H 3.468381 4.233749 4.125644 5.202681 3.919341 11 C 4.909625 5.502004 3.586461 3.060336 3.228211 12 H 3.985855 4.633597 2.696592 2.338727 2.334857 13 H 5.276073 5.976574 3.950443 3.591151 3.392073 14 C 5.792145 6.203088 4.525229 3.772229 4.378595 15 H 6.761685 7.159344 5.479700 4.701925 5.299051 16 H 5.820628 6.092596 4.666531 3.840380 4.701413 6 7 8 9 10 6 C 0.000000 7 H 1.103993 0.000000 8 C 1.333394 2.124806 0.000000 9 H 2.134628 3.117902 1.100543 0.000000 10 H 2.136267 2.496260 1.096978 1.853064 0.000000 11 C 5.910738 6.754385 6.139401 5.604145 7.098896 12 H 4.941418 5.732307 5.258011 4.854580 6.210934 13 H 6.137869 7.078501 6.133882 5.436148 7.044294 14 C 6.930798 7.700792 7.303368 6.823260 8.293830 15 H 7.904262 8.718422 8.200718 7.631361 9.189664 16 H 7.025264 7.673047 7.579824 7.242760 8.579081 11 12 13 14 15 11 C 0.000000 12 H 1.098529 0.000000 13 H 1.099218 1.840325 0.000000 14 C 1.326057 2.141185 2.129121 0.000000 15 H 2.132179 3.129156 2.510487 1.101348 0.000000 16 H 2.128891 2.527693 3.117951 1.098488 1.853556 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 -1.579125 -0.948079 0.174140 2 1 0 -1.744716 -1.992469 0.492644 3 6 0 -0.356526 -0.414729 0.190777 4 1 0 0.522416 -0.970677 0.541665 5 1 0 -0.156544 0.611467 -0.146502 6 6 0 -2.774375 -0.248639 -0.267231 7 1 0 -3.475472 -0.855954 -0.865924 8 6 0 -3.053666 1.017720 0.043046 9 1 0 -2.388531 1.629394 0.671254 10 1 0 -3.965002 1.524819 -0.297068 11 6 0 3.070875 0.607490 -0.075102 12 1 0 2.124347 0.330242 -0.558822 13 1 0 3.041880 1.585717 0.425409 14 6 0 4.153311 -0.158494 -0.080164 15 1 0 5.090797 0.135053 0.417750 16 1 0 4.187857 -1.129201 -0.593205 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0131384 0.7712721 0.7257471 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 122.7492686794 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006432 0.000134 -0.003683 Ang= 0.85 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) = 0.752525709136E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0036 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 0.000618002 0.000791742 0.000351348 2 1 -0.000175544 -0.000022159 -0.000046251 3 6 -0.001233606 -0.000128508 0.000072080 4 1 0.000260547 0.000552416 0.000065122 5 1 -0.000184032 -0.000504622 -0.000345670 6 6 -0.000493019 -0.000533261 -0.001491152 7 1 0.000460769 0.000201852 0.000412421 8 6 0.000528281 -0.002140651 0.000436922 9 1 -0.000018432 0.001424986 0.000829755 10 1 -0.000241788 0.000575850 -0.000334049 11 6 -0.000107847 -0.002435184 0.000164411 12 1 0.000986659 0.001280342 -0.000436771 13 1 0.000310753 -0.000190166 -0.000368790 14 6 0.000583080 -0.000136991 0.001078117 15 1 -0.001304875 0.001749770 0.000288642 16 1 0.000011052 -0.000485417 -0.000676137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002435184 RMS 0.000804218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002192406 RMS 0.000598954 Search for a saddle point. Step number 70 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 68 69 70 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 0 0 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 --- -0.81377 -0.00209 0.00032 0.01131 0.01925 Eigenvalues --- 0.03316 0.04011 0.04363 0.05859 0.05990 Eigenvalues --- 0.07297 0.07815 0.09012 0.09939 0.10015 Eigenvalues --- 0.10682 0.11432 0.11629 0.12157 0.14334 Eigenvalues --- 0.15607 0.18803 0.22573 0.23561 0.26751 Eigenvalues --- 0.33773 0.35115 0.36030 0.37414 0.38726 Eigenvalues --- 0.38880 0.40426 0.47720 0.57130 0.57605 Eigenvalues --- 0.59257 0.80363 0.85706 1.09493 1.30366 Eigenvalues --- 1.43764 27.64420 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 0.37326 0.36961 0.35993 0.31516 0.30089 D2 D4 D7 D15 D5 1 0.26537 0.25109 0.22710 0.21522 0.21378 RFO step: Lambda0=3.820705349D-06 Lambda=-2.09524001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02953422 RMS(Int)= 0.05341376 Iteration 2 RMS(Cart)= 0.01708077 RMS(Int)= 0.00930283 Iteration 3 RMS(Cart)= 0.00417155 RMS(Int)= 0.00164739 Iteration 4 RMS(Cart)= 0.00049392 RMS(Int)= 0.00164269 Iteration 5 RMS(Cart)= 0.00000698 