Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6020. 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 30-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Di els Alder\TS-dielsalder-opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-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=1,10=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=1,11=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 1.27062 -1.62349 6.04783 H 1.57622 -2.63481 6.21738 C 2.1944 -0.60681 6.13226 H 3.2244 -0.8107 6.33822 C 1.74396 0.83319 5.82388 H 2.5979 1.45096 6.00839 C -0.18997 -1.16406 5.65304 H -0.72584 -2.0881 5.59054 C -0.86029 0.24009 7.14778 H -0.90321 -0.26638 8.08935 H -1.79384 0.72922 6.96302 C 0.26892 1.31474 7.20602 H -0.15167 2.2965 7.14159 H 0.81705 1.22082 8.12015 H 1.48651 0.91232 4.78833 H -0.16277 -0.70159 4.68853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3763 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5812 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.54 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.078 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.1576 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5599 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7871 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.3101 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.878 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1427 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8252 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 105.7772 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 106.9253 calculate D2E/DX2 analytically ! ! A9 A(3,5,15) 109.4712 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 108.5429 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.4339 calculate D2E/DX2 analytically ! ! A12 A(12,5,15) 117.1162 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 103.0775 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 107.6438 calculate D2E/DX2 analytically ! ! A15 A(1,7,16) 109.0967 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.5442 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 109.4712 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 110.5543 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.3029 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 116.6752 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 104.4363 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.8005 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.8501 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 109.2304 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 116.8467 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 100.6187 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2008 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.014 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 109.4713 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.7513 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 177.3597 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -176.5327 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.9243 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -1.1419 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 122.5907 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,16) -117.4093 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 177.033 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) -59.2344 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,16) 60.7656 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 176.6753 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) 61.1184 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,15) -66.6826 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -7.6598 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) -123.2167 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,15) 108.9822 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) -54.7875 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) 179.3062 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) 60.9464 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) -168.4809 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 65.6128 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -52.747 calculate D2E/DX2 analytically ! ! D23 D(15,5,12,9) 68.3932 calculate D2E/DX2 analytically ! ! D24 D(15,5,12,13) -57.5131 calculate D2E/DX2 analytically ! ! D25 D(15,5,12,14) -175.8729 calculate D2E/DX2 analytically ! ! D26 D(1,7,9,10) -62.6709 calculate D2E/DX2 analytically ! ! D27 D(1,7,9,11) 173.3357 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,12) 53.1568 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) 52.4356 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -71.5578 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 168.2632 calculate D2E/DX2 analytically ! ! D32 D(16,7,9,10) 178.2566 calculate D2E/DX2 analytically ! ! D33 D(16,7,9,11) 54.2632 calculate D2E/DX2 analytically ! ! D34 D(16,7,9,12) -65.9158 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) 0.9565 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) 130.5988 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) -108.6018 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) 116.4365 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -113.9213 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 6.8781 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) -124.3345 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) 5.3078 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 126.1072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270621 -1.623492 6.047832 2 1 0 1.576223 -2.634809 6.217378 3 6 0 2.194396 -0.606813 6.132264 4 1 0 3.224402 -0.810703 6.338219 5 6 0 1.743955 0.833188 5.823877 6 1 0 2.597897 1.450955 6.008394 7 6 0 -0.189968 -1.164062 5.653039 8 1 0 -0.725835 -2.088096 5.590540 9 6 0 -0.860293 0.240090 7.147784 10 1 0 -0.903212 -0.266383 8.089349 11 1 0 -1.793841 0.729223 6.963019 12 6 0 0.268915 1.314740 7.206018 13 1 0 -0.151672 2.296501 7.141594 14 1 0 0.817045 1.220822 8.120148 15 1 0 1.486514 0.912322 4.788328 16 1 0 -0.162770 -0.701590 4.688529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.376273 2.121828 0.000000 4 H 2.135933 2.461394 1.070000 0.000000 5 C 2.511867 3.494278 1.540000 2.271265 0.000000 6 H 3.348947 4.216748 2.100610 2.369892 1.070000 7 C 1.581220 2.366644 2.495070 3.500322 2.785364 8 H 2.100193 2.447711 3.318948 4.218428 3.832520 9 C 3.037043 3.881663 3.328611 4.294682 2.981041 10 H 3.276444 3.906573 3.679844 4.516629 3.653616 11 H 3.970360 4.819753 4.287328 5.286256 3.718125 12 C 3.313309 4.276143 2.924515 3.742390 2.077968 13 H 4.311100 5.306375 3.866784 4.658112 2.733326 14 H 3.548288 4.366093 3.031341 3.619078 2.506448 15 H 2.839598 3.825228 2.148263 2.896762 1.070000 16 H 2.179958 3.016424 2.765789 3.769127 2.698177 6 7 8 9 10 6 H 0.000000 7 C 3.838852 0.000000 8 H 4.873057 1.070000 0.000000 9 C 3.837119 2.157601 2.804201 0.000000 10 H 4.420112 2.692610 3.097442 1.070000 0.000000 11 H 4.551876 2.805883 3.310835 1.070000 1.747303 12 C 2.622407 2.960874 3.895971 1.559927 2.157337 13 H 3.091800 3.767327 4.686164 2.175088 2.833977 14 H 2.771985 3.576083 4.441659 2.172738 2.274206 15 H 1.736047 2.805296 3.813206 3.395060 4.242272 16 H 3.741227 1.070000 1.747302 2.724195 3.507596 11 12 13 14 15 11 H 0.000000 12 C 2.157971 0.000000 13 H 2.277052 1.070000 0.000000 14 H 2.897817 1.070000 1.747303 0.000000 15 H 3.939991 2.736734 3.183939 3.412387 0.000000 16 H 3.143394 3.254180 3.873784 4.053605 2.309721 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 1.429737 0.680888 -0.365530 2 1 0 2.192483 1.173282 -0.931805 3 6 0 1.373227 -0.694076 -0.345337 4 1 0 2.097677 -1.285388 -0.865360 5 6 0 0.304795 -1.380573 0.525740 6 1 0 0.409186 -2.429415 0.341531 7 6 0 0.338868 1.404579 0.521337 8 1 0 0.585653 2.439940 0.411686 9 6 0 -1.600690 0.794008 -0.200161 10 1 0 -1.703837 1.128914 -1.211150 11 1 0 -2.447818 1.114073 0.369780 12 6 0 -1.546303 -0.764938 -0.190068 13 1 0 -2.410435 -1.161623 0.300664 14 1 0 -1.503493 -1.136374 -1.192616 15 1 0 0.514235 -1.195972 1.558676 16 1 0 0.468542 1.113242 1.542713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3644218 3.2217756 2.1802686 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 138.3370115576 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 Simple Huckel Guess. 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) = 0.211821892954 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0100 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.91D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.78D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=4.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.19D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.85D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=3.03D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.73D-09 Max=2.97D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.29460 -1.14566 -1.04995 -0.91253 -0.82168 Alpha occ. eigenvalues -- -0.69102 -0.59457 -0.56147 -0.51050 -0.48763 Alpha occ. eigenvalues -- -0.47684 -0.45950 -0.45117 -0.43007 -0.41842 Alpha occ. eigenvalues -- -0.35031 -0.33971 Alpha virt. eigenvalues -- 0.02720 0.03646 0.08414 0.15030 0.15778 Alpha virt. eigenvalues -- 0.16478 0.16642 0.16934 0.18116 0.18706 Alpha virt. eigenvalues -- 0.18843 0.18941 0.18993 0.19373 0.19900 Alpha virt. eigenvalues -- 0.21175 0.21911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.188780 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.868271 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.186109 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878243 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124043 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.930102 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.115069 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.925517 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.146068 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.918470 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.914985 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155702 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.912628 0.000000 0.000000 0.000000 14 H 0.000000 0.923668 0.000000 0.000000 15 H 0.000000 0.000000 0.904430 0.000000 16 H 0.000000 0.000000 0.000000 0.907916 Mulliken charges: 1 1 C -0.188780 2 H 0.131729 3 C -0.186109 4 H 0.121757 5 C -0.124043 6 H 0.069898 7 C -0.115069 8 H 0.074483 9 C -0.146068 10 H 0.081530 11 H 0.085015 12 C -0.155702 13 H 0.087372 14 H 0.076332 15 H 0.095570 16 H 0.092084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057051 3 C -0.064352 5 C 0.041425 7 C 0.051498 9 C 0.020478 12 C 0.008002 APT charges: 1 1 C -0.188780 2 H 0.131729 3 C -0.186109 4 H 0.121757 5 C -0.124043 6 H 0.069898 7 C -0.115069 8 H 0.074483 9 C -0.146068 10 H 0.081530 11 H 0.085015 12 C -0.155702 13 H 0.087372 14 H 0.076332 15 H 0.095570 16 H 0.092084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057051 3 C -0.064352 5 C 0.041425 7 C 0.051498 9 C 0.020478 12 C 0.008002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1768 Y= -0.0879 Z= 0.0141 Tot= 0.1979 N-N= 1.383370115576D+02 E-N=-2.330982775690D+02 KE=-2.116084773407D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.104 0.985 48.451 3.996 0.127 25.886 Calling FoFJK, ICntrl= 100147 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 -0.032256418 0.094866195 -0.012731174 2 1 -0.008214630 -0.016446254 0.002745194 3 6 -0.076076038 0.015064756 -0.018337301 4 1 0.016767122 0.002483254 0.006775892 5 6 -0.014021246 -0.056307194 0.070706354 6 1 0.010612019 0.027157059 0.015306262 7 6 0.068258010 -0.001911448 0.075787315 8 1 -0.031433823 -0.011248379 0.012478766 9 6 0.092384406 0.008147636 -0.051750881 10 1 0.002648344 -0.027068836 0.011740129 11 1 -0.021629497 -0.002389122 -0.023897393 12 6 0.001330293 -0.082989795 -0.056250565 13 1 0.001674432 0.022744671 -0.020674632 14 1 0.022014197 -0.004915318 0.015006655 15 1 -0.027307403 0.006006061 -0.016090801 16 1 -0.004749766 0.026806715 -0.010813821 ------------------------------------------------------------------- Cartesian Forces: Max 0.094866195 RMS 0.036854024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094311167 RMS 0.021698107 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02591 -0.00638 -0.00004 0.00630 0.00777 Eigenvalues --- 0.01489 0.01588 0.02014 0.02795 0.03171 Eigenvalues --- 0.03411 0.03636 0.03692 0.04168 0.04183 Eigenvalues --- 0.04660 0.04921 0.05285 0.05491 0.05861 Eigenvalues --- 0.06655 0.07163 0.07678 0.09769 0.10512 Eigenvalues --- 0.10948 0.13272 0.14408 0.23977 0.28168 Eigenvalues --- 0.29847 0.38633 0.38717 0.38802 0.38868 Eigenvalues --- 0.40166 0.40986 0.42301 0.42601 0.43174 Eigenvalues --- 0.43433 0.65558 Eigenvectors required to have negative eigenvalues: R7 R10 R14 D43 D7 1 -0.66134 -0.64770 0.10798 -0.10062 0.09664 D39 A27 D10 D16 R3 1 0.09166 0.08924 0.08540 -0.08481 0.08185 RFO step: Lambda0=7.895281765D-02 Lambda=-1.22157148D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.03156232 RMS(Int)= 0.00224204 Iteration 2 RMS(Cart)= 0.00301407 RMS(Int)= 0.00060123 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00060123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01363 0.00000 0.01033 0.01033 2.03234 R2 2.60078 -0.04242 0.00000 -0.00419 -0.00380 2.59698 R3 2.98807 -0.07812 0.00000 -0.08110 -0.08105 2.90702 R4 2.02201 0.01697 0.00000 0.01137 0.01137 2.03337 R5 2.91018 -0.05882 0.00000 -0.06641 -0.06610 2.84408 R6 2.02201 0.02679 0.00000 0.00923 0.00923 2.03124 R7 3.92679 -0.09184 0.00000 0.22021 0.22007 4.14686 R8 2.02201 0.02259 0.00000 0.00812 0.00812 2.03013 R9 2.02201 0.02473 0.00000 0.01291 0.01291 2.03491 R10 4.07727 -0.09431 0.00000 -0.01772 -0.01780 4.05947 R11 2.02201 0.02121 0.00000 0.01052 0.01052 2.03253 R12 2.02201 0.02304 0.00000 0.01178 0.01178 2.03379 R13 2.02201 0.02191 0.00000 0.01158 0.01158 2.03358 R14 2.94784 -0.05382 0.00000 -0.07320 -0.07359 2.87424 R15 2.02201 0.02146 0.00000 0.00852 0.00852 2.03053 R16 2.02201 0.02453 0.00000 0.00808 0.00808 2.03008 A1 2.09068 0.00670 0.00000 -0.00368 -0.00383 2.08685 A2 2.18707 -0.01820 0.00000 -0.01831 -0.01845 2.16862 A3 2.00500 0.01152 0.00000 0.02222 0.02247 2.02747 A4 2.11434 0.00421 0.00000 -0.00490 -0.00518 2.10916 A5 2.07389 0.00229 0.00000 0.00524 0.00570 2.07959 A6 2.09241 -0.00633 0.00000 0.00054 0.00027 2.09269 A7 1.84616 0.01515 0.00000 0.04231 0.04111 1.88727 A8 1.86620 -0.01298 0.00000 -0.04631 -0.04631 1.81989 A9 1.91063 0.01240 0.00000 0.04071 0.03896 1.94960 A10 1.89443 -0.00851 0.00000 -0.02521 -0.02473 1.86970 A11 1.89253 0.00751 0.00000 0.03041 0.02852 1.92105 A12 2.04406 -0.01108 0.00000 -0.03487 -0.03441 2.00965 A13 1.79904 0.01997 0.00000 0.02981 0.02970 1.82874 A14 1.87874 -0.01330 0.00000 -0.00690 -0.00653 1.87221 A15 1.90410 0.00965 0.00000 0.02785 0.02740 1.93149 A16 2.03408 -0.01405 0.00000 -0.03363 -0.03396 2.00012 A17 1.91063 0.00865 0.00000 0.01622 0.01492 1.92556 A18 1.92954 -0.00803 0.00000 -0.02569 -0.02574 1.90380 A19 1.89024 -0.00941 0.00000 -0.03098 -0.03108 1.85916 A20 2.03637 -0.01563 0.00000 -0.03533 -0.03562 2.00075 A21 1.82276 0.00641 0.00000 0.01627 0.01591 1.83866 A22 1.91063 0.00758 0.00000 0.01491 0.01354 1.92417 A23 1.89893 0.00455 0.00000 0.02038 0.02046 1.91938 A24 1.89979 0.00755 0.00000 0.01836 0.01890 1.91869 A25 1.90643 0.00401 0.00000 -0.01206 -0.01236 1.89407 A26 2.03936 -0.01557 0.00000 -0.03123 -0.03072 2.00864 A27 1.75613 -0.00472 0.00000 -0.05341 -0.05322 1.70291 A28 1.92337 0.00800 0.00000 0.03334 0.03285 1.95621 A29 1.92011 0.00278 0.00000 0.03331 0.03231 1.95241 A30 1.91063 0.00513 0.00000 0.02745 0.02499 1.93563 D1 0.03057 0.00033 0.00000 -0.01512 -0.01511 0.01545 D2 3.09551 0.00253 0.00000 -0.00184 -0.00200 3.09352 D3 -3.08108 -0.00024 0.00000 -0.02261 -0.02249 -3.10357 D4 -0.01613 0.00196 0.00000 -0.00934 -0.00938 -0.02551 D5 -0.01993 0.01131 0.00000 -0.01471 -0.01436 -0.03429 D6 2.13961 -0.00078 0.00000 -0.04105 -0.04115 2.09846 D7 -2.04918 -0.01271 0.00000 -0.06013 -0.06053 -2.10970 D8 3.08981 0.01245 0.00000 -0.00639 -0.00626 3.08355 D9 -1.03383 0.00036 0.00000 -0.03274 -0.03304 -1.06688 D10 1.06056 -0.01158 0.00000 -0.05181 -0.05242 1.00814 D11 3.08357 -0.01074 0.00000 -0.04508 -0.04607 3.03750 D12 1.06672 -0.00223 0.00000 -0.01505 -0.01485 1.05186 D13 -1.16383 0.01230 0.00000 0.03331 0.03457 -1.12926 D14 -0.13369 -0.00810 0.00000 -0.03223 -0.03333 -0.16702 D15 -2.15054 0.00041 0.00000 -0.00220 -0.00211 -2.15265 D16 1.90210 0.01494 0.00000 0.04617 0.04731 1.94941 D17 -0.95622 0.00347 0.00000 0.01480 0.01460 -0.94162 D18 3.12948 0.00136 0.00000 0.00441 0.00449 3.13397 D19 1.06372 0.00585 0.00000 0.02218 0.02188 1.08560 D20 -2.94055 -0.00351 0.00000 0.00101 0.00083 -2.93972 D21 1.14516 -0.00563 0.00000 -0.00938 -0.00929 1.13587 D22 -0.92061 -0.00113 0.00000 0.00840 0.00811 -0.91250 D23 1.19369 0.00161 0.00000 0.00674 0.00703 1.20072 D24 -1.00379 -0.00051 0.00000 -0.00365 -0.00308 -1.00688 D25 -3.06956 0.00399 0.00000 0.01412 0.01431 -3.05525 D26 -1.09381 -0.00782 0.00000 -0.00698 -0.00679 -1.10060 D27 3.02528 0.00136 0.00000 0.02478 0.02420 3.04948 D28 0.92776 -0.00366 0.00000 0.01051 0.01018 0.93794 D29 0.91517 -0.00017 0.00000 0.00611 0.00631 0.92148 D30 -1.24892 0.00901 0.00000 0.03787 0.03730 -1.21162 D31 2.93675 0.00399 0.00000 0.02360 0.02327 2.96002 D32 3.11116 -0.00685 0.00000 -0.02184 -0.02137 3.08980 D33 0.94707 0.00232 0.00000 0.00992 0.00963 0.95670 D34 -1.15045 -0.00269 0.00000 -0.00435 -0.00440 -1.15485 D35 0.01669 0.00122 0.00000 -0.00733 -0.00768 0.00902 D36 2.27938 -0.00999 0.00000 -0.03214 -0.03277 2.24661 D37 -1.89546 0.00334 0.00000 0.04498 0.04557 -1.84989 D38 2.03220 -0.00433 0.00000 -0.02563 -0.02607 2.00613 D39 -1.98830 -0.01554 0.00000 -0.05043 -0.05116 -2.03946 D40 0.12005 -0.00222 0.00000 0.02669 0.02719 0.14723 D41 -2.17005 0.01184 0.00000 0.01487 0.01470 -2.15534 D42 0.09264 0.00063 0.00000 -0.00993 -0.01039 0.08225 D43 2.20099 0.01395 0.00000 0.06719 0.06796 2.26894 Item Value Threshold Converged? Maximum Force 0.094311 0.000450 NO RMS Force 0.021698 0.000300 NO Maximum Displacement 0.101794 0.001800 NO RMS Displacement 0.032934 0.001200 NO Predicted change in Energy=-1.059520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249101 -1.590491 6.054878 2 1 0 1.535145 -2.607829 6.254444 3 6 0 2.194310 -0.595042 6.120157 4 1 0 3.219614 -0.822311 6.354485 5 6 0 1.797822 0.815987 5.778264 6 1 0 2.633703 1.458451 5.987830 7 6 0 -0.171757 -1.151988 5.660759 8 1 0 -0.736930 -2.067060 5.607995 9 6 0 -0.849758 0.232781 7.156555 10 1 0 -0.890347 -0.313174 8.083144 11 1 0 -1.803626 0.685702 6.949083 12 6 0 0.227531 1.303873 7.231414 13 1 0 -0.180722 2.294107 7.145759 14 1 0 0.823427 1.210530 8.120381 15 1 0 1.510614 0.909223 4.747276 16 1 0 -0.165750 -0.660864 4.703887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075465 0.000000 3 C 1.374264 2.122226 0.000000 4 H 2.136068 2.456729 1.076015 0.000000 5 C 2.483696 3.466737 1.505023 2.244447 0.000000 6 H 3.349278 4.220491 2.104141 2.383191 1.074884 7 C 1.538328 2.320658 2.473765 3.477261 2.786750 8 H 2.090728 2.423356 3.319837 4.214367 3.842645 9 C 2.990522 3.817150 3.320506 4.279757 3.041298 10 H 3.212886 3.806915 3.667134 4.487678 3.716683 11 H 3.911496 4.741020 4.279125 5.278313 3.789224 12 C 3.287124 4.238601 2.951099 3.773886 2.194423 13 H 4.280714 5.269499 3.878120 4.679793 2.823034 14 H 3.506169 4.309076 3.023294 3.604517 2.567220 15 H 2.833157 3.826462 2.148268 2.915821 1.074299 16 H 2.165915 3.014622 2.753187 3.769778 2.681603 6 7 8 9 10 6 H 0.000000 7 C 3.846034 0.000000 8 H 4.892307 1.076829 0.000000 9 C 3.873330 2.148179 2.774894 0.000000 10 H 4.466310 2.662316 3.037436 1.076235 0.000000 11 H 4.605544 2.774865 3.242538 1.076126 1.765766 12 C 2.712943 2.942387 3.863789 1.520984 2.142414 13 H 3.155964 3.752449 4.657667 2.167208 2.860100 14 H 2.808262 3.552692 4.414679 2.164371 2.293487 15 H 1.761237 2.813079 3.827603 3.439993 4.287992 16 H 3.738576 1.075566 1.766648 2.698527 3.473515 11 12 13 14 15 11 H 0.000000 12 C 2.141832 0.000000 13 H 2.293352 1.074510 0.000000 14 H 2.923831 1.074274 1.769842 0.000000 15 H 3.985235 2.823648 3.245187 3.455553 0.000000 16 H 3.088168 3.225408 3.833382 4.019082 2.297227 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 1.341714 0.766099 -0.364280 2 1 0 2.041705 1.327839 -0.956805 3 6 0 1.407331 -0.606579 -0.357272 4 1 0 2.158914 -1.125897 -0.925815 5 6 0 0.464096 -1.381157 0.523314 6 1 0 0.594434 -2.427444 0.314337 7 6 0 0.258611 1.398005 0.526807 8 1 0 0.408555 2.459958 0.430200 9 6 0 -1.642555 0.695004 -0.184551 10 1 0 -1.748947 1.064589 -1.189722 11 1 0 -2.484668 0.996040 0.414006 12 6 0 -1.531580 -0.821869 -0.197774 13 1 0 -2.349922 -1.291276 0.316565 14 1 0 -1.434554 -1.207238 -1.195843 15 1 0 0.643856 -1.188062 1.564716 16 1 0 0.384926 1.094483 1.550898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778749 3.2210215 2.1887985 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 138.4747505007 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 -0.005861 -0.005421 -0.031396 Ang= -3.71 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) = 0.201256592492 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0095 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 -0.026423075 0.076816673 -0.012469505 2 1 -0.007421573 -0.013373243 0.003832681 3 6 -0.060558666 0.014035294 -0.017480715 4 1 0.013383588 0.001938813 0.007162636 5 6 -0.012316126 -0.046003810 0.062479366 6 1 0.006725752 0.023371386 0.013014889 7 6 0.054528276 -0.002576604 0.066587719 8 1 -0.027731749 -0.006992934 0.010851248 9 6 0.077798248 0.006348444 -0.044919200 10 1 0.002421080 -0.024131575 0.007564792 11 1 -0.017440902 -0.004586448 -0.021681270 12 6 0.004542373 -0.069903002 -0.047462298 13 1 0.003292341 0.018580042 -0.019357555 14 1 0.019915043 -0.003631075 0.010489837 15 1 -0.025258317 0.006125224 -0.011463369 16 1 -0.005456293 0.023982815 -0.007149256 ------------------------------------------------------------------- Cartesian Forces: Max 0.077798248 RMS 0.030995281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086434603 RMS 0.018785269 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03023 -0.00436 -0.00003 0.00627 0.00777 Eigenvalues --- 0.01484 0.01588 0.02014 0.02793 0.03171 Eigenvalues --- 0.03414 0.03632 0.03697 0.04166 0.04179 Eigenvalues --- 0.04646 0.04922 0.05290 0.05491 0.05858 Eigenvalues --- 0.06602 0.07161 0.07674 0.09769 0.10506 Eigenvalues --- 0.10935 0.13276 0.14409 0.24088 0.28220 Eigenvalues --- 0.29886 0.38633 0.38717 0.38802 0.38868 Eigenvalues --- 0.40165 0.40986 0.42300 0.42593 0.43164 Eigenvalues --- 0.43424 0.65594 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D7 R14 1 -0.67017 -0.62568 -0.11155 0.10722 0.10531 D39 D16 A27 D10 D13 1 0.10075 -0.09658 0.09519 0.09430 -0.08861 RFO step: Lambda0=6.892910670D-02 Lambda=-1.03274733D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.03433144 RMS(Int)= 0.00249000 Iteration 2 RMS(Cart)= 0.00336388 RMS(Int)= 0.00069997 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00069997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03234 0.01139 0.00000 0.00945 0.00945 2.04178 R2 2.59698 -0.03163 0.00000 0.00005 0.00048 2.59746 R3 2.90702 -0.06349 0.00000 -0.06789 -0.06781 2.83921 R4 2.03337 0.01390 0.00000 0.01051 0.01051 2.04389 R5 2.84408 -0.04709 0.00000 -0.06033 -0.05999 2.78409 R6 2.03124 0.02174 0.00000 0.00785 0.00785 2.03909 R7 4.14686 -0.08348 0.00000 0.22218 0.22203 4.36889 R8 2.03013 0.01829 0.00000 0.00665 0.00665 2.03678 R9 2.03491 0.01997 0.00000 0.01122 0.01122 2.04613 R10 4.05947 -0.08643 0.00000 -0.03711 -0.03721 4.02226 R11 2.03253 0.01728 0.00000 0.00921 0.00921 2.04173 R12 2.03379 0.01866 0.00000 0.01048 0.01048 2.04427 R13 2.03358 0.01771 0.00000 0.01032 0.01032 2.04391 R14 2.87424 -0.04327 0.00000 -0.06734 -0.06777 2.80647 R15 2.03053 0.01741 0.00000 0.00721 0.00721 2.03774 R16 2.03008 0.02004 0.00000 0.00677 0.00677 2.03686 A1 2.08685 0.00549 0.00000 -0.00366 -0.00383 2.08302 A2 2.16862 -0.01542 0.00000 -0.01674 -0.01690 2.15172 A3 2.02747 0.00995 0.00000 0.02062 0.02089 2.04836 A4 2.10916 0.00330 0.00000 -0.00651 -0.00682 2.10234 A5 2.07959 0.00206 0.00000 0.00692 0.00739 2.08699 A6 2.09269 -0.00520 0.00000 0.00049 0.00020 2.09289 A7 1.88727 0.01311 0.00000 0.04084 0.03938 1.92666 A8 1.81989 -0.01180 0.00000 -0.04937 -0.04927 1.77062 A9 1.94960 0.01068 0.00000 0.04097 0.03871 1.98831 A10 1.86970 -0.00692 0.00000 -0.02311 -0.02257 1.84714 A11 1.92105 0.00566 0.00000 0.02973 0.02756 1.94861 A12 2.00965 -0.01063 0.00000 -0.03989 -0.03930 1.97035 A13 1.82874 0.01807 0.00000 0.02977 0.02959 1.85833 A14 1.87221 -0.01152 0.00000 -0.00637 -0.00593 1.86628 A15 1.93149 0.00867 0.00000 0.02799 0.02747 1.95896 A16 2.00012 -0.01287 0.00000 -0.03504 -0.03536 1.96477 A17 1.92556 0.00673 0.00000 0.01557 0.01413 1.93969 A18 1.90380 -0.00792 0.00000 -0.02787 -0.02792 1.87588 A19 1.85916 -0.00907 0.00000 -0.03283 -0.03290 1.82626 A20 2.00075 -0.01520 0.00000 -0.03998 -0.04023 1.96052 A21 1.83866 0.00653 0.00000 0.01697 0.01652 1.85519 A22 1.92417 0.00601 0.00000 0.01398 0.01232 1.93649 A23 1.91938 0.00443 0.00000 0.02221 0.02227 1.94165 A24 1.91869 0.00735 0.00000 0.02028 0.02080 1.93949 A25 1.89407 0.00379 0.00000 -0.01249 -0.01281 1.88127 A26 2.00864 -0.01445 0.00000 -0.03387 -0.03322 1.97542 A27 1.70291 -0.00477 0.00000 -0.05774 -0.05743 1.64547 A28 1.95621 0.00730 0.00000 0.03386 0.03314 1.98935 A29 1.95241 0.00287 0.00000 0.03363 0.03231 1.98472 A30 1.93563 0.00371 0.00000 0.02619 0.02329 1.95892 D1 0.01545 0.00015 0.00000 -0.01650 -0.01646 -0.00101 D2 3.09352 0.00281 0.00000 -0.00015 -0.00028 3.09323 D3 -3.10357 -0.00093 0.00000 -0.02634 -0.02619 -3.12976 D4 -0.02551 0.00172 0.00000 -0.00999 -0.01001 -0.03552 D5 -0.03429 0.01022 0.00000 -0.01931 -0.01893 -0.05322 D6 2.09846 -0.00097 0.00000 -0.04743 -0.04751 2.05095 D7 -2.10970 -0.01259 0.00000 -0.06917 -0.06958 -2.17928 D8 3.08355 0.01168 0.00000 -0.00873 -0.00857 3.07498 D9 -1.06688 0.00050 0.00000 -0.03686 -0.03715 -1.10403 D10 1.00814 -0.01112 0.00000 -0.05860 -0.05922 0.94892 D11 3.03750 -0.01049 0.00000 -0.04892 -0.04996 2.98753 D12 1.05186 -0.00265 0.00000 -0.01676 -0.01657 1.03529 D13 -1.12926 0.01193 0.00000 0.04081 0.04217 -1.08709 D14 -0.16702 -0.00755 0.00000 -0.03299 -0.03413 -0.20115 D15 -2.15265 0.00029 0.00000 -0.00083 -0.00074 -2.15339 D16 1.94941 0.01487 0.00000 0.05674 0.05800 2.00741 D17 -0.94162 0.00312 0.00000 0.01531 0.01502 -0.92660 D18 3.13397 0.00120 0.00000 0.00608 0.00613 3.14010 D19 1.08560 0.00536 0.00000 0.02308 0.02266 1.10826 D20 -2.93972 -0.00340 0.00000 0.00141 0.00123 -2.93849 D21 1.13587 -0.00532 0.00000 -0.00782 -0.00766 1.12822 D22 -0.91250 -0.00116 0.00000 0.00918 0.00887 -0.90363 D23 1.20072 0.00163 0.00000 0.00717 0.00752 1.20824 D24 -1.00688 -0.00029 0.00000 -0.00206 -0.00137 -1.00824 D25 -3.05525 0.00388 0.00000 0.01494 0.01516 -3.04009 D26 -1.10060 -0.00744 0.00000 -0.00482 -0.00456 -1.10517 D27 3.04948 0.00124 0.00000 0.02689 0.02624 3.07572 D28 0.93794 -0.00347 0.00000 0.01345 0.01312 0.95106 D29 0.92148 0.00002 0.00000 0.00794 0.00819 0.92967 D30 -1.21162 0.00871 0.00000 0.03965 0.03899 -1.17263 D31 2.96002 0.00400 0.00000 0.02622 0.02587 2.98590 D32 3.08980 -0.00674 0.00000 -0.01909 -0.01852 3.07128 D33 0.95670 0.00195 0.00000 0.01263 0.01229 0.96899 D34 -1.15485 -0.00276 0.00000 -0.00081 -0.00083 -1.15568 D35 0.00902 0.00082 0.00000 -0.01027 -0.01065 -0.00163 D36 2.24661 -0.00974 0.00000 -0.03920 -0.03990 2.20671 D37 -1.84989 0.00312 0.00000 0.04828 0.04894 -1.80094 D38 2.00613 -0.00423 0.00000 -0.02916 -0.02966 1.97647 D39 -2.03946 -0.01479 0.00000 -0.05809 -0.05891 -2.09837 D40 0.14723 -0.00193 0.00000 0.02939 0.02993 0.17716 D41 -2.15534 0.01090 0.00000 0.01584 0.01569 -2.13965 D42 0.08225 0.00035 0.00000 -0.01309 -0.01356 0.06869 D43 2.26894 0.01320 0.00000 0.07440 0.07528 2.34423 Item Value Threshold Converged? Maximum Force 0.086435 0.000450 NO RMS Force 0.018785 0.000300 NO Maximum Displacement 0.108499 0.001800 NO RMS Displacement 0.035728 0.001200 NO Predicted change in Energy=-9.104329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228761 -1.557254 6.064092 2 1 0 1.493933 -2.578421 6.297130 3 6 0 2.197250 -0.582892 6.108216 4 1 0 3.215225 -0.833420 6.374251 5 6 0 1.855238 0.799898 5.732094 6 1 0 2.671690 1.465775 5.965202 7 6 0 -0.158479 -1.134731 5.671183 8 1 0 -0.753754 -2.038114 5.627294 9 6 0 -0.839709 0.220907 7.164045 10 1 0 -0.875073 -0.366946 8.071473 11 1 0 -1.812451 0.632892 6.931938 12 6 0 0.186628 1.290439 7.255269 13 1 0 -0.208629 2.287679 7.145431 14 1 0 0.832140 1.199753 8.113681 15 1 0 1.533910 0.907766 4.708958 16 1 0 -0.174303 -0.611438 4.726057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080465 0.000000 3 C 1.374518 2.124259 0.000000 4 H 2.136861 2.452309 1.081578 0.000000 5 C 2.461475 3.444248 1.473278 2.220283 0.000000 6 H 3.351198 4.225258 2.107743 2.397717 1.079040 7 C 1.502444 2.281779 2.458656 3.459331 2.793126 8 H 2.086237 2.406805 3.325265 4.214502 3.856440 9 C 2.941142 3.746153 3.314210 4.263551 3.106196 10 H 3.142058 3.694740 3.652421 4.452942 3.780054 11 H 3.846930 4.652708 4.270171 5.266746 3.862572 12 C 3.257959 4.194657 2.977868 3.802547 2.311915 13 H 4.244867 5.224678 3.886419 4.696675 2.910423 14 H 3.458209 4.244104 3.010521 3.583085 2.622703 15 H 2.829457 3.831108 2.149420 2.937984 1.077819 16 H 2.157195 3.019984 2.745076 3.775542 2.668897 6 7 8 9 10 6 H 0.000000 7 C 3.854729 0.000000 8 H 4.911730 1.082765 0.000000 9 C 3.913674 2.128489 2.733527 0.000000 10 H 4.513842 2.619999 2.963365 1.081779 0.000000 11 H 4.662166 2.729399 3.155505 1.081589 1.782385 12 C 2.805450 2.917169 3.822811 1.485122 2.130802 13 H 3.219426 3.726770 4.616751 2.161054 2.889417 14 H 2.840893 3.520929 4.379608 2.157551 2.317521 15 H 1.784395 2.821676 3.841219 3.483288 4.328348 16 H 3.734966 1.080439 1.784208 2.660704 3.426757 11 12 13 14 15 11 H 0.000000 12 C 2.129138 0.000000 13 H 2.314334 1.078324 0.000000 14 H 2.951561 1.077859 1.790054 0.000000 15 H 4.026827 2.906082 3.298031 3.488535 0.000000 16 H 3.016256 3.185015 3.776166 3.971062 2.286103 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 1.238349 0.858074 -0.361385 2 1 0 1.858785 1.490815 -0.979530 3 6 0 1.444950 -0.500815 -0.367461 4 1 0 2.219749 -0.934777 -0.984853 5 6 0 0.643337 -1.362184 0.519111 6 1 0 0.813512 -2.402188 0.287251 7 6 0 0.153990 1.387704 0.533599 8 1 0 0.189709 2.466924 0.453684 9 6 0 -1.683139 0.576558 -0.171713 10 1 0 -1.795742 0.981141 -1.168648 11 1 0 -2.521101 0.851770 0.454316 12 6 0 -1.502026 -0.897076 -0.206178 13 1 0 -2.259851 -1.444476 0.331257 14 1 0 -1.339329 -1.290824 -1.196265 15 1 0 0.784096 -1.160585 1.568510 16 1 0 0.277410 1.068637 1.558446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975134 3.2148834 2.1961162 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 138.6355455289 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999256 -0.005771 -0.004907 -0.037809 Ang= -4.42 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) = 0.191910865818 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0090 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 -0.022444302 0.059409520 -0.012541608 2 1 -0.006547010 -0.010455718 0.004974514 3 6 -0.046130767 0.014389602 -0.016539107 4 1 0.010219907 0.001692787 0.007980274 5 6 -0.008187512 -0.038241830 0.052576850 6 1 0.003974150 0.019741956 0.010472399 7 6 0.043379080 -0.005211146 0.055236309 8 1 -0.023971542 -0.003602687 0.009339863 9 6 0.062991996 0.007071945 -0.035996536 10 1 0.002549911 -0.021493848 0.003879858 11 1 -0.013535064 -0.006092686 -0.019639320 12 6 0.004669278 -0.057299801 -0.036942750 13 1 0.004591228 0.014857566 -0.018335329 14 1 0.018019217 -0.002611056 0.006482224 15 1 -0.023776976 0.006302474 -0.007178845 16 1 -0.005801593 0.021542923 -0.003768795 ------------------------------------------------------------------- Cartesian Forces: Max 0.062991996 RMS 0.025324629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075100800 RMS 0.015862271 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04692 -0.00013 -0.00003 0.00627 0.00775 Eigenvalues --- 0.01488 0.01588 0.02013 0.02789 0.03167 Eigenvalues --- 0.03410 0.03628 0.03693 0.04162 0.04176 Eigenvalues --- 0.04653 0.04916 0.05298 0.05509 0.05835 Eigenvalues --- 0.06562 0.07156 0.07679 0.09764 0.10482 Eigenvalues --- 0.10882 0.13213 0.14402 0.24121 0.28236 Eigenvalues --- 0.29856 0.38633 0.38716 0.38801 0.38868 Eigenvalues --- 0.40166 0.40986 0.42300 0.42584 0.43149 Eigenvalues --- 0.43410 0.65485 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D7 D16 1 -0.68972 -0.57711 -0.12660 0.11911 -0.11582 D39 D13 D10 R14 A27 1 0.11444 -0.10628 0.10435 0.10368 0.10355 RFO step: Lambda0=4.767394988D-02 Lambda=-8.73562973D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.04158836 RMS(Int)= 0.00180886 Iteration 2 RMS(Cart)= 0.00227009 RMS(Int)= 0.00079829 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00079829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04178 0.00935 0.00000 0.00874 0.00874 2.05052 R2 2.59746 -0.02095 0.00000 0.00685 0.00730 2.60477 R3 2.83921 -0.05064 0.00000 -0.05628 -0.05614 2.78306 R4 2.04389 0.01119 0.00000 0.01016 0.01016 2.05405 R5 2.78409 -0.03741 0.00000 -0.05794 -0.05763 2.72646 R6 2.03909 0.01745 0.00000 0.00796 0.00796 2.04705 R7 4.36889 -0.07228 0.00000 0.21285 0.21269 4.58158 R8 2.03678 0.01453 0.00000 0.00611 0.00611 2.04289 R9 2.04613 0.01581 0.00000 0.01049 0.01049 2.05662 R10 4.02226 -0.07510 0.00000 -0.08201 -0.08212 3.94014 R11 2.04173 0.01382 0.00000 0.00874 0.00874 2.05047 R12 2.04427 0.01485 0.00000 0.01005 0.01005 2.05432 R13 2.04391 0.01407 0.00000 0.00996 0.00996 2.05387 R14 2.80647 -0.03408 0.00000 -0.06039 -0.06084 2.74563 R15 2.03774 0.01393 0.00000 0.00669 0.00669 2.04442 R16 2.03686 0.01617 0.00000 0.00661 0.00661 2.04347 A1 2.08302 0.00439 0.00000 -0.00372 -0.00397 2.07905 A2 2.15172 -0.01259 0.00000 -0.01465 -0.01490 2.13682 A3 2.04836 0.00822 0.00000 0.01850 0.01895 2.06731 A4 2.10234 0.00238 0.00000 -0.00903 -0.00937 2.09297 A5 2.08699 0.00195 0.00000 0.00923 0.00981 2.09680 A6 2.09289 -0.00421 0.00000 0.00042 0.00008 2.09297 A7 1.92666 0.01092 0.00000 0.03824 0.03660 1.96326 A8 1.77062 -0.01055 0.00000 -0.05126 -0.05116 1.71947 A9 1.98831 0.00912 0.00000 0.04195 0.03907 2.02737 A10 1.84714 -0.00530 0.00000 -0.01748 -0.01684 1.83030 A11 1.94861 0.00401 0.00000 0.02700 0.02451 1.97313 A12 1.97035 -0.01034 0.00000 -0.04910 -0.04833 1.92202 A13 1.85833 0.01604 0.00000 0.02865 0.02829 1.88661 A14 1.86628 -0.00988 0.00000 -0.00616 -0.00563 1.86065 A15 1.95896 0.00775 0.00000 0.02767 0.02715 1.98611 A16 1.96477 -0.01159 0.00000 -0.03803 -0.03824 1.92653 A17 1.93969 0.00505 0.00000 0.01434 0.01286 1.95255 A18 1.87588 -0.00784 0.00000 -0.02673 -0.02686 1.84902 A19 1.82626 -0.00876 0.00000 -0.03294 -0.03295 1.79331 A20 1.96052 -0.01451 0.00000 -0.04417 -0.04427 1.91625 A21 1.85519 0.00621 0.00000 0.01865 0.01796 1.87315 A22 1.93649 0.00455 0.00000 0.01193 0.01009 1.94658 A23 1.94165 0.00443 0.00000 0.02345 0.02358 1.96523 A24 1.93949 0.00708 0.00000 0.02009 0.02056 1.96006 A25 1.88127 0.00366 0.00000 -0.01204 -0.01249 1.86878 A26 1.97542 -0.01336 0.00000 -0.03746 -0.03661 1.93881 A27 1.64547 -0.00498 0.00000 -0.06016 -0.05970 1.58578 A28 1.98935 0.00647 0.00000 0.03365 0.03269 2.02204 A29 1.98472 0.00295 0.00000 0.03241 0.03085 2.01557 A30 1.95892 0.00248 0.00000 0.02346 0.02017 1.97909 D1 -0.00101 0.00004 0.00000 -0.01930 -0.01920 -0.02021 D2 3.09323 0.00303 0.00000 -0.00418 -0.00419 3.08905 D3 -3.12976 -0.00156 0.00000 -0.03031 -0.03013 3.12330 D4 -0.03552 0.00142 0.00000 -0.01519 -0.01511 -0.05063 D5 -0.05322 0.00901 0.00000 -0.01961 -0.01919 -0.07241 D6 2.05095 -0.00123 0.00000 -0.05216 -0.05214 1.99882 D7 -2.17928 -0.01257 0.00000 -0.07304 -0.07339 -2.25268 D8 3.07498 0.01083 0.00000 -0.00803 -0.00778 3.06720 D9 -1.10403 0.00059 0.00000 -0.04057 -0.04073 -1.14476 D10 0.94892 -0.01075 0.00000 -0.06146 -0.06199 0.88693 D11 2.98753 -0.00973 0.00000 -0.05156 -0.05267 2.93486 D12 1.03529 -0.00269 0.00000 -0.02119 -0.02113 1.01416 D13 -1.08709 0.01194 0.00000 0.04974 0.05116 -1.03593 D14 -0.20115 -0.00659 0.00000 -0.03678 -0.03791 -0.23906 D15 -2.15339 0.00046 0.00000 -0.00641 -0.00637 -2.15976 D16 2.00741 0.01509 0.00000 0.06452 0.06592 2.07333 D17 -0.92660 0.00256 0.00000 0.02946 0.02891 -0.89769 D18 3.14010 0.00093 0.00000 0.02198 0.02188 -3.12121 D19 1.10826 0.00467 0.00000 0.03763 0.03693 1.14518 D20 -2.93849 -0.00323 0.00000 0.01466 0.01452 -2.92396 D21 1.12822 -0.00486 0.00000 0.00717 0.00749 1.13571 D22 -0.90363 -0.00113 0.00000 0.02282 0.02254 -0.88109 D23 1.20824 0.00163 0.00000 0.02266 0.02306 1.23130 D24 -1.00824 0.00000 0.00000 0.01518 0.01603 -0.99221 D25 -3.04009 0.00374 0.00000 0.03083 0.03108 -3.00901 D26 -1.10517 -0.00685 0.00000 0.00948 0.00983 -1.09534 D27 3.07572 0.00106 0.00000 0.03984 0.03915 3.11487 D28 0.95106 -0.00313 0.00000 0.02904 0.02881 0.97987 D29 0.92967 0.00017 0.00000 0.01960 0.01993 0.94960 D30 -1.17263 0.00808 0.00000 0.04996 0.04925 -1.12337 D31 2.98590 0.00389 0.00000 0.03916 0.03891 3.02480 D32 3.07128 -0.00636 0.00000 -0.00534 -0.00468 3.06660 D33 0.96899 0.00155 0.00000 0.02502 0.02464 0.99363 D34 -1.15568 -0.00264 0.00000 0.01422 0.01430 -1.14138 D35 -0.00163 0.00041 0.00000 -0.02795 -0.02833 -0.02996 D36 2.20671 -0.00954 0.00000 -0.06220 -0.06297 2.14374 D37 -1.80094 0.00306 0.00000 0.03504 0.03571 -1.76524 D38 1.97647 -0.00434 0.00000 -0.04511 -0.04559 1.93088 D39 -2.09837 -0.01430 0.00000 -0.07936 -0.08023 -2.17861 D40 0.17716 -0.00169 0.00000 0.01788 0.01844 0.19560 D41 -2.13965 0.00999 0.00000 0.00223 0.00215 -2.13750 D42 0.06869 0.00003 0.00000 -0.03202 -0.03249 0.03620 D43 2.34423 0.01264 0.00000 0.06522 0.06618 2.41041 Item Value Threshold Converged? Maximum Force 0.075101 0.000450 NO RMS Force 0.015862 0.000300 NO Maximum Displacement 0.140316 0.001800 NO RMS Displacement 0.042414 0.001200 NO Predicted change in Energy=-1.167466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205031 -1.522304 6.075210 2 1 0 1.447049 -2.546592 6.339174 3 6 0 2.201246 -0.569994 6.099700 4 1 0 3.208755 -0.846964 6.399175 5 6 0 1.918860 0.784425 5.690524 6 1 0 2.717220 1.469914 5.947739 7 6 0 -0.153443 -1.106658 5.686968 8 1 0 -0.781317 -1.994859 5.650785 9 6 0 -0.824317 0.196971 7.169477 10 1 0 -0.840453 -0.434100 8.054504 11 1 0 -1.818233 0.558640 6.919289 12 6 0 0.145459 1.274245 7.269498 13 1 0 -0.242313 2.273346 7.121663 14 1 0 0.838895 1.200764 8.095987 15 1 0 1.561274 0.911780 4.678306 16 1 0 -0.191338 -0.546722 4.758314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085088 0.000000 3 C 1.378382 2.129108 0.000000 4 H 2.139146 2.448661 1.086956 0.000000 5 C 2.445104 3.426226 1.442781 2.197145 0.000000 6 H 3.355046 4.230706 2.109631 2.411083 1.083251 7 C 1.472734 2.249524 2.450085 3.446600 2.805467 8 H 2.085432 2.396645 3.335783 4.218818 3.875172 9 C 2.876036 3.657273 3.299498 4.236607 3.171344 10 H 3.047261 3.554946 3.618240 4.393935 3.832364 11 H 3.766023 4.543245 4.254616 5.245651 3.940395 12 C 3.220203 4.142274 2.999317 3.826327 2.424466 13 H 4.194858 5.167014 3.885868 4.708312 2.989267 14 H 3.410674 4.183171 2.996121 3.562106 2.669441 15 H 2.828960 3.838212 2.150716 2.961210 1.081051 16 H 2.153096 3.030332 2.743049 3.787243 2.663439 6 7 8 9 10 6 H 0.000000 7 C 3.866191 0.000000 8 H 4.932808 1.088318 0.000000 9 C 3.956705 2.085031 2.666907 0.000000 10 H 4.552007 2.555297 2.866588 1.087099 0.000000 11 H 4.727015 2.657699 3.033918 1.086861 1.797303 12 C 2.898152 2.874447 3.763800 1.452924 2.122900 13 H 3.283662 3.672965 4.546601 2.156930 2.925445 14 H 2.866272 3.480273 4.337754 2.152277 2.344081 15 H 1.805321 2.834033 3.857720 3.522489 4.356421 16 H 3.733801 1.085063 1.800467 2.601432 3.361384 11 12 13 14 15 11 H 0.000000 12 C 2.119156 0.000000 13 H 2.337669 1.081862 0.000000 14 H 2.976117 1.081359 1.807969 0.000000 15 H 4.070355 2.974926 3.328180 3.505123 0.000000 16 H 2.922060 3.120160 3.679783 3.905784 2.281509 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 1.110587 0.957816 -0.352150 2 1 0 1.633990 1.663722 -0.988674 3 6 0 1.481432 -0.369533 -0.375730 4 1 0 2.275987 -0.698714 -1.040406 5 6 0 0.844786 -1.315353 0.508422 6 1 0 1.074812 -2.342268 0.251582 7 6 0 0.014417 1.364181 0.543520 8 1 0 -0.086034 2.446296 0.485437 9 6 0 -1.711588 0.435456 -0.167628 10 1 0 -1.826945 0.869360 -1.157681 11 1 0 -2.552833 0.680095 0.475587 12 6 0 -1.447824 -0.992662 -0.211190 13 1 0 -2.125582 -1.615169 0.357629 14 1 0 -1.214648 -1.393133 -1.188221 15 1 0 0.934366 -1.113442 1.566665 16 1 0 0.136019 1.023828 1.566621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4354219 3.2170326 2.2094953 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 138.9139253016 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 -0.006251 -0.003757 -0.046107 Ang= -5.35 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) = 0.179788873730 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0085 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 -0.020442091 0.043785931 -0.013090419 2 1 -0.005646891 -0.007521655 0.005955591 3 6 -0.033172715 0.014485274 -0.015447920 4 1 0.007069010 0.001723605 0.009102144 5 6 -0.001277338 -0.032255257 0.040003017 6 1 0.001984946 0.016055673 0.007641716 7 6 0.036253403 -0.010538352 0.041895949 8 1 -0.020093862 -0.000791788 0.007880549 9 6 0.047534791 0.010443365 -0.025224223 10 1 0.002964207 -0.018688957 0.000742749 11 1 -0.009948127 -0.007049496 -0.017498917 12 6 0.001496358 -0.044920365 -0.023678794 13 1 0.005589380 0.011180992 -0.017418990 14 1 0.016081785 -0.001662932 0.002739516 15 1 -0.022681569 0.006601697 -0.002984273 16 1 -0.005711286 0.019152263 -0.000617695 ------------------------------------------------------------------- Cartesian Forces: Max 0.047534791 RMS 0.019905527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059671432 RMS 0.012824336 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06758 -0.00006 0.00433 0.00664 0.00771 Eigenvalues --- 0.01525 0.01587 0.02011 0.02781 0.03159 Eigenvalues --- 0.03402 0.03626 0.03674 0.04150 0.04169 Eigenvalues --- 0.04678 0.04896 0.05264 0.05554 0.05788 Eigenvalues --- 0.06589 0.07149 0.07687 0.09752 0.10430 Eigenvalues --- 0.10794 0.13050 0.14386 0.24057 0.28223 Eigenvalues --- 0.29775 0.38633 0.38716 0.38801 0.38868 Eigenvalues --- 0.40166 0.40986 0.42300 0.42580 0.43134 Eigenvalues --- 0.43396 0.65334 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D16 D39 1 -0.70798 -0.52722 -0.13325 -0.13067 0.12708 D7 D13 D10 A27 R14 1 0.12378 -0.12323 0.10968 0.10780 0.10404 RFO step: Lambda0=2.362750790D-02 Lambda=-7.10913121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.04145885 RMS(Int)= 0.00219208 Iteration 2 RMS(Cart)= 0.00163033 RMS(Int)= 0.00157855 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00157855 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05052 0.00729 0.00000 0.01248 0.01248 2.06300 R2 2.60477 -0.01167 0.00000 0.01713 0.01777 2.62254 R3 2.78306 -0.04074 0.00000 -0.10326 -0.10293 2.68013 R4 2.05405 0.00862 0.00000 0.01295 0.01295 2.06700 R5 2.72646 -0.02897 0.00000 -0.07247 -0.07215 2.65431 R6 2.04705 0.01344 0.00000 0.01288 0.01288 2.05993 R7 4.58158 -0.05738 0.00000 0.09398 0.09385 4.67542 R8 2.04289 0.01107 0.00000 0.00959 0.00959 2.05248 R9 2.05662 0.01198 0.00000 0.01217 0.01217 2.06880 R10 3.94014 -0.05967 0.00000 0.01399 0.01372 3.95386 R11 2.05047 0.01061 0.00000 0.01113 0.01113 2.06160 R12 2.05432 0.01141 0.00000 0.01172 0.01172 2.06604 R13 2.05387 0.01078 0.00000 0.01170 0.01170 2.06557 R14 2.74563 -0.02630 0.00000 -0.08401 -0.08467 2.66096 R15 2.04442 0.01070 0.00000 0.01099 0.01099 2.05542 R16 2.04347 0.01252 0.00000 0.01221 0.01221 2.05568 A1 2.07905 0.00331 0.00000 -0.00807 -0.00820 2.07085 A2 2.13682 -0.00987 0.00000 -0.01588 -0.01601 2.12081 A3 2.06731 0.00656 0.00000 0.02400 0.02394 2.09125 A4 2.09297 0.00148 0.00000 -0.01304 -0.01314 2.07983 A5 2.09680 0.00183 0.00000 0.01281 0.01267 2.10947 A6 2.09297 -0.00322 0.00000 0.00100 0.00091 2.09387 A7 1.96326 0.00879 0.00000 0.04421 0.04210 2.00536 A8 1.71947 -0.00916 0.00000 -0.04599 -0.04524 1.67422 A9 2.02737 0.00757 0.00000 0.05052 0.04541 2.07278 A10 1.83030 -0.00377 0.00000 -0.01857 -0.01811 1.81219 A11 1.97313 0.00259 0.00000 0.02466 0.02008 1.99321 A12 1.92202 -0.01016 0.00000 -0.08123 -0.07992 1.84210 A13 1.88661 0.01378 0.00000 0.06238 0.06051 1.94712 A14 1.86065 -0.00798 0.00000 -0.02869 -0.02771 1.83294 A15 1.98611 0.00676 0.00000 0.05000 0.04703 2.03314 A16 1.92653 -0.01033 0.00000 -0.05318 -0.05295 1.87357 A17 1.95255 0.00363 0.00000 0.02347 0.01788 1.97043 A18 1.84902 -0.00771 0.00000 -0.06329 -0.06287 1.78615 A19 1.79331 -0.00829 0.00000 -0.06105 -0.06101 1.73230 A20 1.91625 -0.01340 0.00000 -0.07186 -0.07159 1.84466 A21 1.87315 0.00538 0.00000 0.01226 0.01184 1.88499 A22 1.94658 0.00317 0.00000 0.01993 0.01423 1.96082 A23 1.96523 0.00443 0.00000 0.04326 0.04237 2.00760 A24 1.96006 0.00671 0.00000 0.04325 0.04289 2.00294 A25 1.86878 0.00330 0.00000 0.00355 0.00317 1.87195 A26 1.93881 -0.01214 0.00000 -0.07090 -0.06995 1.86886 A27 1.58578 -0.00515 0.00000 -0.06213 -0.06159 1.52419 A28 2.02204 0.00562 0.00000 0.03941 0.03812 2.06016 A29 2.01557 0.00301 0.00000 0.03738 0.03547 2.05104 A30 1.97909 0.00137 0.00000 0.01706 0.01152 1.99061 D1 -0.02021 -0.00002 0.00000 -0.00824 -0.00803 -0.02824 D2 3.08905 0.00311 0.00000 0.01943 0.01924 3.10829 D3 3.12330 -0.00209 0.00000 -0.03511 -0.03472 3.08858 D4 -0.05063 0.00103 0.00000 -0.00744 -0.00745 -0.05807 D5 -0.07241 0.00763 0.00000 0.00395 0.00571 -0.06670 D6 1.99882 -0.00161 0.00000 -0.04143 -0.04138 1.95744 D7 -2.25268 -0.01243 0.00000 -0.10969 -0.11147 -2.36415 D8 3.06720 0.00979 0.00000 0.03178 0.03319 3.10039 D9 -1.14476 0.00055 0.00000 -0.01361 -0.01389 -1.15866 D10 0.88693 -0.01027 0.00000 -0.08187 -0.08399 0.80294 D11 2.93486 -0.00841 0.00000 -0.02817 -0.02941 2.90546 D12 1.01416 -0.00236 0.00000 0.00179 0.00199 1.01615 D13 -1.03593 0.01233 0.00000 0.10623 0.10839 -0.92755 D14 -0.23906 -0.00519 0.00000 -0.00076 -0.00217 -0.24124 D15 -2.15976 0.00086 0.00000 0.02920 0.02923 -2.13054 D16 2.07333 0.01555 0.00000 0.13364 0.13562 2.20895 D17 -0.89769 0.00194 0.00000 0.01055 0.01038 -0.88732 D18 -3.12121 0.00071 0.00000 0.00626 0.00659 -3.11461 D19 1.14518 0.00389 0.00000 0.02890 0.02737 1.17256 D20 -2.92396 -0.00302 0.00000 -0.01455 -0.01380 -2.93776 D21 1.13571 -0.00426 0.00000 -0.01884 -0.01758 1.11813 D22 -0.88109 -0.00108 0.00000 0.00380 0.00319 -0.87789 D23 1.23130 0.00163 0.00000 0.01102 0.01195 1.24325 D24 -0.99221 0.00040 0.00000 0.00673 0.00817 -0.98404 D25 -3.00901 0.00358 0.00000 0.02938 0.02895 -2.98006 D26 -1.09534 -0.00602 0.00000 -0.02234 -0.02116 -1.11651 D27 3.11487 0.00085 0.00000 0.02002 0.01883 3.13371 D28 0.97987 -0.00268 0.00000 0.00256 0.00222 0.98209 D29 0.94960 0.00038 0.00000 0.00751 0.00815 0.95775 D30 -1.12337 0.00726 0.00000 0.04988 0.04815 -1.07523 D31 3.02480 0.00372 0.00000 0.03241 0.03153 3.05634 D32 3.06660 -0.00571 0.00000 -0.03250 -0.03102 3.03558 D33 0.99363 0.00116 0.00000 0.00987 0.00898 1.00261 D34 -1.14138 -0.00237 0.00000 -0.00760 -0.00763 -1.14901 D35 -0.02996 0.00012 0.00000 -0.00707 -0.00709 -0.03705 D36 2.14374 -0.00926 0.00000 -0.06976 -0.07037 2.07338 D37 -1.76524 0.00324 0.00000 0.04941 0.05039 -1.71484 D38 1.93088 -0.00443 0.00000 -0.05104 -0.05201 1.87887 D39 -2.17861 -0.01381 0.00000 -0.11373 -0.11528 -2.29389 D40 0.19560 -0.00132 0.00000 0.00544 0.00548 0.20108 D41 -2.13750 0.00910 0.00000 0.04763 0.04823 -2.08927 D42 0.03620 -0.00028 0.00000 -0.01505 -0.01504 0.02116 D43 2.41041 0.01221 0.00000 0.10412 0.10572 2.51612 Item Value Threshold Converged? Maximum Force 0.059671 0.000450 NO RMS Force 0.012824 0.000300 NO Maximum Displacement 0.124204 0.001800 NO RMS Displacement 0.041371 0.001200 NO Predicted change in