RMS(Int)= 0.00164268 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00164268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08694 0.00004 0.00000 0.00007 0.00007 2.08702 R2 2.52085 -0.00041 0.00000 -0.00008 -0.00008 2.52077 R3 2.74671 -0.00034 0.00000 -0.00247 -0.00247 2.74424 R4 2.07417 0.00008 0.00000 0.00201 0.00201 2.07619 R5 2.07597 0.00023 0.00000 0.00390 0.00362 2.07959 R6 6.10043 0.00050 0.00000 -0.03777 -0.03747 6.06297 R7 2.08624 0.00003 0.00000 0.00105 0.00105 2.08730 R8 2.51975 0.00051 0.00000 0.00101 0.00101 2.52076 R9 2.07973 -0.00139 0.00000 -0.01457 -0.01457 2.06515 R10 2.07299 0.00006 0.00000 0.00049 0.00049 2.07348 R11 2.07592 0.00015 0.00000 0.00010 -0.00051 2.07541 R12 2.07722 -0.00004 0.00000 0.00015 0.00015 2.07737 R13 2.50588 -0.00080 0.00000 -0.00231 -0.00231 2.50357 R14 2.08125 -0.00219 0.00000 -0.01956 -0.01956 2.06168 R15 2.07584 -0.00021 0.00000 0.00753 0.00753 2.08337 A1 2.10823 0.00001 0.00000 0.00246 0.00245 2.11069 A2 2.00353 -0.00029 0.00000 -0.00078 -0.00079 2.00274 A3 2.17130 0.00028 0.00000 -0.00174 -0.00175 2.16956 A4 2.13577 -0.00044 0.00000 -0.00723 -0.00611 2.12966 A5 2.13708 0.00055 0.00000 0.02558 0.02149 2.15856 A6 2.01033 -0.00011 0.00000 -0.01829 -0.01653 1.99380 A7 2.00665 -0.00081 0.00000 -0.00152 -0.00158 2.00507 A8 2.16350 0.00140 0.00000 0.00407 0.00401 2.16751 A9 2.11253 -0.00057 0.00000 -0.00196 -0.00201 2.11052 A10 2.13422 0.00072 0.00000 0.00316 0.00316 2.13738 A11 2.14230 -0.00102 0.00000 -0.01043 -0.01043 2.13186 A12 2.00661 0.00031 0.00000 0.00721 0.00720 2.01381 A13 0.51387 0.00048 0.00000 0.02667 0.02839 0.54226 A14 1.55340 0.00046 0.00000 -0.01167 -0.01176 1.54163 A15 2.52648 -0.00082 0.00000 0.00646 0.00614 2.53262 A16 1.98490 0.00073 0.00000 0.01303 0.01331 1.99821 A17 2.16020 -0.00101 0.00000 -0.01814 -0.01838 2.14182 A18 2.13806 0.00027 0.00000 0.00518 0.00506 2.14312 A19 2.14022 -0.00006 0.00000 0.00598 0.00592 2.14614 A20 2.13874 0.00051 0.00000 0.00692 0.00686 2.14560 A21 2.00414 -0.00045 0.00000 -0.01266 -0.01271 1.99143 A22 1.92400 0.00052 0.00000 0.00460 0.00867 1.93268 A23 4.45811 -0.00011 0.00000 -0.00148 -0.00838 4.44974 D1 -0.02937 0.00057 0.00000 -0.04058 -0.03726 -0.06663 D2 3.11100 0.00060 0.00000 0.02199 0.01867 3.12966 D3 3.12968 0.00049 0.00000 -0.03552 -0.03220 3.09749 D4 -0.01314 0.00051 0.00000 0.02705 0.02373 0.01060 D5 -0.68732 0.00021 0.00000 -0.01513 -0.01514 -0.70246 D6 2.42016 0.00080 0.00000 0.00474 0.00474 2.42490 D7 2.43775 0.00029 0.00000 -0.01989 -0.01989 2.41786 D8 -0.73796 0.00088 0.00000 -0.00002 -0.00001 -0.73797 D9 0.96227 -0.00032 0.00000 0.40551 0.40725 1.36952 D10 3.02530 0.00007 0.00000 0.43791 0.43675 -2.82114 D11 -0.67050 0.00021 0.00000 0.43544 0.43604 -0.23446 D12 2.05190 -0.00030 0.00000 -0.06140 -0.05795 1.99395 D13 -2.16826 0.00010 0.00000 -0.02899 -0.02845 -2.19671 D14 0.41913 0.00023 0.00000 -0.03146 -0.02916 0.38997 D15 -0.00654 0.00045 0.00000 -0.00708 -0.00708 -0.01362 D16 -3.13605 -0.00006 0.00000 -0.00083 -0.00082 -3.13687 D17 3.09895 0.00107 0.00000 0.01397 0.01397 3.11292 D18 -0.03055 0.00057 0.00000 0.02022 0.02022 -0.01033 D19 -2.61580 0.00015 0.00000 0.02300 0.02483 -2.59098 D20 0.54052 -0.00027 0.00000 0.00172 0.00355 0.54407 D21 -3.13333 -0.00007 0.00000 0.00568 0.00407 -3.12926 D22 0.02299 -0.00049 0.00000 -0.01560 -0.01720 0.00578 D23 0.00210 0.00004 0.00000 0.01947 0.01925 0.02135 D24 -3.12476 -0.00039 0.00000 -0.00181 -0.00203 -3.12679 Item Value Threshold Converged? Maximum Force 0.002192 0.000015 NO RMS Force 0.000599 0.000010 NO Maximum Displacement 0.099382 0.000060 NO RMS Displacement 0.046898 0.000040 NO Predicted change in Energy=-7.017229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472800 1.042664 -0.655405 2 1 0 -1.567409 1.566538 -1.623035 3 6 0 -0.379569 0.336990 -0.361728 4 1 0 0.435563 0.197588 -1.085058 5 1 0 -0.233188 -0.193013 0.591535 6 6 0 -2.601517 1.214678 0.241958 7 1 0 -3.025961 2.234169 0.264743 8 6 0 -3.124336 0.237716 0.984635 9 1 0 -2.741273 -0.785525 0.961832 10 1 0 -3.981485 0.404358 1.649057 11 6 0 2.754745 -1.285490 0.176226 