Energy=-2.145262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173999 -1.491162 6.076131 2 1 0 1.403370 -2.512056 6.387509 3 6 0 2.188431 -0.544422 6.099950 4 1 0 3.181502 -0.836023 6.453782 5 6 0 1.954994 0.772720 5.671528 6 1 0 2.732408 1.487646 5.941268 7 6 0 -0.134640 -1.112840 5.681399 8 1 0 -0.815562 -1.970017 5.671722 9 6 0 -0.796017 0.192442 7.176896 10 1 0 -0.805095 -0.499826 8.023056 11 1 0 -1.802373 0.497770 6.878931 12 6 0 0.133856 1.244989 7.278303 13 1 0 -0.214327 2.255855 7.078395 14 1 0 0.881251 1.181149 8.066133 15 1 0 1.524062 0.933625 4.687618 16 1 0 -0.213482 -0.497957 4.783690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091692 0.000000 3 C 1.387789 2.137894 0.000000 4 H 2.145203 2.444428 1.093808 0.000000 5 C 2.428749 3.406856 1.404600 2.168938 0.000000 6 H 3.364539 4.238288 2.109595 2.421527 1.090069 7 C 1.418266 2.195876 2.427951 3.416138 2.814606 8 H 2.085954 2.393704 3.352563 4.227775 3.898537 9 C 2.815523 3.574178 3.257256 4.171485 3.189188 10 H 2.947894 3.406083 3.558304 4.297511 3.842806 11 H 3.668668 4.424628 4.197558 5.176752 3.956163 12 C 3.164433 4.064550 2.968466 3.781347 2.474128 13 H 4.119724 5.082051 3.817350 4.634814 2.980759 14 H 3.344705 4.090250 2.924413 3.458296 2.655912 15 H 2.816045 3.844075 2.149580 2.999682 1.086128 16 H 2.140553 3.040237 2.739323 3.798606 2.665552 6 7 8 9 10 6 H 0.000000 7 C 3.879436 0.000000 8 H 4.961470 1.094761 0.000000 9 C 3.956529 2.092294 2.634798 0.000000 10 H 4.560463 2.511703 2.773147 1.093300 0.000000 11 H 4.735325 2.609498 2.919096 1.093051 1.816255 12 C 2.932409 2.860341 3.717359 1.408120 2.116759 13 H 3.250608 3.647747 4.494242 2.146099 2.972402 14 H 2.834744 3.461412 4.306069 2.140447 2.381449 15 H 1.827205 2.815478 3.856610 3.482618 4.313341 16 H 3.736425 1.090953 1.821555 2.558014 3.292948 11 12 13 14 15 11 H 0.000000 12 C 2.113484 0.000000 13 H 2.377507 1.087679 0.000000 14 H 3.013020 1.087819 1.825078 0.000000 15 H 4.007118 2.956564 3.238226 3.448019 0.000000 16 H 2.811776 3.062940 3.584572 3.846072 2.253379 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 1.012663 1.007711 -0.340490 2 1 0 1.459333 1.738529 -1.017381 3 6 0 1.473562 -0.300827 -0.375963 4 1 0 2.250488 -0.572984 -1.096194 5 6 0 0.959900 -1.269740 0.501681 6 1 0 1.210580 -2.299367 0.246186 7 6 0 -0.039196 1.361254 0.542729 8 1 0 -0.266485 2.430859 0.489951 9 6 0 -1.715121 0.331403 -0.170277 10 1 0 -1.816537 0.814624 -1.145734 11 1 0 -2.531882 0.590002 0.508536 12 6 0 -1.396990 -1.039585 -0.214845 13 1 0 -1.984626 -1.720939 0.396290 14 1 0 -1.092805 -1.454018 -1.173524 15 1 0 0.961557 -1.062489 1.567851 16 1 0 0.041463 0.994485 1.567011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4639988 3.2812002 2.2472503 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 139.5482825558 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 -0.001174 -0.002980 -0.027414 Ang= -3.16 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) = 0.157353275014 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0074 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 -0.014711718 0.017791509 -0.010527999 2 1 -0.003678190 -0.003967873 0.006928153 3 6 -0.012778049 0.017992841 -0.012527563 4 1 0.002615886 0.002059858 0.010306740 5 6 0.012162661 -0.024596149 0.020412058 6 1 -0.000169042 0.010856705 0.003922188 7 6 0.022944702 -0.020541327 0.012149151 8 1 -0.014618750 0.002392776 0.006430444 9 6 0.023093835 0.019274335 -0.001863549 10 1 0.003652547 -0.015497553 -0.003859756 11 1 -0.004825394 -0.007626515 -0.015155742 12 6 -0.006078851 -0.026485877 -0.004827611 13 1 0.007125056 0.006110509 -0.016450190 14 1 0.012878099 -0.001223388 -0.001958275 15 1 -0.021323807 0.006868425 0.003055037 16 1 -0.006288984 0.016591723 0.003966912 ------------------------------------------------------------------- Cartesian Forces: Max 0.026485877 RMS 0.012717504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033339944 RMS 0.008219229 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10293 -0.00053 0.00218 0.00696 0.00810 Eigenvalues --- 0.01585 0.01701 0.02008 0.02769 0.03138 Eigenvalues --- 0.03378 0.03617 0.03673 0.04096 0.04162 Eigenvalues --- 0.04679 0.04874 0.05172 0.05551 0.05728 Eigenvalues --- 0.06829 0.07189 0.07835 0.09739 0.10292 Eigenvalues --- 0.10671 0.13067 0.14431 0.24317 0.28266 Eigenvalues --- 0.29668 0.38633 0.38716 0.38800 0.38867 Eigenvalues --- 0.40175 0.40986 0.42298 0.42550 0.43123 Eigenvalues --- 0.43378 0.65166 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D39 D13 1 -0.61841 -0.56737 -0.17076 0.16316 -0.15841 D43 D7 D10 A27 R14 1 -0.15733 0.15037 0.13022 0.11207 0.10883 RFO step: Lambda0=9.560031328D-04 Lambda=-4.63275777D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.05163281 RMS(Int)= 0.00330359 Iteration 2 RMS(Cart)= 0.00471245 RMS(Int)= 0.00074491 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00074491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06300 0.00491 0.00000 0.00546 0.00546 2.06846 R2 2.62254 0.00506 0.00000 0.01370 0.01415 2.63669 R3 2.68013 -0.01924 0.00000 -0.04152 -0.04143 2.63870 R4 2.06700 0.00516 0.00000 0.00476 0.00476 2.07176 R5 2.65431 -0.01859 0.00000 -0.02583 -0.02545 2.62886 R6 2.05993 0.00797 0.00000 0.00769 0.00769 2.06762 R7 4.67542 -0.03334 0.00000 -0.22871 -0.22893 4.44649 R8 2.05248 0.00671 0.00000 0.00699 0.00699 2.05948 R9 2.06880 0.00716 0.00000 0.00213 0.00213 2.07093 R10 3.95386 -0.02942 0.00000 0.08522 0.08516 4.03903 R11 2.06160 0.00654 0.00000 0.00351 0.00351 2.06511 R12 2.06604 0.00680 0.00000 0.00284 0.00284 2.06888 R13 2.06557 0.00644 0.00000 0.00312 0.00312 2.06869 R14 2.66096 -0.01505 0.00000 -0.03008 -0.03053 2.63043 R15 2.05542 0.00642 0.00000 0.00668 0.00668 2.06210 R16 2.05568 0.00750 0.00000 0.00922 0.00922 2.06490 A1 2.07085 0.00180 0.00000 -0.00213 -0.00228 2.06857 A2 2.12081 -0.00529 0.00000 -0.00174 -0.00192 2.11889 A3 2.09125 0.00344 0.00000 0.00313 0.00298 2.09423 A4 2.07983 0.00017 0.00000 -0.00453 -0.00473 2.07510 A5 2.10947 0.00192 0.00000 0.00407 0.00426 2.11373 A6 2.09387 -0.00207 0.00000 0.00056 0.00035 2.09423 A7 2.00536 0.00588 0.00000 0.01656 0.01645 2.02181 A8 1.67422 -0.00590 0.00000 0.02405 0.02431 1.69853 A9 2.07278 0.00582 0.00000 0.01605 0.01602 2.08881 A10 1.81219 -0.00266 0.00000 -0.01023 -0.01079 1.80140 A11 1.99321 0.00134 0.00000 0.00120 -0.00015 1.99306 A12 1.84210 -0.01052 0.00000 -0.06215 -0.06229 1.77981 A13 1.94712 0.01082 0.00000 0.04610 0.04489 1.99202 A14 1.83294 -0.00711 0.00000 -0.04639 -0.04602 1.78692 A15 2.03314 0.00600 0.00000 0.03173 0.02814 2.06128 A16 1.87357 -0.00744 0.00000 -0.01186 -0.01124 1.86234 A17 1.97043 0.00167 0.00000 0.01691 0.01442 1.98485 A18 1.78615 -0.00830 0.00000 -0.05772 -0.05715 1.72901 A19 1.73230 -0.00766 0.00000 -0.04447 -0.04389 1.68840 A20 1.84466 -0.01181 0.00000 -0.04815 -0.04773 1.79692 A21 1.88499 0.00374 0.00000 -0.00514 -0.00541 1.87958 A22 1.96082 0.00150 0.00000 0.01294 0.00997 1.97079 A23 2.00760 0.00437 0.00000 0.03179 0.03063 2.03823 A24 2.00294 0.00608 0.00000 0.03100 0.03028 2.03323 A25 1.87195 0.00421 0.00000 0.02879 0.02779 1.89974 A26 1.86886 -0.01108 0.00000 -0.06151 -0.06094 1.80792 A27 1.52419 -0.00619 0.00000 -0.00382 -0.00385 1.52033 A28 2.06016 0.00417 0.00000 0.01385 0.01430 2.07447 A29 2.05104 0.00308 0.00000 0.00965 0.00939 2.06044 A30 1.99061 0.00045 0.00000 -0.00173 -0.00254 1.98807 D1 -0.02824 0.00036 0.00000 0.01440 0.01431 -0.01393 D2 3.10829 0.00358 0.00000 0.03684 0.03655 -3.13835 D3 3.08858 -0.00235 0.00000 -0.01877 -0.01871 3.06986 D4 -0.05807 0.00087 0.00000 0.00367 0.00352 -0.05455 D5 -0.06670 0.00647 0.00000 0.02551 0.02649 -0.04021 D6 1.95744 -0.00107 0.00000 0.00766 0.00750 1.96494 D7 -2.36415 -0.01286 0.00000 -0.07730 -0.07850 -2.44265 D8 3.10039 0.00915 0.00000 0.05966 0.06050 -3.12230 D9 -1.15866 0.00161 0.00000 0.04181 0.04151 -1.11715 D10 0.80294 -0.01018 0.00000 -0.04315 -0.04449 0.75845 D11 2.90546 -0.00607 0.00000 0.02678 0.02689 2.93235 D12 1.01615 -0.00151 0.00000 0.02145 0.02152 1.03767 D13 -0.92755 0.01279 0.00000 0.07480 0.07503 -0.85252 D14 -0.24124 -0.00282 0.00000 0.04939 0.04935 -0.19189 D15 -2.13054 0.00174 0.00000 0.04406 0.04398 -2.08656 D16 2.20895 0.01605 0.00000 0.09741 0.09749 2.30643 D17 -0.88732 0.00084 0.00000 0.03677 0.03691 -0.85041 D18 -3.11461 0.00007 0.00000 0.04049 0.04092 -3.07369 D19 1.17256 0.00253 0.00000 0.04892 0.04888 1.22144 D20 -2.93776 -0.00278 0.00000 0.01377 0.01412 -2.92364 D21 1.11813 -0.00354 0.00000 0.01750 0.01814 1.13626 D22 -0.87789 -0.00108 0.00000 0.02593 0.02610 -0.85180 D23 1.24325 0.00168 0.00000 0.04510 0.04469 1.28794 D24 -0.98404 0.00091 0.00000 0.04883 0.04870 -0.93534 D25 -2.98006 0.00337 0.00000 0.05726 0.05667 -2.92340 D26 -1.11651 -0.00486 0.00000 0.00959 0.01039 -1.10612 D27 3.13371 0.00033 0.00000 0.02858 0.02858 -3.12090 D28 0.98209 -0.00217 0.00000 0.02222 0.02237 1.00446 D29 0.95775 0.00046 0.00000 0.03360 0.03393 0.99168 D30 -1.07523 0.00565 0.00000 0.05259 0.05212 -1.02311 D31 3.05634 0.00315 0.00000 0.04623 0.04591 3.10225 D32 3.03558 -0.00478 0.00000 0.02005 0.01986 3.05544 D33 1.00261 0.00042 0.00000 0.03904 0.03804 1.04066 D34 -1.14901 -0.00208 0.00000 0.03268 0.03184 -1.11717 D35 -0.03705 -0.00058 0.00000 -0.03904 -0.03921 -0.07626 D36 2.07338 -0.00900 0.00000 -0.08770 -0.08782 1.98555 D37 -1.71484 0.00328 0.00000 -0.05411 -0.05403 -1.76888 D38 1.87887 -0.00537 0.00000 -0.08000 -0.08072 1.79815 D39 -2.29389 -0.01378 0.00000 -0.12866 -0.12934 -2.42322 D40 0.20108 -0.00151 0.00000 -0.09507 -0.09554 0.10553 D41 -2.08927 0.00799 0.00000 0.00622 0.00661 -2.08266 D42 0.02116 -0.00042 0.00000 -0.04243 -0.04201 -0.02085 D43 2.51612 0.01185 0.00000 -0.00885 -0.00822 2.50791 Item Value Threshold Converged? Maximum Force 0.033340 0.000450 NO RMS Force 0.008219 0.000300 NO Maximum Displacement 0.219679 0.001800 NO RMS Displacement 0.055206 0.001200 NO Predicted change in Energy=-1.838848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154146 -1.502635 6.056979 2 1 0 1.387544 -2.520728 6.384280 3 6 0 2.157084 -0.534943 6.123881 4 1 0 3.141844 -0.818683 6.513338 5 6 0 1.918305 0.776379 5.725552 6 1 0 2.686660 1.505501 5.999688 7 6 0 -0.132216 -1.147383 5.646079 8 1 0 -0.848054 -1.977170 5.646986 9 6 0 -0.750187 0.198758 7.186963 10 1 0 -0.725656 -0.525435 8.007658 11 1 0 -1.767776 0.466744 6.885188 12 6 0 0.175928 1.236651 7.238430 13 1 0 -0.144418 2.242531 6.962146 14 1 0 0.930328 1.213535 8.028580 15 1 0 1.441005 0.970215 4.765166 16 1 0 -0.232159 -0.481444 4.785400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094583 0.000000 3 C 1.395274 2.145540 0.000000 4 H 2.151046 2.447689 1.096329 0.000000 5 C 2.426456 3.403901 1.391131 2.159138 0.000000 6 H 3.376502 4.248074 2.111702 2.423398 1.094138 7 C 1.396341 2.177312 2.417493 3.402889 2.812794 8 H 2.098114 2.415980 3.367240 4.244049 3.903966 9 C 2.792506 3.551028 3.181303 4.078832 3.096808 10 H 2.879883 3.328988 3.443675 4.156506 3.727366 11 H 3.619670 4.374007 4.121588 5.088709 3.876573 12 C 3.139495 4.039242 2.881969 3.680600 2.352983 13 H 4.065940 5.036811 3.703236 4.513533 2.816663 14 H 3.363761 4.105787 2.861815 3.364026 2.543844 15 H 2.804649 3.848516 2.150436 3.024750 1.089829 16 H 2.140464 3.055902 2.739138 3.805706 2.662799 6 7 8 9 10 6 H 0.000000 7 C 3.887016 0.000000 8 H 4.974696 1.095888 0.000000 9 C 3.863822 2.137361 2.667540 0.000000 10 H 4.449780 2.513175 2.774038 1.094805 0.000000 11 H 4.658876 2.610719 2.889939 1.094701 1.824931 12 C 2.812568 2.883427 3.729595 1.391962 2.123561 13 H 3.079698 3.636441 4.475558 2.143480 3.015389 14 H 2.699324 3.518415 4.360646 2.135936 2.401404 15 H 1.833639 2.781233 3.834642 3.355826 4.176738 16 H 3.733892 1.092809 1.832717 2.549222 3.260126 11 12 13 14 15 11 H 0.000000 12 C 2.120264 0.000000 13 H 2.407204 1.091214 0.000000 14 H 3.024038 1.092699 1.830626 0.000000 15 H 3.878691 2.790778 2.993171 3.312078 0.000000 16 H 2.768806 3.022538 3.487973 3.839602 2.215220 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 1.079659 0.948607 -0.323705 2 1 0 1.578447 1.629552 -1.020583 3 6 0 1.411188 -0.406116 -0.363755 4 1 0 2.149058 -0.749427 -1.098346 5 6 0 0.807656 -1.319435 0.494642 6 1 0 0.972606 -2.375325 0.260064 7 6 0 0.081183 1.397494 0.543079 8 1 0 -0.114110 2.474131 0.482380 9 6 0 -1.658959 0.413861 -0.213677 10 1 0 -1.664952 0.900002 -1.194610 11 1 0 -2.452869 0.776873 0.446852 12 6 0 -1.412738 -0.956011 -0.194052 13 1 0 -1.996281 -1.586416 0.478865 14 1 0 -1.142480 -1.443095 -1.134106 15 1 0 0.752043 -1.102247 1.561162 16 1 0 0.070603 1.005556 1.563130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4155483 3.4467718 2.3059329 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 140.2584239458 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999368 0.005714 0.005095 0.034723 Ang= 4.08 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) = 0.139253361754 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0065 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 -0.004443508 0.012030425 -0.006167713 2 1 -0.002792885 -0.002572441 0.005974565 3 6 -0.007632253 0.008507152 -0.009441182 4 1 0.000849329 0.001489550 0.009017996 5 6 0.011415614 -0.013659587 0.011931620 6 1 -0.001418550 0.008100329 0.002983517 7 6 0.012483064 -0.017988270 0.002760972 8 1 -0.011128293 0.002830662 0.005390084 9 6 0.011874713 0.014508353 0.002167408 10 1 0.003247446 -0.012101263 -0.004201486 11 1 -0.002770308 -0.007181630 -0.013576847 12 6 -0.002062287 -0.015078263 0.000054268 13 1 0.006559945 0.002877470 -0.014112755 14 1 0.009814621 -0.001095320 -0.002761671 15 1 -0.018054669 0.005609896 0.004895601 16 1 -0.005941981 0.013722937 0.005085623 ------------------------------------------------------------------- Cartesian Forces: Max 0.018054669 RMS 0.008818708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025445038 RMS 0.006130460 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10305 -0.00020 0.00557 0.00695 0.00845 Eigenvalues --- 0.01589 0.01693 0.02011 0.02754 0.03129 Eigenvalues --- 0.03362 0.03609 0.03673 0.04018 0.04148 Eigenvalues --- 0.04638 0.04822 0.05116 0.05432 0.05641 Eigenvalues --- 0.06612 0.07206 0.07746 0.09748 0.10213 Eigenvalues --- 0.10601 0.12973 0.14423 0.24502 0.28375 Eigenvalues --- 0.29959 0.38632 0.38716 0.38800 0.38868 Eigenvalues --- 0.40173 0.40986 0.42299 0.42553 0.43120 Eigenvalues --- 0.43373 0.65191 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D39 D13 1 -0.61359 -0.56653 -0.17484 0.16893 -0.16228 D43 D7 D10 A27 R14 1 -0.16068 0.15572 0.13581 0.11100 0.10866 RFO step: Lambda0=2.962049425D-04 Lambda=-3.48229647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.07228038 RMS(Int)= 0.00367114 Iteration 2 RMS(Cart)= 0.00483057 RMS(Int)= 0.00109251 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00109250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06846 0.00358 0.00000 0.00443 0.00443 2.07290 R2 2.63669 0.00390 0.00000 0.01030 0.01072 2.64741 R3 2.63870 -0.00712 0.00000 0.01268 0.01226 2.65096 R4 2.07176 0.00358 0.00000 0.00420 0.00420 2.07597 R5 2.62886 -0.00883 0.00000 -0.00417 -0.00331 2.62555 R6 2.06762 0.00515 0.00000 0.00453 0.00453 2.07216 R7 4.44649 -0.02545 0.00000 -0.22068 -0.22112 4.22537 R8 2.05948 0.00459 0.00000 0.00527 0.00527 2.06475 R9 2.07093 0.00513 0.00000 0.00053 0.00053 2.07146 R10 4.03903 -0.02038 0.00000 0.01760 0.01785 4.05687 R11 2.06511 0.00490 0.00000 0.00318 0.00318 2.06829 R12 2.06888 0.00493 0.00000 0.00274 0.00274 2.07162 R13 2.06869 0.00456 0.00000 0.00206 0.00206 2.07075 R14 2.63043 -0.00658 0.00000 -0.00197 -0.00251 2.62792 R15 2.06210 0.00430 0.00000 0.00447 0.00447 2.06657 R16 2.06490 0.00480 0.00000 0.00552 0.00552 2.07043 A1 2.06857 0.00097 0.00000 0.00414 0.00473 2.07330 A2 2.11889 -0.00368 0.00000 -0.00773 -0.00720 2.11170 A3 2.09423 0.00259 0.00000 0.00243 0.00108 2.09531 A4 2.07510 -0.00008 0.00000 -0.00218 -0.00233 2.07277 A5 2.11373 0.00120 0.00000 0.00620 0.00615 2.11988 A6 2.09423 -0.00116 0.00000 -0.00440 -0.00450 2.08973 A7 2.02181 0.00471 0.00000 0.02037 0.02018 2.04199 