12 1 0 2.083067 -0.448278 0.408821 13 1 0 2.416895 -2.259977 0.556596 14 6 0 3.884204 -1.131147 -0.498818 15 1 0 4.548802 -1.961544 -0.741763 16 1 0 4.231983 -0.152875 -0.869595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104402 0.000000 3 C 1.333933 2.124535 0.000000 4 H 2.130870 2.485023 1.098672 0.000000 5 H 2.149045 3.127377 1.100473 1.846825 0.000000 6 C 1.452188 2.161339 2.464107 3.466886 2.777189 7 H 2.163022 2.477259 3.315892 4.236953 3.714510 8 C 2.462771 3.315077 3.058806 4.118024 2.949372 9 H 2.750773 3.686692 2.930784 3.904940 2.603589 10 H 3.465758 4.229068 4.125723 5.198890 3.940169 11 C 4.897351 5.482008 3.570120 3.028030 3.208384 12 H 3.999960 4.638308 2.697215 2.315835 2.337431 13 H 5.244627 5.938661 3.925273 3.558137 3.361027 14 C 5.783378 6.185584 4.511538 3.741970 4.361408 15 H 6.729964 7.115620 5.451287 4.658159 5.269992 16 H 5.832645 6.095655 4.665224 3.818646 4.698326 6 7 8 9 10 6 C 0.000000 7 H 1.104551 0.000000 8 C 1.333928 2.124557 0.000000 9 H 2.130391 3.112158 1.092832 0.000000 10 H 2.130929 2.485469 1.097237 1.851007 0.000000 11 C 5.911404 6.768485 6.126767 5.574347 7.099409 12 H 4.973791 5.772214 5.283862 4.867629 6.248517 13 H 6.112012 7.064504 6.093188 5.380048 7.016511 14 C 6.936585 7.723908 7.293425 6.793371 8.297000 15 H 7.885630 8.717460 8.166655 7.578288 9.169477 16 H 7.057087 7.724148 7.596458 7.237449 8.609018 11 12 13 14 15 11 C 0.000000 12 H 1.098260 0.000000 13 H 1.099295 1.848116 0.000000 14 C 1.324833 2.129369 2.130998 0.000000 15 H 2.125651 3.113465 2.513926 1.090996 0.000000 16 H 2.135133 2.517827 3.125451 1.102471 1.840652 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 -1.574057 -0.946962 0.173292 2 1 0 -1.730612 -1.983615 0.520487 3 6 0 -0.350319 -0.418609 0.121495 4 1 0 0.535119 -0.963895 0.476097 5 1 0 -0.141497 0.604208 -0.226760 6 6 0 -2.783280 -0.252377 -0.231904 7 1 0 -3.503698 -0.866760 -0.800730 8 6 0 -3.047254 1.023103 0.055901 9 1 0 -2.364784 1.646181 0.639245 10 1 0 -3.975050 1.513838 -0.263948 11 6 0 3.063673 0.605366 -0.083187 12 1 0 2.145457 0.302334 -0.603980 13 1 0 3.009627 1.591731 0.399114 14 6 0 4.150141 -0.151955 -0.048033 15 1 0 5.060570 0.140069 0.477432 16 1 0 4.211448 -1.135489 -0.542343 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1201156 0.7732735 0.7267400 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 122.8154244087 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001775 -0.000083 -0.000183 Ang= 0.20 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) = 0.754239266672E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0036 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 0.001475806 0.000411684 0.001600199 2 1 0.000115113 -0.000231110 -0.000083252 3 6 -0.000894681 -0.004477226 -0.002274831 4 1 0.000799467 0.002143785 0.000472689 5 1 -0.001563189 0.002033448 -0.000668282 6 6 -0.000341532 0.000549972 0.000582772 7 1 -0.000016725 -0.000168152 -0.000104699 8 6 -0.001357450 0.003284796 -0.000485587 9 1 0.001494849 -0.003265939 0.000775828 10 1 -0.000252994 -0.000030998 0.000104113 11 6 -0.000267481 -0.000718543 0.001540947 12 1 -0.000443801 0.000493876 0.000255667 13 1 0.000060825 0.000376395 -0.000754752 14 6 -0.000432814 0.005529268 -0.001405610 15 1 0.003105326 -0.004057344 -0.000542170 16 1 -0.001480720 -0.001873913 0.000986968 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529268 RMS 0.001712260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005100585 RMS 0.001054263 Search for a saddle point. Step number 71 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 66 67 70 71 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 0 0 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 --- -0.83945 -0.00042 0.00043 0.01012 0.01644 Eigenvalues --- 0.03105 0.04000 0.04253 0.05829 0.05885 Eigenvalues --- 0.07449 0.07757 0.09031 0.09952 0.10058 Eigenvalues --- 0.10775 0.11418 0.11626 0.12537 0.14353 Eigenvalues --- 0.15665 0.20374 0.23223 0.24293 0.31194 Eigenvalues --- 0.33889 0.35149 0.36040 0.37415 0.38801 Eigenvalues --- 0.39428 0.42138 0.47564 0.57186 0.57496 Eigenvalues --- 0.59347 0.80582 0.85338 1.09608 1.31284 Eigenvalues --- 1.45857 29.79907 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 0.36801 0.36584 0.35767 0.31467 0.30353 D2 D4 D7 D5 D15 1 0.26289 0.25175 0.22364 0.21329 0.21326 RFO step: Lambda0=6.227734703D-06 Lambda=-4.89145960D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.13470908 RMS(Int)= 0.03143534 Iteration 2 RMS(Cart)= 0.07035117 RMS(Int)= 0.00457344 Iteration 3 RMS(Cart)= 0.00355646 RMS(Int)= 0.00180454 Iteration 4 RMS(Cart)= 0.00004647 RMS(Int)= 0.00180451 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00180451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08702 -0.00005 0.00000 -0.00045 -0.00045 2.08656 R2 2.52077 -0.00115 0.00000 0.00056 0.00056 2.52132 R3 2.74424 0.00095 0.00000 0.00100 0.00100 2.74523 R4 2.07619 0.00001 0.00000 -0.00121 -0.00121 2.07498 R5 2.07959 -0.00146 0.00000 -0.00251 -0.00362 2.07598 R6 6.06297 0.00056 0.00000 0.20431 0.20480 6.26776 R7 2.08730 -0.00015 0.00000 -0.00084 -0.00084 2.08646 R8 2.52076 0.00027 0.00000 -0.00024 -0.00024 2.52052 R9 2.06515 0.00357 0.00000 0.01121 0.01121 2.07636 R10 2.07348 0.00026 0.00000 -0.00089 -0.00089 2.07259 R11 2.07541 0.00071 0.00000 0.00133 0.00099 2.07640 R12 2.07737 -0.00061 0.00000 -0.00026 -0.00026 2.07711 R13 2.50357 0.00146 0.00000 0.00294 0.00294 2.50651 R14 2.06168 0.00510 0.00000 0.02032 0.02032 2.08201 R15 2.08337 -0.00246 0.00000 -0.00487 -0.00487 2.07849 A1 2.11069 -0.00056 0.00000 -0.00312 -0.00313 2.10756 A2 2.00274 -0.00016 0.00000 0.00432 0.00432 2.00706 A3 2.16956 0.00071 0.00000 -0.00132 -0.00132 2.16823 A4 2.12966 0.00030 0.00000 0.00713 0.00766 2.13732 A5 2.15856 -0.00135 0.00000 -0.01267 -0.01411 2.14445 A6 1.99380 0.00110 0.00000 0.00579 0.00676 2.00056 A7 2.00507 -0.00042 0.00000 0.00213 0.00210 2.00717 A8 2.16751 0.00082 0.00000 -0.00285 -0.00288 2.16463 A9 2.11052 -0.00039 0.00000 0.00053 0.00049 2.11101 A10 2.13738 0.00050 0.00000 -0.00438 -0.00438 2.13300 A11 2.13186 -0.00019 0.00000 0.00895 0.00894 2.14080 A12 2.01381 -0.00030 0.00000 -0.00449 -0.00449 2.00932 A13 0.54226 -0.00054 0.00000 -0.00443 0.00472 0.54697 A14 1.54163 0.00011 0.00000 -0.06324 -0.06286 1.47877 A15 2.53262 0.00011 0.00000 0.09383 0.08954 2.62216 A16 1.99821 -0.00011 0.00000 -0.01134 -0.01337 1.98484 A17 2.14182 0.00032 0.00000 0.01168 0.01357 2.15539 A18 2.14312 -0.00021 0.00000 -0.00028 -0.00017 2.14295 A19 2.14614 0.00000 0.00000 -0.00258 -0.00263 2.14351 A20 2.14560 -0.00080 0.00000 -0.00828 -0.00832 2.13728 A21 1.99143 0.00080 0.00000 0.01095 0.01090 2.00233 A22 1.93268 0.00013 0.00000 -0.06205 -0.05984 1.87284 A23 4.44974 0.00119 0.00000 0.16252 0.15877 4.60851 D1 -0.06663 0.00131 0.00000 0.00691 0.00781 -0.05883 D2 3.12966 0.00009 0.00000 0.00077 -0.00011 3.12956 D3 3.09749 0.00133 0.00000 0.01332 0.01420 3.11169 D4 0.01060 0.00012 0.00000 0.00718 0.00629 0.01689 D5 -0.70246 0.00056 0.00000 0.03211 0.03212 -0.67034 D6 2.42490 0.00059 0.00000 0.01709 0.01709 2.44199 D7 2.41786 0.00053 0.00000 0.02598 0.02597 2.44383 D8 -0.73797 0.00056 0.00000 0.01095 0.01094 -0.72702 D9 1.36952 -0.00040 0.00000 -0.02677 -0.02440 1.34512 D10 -2.82114 0.00032 0.00000 0.15177 0.15349 -2.66766 D11 -0.23446 -0.00020 0.00000 0.11188 0.10845 -0.12601 D12 1.99395 -0.00073 0.00000 0.21147 0.21416 2.20811 D13 -2.19671 -0.00001 0.00000 0.39000 0.39205 -1.80466 D14 0.38997 -0.00053 0.00000 0.35011 0.34701 0.73698 D15 -0.01362 0.00068 0.00000 -0.00052 -0.00052 -0.01414 D16 -3.13687 0.00006 0.00000 -0.00619 -0.00619 3.14012 D17 3.11292 0.00071 0.00000 -0.01639 -0.01639 3.09653 D18 -0.01033 0.00009 0.00000 -0.02206 -0.02206 -0.03239 D19 -2.59098 -0.00054 0.00000 -0.08429 -0.08709 -2.67807 D20 0.54407 -0.00036 0.00000 -0.06535 -0.06816 0.47592 D21 -3.12926 0.00018 0.00000 0.01263 0.01407 -3.11519 D22 0.00578 0.00036 0.00000 0.03157 0.03301 0.03879 D23 0.02135 -0.00047 0.00000 0.00398 0.00534 0.02669 D24 -3.12679 -0.00029 0.00000 0.02292 0.02428 -3.10251 Item Value Threshold Converged? Maximum Force 0.005101 0.000015 NO RMS Force 0.001054 0.000010 NO Maximum Displacement 0.789376 