A8 1.69853 -0.00332 0.00000 0.04629 0.04579 1.74433 A9 2.08881 0.00434 0.00000 0.02175 0.02251 2.11132 A10 1.80140 -0.00282 0.00000 -0.03339 -0.03361 1.76779 A11 1.99306 0.00094 0.00000 0.00846 0.00439 1.99744 A12 1.77981 -0.00983 0.00000 -0.09463 -0.09515 1.68466 A13 1.99202 0.00819 0.00000 0.03803 0.03729 2.02931 A14 1.78692 -0.00552 0.00000 -0.03908 -0.03925 1.74767 A15 2.06128 0.00423 0.00000 0.02180 0.01748 2.07875 A16 1.86234 -0.00543 0.00000 -0.01062 -0.01003 1.85230 A17 1.98485 0.00065 0.00000 0.02513 0.02260 2.00746 A18 1.72901 -0.00756 0.00000 -0.06981 -0.06934 1.65967 A19 1.68840 -0.00593 0.00000 -0.02863 -0.02720 1.66121 A20 1.79692 -0.01050 0.00000 -0.07658 -0.07612 1.72080 A21 1.87958 0.00313 0.00000 -0.00189 -0.00318 1.87640 A22 1.97079 0.00073 0.00000 0.02260 0.01931 1.99010 A23 2.03823 0.00294 0.00000 0.02093 0.01944 2.05767 A24 2.03323 0.00523 0.00000 0.03087 0.02998 2.06320 A25 1.89974 0.00323 0.00000 0.02490 0.02232 1.92206 A26 1.80792 -0.00927 0.00000 -0.07454 -0.07270 1.73522 A27 1.52033 -0.00509 0.00000 -0.00882 -0.00862 1.51171 A28 2.07447 0.00338 0.00000 0.01306 0.01301 2.08748 A29 2.06044 0.00272 0.00000 0.01287 0.01280 2.07324 A30 1.98807 0.00006 0.00000 0.00810 0.00665 1.99471 D1 -0.01393 0.00043 0.00000 0.01186 0.01152 -0.00241 D2 -3.13835 0.00354 0.00000 0.03770 0.03749 -3.10086 D3 3.06986 -0.00194 0.00000 -0.01090 -0.01138 3.05848 D4 -0.05455 0.00118 0.00000 0.01494 0.01459 -0.03997 D5 -0.04021 0.00560 0.00000 0.02856 0.02926 -0.01095 D6 1.96494 -0.00043 0.00000 0.00980 0.00962 1.97457 D7 -2.44265 -0.01130 0.00000 -0.08997 -0.09107 -2.53372 D8 -3.12230 0.00788 0.00000 0.05157 0.05226 -3.07004 D9 -1.11715 0.00184 0.00000 0.03282 0.03263 -1.08452 D10 0.75845 -0.00903 0.00000 -0.06696 -0.06807 0.69038 D11 2.93235 -0.00521 0.00000 -0.02440 -0.02479 2.90756 D12 1.03767 -0.00152 0.00000 -0.01770 -0.01853 1.01914 D13 -0.85252 0.01096 0.00000 0.05865 0.05877 -0.79375 D14 -0.19189 -0.00207 0.00000 0.00170 0.00141 -0.19048 D15 -2.08656 0.00161 0.00000 0.00840 0.00766 -2.07890 D16 2.30643 0.01409 0.00000 0.08475 0.08496 2.39140 D17 -0.85041 0.00056 0.00000 0.09587 0.09581 -0.75460 D18 -3.07369 0.00038 0.00000 0.11194 0.11212 -2.96156 D19 1.22144 0.00203 0.00000 0.10960 0.10927 1.33071 D20 -2.92364 -0.00255 0.00000 0.06774 0.06892 -2.85472 D21 1.13626 -0.00273 0.00000 0.08382 0.08524 1.22150 D22 -0.85180 -0.00108 0.00000 0.08148 0.08238 -0.76942 D23 1.28794 0.00124 0.00000 0.10719 0.10570 1.39364 D24 -0.93534 0.00106 0.00000 0.12326 0.12201 -0.81333 D25 -2.92340 0.00271 0.00000 0.12092 0.11915 -2.80424 D26 -1.10612 -0.00370 0.00000 0.05285 0.05339 -1.05272 D27 -3.12090 -0.00010 0.00000 0.05633 0.05605 -3.06485 D28 1.00446 -0.00206 0.00000 0.06257 0.06188 1.06634 D29 0.99168 0.00059 0.00000 0.07265 0.07294 1.06462 D30 -1.02311 0.00419 0.00000 0.07613 0.07560 -0.94750 D31 3.10225 0.00223 0.00000 0.08238 0.08143 -3.09950 D32 3.05544 -0.00378 0.00000 0.06686 0.06673 3.12217 D33 1.04066 -0.00018 0.00000 0.07034 0.06939 1.11005 D34 -1.11717 -0.00214 0.00000 0.07659 0.07522 -1.04195 D35 -0.07626 -0.00059 0.00000 -0.09555 -0.09675 -0.17301 D36 1.98555 -0.00801 0.00000 -0.16567 -0.16673 1.81883 D37 -1.76888 0.00256 0.00000 -0.10460 -0.10489 -1.87377 D38 1.79815 -0.00443 0.00000 -0.12146 -0.12267 1.67548 D39 -2.42322 -0.01185 0.00000 -0.19158 -0.19265 -2.61587 D40 0.10553 -0.00128 0.00000 -0.13052 -0.13082 -0.02529 D41 -2.08266 0.00740 0.00000 -0.01570 -0.01560 -2.09826 D42 -0.02085 -0.00002 0.00000 -0.08582 -0.08558 -0.10642 D43 2.50791 0.01055 0.00000 -0.02476 -0.02375 2.48416 Item Value Threshold Converged? Maximum Force 0.025445 0.000450 NO RMS Force 0.006130 0.000300 NO Maximum Displacement 0.360169 0.001800 NO RMS Displacement 0.074078 0.001200 NO Predicted change in Energy=-1.601558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139079 -1.521031 6.038996 2 1 0 1.364699 -2.544699 6.362187 3 6 0 2.138957 -0.545164 6.141858 4 1 0 3.119232 -0.833274 6.545436 5 6 0 1.899041 0.778339 5.793775 6 1 0 2.643784 1.518828 6.109100 7 6 0 -0.151661 -1.163119 5.622078 8 1 0 -0.902908 -1.961335 5.630114 9 6 0 -0.697890 0.185868 7.200253 10 1 0 -0.602982 -0.555928 8.001814 11 1 0 -1.731745 0.383968 6.895852 12 6 0 0.207089 1.241558 7.180245 13 1 0 -0.099666 2.208404 6.771553 14 1 0 0.960185 1.306026 7.973391 15 1 0 1.374342 1.030261 4.869092 16 1 0 -0.267179 -0.426808 4.820568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096929 0.000000 3 C 1.400948 2.155496 0.000000 4 H 2.156501 2.457832 1.098554 0.000000 5 C 2.434087 3.413385 1.389382 2.156654 0.000000 6 H 3.392609 4.267594 2.125084 2.439021 1.096538 7 C 1.402829 2.180796 2.428780 3.414692 2.829155 8 H 2.128559 2.453219 3.394167 4.276440 3.922183 9 C 2.763417 3.523155 3.114853 4.004729 3.012184 10 H 2.796221 3.242738 3.313274 4.006598 3.593859 11 H 3.550331 4.295329 4.051436 5.013626 3.814802 12 C 3.130966 4.042897 2.828911 3.631595 2.235972 13 H 3.997475 4.990383 3.604176 4.434437 2.644988 14 H 3.430180 4.193767 2.858482 3.358146 2.431179 15 H 2.816579 3.874244 2.164840 3.054101 1.092617 16 H 2.158576 3.086272 2.747600 3.822062 2.663085 6 7 8 9 10 6 H 0.000000 7 C 3.904426 0.000000 8 H 4.991992 1.096169 0.000000 9 C 3.759545 2.146805 2.667930 0.000000 10 H 4.292839 2.497102 2.773101 1.096253 0.000000 11 H 4.588261 2.551989 2.790970 1.095792 1.838658 12 C 2.676137 2.887743 3.727402 1.390636 2.135918 13 H 2.905318 3.562466 4.397136 2.152279 3.067311 14 H 2.520986 3.586301 4.431446 2.145159 2.431289 15 H 1.840598 2.776074 3.835971 3.231324 4.029858 16 H 3.730887 1.094494 1.847780 2.494751 3.201525 11 12 13 14 15 11 H 0.000000 12 C 2.139023 0.000000 13 H 2.451061 1.093581 0.000000 14 H 3.042658 1.095623 1.839017 0.000000 15 H 3.764735 2.597798 2.679567 3.143922 0.000000 16 H 2.666293 2.928558 3.283099 3.801240 2.195449 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 1.174351 0.858633 -0.293837 2 1 0 1.749553 1.489017 -0.983048 3 6 0 1.353833 -0.529994 -0.340272 4 1 0 2.063871 -0.947176 -1.067339 5 6 0 0.619487 -1.383689 0.473560 6 1 0 0.646855 -2.451916 0.227516 7 6 0 0.203282 1.413558 0.552928 8 1 0 0.067467 2.499421 0.489350 9 6 0 -1.570690 0.540643 -0.283621 10 1 0 -1.440109 0.984345 -1.277526 11 1 0 -2.313814 1.051535 0.338886 12 6 0 -1.452682 -0.840049 -0.166862 13 1 0 -2.022273 -1.367726 0.603230 14 1 0 -1.259209 -1.431204 -1.068801 15 1 0 0.481826 -1.167737 1.535740 16 1 0 0.060346 0.986823 1.550617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3729038 3.6005278 2.3523613 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 140.8339455794 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998845 0.004113 0.010281 0.046762 Ang= 5.51 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) = 0.124256497067 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006920520 0.017019139 -0.008344140 2 1 -0.002340671 -0.000713205 0.004041846 3 6 -0.010334062 -0.001790909 -0.008269612 4 1 -0.000472933 0.000919890 0.006868288 5 6 0.003975349 -0.006504137 0.009060165 6 1 -0.000542344 0.004713182 0.001025877 7 6 0.018632493 -0.011216770 0.008791898 8 1 -0.006668346 0.002639868 0.003824929 9 6 0.008967060 0.006938330 -0.002146047 10 1 0.001569681 -0.006894811 -0.002314677 11 1 -0.001002732 -0.005355038 -0.009916011 12 6 0.001769662 -0.010300670 -0.000855426 13 1 0.003937056 0.000635785 -0.008879525 14 1 0.005578207 -0.000794398 -0.000940770 15 1 -0.012216620 0.002569460 0.004082753 16 1 -0.003931281 0.008134283 0.003970449 ------------------------------------------------------------------- Cartesian Forces: Max 0.018632493 RMS 0.006861734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019510038 RMS 0.004668239 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10225 -0.00276 0.00687 0.00831 0.01312 Eigenvalues --- 0.01597 0.01717 0.02009 0.02736 0.03116 Eigenvalues --- 0.03356 0.03592 0.03652 0.03912 0.04145 Eigenvalues --- 0.04677 0.04731 0.04996 0.05389 0.05525 Eigenvalues --- 0.06572 0.07184 0.07702 0.09722 0.10012 Eigenvalues --- 0.10525 0.12690 0.14426 0.24688 0.28317 Eigenvalues --- 0.29916 0.38632 0.38716 0.38800 0.38868 Eigenvalues --- 0.40169 0.40988 0.42297 0.42556 0.43111 Eigenvalues --- 0.43363 0.65361 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D16 D13 1 -0.64280 -0.55467 -0.17079 -0.16931 -0.16023 D7 D39 D10 D37 R14 1 0.14794 0.14684 0.13150 -0.12009 0.11111 RFO step: Lambda0=9.197512660D-04 Lambda=-2.06725344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.07258076 RMS(Int)= 0.00302366 Iteration 2 RMS(Cart)= 0.00358350 RMS(Int)= 0.00110683 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00110682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 0.00137 0.00000 0.00455 0.00455 2.07745 R2 2.64741 -0.00700 0.00000 0.00830 0.00878 2.65618 R3 2.65096 -0.01654 0.00000 -0.04135 -0.04081 2.61015 R4 2.07597 0.00186 0.00000 0.00289 0.00289 2.07885 R5 2.62555 -0.00600 0.00000 -0.01412 -0.01417 2.61138 R6 2.07216 0.00311 0.00000 0.00265 0.00265 2.07481 R7 4.22537 -0.01951 0.00000 -0.20760 -0.20753 4.01784 R8 2.06475 0.00300 0.00000 0.00443 0.00443 2.06918 R9 2.07146 0.00268 0.00000 -0.00012 -0.00012 2.07134 R10 4.05687 -0.01805 0.00000 0.06981 0.06940 4.12627 R11 2.06829 0.00298 0.00000 0.00289 0.00289 2.07119 R12 2.07162 0.00311 0.00000 0.00132 0.00132 2.07294 R13 2.07075 0.00273 0.00000 0.00064 0.00064 2.07138 R14 2.62792 -0.00630 0.00000 -0.02621 -0.02665 2.60127 R15 2.06657 0.00278 0.00000 0.00429 0.00429 2.07086 R16 2.07043 0.00311 0.00000 0.00502 0.00502 2.07545 A1 2.07330 0.00014 0.00000 -0.00415 -0.00485 2.06845 A2 2.11170 -0.00317 0.00000 -0.00486 -0.00552 2.10618 A3 2.09531 0.00292 0.00000 0.00629 0.00697 2.10227 A4 2.07277 0.00016 0.00000 -0.00401 -0.00455 2.06823 A5 2.11988 -0.00008 0.00000 -0.00068 -0.00075 2.11913 A6 2.08973 -0.00017 0.00000 0.00281 0.00230 2.09203 A7 2.04199 0.00332 0.00000 0.02384 0.02343 2.06542 A8 1.74433 -0.00168 0.00000 0.01151 0.01157 1.75590 A9 2.11132 0.00146 0.00000 0.01030 0.00902 2.12034 A10 1.76779 -0.00160 0.00000 -0.00609 -0.00603 1.76176 A11 1.99744 0.00035 0.00000 0.00768 0.00589 2.00333 A12 1.68466 -0.00633 0.00000 -0.08450 -0.08481 1.59986 A13 2.02931 0.00454 0.00000 0.04952 0.04770 2.07701 A14 1.74767 -0.00152 0.00000 -0.01793 -0.01862 1.72905 A15 2.07875 0.00181 0.00000 0.02160 0.01875 2.09750 A16 1.85230 -0.00452 0.00000 -0.02964 -0.02821 1.82409 A17 2.00746 0.00003 0.00000 0.00470 0.00036 2.00781 A18 1.65967 -0.00483 0.00000 -0.08132 -0.08117 1.57850 A19 1.66121 -0.00340 0.00000 -0.05040 -0.04970 1.61151 A20 1.72080 -0.00687 0.00000 -0.08191 -0.07983 1.64098 A21 1.87640 0.00187 0.00000 0.01443 0.01235 1.88875 A22 1.99010 0.00004 0.00000 0.00591 0.00089 1.99099 A23 2.05767 0.00156 0.00000 0.02401 0.02343 2.08110 A24 2.06320 0.00322 0.00000 0.03842 0.03698 2.10018 A25 1.92206 -0.00005 0.00000 0.01716 0.01501 1.93707 A26 1.73522 -0.00549 0.00000 -0.07174 -0.07120 1.66402 A27 1.51171 -0.00106 0.00000 -0.00226 -0.00104 1.51067 A28 2.08748 0.00232 0.00000 0.01044 0.01035 2.09782 A29 2.07324 0.00118 0.00000 0.01320 0.01276 2.08600 A30 1.99471 -0.00014 0.00000 0.00635 0.00525 1.99996 D1 -0.00241 0.00032 0.00000 0.01581 0.01593 0.01352 D2 -3.10086 0.00258 0.00000 0.06628 0.06649 -3.03438 D3 3.05848 -0.00130 0.00000 -0.02245 -0.02276 3.03572 D4 -0.03997 0.00096 0.00000 0.02803 0.02779 -0.01218 D5 -0.01095 0.00346 0.00000 0.02855 0.02954 0.01858 D6 1.97457 -0.00098 0.00000 0.00266 0.00313 1.97769 D7 -2.53372 -0.00707 0.00000 -0.09793 -0.09898 -2.63270 D8 -3.07004 0.00496 0.00000 0.06761 0.06903 -3.00102 D9 -1.08452 0.00052 0.00000 0.04172 0.04262 -1.04190 D10 0.69038 -0.00557 0.00000 -0.05887 -0.05949 0.63089 D11 2.90756 -0.00248 0.00000 0.03627 0.03595 2.94351 D12 1.01914 -0.00077 0.00000 0.02820 0.02744 1.04657 D13 -0.79375 0.00754 0.00000 0.11959 0.11962 -0.67413 D14 -0.19048 -0.00021 0.00000 0.08739 0.08735 -0.10313 D15 -2.07890 0.00150 0.00000 0.07932 0.07884 -2.00006 D16 2.39140 0.00981 0.00000 0.17071 0.17102 2.56241 D17 -0.75460 0.00090 0.00000 -0.08551 -0.08545 -0.84004 D18 -2.96156 0.00139 0.00000 -0.06441 -0.06422 -3.02578 D19 1.33071 0.00175 0.00000 -0.06982 -0.06990 1.26081 D20 -2.85472 -0.00157 0.00000 -0.11289 -0.11247 -2.96719 D21 1.22150 -0.00108 0.00000 -0.09178 -0.09124 1.13026 D22 -0.76942 -0.00072 0.00000 -0.09719 -0.09692 -0.86634 D23 1.39364 0.00021 0.00000 -0.09583 -0.09596 1.29768 D24 -0.81333 0.00070 0.00000 -0.07473 -0.07473 -0.88806 D25 -2.80424 0.00106 0.00000 -0.08014 -0.08041 -2.88466 D26 -1.05272 -0.00204 0.00000 -0.10470 -0.10269 -1.15541 D27 -3.06485 -0.00019 0.00000 -0.08611 -0.08618 3.13216 D28 1.06634 -0.00123 0.00000 -0.09562 -0.09466 0.97168 D29 1.06462 0.00057 0.00000 -0.06917 -0.06868 0.99595 D30 -0.94750 0.00243 0.00000 -0.05059 -0.05216 -0.99966 D31 -3.09950 0.00139 0.00000 -0.06009 -0.06064 3.12304 D32 3.12217 -0.00235 0.00000 -0.10210 -0.10073 3.02145 D33 1.11005 -0.00049 0.00000 -0.08351 -0.08421 1.02584 D34 -1.04195 -0.00153 0.00000 -0.09302 -0.09269 -1.13465 D35 -0.17301 0.00072 0.00000 0.09799 0.09902 -0.07398 D36 1.81883 -0.00507 0.00000 0.02335 0.02338 1.84221 D37 -1.87377 0.00153 0.00000 0.08460 0.08527 -1.78850 D38 1.67548 -0.00152 0.00000 0.05682 0.05683 1.73231 D39 -2.61587 -0.00731 0.00000 -0.01782 -0.01881 -2.63468 D40 -0.02529 -0.00072 0.00000 0.04342 0.04308 0.01779 D41 -2.09826 0.00633 0.00000 0.17026 0.17167 -1.92659 D42 -0.10642 0.00055 0.00000 0.09562 0.09603 -0.01040 D43 2.48416 0.00714 0.00000 0.15687 0.15792 2.64208 Item Value Threshold Converged? Maximum Force 0.019510 0.000450 NO RMS Force 0.004668 0.000300 NO Maximum Displacement 0.311295 0.001800 NO RMS Displacement 0.073527 0.001200 NO Predicted change in Energy=-1.152046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141959 -1.524192 6.034632 2 1 0 1.381156 -2.532498 6.401573 3 6 0 2.121003 -0.521363 6.141841 4 1 0 3.096372 -0.784406 6.577323 5 6 0 1.844476 0.792988 5.816853 6 1 0 2.575740 1.563468 6.094508 7 6 0 -0.135451 -1.212985 5.611341 8 1 0 -0.914562 -1.982262 5.662759 9 6 0 -0.675435 0.217736 7.169945 10 1 0 -0.656949 -0.555040 7.948265 11 1 0 -1.671508 0.410922 6.755198 12 6 0 0.275024 1.213297 7.188232 13 1 0 0.044227 2.203255 6.778840 14 1 0 1.046623 1.210514 7.969802 15 1 0 1.209612 1.049418 4.962373 16 1 0 -0.289909 -0.446958 4.842826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099337 0.000000 3 C 1.405592 2.158587 0.000000 4 H 2.159058 2.455337 1.100082 0.000000 5 C 2.431107 3.408140 1.381884 2.152611 0.000000 6 H 3.404843 4.277645 2.134372 2.452892 1.097943 7 C 1.381231 2.160017 2.418958 3.400218 2.826000 8 H 2.139485 2.473646 3.402705 4.284727 3.916382 9 C 2.761552 3.519055 3.069745 3.947407 2.917486 10 H 2.799521 3.233646 3.313808 4.002438 3.552073 11 H 3.489911 4.255294 3.953291 4.918652 3.659045 12 C 3.094546 3.984136 2.740733 3.510560 2.126152 13 H 3.956353 4.935288 3.484582 4.275783 2.480962 14 H 3.351505 4.072025 2.737724 3.181222 2.333686 15 H 2.788868 3.864045 2.165440 3.087206 1.094963 16 H 2.151995 3.093805 2.739612 3.819589 2.653638 6 7 8 9 10 6 H 0.000000 7 C 3.910588 0.000000 8 H 4.994078 1.096104 0.000000 9 C 3.679361 2.183528 2.677459 0.000000 10 H 4.286580 2.483156 2.706818 1.096953 0.000000 11 H 4.450167 2.510967 2.737466 1.096129 1.840060 12 C 2.571409 2.922657 3.735476 1.376535 2.138513 13 H 2.699296 3.614698 4.436606 2.147828 3.076913 14 H 2.445302 3.582315 4.400285 2.142630 2.453528 15 H 1.847237 2.710871 3.767458 3.019681 3.869610 16 H 3.717589 1.096025 1.849227 2.450701 3.128922 11 12 13 14 15 11 H 0.000000 12 C 2.149491 0.000000 13 H 2.481283 1.095850 0.000000 14 H 3.082669 1.098282 1.846272 0.000000 15 H 3.452934 2.419661 2.447247 3.016148 0.000000 16 H 2.510367 2.928571 3.299004 3.783056 2.121791 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 1.320786 0.615783 -0.292011 2 1 0 1.990351 1.092163 -1.022276 3 6 0 1.198855 -0.784428 -0.307128 4 1 0 1.787715 -1.354728 -1.040737 5 6 0 0.283204 -1.436472 0.496630 6 1 0 0.094768 -2.502467 0.313259 7 6 0 0.510220 1.380259 0.524297 8 1 0 0.530516 2.471379 0.421875 9 6 0 -1.435091 0.791822 -0.274016 10 1 0 -1.231151 1.265457 -1.242202 11 1 0 -1.998330 1.423208 0.422842 12 6 0 -1.532240 -0.579471 -0.203536 13 1 0 -2.166528 -1.048731 0.556963 14 1 0 -1.387884 -1.179594 -1.111961 15 1 0 0.082365 -1.104361 1.520500 16 1 0 0.223769 1.012708 1.516326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3880081 3.7414612 2.4066067 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6704206532 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995293 0.007897 0.004975 0.096462 Ang= 11.12 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) = 0.114844915875 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.002526969 0.008883358 -0.002079126 2 1 -0.001033403 -0.000138670 0.002666463 3 6 -0.004381445 -0.004574176 -0.005464841 4 1 -0.000793442 0.000496899 0.004001791 5 6 0.006775503 -0.003441507 -0.000117276 6 1 0.000204856 0.002652952 -0.000162883 7 6 0.004866529 -0.005540123 0.000606596 8 1 -0.003523523 0.001060907 0.002404898 9 6 -0.001153285 -0.000217871 0.001639608 10 1 0.001622016 -0.005008384 -0.001813200 11 1 -0.000087438 -0.002190103 -0.006376305 12 6 0.001104414 0.000053812 0.004561813 13 1 0.001971511 0.000882827 -0.005603029 14 1 0.001263857 0.000440537 0.002359465 15 1 -0.006030966 0.001260389 0.000956125 16 1 -0.003332155 0.005379154 0.002419903 ------------------------------------------------------------------- Cartesian Forces: Max 0.008883358 RMS 0.003398487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008481243 RMS 0.002118969 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10250 -0.00234 0.00688 0.00828 0.01522 Eigenvalues --- 0.01618 0.01952 0.02281 0.02707 0.03098 Eigenvalues --- 0.03333 0.03560 0.03669 0.03774 0.04191 Eigenvalues --- 0.04591 0.04692 0.04877 0.05350 0.05444 Eigenvalues --- 0.06758 0.07165 0.07817 0.09666 0.09885 Eigenvalues --- 0.10415 0.12481 0.14413 0.24674 0.28464 Eigenvalues --- 0.30032 0.38632 0.38716 0.38803 0.38868 Eigenvalues --- 0.40168 0.40988 0.42296 0.42579 0.43139 Eigenvalues --- 0.43425 0.65368 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D16 D13 1 0.62690 0.55800 0.18245 0.18023 0.16762 D7 D39 D10 D37 R14 1 -0.15616 -0.14804 -0.13739 0.12455 -0.11192 RFO step: Lambda0=1.448675916D-07 Lambda=-6.82984848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.09024327 RMS(Int)= 0.00460908 Iteration 2 RMS(Cart)= 0.00582524 RMS(Int)= 0.00141853 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00141848 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07745 0.00079 0.00000 0.00119 0.00119 2.07863 R2 2.65618 -0.00478 0.00000 -0.00559 -0.00468 2.65150 R3 2.61015 -0.00216 0.00000 0.04751 0.04865 2.65880 R4 2.07885 0.00076 0.00000 0.00102 0.00102 2.07988 R5 2.61138 -0.00066 0.00000 -0.00716 -0.00739 2.60399 R6 2.07481 0.00196 0.00000 0.00097 0.00097 2.07578 R7 4.01784 -0.00096 0.00000 0.01472 0.01492 4.03276 R8 2.06918 0.00305 0.00000 0.00983 0.00983 2.07901 R9 2.07134 0.00187 0.00000 0.00036 0.00036 2.07170 R10 4.12627 -0.00848 0.00000 -0.18985 -0.19063 3.93564 R11 2.07119 0.00253 0.00000 0.00280 0.00280 2.07399 R12 2.07294 0.00227 0.00000 0.00076 0.00076 2.07370 R13 2.07138 0.00211 0.00000 0.00167 0.00167 2.07306 R14 2.60127 0.00325 0.00000 0.03592 0.03494 2.63622 R15 2.07086 0.00248 0.00000 0.00596 0.00596 2.07681 R16 2.07545 0.00257 0.00000 0.00124 0.00124 2.07669 A1 2.06845 -0.00046 0.00000 0.00612 0.00649 2.07494 A2 2.10618 -0.00159 0.00000 -0.01726 -0.01669 2.08949 A3 2.10227 0.00199 0.00000 0.00696 0.00532 2.10759 A4 2.06823 -0.00015 0.00000 -0.00028 0.00067 2.06890 A5 2.11913 0.00023 0.00000 -0.00643 -0.00981 2.10933 A6 2.09203 -0.00018 0.00000 0.00172 0.00249 2.09452 A7 2.06542 0.00166 0.00000 0.02899 0.03039 2.09582 A8 1.75590 -0.00065 0.00000 -0.02218 -0.02379 1.73211 A9 2.12034 0.00015 0.00000 -0.01382 -0.01650 2.10384 A10 1.76176 -0.00056 0.00000 0.04141 0.04133 1.80309 A11 2.00333 -0.00015 0.00000 -0.00021 0.00036 2.00369 A12 1.59986 -0.00255 0.00000 -0.05321 -0.05300 1.54686 A13 2.07701 0.00236 0.00000 -0.00026 0.00027 2.07728 A14 1.72905 -0.00053 0.00000 0.02795 0.02606 1.75510 A15 2.09750 0.00082 0.00000 0.01875 0.01854 2.11605 A16 1.82409 -0.00288 0.00000 -0.04713 -0.04609 1.77800 A17 2.00781 -0.00034 0.00000 0.00943 0.00744 2.01525 A18 1.57850 -0.00280 0.00000 -0.04095 -0.04075 1.53775 A19 1.61151 -0.00217 0.00000 -0.06926 -0.06836 1.54315 A20 1.64098 -0.00455 0.00000 -0.07526 -0.07253 1.56845 A21 1.88875 0.00187 0.00000 0.06638 0.06202 1.95076 A22 1.99099 0.00027 0.00000 0.01773 0.01315 2.00414 A23 2.08110 0.00049 0.00000 0.02013 0.02088 2.10198 A24 2.10018 0.00148 0.00000 -0.00210 -0.00063 2.09956 A25 1.93707 -0.00224 0.00000 -0.04914 -0.05354 1.88353 A26 1.66402 -0.00209 0.00000 -0.05030 -0.05222 1.61179 A27 1.51067 0.00191 0.00000 0.10711 0.10960 1.62026 A28 2.09782 0.00133 0.00000 -0.01954 -0.02122 2.07661 A29 2.08600 -0.00005 0.00000 -0.00277 -0.00242 2.08358 A30 1.99996 -0.00011 0.00000 0.02551 0.02683 2.02679 D1 0.01352 -0.00030 0.00000 -0.01894 -0.01831 -0.00479 D2 -3.03438 0.00101 0.00000 0.04229 0.04278 -2.99159 D3 3.03572 -0.00100 0.00000 -0.05966 -0.05933 2.97639 D4 -0.01218 0.00031 0.00000 0.00157 0.00177 -0.01041 D5 0.01858 0.00173 0.00000 0.01941 0.01997 0.03855 D6 1.97769 -0.00118 0.00000 -0.01921 -0.01853 1.95916 D7 -2.63270 -0.00461 0.00000 -0.04650 -0.04669 -2.67938 D8 -3.00102 0.00236 0.00000 0.05935 0.05971 -2.94131 D9 -1.04190 -0.00054 0.00000 0.02074 0.02121 -1.02069 D10 0.63089 -0.00398 0.00000 -0.00655 -0.00694 0.62395 D11 2.94351 -0.00080 0.00000 0.05654 0.05684 3.00035 D12 1.04657 -0.00034 0.00000 0.00994 0.01064 1.05721 D13 -0.67413 0.00312 0.00000 0.09237 0.09264 -0.58149 D14 -0.10313 0.00054 0.00000 0.11870 0.11894 0.01581 D15 -2.00006 0.00099 0.00000 0.07210 0.07273 -1.92733 D16 2.56241 0.00445 0.00000 0.15454 0.15473 2.71715 D17 -0.84004 0.00046 0.00000 -0.13996 -0.13701 -0.97705 D18 -3.02578 0.00093 0.00000 -0.07184 -0.07232 -3.09811 D19 1.26081 0.00085 0.00000 -0.10673 -0.10580 1.15501 D20 -2.96719 -0.00090 0.00000 -0.17758 -0.17544 3.14055 D21 1.13026 -0.00043 0.00000 -0.10946 -0.11076 1.01949 D22 -0.86634 -0.00052 0.00000 -0.14435 -0.14423 -1.01058 D23 1.29768 -0.00010 0.00000 -0.17039 -0.16747 1.13020 D24 -0.88806 0.00037 0.00000 -0.10227 -0.10279 -0.99085 D25 -2.88466 0.00029 0.00000 -0.13716 -0.13627 -3.02092 D26 -1.15541 -0.00118 0.00000 -0.14739 -0.14589 -1.30131 D27 3.13216 -0.00090 0.00000 -0.15283 -0.15468 2.97748 D28 0.97168 -0.00108 0.00000 -0.13742 -0.13813 0.83355 D29 0.99595 0.00014 0.00000 -0.15308 -0.15193 0.84401 D30 -0.99966 0.00042 0.00000 -0.15853 -0.16072 -1.16038 D31 3.12304 0.00024 0.00000 -0.14312 -0.14417 2.97887 D32 3.02145 -0.00143 0.00000 -0.16158 -0.15920 2.86224 D33 1.02584 -0.00114 0.00000 -0.16703 -0.16798 0.85785 D34 -1.13465 -0.00132 0.00000 -0.15162 -0.15144 -1.28608 D35 -0.07398 0.00020 0.00000 0.14741 0.14818 0.07420 D36 1.84221 -0.00341 0.00000 0.03222 0.03315 1.87536 D37 -1.78850 -0.00075 0.00000 0.04659 0.04779 -1.74071 D38 1.73231 -0.00104 0.00000 0.11452 0.11416 1.84647 D39 -2.63468 -0.00465 0.00000 -0.00066 -0.00087 -2.63555 D40 0.01779 -0.00199 0.00000 0.01370 0.01377 0.03157 D41 -1.92659 0.00389 0.00000 0.19706 0.19749 -1.72910 D42 -0.01040 0.00028 0.00000 0.08188 0.08246 0.07207 D43 2.64208 0.00294 0.00000 0.09624 0.09710 2.73918 Item Value Threshold Converged? Maximum Force 0.008481 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.404249 0.001800 NO RMS Displacement 0.090268 0.001200 NO Predicted change in Energy=-4.903757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166556 -1.504411 6.050120 2 1 0 1.400947 -2.500695 6.453112 3 6 0 2.142803 -0.498906 6.118132 4 1 0 3.113486 -0.738699 6.578186 5 6 0 1.839025 0.804435 5.789759 6 1 0 2.570529 1.603172 5.972867 7 6 0 -0.150277 -1.203301 5.656585 8 1 0 -0.932212 -1.959477 5.793125 9 6 0 -0.665206 0.210360 7.096673 10 1 0 -0.756490 -0.607299 7.822820 11 1 0 -1.583477 0.437862 6.541279 12 6 0 0.325498 1.181036 7.246317 13 1 0 0.141879 2.193304 6.859787 14 1 0 1.034316 1.103522 8.082515 15 1 0 1.101080 1.025624 5.004344 16 1 0 -0.356081 -0.444633 4.890691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099966 0.000000 3 C 1.403112 2.160954 0.000000 4 H 2.157708 2.460297 1.100625 0.000000 5 C 2.418837 3.399388 1.377972 2.151077 0.000000 6 H 3.410891 4.294215 2.150065 2.479026 1.098457 7 C 1.406978 2.173472 2.442830 3.423062 2.829499 8 H 2.162859 2.484377 3.419740 4.298173 3.913947 9 C 2.718651 3.468858 3.057044 3.930401 2.886541 10 H 2.765028 3.180501 3.365058 4.067320 3.586507 11 H 3.402402 4.189233 3.865456 4.842222 3.523163 12 C 3.057759 3.916747 2.719854 3.450313 2.134047 13 H 3.921558 4.876911 3.435366 4.184063 2.440127 14 H 3.308992 3.972374 2.766824 3.159071 2.448211 15 H 2.738432 3.824105 2.156364 3.104769 1.100165 16 H 2.187654 3.123411 2.784597 3.869368 2.680856 6 7 8 9 10 6 H 0.000000 7 C 3.921621 0.000000 8 H 4.999397 1.096297 0.000000 9 C 3.697681 2.082653 2.545334 0.000000 10 H 4.401995 2.327077 2.445185 1.097355 0.000000 11 H 4.351644 2.351629 2.594439 1.097015 1.848950 12 C 2.615347 2.904939 3.681905 1.395026 2.168223 13 H 2.652023 3.615242 4.420071 2.153965 3.094814 14 H 2.657106 3.551032 4.300059 2.158240 2.490249 15 H 1.852264 2.638072 3.696929 2.856967 3.749775 16 H 3.732246 1.097509 1.855011 2.321838 2.963810 11 12 13 14 15 11 H 0.000000 12 C 2.166465 0.000000 13 H 2.481910 1.099003 0.000000 14 H 3.109880 1.098935 1.865243 0.000000 15 H 3.148726 2.377420 2.392950 3.079880 0.000000 16 H 2.238244 2.942163 3.329266 3.810214 2.073136 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 1.220538 0.766581 -0.295414 2 1 0 1.799016 1.321521 -1.048627 3 6 0 1.303747 -0.633890 -0.273515 4 1 0 1.943724 -1.134301 -1.016073 5 6 0 0.468463 -1.379012 0.530165 6 1 0 0.451101 -2.473722 0.441185 7 6 0 0.272918 1.443491 0.494140 8 1 0 0.100470 2.511866 0.318908 9 6 0 -1.492105 0.601460 -0.222182 10 1 0 -1.378504 1.209463 -1.128612 11 1 0 -2.049222 1.084801 0.589880 12 6 0 -1.411598 -0.789605 -0.289670 13 1 0 -1.970003 -1.391372 0.440993 14 1 0 -1.203303 -1.271389 -1.255152 15 1 0 0.135944 -0.989797 1.503975 16 1 0 -0.001003 1.078778 1.492377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3694425 3.8449030 2.4442520 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 142.0679420756 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997641 0.001416 0.005807 -0.068384 Ang= 7.87 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) = 0.113127975843 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011494400 0.012970478 -0.006331816 2 1 -0.000729198 0.000445009 0.000271152 3 6 -0.008284735 -0.016488409 0.000398345 4 1 0.000300581 -0.000334543 0.000339622 5 6 -0.006032777 0.008853370 0.002334023 6 1 -0.000913560 0.000593532 0.001425390 7 6 0.022877204 -0.000976867 0.010565028 8 1 -0.000997234 -0.001138417 -0.000739975 9 6 0.007619599 -0.001017442 -0.001908178 10 1 -0.000161512 0.000854156 0.004236518 11 1 -0.002640464 0.003411644 0.000792404 12 6 -0.003090596 -0.008577909 -0.005439608 13 1 0.002299025 -0.000023716 -0.001096930 14 1 0.000402057 0.000716027 -0.000847577 15 1 -0.000250743 0.001410449 -0.000572445 16 1 0.001096752 -0.000697361 -0.003425953 ------------------------------------------------------------------- Cartesian Forces: Max 0.022877204 RMS 0.005918790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021387083 RMS 0.003306771 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10243 -0.00496 0.00688 0.00917 0.01461 Eigenvalues --- 0.01614 0.01970 0.02330 0.02751 0.03083 Eigenvalues --- 0.03319 0.03569 0.03658 0.03842 0.04199 Eigenvalues --- 0.04617 0.04813 0.04951 0.05406 0.05713 Eigenvalues --- 0.06741 0.07144 0.07775 0.09567 0.09812 Eigenvalues --- 0.10286 0.12315 0.14431 0.25064 0.28826 Eigenvalues --- 0.29990 0.38633 0.38716 0.38803 0.38868 Eigenvalues --- 0.40169 0.40997 0.42304 0.42580 0.43136 Eigenvalues --- 0.43426 0.65558 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D16 D13 1 -0.62370 -0.56945 -0.17497 -0.16831 -0.15982 D7 D39 D10 A27 D37 1 0.15609 0.15166 0.14020 0.11809 -0.11608 RFO step: Lambda0=2.894180306D-04 Lambda=-7.15527778D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.07828836 RMS(Int)= 0.00346530 Iteration 2 RMS(Cart)= 0.00408150 RMS(Int)= 0.00122044 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00122043 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07863 -0.00046 0.00000 0.00573 0.00573 2.08437 R2 2.65150 -0.01250 0.00000 -0.01618 -0.01682 2.63468 R3 2.65880 -0.02139 0.00000 -0.10191 -0.10278 2.55603 R4 2.07988 0.00048 0.00000 0.00004 0.00004 2.07992 R5 2.60399 0.00691 0.00000 0.03529 0.03551 2.63950 R6 2.07578 0.00006 0.00000 -0.00089 -0.00089 2.07490 R7 4.03276 -0.00906 0.00000 -0.10243 -0.10192 3.93085 R8 2.07901 0.00086 0.00000 0.00262 0.00262 2.08163 R9 2.07170 0.00140 0.00000 0.01009 0.01009 2.08179 R10 3.93564 0.00044 0.00000 0.17490 0.17477 4.11041 R11 2.07399 0.00170 0.00000 0.00902 0.00902 2.08301 R12 2.07370 0.00218 0.00000 0.00660 0.00660 2.08030 R13 2.07306 0.00252 0.00000 0.01015 0.01015 2.08321 R14 2.63622 -0.00862 0.00000 -0.03127 -0.03055 2.60566 R15 2.07681 -0.00002 0.00000 0.00377 0.00377 2.08059 R16 2.07669 -0.00044 0.00000 0.00181 0.00181 2.07849 A1 2.07494 -0.00051 0.00000 -0.01496 -0.01583 2.05911 A2 2.08949 -0.00148 0.00000 -0.00974 -0.01030 2.07920 A3 2.10759 0.00200 0.00000 0.02229 0.02341 2.13100 A4 2.06890 0.00007 0.00000 0.00705 0.00521 2.07411 A5 2.10933 -0.00065 0.00000 -0.01226 -0.01081 2.09852 A6 2.09452 0.00052 0.00000 -0.00282 -0.00428 2.09024 A7 2.09582 0.00155 0.00000 0.00358 0.00215 2.09797 A8 1.73211 -0.00236 0.00000 -0.02580 -0.02699 1.70512 A9 2.10384 -0.00019 0.00000 -0.00128 0.00023 2.10408 A10 1.80309 -0.00068 0.00000 -0.01149 -0.00968 1.79341 A11 2.00369 -0.00060 0.00000 0.00144 0.00149 2.00517 A12 1.54686 0.00125 0.00000 0.03051 0.02957 1.57643 A13 2.07728 -0.00081 0.00000 0.01411 0.01344 2.09072 A14 1.75510 0.00184 0.00000 0.00051 -0.00155 1.75356 A15 2.11605 -0.00032 0.00000 0.02246 0.02338 2.13943 A16 1.77800 -0.00086 0.00000 -0.01811 -0.01578 1.76222 A17 2.01525 -0.00001 0.00000 -0.03125 -0.03141 1.98385 A18 1.53775 0.00180 0.00000 0.00297 0.00223 1.53998 A19 1.54315 0.00226 0.00000 0.03243 0.03317 1.57632 A20 1.56845 0.00422 0.00000 0.07607 0.07590 1.64435 A21 1.95076 -0.00350 0.00000 -0.06886 -0.07155 1.87921 A22 2.00414 0.00109 0.00000 0.03206 0.02974 2.03388 A23 2.10198 -0.00032 0.00000 -0.00839 -0.00704 2.09494 A24 2.09956 -0.00176 0.00000 -0.03438 -0.03377 2.06579 A25 1.88353 0.00185 0.00000 0.05360 0.05051 1.93404 A26 1.61179 -0.00337 0.00000 -0.09600 -0.09422 1.51758 A27 1.62026 0.00024 0.00000 0.01486 0.01464 1.63490 A28 2.07661 0.00197 0.00000 0.02611 0.02622 2.10282 A29 2.08358 -0.00088 0.00000 0.00616 0.00647 2.09005 A30 2.02679 -0.00062 0.00000 -0.02312 -0.02366 2.00313 D1 -0.00479 0.00026 0.00000 0.01354 0.01352 0.00873 D2 -2.99159 0.00062 0.00000 0.07280 0.07438 -2.91722 D3 2.97639 0.00021 0.00000 -0.00461 -0.00599 2.97040 D4 -0.01041 0.00058 0.00000 0.05465 0.05486 0.04445 D5 0.03855 -0.00099 0.00000 -0.01221 -0.01176 0.02679 D6 1.95916 -0.00114 0.00000 -0.02816 -0.02661 1.93255 D7 -2.67938 0.00208 0.00000 -0.01910 -0.01944 -2.69882 D8 -2.94131 -0.00103 0.00000 0.00653 0.00843 -2.93288 D9 -1.02069 -0.00119 0.00000 -0.00942 -0.00643 -1.02712 D10 0.62395 0.00203 0.00000 -0.00036 0.00075 0.62469 D11 3.00035 -0.00138 0.00000 -0.02173 -0.02338 2.97696 D12 1.05721 0.00044 0.00000 0.00858 0.00581 1.06302 D13 -0.58149 0.00043 0.00000 -0.01159 -0.01276 -0.59426 D14 0.01581 -0.00097 0.00000 0.03755 0.03720 0.05301 D15 -1.92733 0.00085 0.00000 0.06786 0.06640 -1.86093 D16 2.71715 0.00084 0.00000 0.04769 0.04783 2.76497 D17 -0.97705 0.00151 0.00000 -0.11701 -0.11976 -1.09681 D18 -3.09811 0.00029 0.00000 -0.11958 -0.12012 3.06496 D19 1.15501 0.00115 0.00000 -0.09017 -0.09101 1.06399 D20 3.14055 0.00100 0.00000 -0.10660 -0.10865 3.03190 D21 1.01949 -0.00022 0.00000 -0.10917 -0.10901 0.91049 D22 -1.01058 0.00064 0.00000 -0.07976 -0.07991 -1.09048 D23 1.13020 0.00137 0.00000 -0.11474 -0.11666 1.01354 D24 -0.99085 0.00015 