0.000060 NO RMS Displacement 0.199012 0.000040 NO Predicted change in Energy=-2.899264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512692 0.955990 -0.676745 2 1 0 -1.596543 1.434743 -1.668177 3 6 0 -0.457952 0.197715 -0.372271 4 1 0 0.335174 -0.027228 -1.097547 5 1 0 -0.333800 -0.285668 0.606381 6 6 0 -2.600725 1.248667 0.240264 7 1 0 -2.977930 2.285600 0.201028 8 6 0 -3.150515 0.349144 1.057338 9 1 0 -2.819320 -0.698193 1.083272 10 1 0 -3.971042 0.595184 1.742248 11 6 0 2.777532 -1.288770 0.045779 12 1 0 2.092237 -0.496058 0.376389 13 1 0 2.360178 -2.301340 0.138876 14 6 0 3.996094 -1.054525 -0.422777 15 1 0 4.665103 -1.856381 -0.773930 16 1 0 4.421919 -0.042030 -0.480129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104162 0.000000 3 C 1.334226 2.122734 0.000000 4 H 2.135041 2.488876 1.098032 0.000000 5 H 2.139605 3.118965 1.098559 1.848699 0.000000 6 C 1.452715 2.164521 2.463975 3.469460 2.761734 7 H 2.164549 2.475098 3.322382 4.244069 3.710411 8 C 2.461254 3.319908 3.052312 4.115242 2.922368 9 H 2.746134 3.689860 2.915015 3.893199 2.564256 10 H 3.467736 4.239588 4.119584 5.195703 3.910962 11 C 4.895611 5.430258 3.585075 2.977213 3.316757 12 H 4.026542 4.638463 2.746867 2.340846 2.445980 13 H 5.125871 5.734056 3.801106 3.286483 3.396912 14 C 5.869701 6.247004 4.627006 3.861734 4.516447 15 H 6.788521 7.130174 5.534107 4.711562 5.418619 16 H 6.021155 6.309849 4.886947 4.133147 4.884335 6 7 8 9 10 6 C 0.000000 7 H 1.104107 0.000000 8 C 1.333799 2.124362 0.000000 9 H 2.132770 3.115531 1.098762 0.000000 10 H 2.135595 2.493820 1.096769 1.852981 0.000000 11 C 5.949963 6.776841 6.232797 5.722755 7.209060 12 H 5.008641 5.785755 5.353925 4.966280 6.310288 13 H 6.101098 7.038415 6.183557 5.503559 7.144579 14 C 7.018713 7.757743 7.432029 6.988921 8.419271 15 H 7.966315 8.747714 8.324769 7.797896 9.323322 16 H 7.176517 7.787143 7.736833 7.437090 8.705561 11 12 13 14 15 11 C 0.000000 12 H 1.098783 0.000000 13 H 1.099158 1.840448 0.000000 14 C 1.326389 2.138977 2.132187 0.000000 15 H 2.134720 3.129433 2.518706 1.101751 0.000000 16 H 2.129542 2.523327 3.120644 1.099891 1.854003 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 -1.575310 -0.918181 0.219282 2 1 0 -1.697675 -1.957313 0.571992 3 6 0 -0.377368 -0.330823 0.229477 4 1 0 0.517243 -0.823739 0.632442 5 1 0 -0.214108 0.696626 -0.123407 6 6 0 -2.789650 -0.289281 -0.270867 7 1 0 -3.458256 -0.951986 -0.847790 8 6 0 -3.121234 0.980409 -0.032205 9 1 0 -2.491653 1.646110 0.574217 10 1 0 -4.044029 1.433090 -0.414868 11 6 0 3.095411 0.535661 0.025088 12 1 0 2.171053 0.348102 -0.538567 13 1 0 2.998622 1.325936 0.782879 14 6 0 4.226591 -0.124898 -0.183246 15 1 0 5.140438 0.055582 0.405114 16 1 0 4.327723 -0.889736 -0.967181 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6336646 0.7489166 0.7123966 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 122.5224316481 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001852 0.000599 -0.002188 Ang= -0.34 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) = 0.753066671452E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0036 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 0.002089062 0.001148258 0.001026470 2 1 -0.000339794 -0.000049280 -0.000072586 3 6 -0.002204062 -0.003548907 -0.001553733 4 1 0.000761859 0.001821529 0.000138404 5 1 -0.000162843 0.000900299 0.000305501 6 6 -0.001147031 -0.000309484 -0.000798144 7 1 0.000474270 0.000205327 0.000334577 8 6 0.000460916 -0.000817596 -0.000012534 9 1 0.000308966 0.000347143 0.000959390 10 1 -0.000418064 0.000424867 -0.000309215 11 6 0.000254380 -0.001711169 -0.000175890 12 1 0.000935893 0.001005992 0.000368660 13 1 0.000386214 -0.000037035 -0.001119425 14 6 0.000517072 -0.000122852 0.000799246 15 1 -0.001418031 0.001792309 0.001270849 16 1 -0.000498809 -0.001049399 -0.001161570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548907 RMS 0.001054554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570556 RMS 0.000689384 Search for a saddle point. Step number 72 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 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 0 0 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 --- -0.83328 0.00020 0.00063 0.00916 0.01612 Eigenvalues --- 0.03109 0.03984 0.04266 0.05809 0.05914 Eigenvalues --- 0.07222 0.07677 0.09033 0.09917 0.10000 Eigenvalues --- 0.10779 0.11424 0.11620 0.12573 0.14349 Eigenvalues --- 0.15649 0.19990 0.23260 0.23636 0.29429 Eigenvalues --- 0.33888 0.35127 0.36044 0.37401 0.38774 Eigenvalues --- 0.39269 0.41073 0.47541 0.56915 0.57367 Eigenvalues --- 0.59178 0.80485 0.85652 1.09558 1.31242 Eigenvalues --- 1.45246 29.31602 Eigenvectors required to have negative eigenvalues: D8 D17 D6 D1 D3 1 0.36954 0.36620 0.35844 0.31592 0.30395 D2 D4 D7 D5 D15 1 0.26164 0.24967 0.22486 0.21376 0.21351 RFO step: Lambda0=5.763698238D-06 Lambda=-1.78745298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02919185 RMS(Int)= 0.00758062 Iteration 2 RMS(Cart)= 0.00752811 RMS(Int)= 0.00028409 Iteration 3 RMS(Cart)= 0.00010309 RMS(Int)= 0.00025738 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00025738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08656 0.00007 0.00000 0.00001 0.00001 2.08658 R2 2.52132 -0.00085 0.00000 0.00008 0.00008 2.52141 R3 2.74523 0.00032 0.00000 -0.00222 -0.00222 2.74301 R4 2.07498 0.00009 0.00000 -0.00044 -0.00044 2.07454 R5 2.07598 -0.00007 0.00000 -0.00066 -0.00070 2.07527 R6 6.26776 0.00018 0.00000 -0.00509 -0.00504 6.26273 R7 2.08646 0.00002 0.00000 0.00014 0.00014 2.08660 R8 2.52052 0.00028 0.00000 0.00086 0.00086 2.52138 R9 2.07636 -0.00022 0.00000 0.00015 0.00015 2.07651 R10 2.07259 0.00021 0.00000 0.00043 0.00043 2.07302 R11 2.07640 0.00030 0.00000 -0.00068 -0.00081 2.07559 R12 2.07711 -0.00021 0.00000 0.00131 0.00131 2.07842 R13 2.50651 -0.00150 0.00000 -0.00011 -0.00011 2.50640 R14 2.08201 -0.00257 0.00000 -0.00827 -0.00827 2.07374 R15 2.07849 -0.00110 0.00000 -0.00210 -0.00210 2.07639 A1 2.10756 -0.00011 0.00000 0.00283 0.00282 2.11038 A2 2.00706 -0.00068 0.00000 -0.00115 -0.00116 2.00590 A3 2.16823 0.00079 0.00000 -0.00145 -0.00147 2.16677 A4 2.13732 -0.00055 0.00000 -0.00063 -0.00059 2.13673 A5 2.14445 0.00021 0.00000 -0.00597 -0.00699 2.13746 A6 2.00056 0.00039 0.00000 0.00822 0.00844 2.00900 A7 2.00717 -0.00079 0.00000 0.00014 0.00013 2.00730 A8 2.16463 0.00127 0.00000 0.00066 0.00066 2.16528 A9 2.11101 -0.00048 0.00000 -0.00083 -0.00083 2.11019 A10 2.13300 0.00090 0.00000 -0.00006 -0.00007 2.13294 A11 2.14080 -0.00097 0.00000 -0.00255 -0.00256 2.13825 A12 2.00932 0.00007 0.00000 0.00257 0.00257 2.01189 A13 0.54697 0.00032 0.00000 -0.01124 -0.01064 0.53633 A14 1.47877 0.00054 0.00000 0.01503 0.01489 1.49367 A15 2.62216 -0.00060 0.00000 -0.01594 -0.01596 2.60620 A16 1.98484 0.00084 0.00000 -0.00226 -0.00217 1.98266 A17 2.15539 -0.00078 0.00000 0.00648 0.00644 2.16184 A18 2.14295 -0.00005 0.00000 -0.00422 -0.00427 2.13868 A19 2.14351 -0.00036 0.00000 0.00006 0.00006 2.14358 A20 2.13728 0.00062 0.00000 0.00201 0.00201 2.13929 A21 2.00233 -0.00026 0.00000 -0.00208 -0.00208 2.00025 A22 1.87284 -0.00033 0.00000 0.00910 0.01001 1.88285 A23 4.60851 0.00067 0.00000 -0.01446 -0.01540 4.59311 D1 -0.05883 0.00142 0.00000 0.02219 0.02251 -0.03631 D2 3.12956 -0.00016 0.00000 -0.02237 -0.02268 3.10688 D3 3.11169 0.00123 0.00000 0.01183 0.01214 3.12383 D4 0.01689 -0.00035 0.00000 -0.03273 -0.03305 -0.01617 D5 -0.67034 0.00021 0.00000 0.00283 0.00284 -0.66751 D6 2.44199 0.00067 0.00000 0.00137 0.00137 2.44337 D7 2.44383 0.00040 0.00000 0.01272 0.01271 2.45654 D8 -0.72702 0.00085 0.00000 0.01125 0.01125 -0.71577 D9 1.34512 -0.00036 0.00000 -0.19939 -0.19895 1.14617 D10 -2.66766 0.00021 0.00000 -0.23642 -0.23648 -2.90414 D11 -0.12601 -0.00012 0.00000 -0.23364 -0.23371 -0.35972 D12 2.20811 -0.00047 0.00000 0.00423 0.00476 2.21288 D13 -1.80466 0.00010 0.00000 -0.03280 -0.03276 -1.83743 D14 0.73698 -0.00023 0.00000 -0.03002 -0.03000 0.70699 D15 -0.01414 0.00061 0.00000 -0.00074 -0.00074 -0.01488 D16 3.14012 0.00011 0.00000 0.00371 0.00371 -3.13935 D17 3.09653 0.00108 0.00000 -0.00227 -0.00227 3.09426 D18 -0.03239 0.00058 0.00000 0.00218 