0.00000 -0.11731 -0.11702 -1.10788 D25 -3.02092 0.00100 0.00000 -0.08790 -0.08792 -3.10884 D26 -1.30131 0.00119 0.00000 -0.10304 -0.10149 -1.40280 D27 2.97748 0.00027 0.00000 -0.13221 -0.13279 2.84469 D28 0.83355 0.00110 0.00000 -0.11265 -0.11046 0.72309 D29 0.84401 0.00069 0.00000 -0.09406 -0.09312 0.75089 D30 -1.16038 -0.00023 0.00000 -0.12323 -0.12442 -1.28480 D31 2.97887 0.00060 0.00000 -0.10367 -0.10209 2.87678 D32 2.86224 0.00102 0.00000 -0.12657 -0.12566 2.73658 D33 0.85785 0.00009 0.00000 -0.15574 -0.15697 0.70089 D34 -1.28608 0.00093 0.00000 -0.13618 -0.13463 -1.42072 D35 0.07420 0.00233 0.00000 0.15146 0.15075 0.22495 D36 1.87536 0.00028 0.00000 0.07972 0.07876 1.95413 D37 -1.74071 0.00122 0.00000 0.09468 0.09415 -1.64656 D38 1.84647 0.00266 0.00000 0.14144 0.14132 1.98779 D39 -2.63555 0.00061 0.00000 0.06970 0.06933 -2.56622 D40 0.03157 0.00155 0.00000 0.08466 0.08472 0.11628 D41 -1.72910 0.00032 0.00000 0.12070 0.12062 -1.60847 D42 0.07207 -0.00173 0.00000 0.04895 0.04863 0.12070 D43 2.73918 -0.00079 0.00000 0.06391 0.06402 2.80320 Item Value Threshold Converged? Maximum Force 0.021387 0.000450 NO RMS Force 0.003307 0.000300 NO Maximum Displacement 0.287242 0.001800 NO RMS Displacement 0.078540 0.001200 NO Predicted change in Energy=-4.688920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172098 -1.491776 6.045208 2 1 0 1.418420 -2.463414 6.505481 3 6 0 2.132440 -0.482272 6.094908 4 1 0 3.097872 -0.691400 6.580327 5 6 0 1.787522 0.832989 5.775428 6 1 0 2.496312 1.650664 5.961441 7 6 0 -0.097987 -1.256390 5.643984 8 1 0 -0.873205 -2.022712 5.803319 9 6 0 -0.698723 0.248034 7.095552 10 1 0 -0.888658 -0.538853 7.841605 11 1 0 -1.566234 0.587492 6.506103 12 6 0 0.360068 1.115535 7.261840 13 1 0 0.288545 2.157409 6.913150 14 1 0 1.076765 0.951521 8.079891 15 1 0 1.031922 1.041530 5.001480 16 1 0 -0.344779 -0.536462 4.846596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102999 0.000000 3 C 1.394211 2.145534 0.000000 4 H 2.153035 2.442579 1.100648 0.000000 5 C 2.419930 3.396393 1.396763 2.165327 0.000000 6 H 3.411084 4.287595 2.167864 2.496029 1.097988 7 C 1.352591 2.120984 2.403621 3.377790 2.817432 8 H 2.126891 2.436964 3.389968 4.259763 3.903239 9 C 2.762269 3.490333 3.090326 3.944886 2.875119 10 H 2.895137 3.288126 3.490155 4.184078 3.648695 11 H 3.469040 4.268042 3.872165 4.836833 3.441197 12 C 2.989591 3.808026 2.656316 3.350379 2.080114 13 H 3.853640 4.774392 3.322256 4.014823 2.301180 14 H 3.180993 3.775880 2.666527 3.005454 2.414492 15 H 2.743475 3.833540 2.174557 3.124732 1.101552 16 H 2.156435 3.094174 2.774497 3.857677 2.699043 6 7 8 9 10 6 H 0.000000 7 C 3.909236 0.000000 8 H 4.987218 1.101635 0.000000 9 C 3.669036 2.175137 2.618510 0.000000 10 H 4.448261 2.443268 2.521248 1.100846 0.000000 11 H 4.234533 2.509760 2.790584 1.102387 1.873854 12 C 2.557525 2.907455 3.673805 1.378858 2.152311 13 H 2.456985 3.662542 4.478259 2.157240 3.085071 14 H 2.644191 3.491211 4.222703 2.148529 2.478080 15 H 1.853917 2.640064 3.696219 2.830177 3.775254 16 H 3.754757 1.102284 1.844856 2.408010 3.043993 11 12 13 14 15 11 H 0.000000 12 C 2.135558 0.000000 13 H 2.463846 1.101001 0.000000 14 H 3.097543 1.099892 1.853845 0.000000 15 H 3.036520 2.359256 2.335011 3.080053 0.000000 16 H 2.347167 3.009869 3.453794 3.832633 2.099846 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 1.277505 0.635741 -0.304042 2 1 0 1.863475 1.110297 -1.109053 3 6 0 1.224125 -0.756975 -0.267717 4 1 0 1.771005 -1.329328 -1.032412 5 6 0 0.295150 -1.404157 0.550274 6 1 0 0.146030 -2.488708 0.466074 7 6 0 0.483108 1.405961 0.473901 8 1 0 0.410674 2.488014 0.280213 9 6 0 -1.480168 0.736106 -0.180365 10 1 0 -1.412876 1.385118 -1.066997 11 1 0 -2.003904 1.152204 0.695889 12 6 0 -1.428789 -0.634405 -0.322875 13 1 0 -1.995074 -1.288373 0.358189 14 1 0 -1.210811 -1.072950 -1.307723 15 1 0 0.005058 -0.970256 1.520322 16 1 0 0.200836 1.120348 1.500438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4010723 3.8513786 2.4663793 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 142.3103689293 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998749 -0.000787 -0.004070 0.049832 Ang= -5.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114391985102 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025096153 -0.009853895 0.010059364 2 1 0.001462960 -0.000889590 0.000679130 3 6 0.000513406 0.020742918 -0.002137964 4 1 0.000490433 0.000212715 -0.001163841 5 6 0.006455951 -0.017660283 0.000293827 6 1 0.000277960 -0.000362780 0.000791668 7 6 -0.035165122 0.003196341 -0.011178954 8 1 -0.000442162 0.000856374 -0.000100137 9 6 -0.000648612 0.001286940 -0.000220777 10 1 0.000567860 -0.001045050 -0.004087963 11 1 0.000865428 -0.004643012 0.000027590 12 6 0.000868801 0.005342261 0.003642945 13 1 -0.001524450 0.000846484 0.000255576 14 1 0.000178890 0.000196349 0.000782568 15 1 0.000788576 0.000194317 -0.000192110 16 1 0.000213927 0.001579911 0.002549080 ------------------------------------------------------------------- Cartesian Forces: Max 0.035165122 RMS 0.008028711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031820624 RMS 0.004214802 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10294 -0.01203 0.00694 0.00912 0.01579 Eigenvalues --- 0.01613 0.01996 0.02362 0.02757 0.03083 Eigenvalues --- 0.03398 0.03570 0.03666 0.03961 0.04290 Eigenvalues --- 0.04599 0.04830 0.05019 0.05391 0.06029 Eigenvalues --- 0.06734 0.07144 0.07762 0.09520 0.09789 Eigenvalues --- 0.10179 0.12254 0.14681 0.26730 0.29893 Eigenvalues --- 0.31169 0.38640 0.38717 0.38802 0.38868 Eigenvalues --- 0.40168 0.41052 0.42334 0.42633 0.43201 Eigenvalues --- 0.43426 0.65912 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D16 D7 1 -0.61903 -0.57372 -0.17883 -0.16938 0.15937 D13 D39 D10 A27 D37 1 -0.15671 0.14645 0.14179 0.12138 -0.11777 RFO step: Lambda0=2.653631408D-05 Lambda=-1.34217736D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08697410 RMS(Int)= 0.00408478 Iteration 2 RMS(Cart)= 0.00493975 RMS(Int)= 0.00099836 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00099833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08437 0.00139 0.00000 -0.00331 -0.00331 2.08106 R2 2.63468 0.00759 0.00000 0.00061 0.00083 2.63551 R3 2.55603 0.03182 0.00000 0.19769 0.19838 2.75441 R4 2.07992 -0.00012 0.00000 0.00541 0.00541 2.08533 R5 2.63950 -0.01417 0.00000 -0.07332 -0.07379 2.56571 R6 2.07490 0.00004 0.00000 0.00491 0.00491 2.07981 R7 3.93085 0.00536 0.00000 0.00054 0.00012 3.93096 R8 2.08163 -0.00037 0.00000 0.00219 0.00219 2.08382 R9 2.08179 -0.00030 0.00000 -0.00876 -0.00876 2.07303 R10 4.11041 -0.00392 0.00000 -0.04954 -0.04920 4.06121 R11 2.08301 -0.00086 0.00000 -0.00771 -0.00771 2.07530 R12 2.08030 -0.00212 0.00000 -0.00453 -0.00453 2.07577 R13 2.08321 -0.00213 0.00000 -0.00406 -0.00406 2.07915 R14 2.60566 0.00531 0.00000 -0.00457 -0.00495 2.60072 R15 2.08059 0.00082 0.00000 0.00313 0.00313 2.08372 R16 2.07849 0.00067 0.00000 0.00340 0.00340 2.08189 A1 2.05911 0.00030 0.00000 0.01697 0.01725 2.07636 A2 2.07920 0.00270 0.00000 0.00493 0.00517 2.08437 A3 2.13100 -0.00309 0.00000 -0.02503 -0.02589 2.10511 A4 2.07411 -0.00096 0.00000 -0.01980 -0.01897 2.05514 A5 2.09852 0.00258 0.00000 0.02350 0.02131 2.11983 A6 2.09024 -0.00152 0.00000 -0.00613 -0.00495 2.08530 A7 2.09797 -0.00171 0.00000 0.00135 0.00163 2.09960 A8 1.70512 0.00277 0.00000 -0.02174 -0.02372 1.68140 A9 2.10408 0.00099 0.00000 0.02667 0.02640 2.13047 A10 1.79341 -0.00065 0.00000 -0.02313 -0.02169 1.77171 A11 2.00517 0.00034 0.00000 -0.02574 -0.02559 1.97958 A12 1.57643 -0.00115 0.00000 0.04267 0.04255 1.61897 A13 2.09072 0.00205 0.00000 -0.01698 -0.01666 2.07405 A14 1.75356 -0.00434 0.00000 -0.02029 -0.02260 1.73095 A15 2.13943 -0.00076 0.00000 -0.03697 -0.03684 2.10259 A16 1.76222 0.00191 0.00000 0.04088 0.04200 1.80421 A17 1.98385 -0.00009 0.00000 0.04489 0.04413 2.02798 A18 1.53998 -0.00055 0.00000 0.00674 0.00660 1.54658 A19 1.57632 -0.00202 0.00000 -0.05257 -0.05131 1.52501 A20 1.64435 -0.00548 0.00000 -0.00794 -0.00655 1.63780 A21 1.87921 0.00486 0.00000 0.03287 0.02872 1.90794 A22 2.03388 -0.00127 0.00000 -0.03019 -0.03101 2.00287 A23 2.09494 -0.00023 0.00000 0.01949 0.02025 2.11518 A24 2.06579 0.00242 0.00000 0.01980 0.01980 2.08559 A25 1.93404 -0.00169 0.00000 -0.03507 -0.03927 1.89478 A26 1.51758 0.00339 0.00000 0.01999 0.02172 1.53930 A27 1.63490 -0.00109 0.00000 0.01822 0.02033 1.65523 A28 2.10282 -0.00151 0.00000 0.01709 0.01805 2.12088 A29 2.09005 0.00114 0.00000 0.00039 0.00045 2.09050 A30 2.00313 0.00016 0.00000 -0.01905 -0.01956 1.98356 D1 0.00873 -0.00008 0.00000 0.03589 0.03560 0.04433 D2 -2.91722 -0.00044 0.00000 0.04946 0.04961 -2.86761 D3 2.97040 -0.00031 0.00000 0.01656 0.01535 2.98575 D4 0.04445 -0.00067 0.00000 0.03012 0.02937 0.07381 D5 0.02679 0.00091 0.00000 -0.02909 -0.02897 -0.00218 D6 1.93255 0.00114 0.00000 0.00040 0.00048 1.93303 D7 -2.69882 -0.00255 0.00000 -0.01352 -0.01390 -2.71273 D8 -2.93288 0.00139 0.00000 -0.01068 -0.00981 -2.94269 D9 -1.02712 0.00162 0.00000 0.01881 0.01964 -1.00748 D10 0.62469 -0.00207 0.00000 0.00488 0.00525 0.62995 D11 2.97696 -0.00002 0.00000 -0.03737 -0.03826 2.93871 D12 1.06302 -0.00048 0.00000 0.00462 0.00287 1.06589 D13 -0.59426 -0.00098 0.00000 -0.03742 -0.03775 -0.63201 D14 0.05301 -0.00046 0.00000 -0.02204 -0.02236 0.03065 D15 -1.86093 -0.00091 0.00000 0.01995 0.01876 -1.84217 D16 2.76497 -0.00142 0.00000 -0.02209 -0.02185 2.74312 D17 -1.09681 -0.00140 0.00000 -0.15247 -0.15112 -1.24793 D18 3.06496 -0.00087 0.00000 -0.17326 -0.17229 2.89267 D19 1.06399 -0.00123 0.00000 -0.15456 -0.15376 0.91024 D20 3.03190 -0.00035 0.00000 -0.13888 -0.13864 2.89326 D21 0.91049 0.00017 0.00000 -0.15966 -0.15981 0.75068 D22 -1.09048 -0.00019 0.00000 -0.14096 -0.14128 -1.23176 D23 1.01354 -0.00034 0.00000 -0.12050 -0.12006 0.89348 D24 -1.10788 0.00018 0.00000 -0.14128 -0.14122 -1.24910 D25 -3.10884 -0.00017 0.00000 -0.12258 -0.12269 3.05165 D26 -1.40280 -0.00181 0.00000 -0.15513 -0.15453 -1.55733 D27 2.84469 -0.00012 0.00000 -0.12001 -0.11984 2.72485 D28 0.72309 -0.00183 0.00000 -0.14747 -0.14711 0.57597 D29 0.75089 -0.00046 0.00000 -0.16632 -0.16632 0.58457 D30 -1.28480 0.00122 0.00000 -0.13120 -0.13163 -1.41644 D31 2.87678 -0.00048 0.00000 -0.15867 -0.15891 2.71787 D32 2.73658 -0.00056 0.00000 -0.11709 -0.11658 2.62000 D33 0.70089 0.00112 0.00000 -0.08197 -0.08189 0.61899 D34 -1.42072 -0.00059 0.00000 -0.10943 -0.10917 -1.52988 D35 0.22495 -0.00377 0.00000 0.14784 0.14863 0.37358 D36 1.95413 -0.00134 0.00000 0.15809 0.15799 2.11212 D37 -1.64656 -0.00181 0.00000 0.14927 0.15027 -1.49629 D38 1.98779 -0.00321 0.00000 0.11282 0.11274 2.10053 D39 -2.56622 -0.00078 0.00000 0.12307 0.12209 -2.44412 D40 0.11628 -0.00124 0.00000 0.11426 0.11438 0.23066 D41 -1.60847 -0.00131 0.00000 0.12702 0.12768 -1.48079 D42 0.12070 0.00112 0.00000 0.13727 0.13704 0.25774 D43 2.80320 0.00065 0.00000 0.12845 0.12932 2.93253 Item Value Threshold Converged? Maximum Force 0.031821 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.332343 0.001800 NO RMS Displacement 0.087149 0.001200 NO Predicted change in Energy=-8.812388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220226 -1.486115 6.088868 2 1 0 1.492297 -2.422720 6.600234 3 6 0 2.136512 -0.434833 6.072297 4 1 0 3.121229 -0.604065 6.540729 5 6 0 1.759930 0.828216 5.746287 6 1 0 2.442592 1.673672 5.920846 7 6 0 -0.158599 -1.275716 5.665686 8 1 0 -0.898838 -2.060356 5.865186 9 6 0 -0.704670 0.283824 7.039832 10 1 0 -1.015083 -0.507335 7.735750 11 1 0 -1.507699 0.671849 6.395547 12 6 0 0.395783 1.068873 7.298162 13 1 0 0.395447 2.150449 7.083590 14 1 0 1.103300 0.775652 8.090098 15 1 0 0.998891 1.031450 4.974612 16 1 0 -0.388942 -0.590952 4.838588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101248 0.000000 3 C 1.394651 2.155325 0.000000 4 H 2.143830 2.442226 1.103510 0.000000 5 C 2.400994 3.371860 1.357715 2.129719 0.000000 6 H 3.392148 4.259702 2.135981 2.456194 1.100588 7 C 1.457569 2.216857 2.477893 3.460360 2.848471 8 H 2.206857 2.527673 3.449431 4.328750 3.927727 9 C 2.782488 3.513587 3.086245 3.959161 2.836173 10 H 2.943949 3.353365 3.564392 4.306566 3.666382 11 H 3.491767 4.314885 3.822239 4.803749 3.335174 12 C 2.944497 3.725677 2.606533 3.286408 2.080175 13 H 3.859317 4.727641 3.276843 3.913046 2.323465 14 H 3.022281 3.549732 2.569888 2.894166 2.434620 15 H 2.762008 3.849336 2.156172 3.103538 1.102708 16 H 2.225744 3.161934 2.815018 3.901122 2.730496 6 7 8 9 10 6 H 0.000000 7 C 3.940837 0.000000 8 H 5.011110 1.097002 0.000000 9 C 3.617882 2.149101 2.629196 0.000000 10 H 4.472828 2.368362 2.434009 1.098449 0.000000 11 H 4.102900 2.479068 2.849025 1.100237 1.851834 12 C 2.540120 2.910226 3.677165 1.376239 2.160198 13 H 2.402102 3.749137 4.570619 2.167132 3.078753 14 H 2.702924 3.417349 4.123316 2.147955 2.501832 15 H 1.841760 2.672150 3.735474 2.779604 3.748044 16 H 3.783833 1.098204 1.863611 2.389642 2.965230 11 12 13 14 15 11 H 0.000000 12 C 2.143732 0.000000 13 H 2.506317 1.102655 0.000000 14 H 3.114417 1.101690 1.845041 0.000000 15 H 2.903681 2.400838 2.462537 3.127712 0.000000 16 H 2.295736 3.069253 3.629129 3.829714 2.139339 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 1.135451 0.854147 -0.348100 2 1 0 1.599254 1.387638 -1.192507 3 6 0 1.350384 -0.517471 -0.215751 4 1 0 2.017478 -1.005914 -0.946603 5 6 0 0.574099 -1.281324 0.594990 6 1 0 0.630524 -2.379299 0.544390 7 6 0 0.122507 1.527632 0.454939 8 1 0 -0.155703 2.557775 0.200344 9 6 0 -1.599436 0.386658 -0.138127 10 1 0 -1.734037 1.108934 -0.954698 11 1 0 -2.160913 0.618453 0.779226 12 6 0 -1.220184 -0.911991 -0.390541 13 1 0 -1.658524 -1.758559 0.163560 14 1 0 -0.837367 -1.186437 -1.386458 15 1 0 0.184936 -0.906255 1.556156 16 1 0 -0.062578 1.217753 1.492132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3323280 3.8834643 2.4820598 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 142.1794932053 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994204 0.006790 0.005560 -0.107153 Ang= 12.34 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) = 0.121088236966 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.060128132 0.010203597 -0.020059624 2 1 -0.002452598 0.001039079 -0.003404200 3 6 0.002390468 -0.040542241 0.010967027 4 1 0.001083955 -0.000936105 -0.001009943 5 6 -0.012141680 0.036286167 -0.007167916 6 1 0.001208428 0.000158041 -0.000310346 7 6 0.064370302 -0.000739128 0.026747051 8 1 0.001707478 0.001349208 0.000439646 9 6 -0.007973706 -0.014878334 -0.009375485 10 1 0.001291674 -0.000861392 0.000820973 11 1 -0.000737339 0.000209732 0.000682778 12 6 0.014014751 0.011289798 -0.000217032 13 1 -0.002444808 -0.000803979 -0.001218535 14 1 -0.001618947 0.000234698 0.001827722 15 1 -0.000621620 -0.000512121 0.000609050 16 1 0.002051774 -0.001497020 0.000668835 ------------------------------------------------------------------- Cartesian Forces: Max 0.064370302 RMS 0.016468240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066617055 RMS 0.008672992 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10383 -0.01793 0.00706 0.00923 0.01572 Eigenvalues --- 0.01616 0.02002 0.02359 0.02792 0.03082 Eigenvalues --- 0.03420 0.03575 0.03688 0.03963 0.04489 Eigenvalues --- 0.04600 0.04818 0.04999 0.05428 0.06249 Eigenvalues --- 0.06723 0.07141 0.07766 0.09491 0.09791 Eigenvalues --- 0.10120 0.12226 0.14821 0.27980 0.29847 Eigenvalues --- 0.36871 0.38669 0.38729 0.38821 0.38868 Eigenvalues --- 0.40164 0.41249 0.42333 0.42888 0.43419 Eigenvalues --- 0.44086 0.65931 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D39 D13 1 0.61087 0.57620 0.17080 -0.16482 0.15995 D43 D7 D10 A27 R14 1 0.15744 -0.15672 -0.14210 -0.12875 -0.11361 RFO step: Lambda0=7.322013435D-04 Lambda=-2.58726100D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.06639541 RMS(Int)= 0.00268302 Iteration 2 RMS(Cart)= 0.00393460 RMS(Int)= 0.00103956 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00103954 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08106 -0.00307 0.00000 0.00213 