0.00218 -0.03021 D19 -2.67807 -0.00010 0.00000 0.00939 0.00936 -2.66871 D20 0.47592 -0.00049 0.00000 0.00994 0.00991 0.48583 D21 -3.11519 -0.00022 0.00000 -0.00960 -0.00957 -3.12477 D22 0.03879 -0.00062 0.00000 -0.00905 -0.00902 0.02977 D23 0.02669 -0.00051 0.00000 -0.01309 -0.01308 0.01361 D24 -3.10251 -0.00091 0.00000 -0.01253 -0.01253 -3.11504 Item Value Threshold Converged? Maximum Force 0.002571 0.000015 NO RMS Force 0.000689 0.000010 NO Maximum Displacement 0.115685 0.000060 NO RMS Displacement 0.036207 0.000040 NO Predicted change in Energy=-9.791971D-05 Optimization stopped. -- Number of steps exceeded, NStep= 72 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3343 -DE/DX = -0.0008 ! ! R3 R(1,6) 1.4515 -DE/DX = 0.0003 ! ! R4 R(3,4) 1.0978 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0982 -DE/DX = -0.0001 ! ! R6 R(5,11) 3.3141 -DE/DX = 0.0002 ! ! R7 R(6,7) 1.1042 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3343 -DE/DX = 0.0003 ! ! R9 R(8,9) 1.0988 -DE/DX = -0.0002 ! ! R10 R(8,10) 1.097 -DE/DX = 0.0002 ! ! R11 R(11,12) 1.0984 -DE/DX = 0.0003 ! ! R12 R(11,13) 1.0999 -DE/DX = -0.0002 ! ! R13 R(11,14) 1.3263 -DE/DX = -0.0015 ! ! R14 R(14,15) 1.0974 -DE/DX = -0.0026 ! ! R15 R(14,16) 1.0988 -DE/DX = -0.0011 ! ! A1 A(2,1,3) 120.9159 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 114.9298 -DE/DX = -0.0007 ! ! A3 A(3,1,6) 124.1466 -DE/DX = 0.0008 ! ! A4 A(1,3,4) 122.4254 -DE/DX = -0.0005 ! ! A5 A(1,3,5) 122.4675 -DE/DX = 0.0002 ! ! A6 A(4,3,5) 115.107 -DE/DX = 0.0004 ! ! A7 A(1,6,7) 115.01 -DE/DX = -0.0008 ! ! A8 A(1,6,8) 124.0616 -DE/DX = 0.0013 ! ! A9 A(7,6,8) 120.9047 -DE/DX = -0.0005 ! ! A10 A(6,8,9) 122.2082 -DE/DX = 0.0009 ! ! A11 A(6,8,10) 122.5125 -DE/DX = -0.001 ! ! A12 A(9,8,10) 115.2726 -DE/DX = 0.0001 ! ! A13 A(5,11,12) 30.7296 -DE/DX = 0.0003 ! ! A14 A(5,11,13) 85.5808 -DE/DX = 0.0005 ! ! A15 A(5,11,14) 149.3242 -DE/DX = -0.0006 ! ! A16 A(12,11,13) 113.5983 -DE/DX = 0.0008 ! ! A17 A(12,11,14) 123.8642 -DE/DX = -0.0008 ! ! A18 A(13,11,14) 122.5373 -DE/DX = -0.0001 ! ! A19 A(11,14,15) 122.8179 -DE/DX = -0.0004 ! ! A20 A(11,14,16) 122.5723 -DE/DX = 0.0006 ! ! A21 A(15,14,16) 114.6061 -DE/DX = -0.0003 ! ! A22 L(3,5,11,12,-1) 107.8793 -DE/DX = -0.0003 ! ! A23 L(3,5,11,12,-2) 263.1656 -DE/DX = 0.0007 ! ! D1 D(2,1,3,4) -2.0805 -DE/DX = 0.0014 ! ! D2 D(2,1,3,5) 178.0111 -DE/DX = -0.0002 ! ! D3 D(6,1,3,4) 178.9822 -DE/DX = 0.0012 ! ! D4 D(6,1,3,5) -0.9262 -DE/DX = -0.0004 ! ! D5 D(2,1,6,7) -38.2452 -DE/DX = 0.0002 ! ! D6 D(2,1,6,8) 139.9946 -DE/DX = 0.0007 ! ! D7 D(3,1,6,7) 140.7494 -DE/DX = 0.0004 ! ! D8 D(3,1,6,8) -41.0108 -DE/DX = 0.0009 ! ! D9 D(1,3,11,12) 65.6705 -DE/DX = -0.0004 ! ! D10 D(1,3,11,13) -166.3949 -DE/DX = 0.0002 ! ! D11 D(1,3,11,14) -20.6106 -DE/DX = -0.0001 ! ! D12 D(4,3,11,12) 126.7885 -DE/DX = -0.0005 ! ! D13 D(4,3,11,13) -105.2769 -DE/DX = 0.0001 ! ! D14 D(4,3,11,14) 40.5074 -DE/DX = -0.0002 ! ! D15 D(1,6,8,9) -0.8526 -DE/DX = 0.0006 ! ! D16 D(1,6,8,10) -179.8717 -DE/DX = 0.0001 ! ! D17 D(7,6,8,9) 177.2883 -DE/DX = 0.0011 ! ! D18 D(7,6,8,10) -1.7308 -DE/DX = 0.0006 ! ! D19 D(5,11,14,15) -152.9057 -DE/DX = -0.0001 ! ! D20 D(5,11,14,16) 27.8361 -DE/DX = -0.0005 ! ! D21 D(12,11,14,15) -179.0361 -DE/DX = -0.0002 ! ! D22 D(12,11,14,16) 1.7057 -DE/DX = -0.0006 ! ! D23 D(13,11,14,15) 0.7799 -DE/DX = -0.0005 ! ! D24 D(13,11,14,16) -178.4784 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512692 0.955990 -0.676745 2 1 0 -1.596543 1.434743 -1.668177 3 6 0 -0.457952 0.197715 -0.372271 4 1 0 0.335174 -0.027228 -1.097547 5 1 0 -0.333800 -0.285668 0.606381 6 6 0 -2.600725 1.248667 0.240264 7 1 0 -2.977930 2.285600 0.201028 8 6 0 -3.150515 0.349144 1.057338 9 1 0 -2.819320 -0.698193 1.083272 10 1 0 -3.971042 0.595184 1.742248 11 6 0 2.777532 -1.288770 0.045779 12 1 0 2.092237 -0.496058 0.376389 13 1 0 2.360178 -2.301340 0.138876 14 6 0 3.996094 -1.054525 -0.422777 15 1 0 4.665103 -1.856381 -0.773930 16 1 0 4.421919 -0.042030 -0.480129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104162 0.000000 3 C 1.334226 2.122734 0.000000 4 H 2.135041 2.488876 1.098032 0.000000 5 H 2.139605 3.118965 1.098559 1.848699 0.000000 6 C 1.452715 2.164521 2.463975 3.469460 2.761734 7 H 2.164549 2.475098 3.322382 4.244069 3.710411 8 C 2.461254 3.319908 3.052312 4.115242 2.922368 9 H 2.746134 3.689860 2.915015 3.893199 2.564256 10 H 3.467736 4.239588 4.119584 5.195703 3.910962 11 C 4.895611 5.430258 3.585075 2.977213 3.316757 12 H 4.026542 4.638463 2.746867 2.340846 2.445980 13 H 5.125871 5.734056 3.801106 3.286483 3.396912 14 C 5.869701 6.247004 4.627006 3.861734 4.516447 15 H 6.788521 7.130174 5.534107 4.711562 5.418619 16 H 6.021155 6.309849 4.886947 4.133147 4.884335 6 7 8 9 10 6 C 0.000000 7 H 1.104107 0.000000 8 C 1.333799 2.124362 0.000000 9 H 2.132770 3.115531 1.098762 0.000000 10 H 2.135595 2.493820 1.096769 1.852981 0.000000 11 C 5.949963 6.776841 6.232797 5.722755 7.209060 12 H 5.008641 5.785755 5.353925 4.966280 6.310288 13 H 6.101098 7.038415 6.183557 5.503559 7.144579 14 C 7.018713 7.757743 7.432029 6.988921 8.419271 15 H 7.966315 8.747714 8.324769 7.797896 9.323322 16 H 7.176517 7.787143 7.736833 7.437090 8.705561 11 12 13 14 15 11 C 0.000000 12 H 1.098783 0.000000 13 H 1.099158 1.840448 0.000000 14 C 1.326389 2.138977 2.132187 0.000000 15 H 2.134720 3.129433 2.518706 1.101751 0.000000 16 H 2.129542 2.523327 3.120644 1.099891 1.854003 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 -1.575310 -0.918181 0.219282 2 1 0 -1.697675 -1.957313 0.571992 3 6 0 -0.377368 -0.330823 0.229477 4 1 0 0.517243 -0.823739 0.632442 5 1 0 -0.214108 0.696626 -0.123407 6 6 0 -2.789650 -0.289281 -0.270867 7 1 0 -3.458256 -0.951986 -0.847790 8 6 0 -3.121234 0.980409 -0.032205 9 1 0 -2.491653 1.646110 0.574217 10 1 0 -4.044029 1.433090 -0.414868 11 6 0 3.095411 0.535661 0.025088 12 1 0 2.171053 0.348102 -0.538567 13 1 0 2.998622 1.325936 0.782879 14 6 0 4.226591 -0.124898 -0.183246 15 1 0 5.140438 0.055582 0.405114 16 1 0 4.327723 -0.889736 -0.967181 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6336646 0.7489166 0.7123966 ********************************************************************** 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 -- -1.32799 -1.21833 -1.12654 -0.88246 -0.80491 Alpha occ. eigenvalues -- -0.70749 -0.61407 -0.58034 -0.54697 -0.53186 Alpha occ. eigenvalues -- -0.52328 -0.46337 -0.43565 -0.43307 -0.41580 Alpha occ. eigenvalues -- -0.38803 -0.35076 Alpha virt. eigenvalues -- 0.02374 0.05210 0.07375 0.14440 0.14625 Alpha virt. eigenvalues -- 0.14953 0.15564 0.16084 0.17188 0.18518 Alpha virt. eigenvalues -- 0.18637 0.19318 0.20335 0.20907 0.20996 Alpha virt. eigenvalues -- 0.21242 0.21734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.875945 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.213951 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885010 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887846 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139378 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876137 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.209566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886843 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.222995 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888180 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892323 0.000000 0.000000 0.000000 14 C 0.000000 4.216330 0.000000 0.000000 15 H 0.000000 0.000000 0.890022 0.000000 16 H 0.000000 0.000000 0.000000 0.890569 Mulliken charges: 1 1 C -0.137414 2 H 0.124055 3 C -0.213951 4 H 0.114990 5 H 0.112154 6 C -0.139378 7 H 0.123863 8 C -0.209566 9 H 0.112509 10 H 0.113157 11 C -0.222995 12 H 0.111820 13 H 0.107677 14 C -0.216330 15 H 0.109978 16 H 0.109431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013359 3 C 0.013193 6 C -0.015515 8 C 0.016099 11 C -0.003497 14 C 0.003079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0182 Y= -0.0001 Z= 0.0315 Tot= 0.0364 N-N= 1.225224316481D+02 E-N=-2.012052232650D+02 KE=-2.098717462186D+01 HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Wed Oct 14 15:53:09 2015. Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1