0.00213 2.08319 R2 2.63551 -0.00619 0.00000 0.01601 0.01714 2.65265 R3 2.75441 -0.06662 0.00000 -0.18361 -0.18375 2.57065 R4 2.08533 0.00068 0.00000 -0.00322 -0.00322 2.08211 R5 2.56571 0.03475 0.00000 0.08412 0.08537 2.65108 R6 2.07981 0.00082 0.00000 -0.00225 -0.00225 2.07756 R7 3.93096 -0.00372 0.00000 0.12753 0.12668 4.05764 R8 2.08382 -0.00009 0.00000 -0.00324 -0.00324 2.08058 R9 2.07303 -0.00204 0.00000 0.00290 0.00290 2.07593 R10 4.06121 -0.00689 0.00000 -0.00926 -0.00945 4.05176 R11 2.07530 -0.00187 0.00000 0.00161 0.00161 2.07692 R12 2.07577 0.00078 0.00000 -0.00232 -0.00232 2.07345 R13 2.07915 0.00021 0.00000 -0.00348 -0.00348 2.07567 R14 2.60072 0.00934 0.00000 0.02707 0.02641 2.62713 R15 2.08372 -0.00055 0.00000 -0.00367 -0.00367 2.08004 R16 2.08189 0.00021 0.00000 -0.00206 -0.00206 2.07983 A1 2.07636 0.00023 0.00000 -0.01467 -0.01330 2.06306 A2 2.08437 -0.00429 0.00000 0.00349 0.00471 2.08908 A3 2.10511 0.00439 0.00000 0.01079 0.00823 2.11334 A4 2.05514 0.00278 0.00000 0.01947 0.01994 2.07508 A5 2.11983 -0.00565 0.00000 -0.02254 -0.02363 2.09620 A6 2.08530 0.00316 0.00000 0.00745 0.00792 2.09321 A7 2.09960 0.00408 0.00000 0.00977 0.01039 2.10998 A8 1.68140 -0.00186 0.00000 -0.01660 -0.01848 1.66292 A9 2.13047 -0.00418 0.00000 -0.01332 -0.01358 2.11689 A10 1.77171 -0.00013 0.00000 0.00354 0.00423 1.77594 A11 1.97958 0.00018 0.00000 0.00698 0.00682 1.98640 A12 1.61897 0.00152 0.00000 0.00467 0.00528 1.62425 A13 2.07405 -0.00498 0.00000 0.01142 0.01325 2.08730 A14 1.73095 0.01345 0.00000 0.05658 0.05531 1.78626 A15 2.10259 0.00152 0.00000 0.01447 0.01399 2.11658 A16 1.80421 -0.00496 0.00000 -0.03652 -0.03699 1.76722 A17 2.02798 0.00163 0.00000 -0.01232 -0.01432 2.01366 A18 1.54658 -0.00413 0.00000 -0.05640 -0.05599 1.49059 A19 1.52501 -0.00213 0.00000 -0.05884 -0.05652 1.46850 A20 1.63780 0.00408 0.00000 -0.01834 -0.01864 1.61916 A21 1.90794 -0.00201 0.00000 0.02420 0.02156 1.92950 A22 2.00287 0.00031 0.00000 -0.01860 -0.01992 1.98295 A23 2.11518 0.00170 0.00000 0.01532 0.01415 2.12933 A24 2.08559 -0.00186 0.00000 0.02229 0.02359 2.10918 A25 1.89478 -0.00865 0.00000 -0.09425 -0.09651 1.79827 A26 1.53930 0.00103 0.00000 0.03957 0.04086 1.58016 A27 1.65523 0.00799 0.00000 0.05145 0.04992 1.70515 A28 2.12088 0.00252 0.00000 -0.00269 -0.00168 2.11919 A29 2.09050 -0.00294 0.00000 -0.01478 -0.01404 2.07646 A30 1.98356 0.00074 0.00000 0.02470 0.02300 2.00656 D1 0.04433 0.00126 0.00000 0.02751 0.02735 0.07169 D2 -2.86761 -0.00065 0.00000 0.00466 0.00432 -2.86329 D3 2.98575 0.00263 0.00000 0.02566 0.02579 3.01154 D4 0.07381 0.00071 0.00000 0.00281 0.00275 0.07657 D5 -0.00218 -0.00033 0.00000 0.01649 0.01612 0.01394 D6 1.93303 0.00055 0.00000 0.01372 0.01361 1.94664 D7 -2.71273 0.00407 0.00000 -0.01581 -0.01605 -2.72877 D8 -2.94269 -0.00222 0.00000 0.02041 0.01974 -2.92295 D9 -1.00748 -0.00135 0.00000 0.01763 0.01723 -0.99025 D10 0.62995 0.00218 0.00000 -0.01190 -0.01242 0.61753 D11 2.93871 0.00225 0.00000 0.01501 0.01479 2.95350 D12 1.06589 0.00239 0.00000 0.01859 0.01874 1.08463 D13 -0.63201 0.00257 0.00000 0.02629 0.02662 -0.60538 D14 0.03065 0.00038 0.00000 -0.00968 -0.00997 0.02068 D15 -1.84217 0.00052 0.00000 -0.00610 -0.00602 -1.84819 D16 2.74312 0.00070 0.00000 0.00160 0.00186 2.74498 D17 -1.24793 0.00675 0.00000 -0.06930 -0.06818 -1.31611 D18 2.89267 0.00522 0.00000 -0.06458 -0.06362 2.82906 D19 0.91024 0.00437 0.00000 -0.09261 -0.09340 0.81684 D20 2.89326 0.00307 0.00000 -0.07533 -0.07444 2.81882 D21 0.75068 0.00153 0.00000 -0.07061 -0.06987 0.68080 D22 -1.23176 0.00068 0.00000 -0.09864 -0.09965 -1.33141 D23 0.89348 0.00252 0.00000 -0.08419 -0.08343 0.81005 D24 -1.24910 0.00099 0.00000 -0.07947 -0.07887 -1.32797 D25 3.05165 0.00014 0.00000 -0.10750 -0.10865 2.94300 D26 -1.55733 0.00295 0.00000 -0.09462 -0.09576 -1.65309 D27 2.72485 0.00283 0.00000 -0.07323 -0.07509 2.64976 D28 0.57597 0.00362 0.00000 -0.09682 -0.09913 0.47684 D29 0.58457 0.00103 0.00000 -0.07296 -0.07368 0.51089 D30 -1.41644 0.00092 0.00000 -0.05157 -0.05302 -1.46945 D31 2.71787 0.00170 0.00000 -0.07517 -0.07706 2.64082 D32 2.62000 0.00121 0.00000 -0.10335 -0.10229 2.51771 D33 0.61899 0.00109 0.00000 -0.08196 -0.08162 0.53737 D34 -1.52988 0.00188 0.00000 -0.10556 -0.10566 -1.63554 D35 0.37358 0.00582 0.00000 0.12027 0.11839 0.49197 D36 2.11212 0.00236 0.00000 0.10472 0.10392 2.21604 D37 -1.49629 0.00332 0.00000 0.12905 0.12812 -1.36817 D38 2.10053 0.00258 0.00000 0.06963 0.06812 2.16865 D39 -2.44412 -0.00089 0.00000 0.05408 0.05366 -2.39047 D40 0.23066 0.00008 0.00000 0.07841 0.07785 0.30851 D41 -1.48079 0.00303 0.00000 0.11493 0.11394 -1.36685 D42 0.25774 -0.00043 0.00000 0.09939 0.09947 0.35722 D43 2.93253 0.00054 0.00000 0.12372 0.12367 3.05620 Item Value Threshold Converged? Maximum Force 0.066617 0.000450 NO RMS Force 0.008673 0.000300 NO Maximum Displacement 0.273910 0.001800 NO RMS Displacement 0.066827 0.001200 NO Predicted change in Energy=-1.495477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195696 -1.495395 6.089207 2 1 0 1.470337 -2.427039 6.610593 3 6 0 2.137020 -0.454812 6.050050 4 1 0 3.137704 -0.625772 6.478283 5 6 0 1.735556 0.844603 5.705879 6 1 0 2.414357 1.699074 5.839244 7 6 0 -0.095060 -1.289403 5.712355 8 1 0 -0.855220 -2.048199 5.942926 9 6 0 -0.698975 0.313344 7.002180 10 1 0 -1.081060 -0.493685 7.639842 11 1 0 -1.435502 0.688850 6.278994 12 6 0 0.397977 1.084933 7.368300 13 1 0 0.403898 2.176720 7.228537 14 1 0 1.072263 0.713612 8.154925 15 1 0 0.940434 1.019994 4.964791 16 1 0 -0.347049 -0.604930 4.890208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102375 0.000000 3 C 1.403722 2.156004 0.000000 4 H 2.163104 2.458085 1.101806 0.000000 5 C 2.431867 3.404774 1.402892 2.173621 0.000000 6 H 3.428155 4.302436 2.181875 2.517242 1.099399 7 C 1.360331 2.133427 2.406815 3.387892 2.811614 8 H 2.129143 2.448982 3.391734 4.272394 3.890580 9 C 2.773956 3.516952 3.088605 3.984534 2.808838 10 H 2.931128 3.362564 3.589566 4.377743 3.669408 11 H 3.424930 4.273478 3.758097 4.762579 3.226194 12 C 2.988399 3.749403 2.670743 3.350335 2.147212 13 H 3.925486 4.765893 3.364150 3.986293 2.422052 14 H 3.026902 3.522373 2.632379 2.978443 2.540658 15 H 2.767065 3.856357 2.187386 3.134836 1.100996 16 H 2.147228 3.095593 2.745610 3.829611 2.665278 6 7 8 9 10 6 H 0.000000 7 C 3.904390 0.000000 8 H 4.974227 1.098535 0.000000 9 C 3.600764 2.144098 2.592936 0.000000 10 H 4.502031 2.306636 2.312367 1.097223 0.000000 11 H 4.004416 2.455880 2.817997 1.098396 1.837369 12 C 2.604030 2.936445 3.663156 1.390215 2.180211 13 H 2.490026 3.815989 4.592180 2.177093 3.083072 14 H 2.852145 3.367619 4.029359 2.150888 2.521840 15 H 1.843439 2.639017 3.687130 2.708868 3.678798 16 H 3.719471 1.099058 1.857277 2.329700 2.848093 11 12 13 14 15 11 H 0.000000 12 C 2.169128 0.000000 13 H 2.549271 1.100712 0.000000 14 H 3.131871 1.100600 1.856231 0.000000 15 H 2.735298 2.464819 2.598159 3.207523 0.000000 16 H 2.187995 3.090573 3.710698 3.796232 2.074500 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 1.301905 0.579564 -0.339240 2 1 0 1.872699 0.993882 -1.186451 3 6 0 1.201009 -0.815977 -0.226455 4 1 0 1.748513 -1.448970 -0.943070 5 6 0 0.232113 -1.385855 0.612942 6 1 0 0.021715 -2.464466 0.581214 7 6 0 0.531396 1.403209 0.421302 8 1 0 0.474561 2.472507 0.176044 9 6 0 -1.453137 0.755606 -0.067977 10 1 0 -1.417456 1.571150 -0.801129 11 1 0 -1.850831 1.059886 0.909637 12 6 0 -1.449798 -0.580621 -0.451622 13 1 0 -2.116307 -1.315965 0.024405 14 1 0 -1.119827 -0.842527 -1.468403 15 1 0 -0.060348 -0.903539 1.558474 16 1 0 0.266351 1.142489 1.455567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872937 3.8162504 2.4817946 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 142.1944688204 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992124 -0.007753 -0.004207 0.124945 Ang= -14.39 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) = 0.117983349394 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021335730 0.001232937 0.007541009 2 1 0.001568370 -0.000529845 -0.000826147 3 6 -0.007443883 0.023329376 -0.004550803 4 1 -0.001366522 0.000778667 -0.000883618 5 6 0.010648024 -0.021823165 0.007131961 6 1 0.000784283 -0.002562177 0.001096877 7 6 -0.018294983 -0.002000605 -0.010087037 8 1 -0.001865330 -0.000227305 -0.001330621 9 6 0.007355870 0.009050554 0.007545115 10 1 0.002948239 -0.001300200 0.002801547 11 1 -0.000583840 0.004160642 0.001427010 12 6 -0.013850166 -0.008218415 -0.005947641 13 1 0.001790530 -0.002790919 -0.005465671 14 1 -0.000361777 0.001269379 -0.000280335 15 1 -0.001198875 -0.000408743 0.003696672 16 1 -0.001465670 0.000039819 -0.001868316 ------------------------------------------------------------------- Cartesian Forces: Max 0.023329376 RMS 0.007670981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026133147 RMS 0.004495084 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10667 -0.01118 0.00721 0.00933 0.01586 Eigenvalues --- 0.01641 0.02016 0.02376 0.02787 0.03133 Eigenvalues --- 0.03415 0.03569 0.03673 0.03931 0.04451 Eigenvalues --- 0.04608 0.04818 0.05005 0.05407 0.06680 Eigenvalues --- 0.06985 0.07156 0.07742 0.09478 0.10007 Eigenvalues --- 0.10125 0.12228 0.14826 0.28234 0.30172 Eigenvalues --- 0.38603 0.38709 0.38789 0.38866 0.40028 Eigenvalues --- 0.40163 0.41609 0.42346 0.42915 0.43414 Eigenvalues --- 0.50737 0.65946 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D16 D13 1 0.61875 0.56954 0.18211 0.16740 0.16149 D7 D39 D10 A27 D37 1 -0.15763 -0.14783 -0.14118 -0.12350 0.11422 RFO step: Lambda0=1.807945059D-04 Lambda=-1.12972902D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08847320 RMS(Int)= 0.00441819 Iteration 2 RMS(Cart)= 0.00560526 RMS(Int)= 0.00154021 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00154019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08319 0.00045 0.00000 -0.00043 -0.00043 2.08275 R2 2.65265 -0.00148 0.00000 -0.00745 -0.00586 2.64679 R3 2.57065 0.02194 0.00000 0.02449 0.02464 2.59530 R4 2.08211 -0.00171 0.00000 0.00008 0.00008 2.08219 R5 2.65108 -0.02613 0.00000 -0.02354 -0.02208 2.62900 R6 2.07756 -0.00137 0.00000 -0.00034 -0.00034 2.07722 R7 4.05764 -0.00335 0.00000 -0.03460 -0.03535 4.02229 R8 2.08058 -0.00169 0.00000 0.00027 0.00027 2.08085 R9 2.07593 0.00117 0.00000 0.00046 0.00046 2.07639 R10 4.05176 0.00555 0.00000 0.01713 0.01666 4.06841 R11 2.07692 0.00176 0.00000 0.00076 0.00076 2.07768 R12 2.07345 0.00156 0.00000 0.00191 0.00191 2.07536 R13 2.07567 0.00087 0.00000 0.00185 0.00185 2.07751 R14 2.62713 -0.01417 0.00000 -0.00768 -0.00901 2.61811 R15 2.08004 -0.00206 0.00000 0.00038 0.00038 2.08042 R16 2.07983 -0.00085 0.00000 -0.00057 -0.00057 2.07927 A1 2.06306 -0.00120 0.00000 -0.00048 0.00057 2.06362 A2 2.08908 0.00118 0.00000 -0.00475 -0.00363 2.08545 A3 2.11334 0.00003 0.00000 0.00743 0.00511 2.11844 A4 2.07508 -0.00099 0.00000 -0.00642 -0.00603 2.06905 A5 2.09620 0.00283 0.00000 0.00982 0.00880 2.10500 A6 2.09321 -0.00181 0.00000 -0.00315 -0.00264 2.09057 A7 2.10998 -0.00238 0.00000 -0.00673 -0.00612 2.10387 A8 1.66292 0.00212 0.00000 0.03493 0.03173 1.69465 A9 2.11689 0.00129 0.00000 -0.00046 -0.00028 2.11660 A10 1.77594 0.00105 0.00000 -0.00220 -0.00041 1.77553 A11 1.98640 0.00149 0.00000 0.00659 0.00621 1.99260 A12 1.62425 -0.00422 0.00000 -0.03370 -0.03306 1.59119 A13 2.08730 0.00244 0.00000 -0.00406 -0.00268 2.08462 A14 1.78626 -0.00650 0.00000 -0.01971 -0.02246 1.76380 A15 2.11658 -0.00050 0.00000 0.00441 0.00353 2.12011 A16 1.76722 0.00290 0.00000 0.00272 0.00398 1.77120 A17 2.01366 -0.00144 0.00000 -0.00220 -0.00244 2.01122 A18 1.49059 0.00233 0.00000 0.02433 0.02498 1.51558 A19 1.46850 0.00405 0.00000 0.03960 0.04369 1.51219 A20 1.61916 0.00011 0.00000 -0.01118 -0.00952 1.60964 A21 1.92950 -0.00206 0.00000 0.00260 -0.00424 1.92526 A22 1.98295 0.00216 0.00000 0.01852 0.01825 2.00120 A23 2.12933 -0.00235 0.00000 -0.01204 -0.01315 2.11618 A24 2.10918 -0.00033 0.00000 -0.01585 -0.01435 2.09483 A25 1.79827 0.00791 0.00000 0.07471 0.06827 1.86654 A26 1.58016 -0.00314 0.00000 -0.02646 -0.02259 1.55757 A27 1.70515 -0.00566 0.00000 -0.04867 -0.04753 1.65762 A28 2.11919 -0.00132 0.00000 -0.01035 -0.00946 2.10973 A29 2.07646 0.00061 0.00000 0.00798 0.00921 2.08567 A30 2.00656 0.00086 0.00000 0.00009 -0.00137 2.00519 D1 0.07169 -0.00074 0.00000 -0.03440 -0.03450 0.03719 D2 -2.86329 -0.00069 0.00000 -0.03534 -0.03486 -2.89815 D3 3.01154 -0.00057 0.00000 -0.02259 -0.02307 2.98847 D4 0.07657 -0.00051 0.00000 -0.02353 -0.02343 0.05314 D5 0.01394 0.00068 0.00000 0.00026 0.00041 0.01435 D6 1.94664 0.00087 0.00000 -0.01182 -0.01117 1.93547 D7 -2.72877 -0.00047 0.00000 0.00618 0.00559 -2.72319 D8 -2.92295 0.00078 0.00000 -0.01224 -0.01166 -2.93460 D9 -0.99025 0.00097 0.00000 -0.02431 -0.02323 -1.01348 D10 0.61753 -0.00038 0.00000 -0.00632 -0.00648 0.61105 D11 2.95350 -0.00039 0.00000 0.00694 0.00589 2.95939 D12 1.08463 -0.00237 0.00000 -0.01139 -0.01264 1.07200 D13 -0.60538 0.00109 0.00000 0.00676 0.00676 -0.59862 D14 0.02068 -0.00044 0.00000 0.00636 0.00591 0.02659 D15 -1.84819 -0.00242 0.00000 -0.01197 -0.01262 -1.86081 D16 2.74498 0.00104 0.00000 0.00617 0.00678 2.75176 D17 -1.31611 -0.00185 0.00000 0.14393 0.14531 -1.17080 D18 2.82906 -0.00086 0.00000 0.15025 0.15095 2.98000 D19 0.81684 -0.00082 0.00000 0.15785 0.15745 0.97429 D20 2.81882 -0.00027 0.00000 0.14076 0.14175 2.96057 D21 0.68080 0.00073 0.00000 0.14709 0.14739 0.82819 D22 -1.33141 0.00077 0.00000 0.15468 0.15389 -1.17753 D23 0.81005 -0.00090 0.00000 0.14289 0.14356 0.95361 D24 -1.32797 0.00010 0.00000 0.14921 0.14920 -1.17877 D25 2.94300 0.00014 0.00000 0.15680 0.15570 3.09870 D26 -1.65309 0.00016 0.00000 0.15927 0.15766 -1.49543 D27 2.64976 -0.00203 0.00000 0.13931 0.13817 2.78793 D28 0.47684 -0.00107 0.00000 0.16160 0.15993 0.63677 D29 0.51089 0.00147 0.00000 0.14827 0.14773 0.65861 D30 -1.46945 -0.00073 0.00000 0.12831 0.12824 -1.34121 D31 2.64082 0.00024 0.00000 0.15060 0.14999 2.79081 D32 2.51771 0.00044 0.00000 0.15046 0.15006 2.66778 D33 0.53737 -0.00176 0.00000 0.13051 0.13058 0.66795 D34 -1.63554 -0.00079 0.00000 0.15280 0.15233 -1.48321 D35 0.49197 -0.00493 0.00000 -0.17670 -0.17868 0.31329 D36 2.21604 -0.00402 0.00000 -0.16345 -0.16510 2.05094 D37 -1.36817 -0.00342 0.00000 -0.16921 -0.16951 -1.53768 D38 2.16865 -0.00225 0.00000 -0.13041 -0.13246 2.03619 D39 -2.39047 -0.00134 0.00000 -0.11716 -0.11888 -2.50935 D40 0.30851 -0.00074 0.00000 -0.12292 -0.12330 0.18522 D41 -1.36685 -0.00337 0.00000 -0.15512 -0.15546 -1.52231 D42 0.35722 -0.00246 0.00000 -0.14187 -0.14188 0.21534 D43 3.05620 -0.00186 0.00000 -0.14763 -0.14630 2.90990 Item Value Threshold Converged? Maximum Force 0.026133 0.000450 NO RMS Force 0.004495 0.000300 NO Maximum Displacement 0.342073 0.001800 NO RMS Displacement 0.087755 0.001200 NO Predicted change in Energy=-6.788752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182858 -1.498427 6.061696 2 1 0 1.440167 -2.454697 6.545500 3 6 0 2.136581 -0.472737 6.072214 4 1 0 3.118526 -0.671443 6.530878 5 6 0 1.778577 0.830789 5.743401 6 1 0 2.477260 1.661983 5.914392 7 6 0 -0.112759 -1.266176 5.669793 8 1 0 -0.878779 -2.031566 5.856077 9 6 0 -0.695550 0.270747 7.060208 10 1 0 -0.951727 -0.542598 7.752278 11 1 0 -1.521882 0.601154 6.414740 12 6 0 0.369518 1.120193 7.312266 13 1 0 0.315949 2.187454 7.047520 14 1 0 1.075781 0.878487 8.120617 15 1 0 1.008988 1.037816 4.983549 16 1 0 -0.351132 -0.549086 4.871185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102146 0.000000 3 C 1.400622 2.153406 0.000000 4 H 2.156582 2.448897 1.101849 0.000000 5 C 2.425168 3.398867 1.391209 2.161546 0.000000 6 H 3.418387 4.291959 2.167487 2.497229 1.099218 7 C 1.373372 2.142667 2.418888 3.396524 2.824859 8 H 2.139360 2.455983 3.401332 4.275948 3.907340 9 C 2.766843 3.500608 3.090286 3.964226 2.858135 10 H 2.885850 3.291443 3.516411 4.251515 3.657368 11 H 3.442164 4.257823 3.828174 4.813146 3.375864 12 C 3.013738 3.809732 2.682847 3.373066 2.128507 13 H 3.912684 4.802651 3.367868 4.036663 2.383390 14 H 3.146481 3.704577 2.673399 3.017012 2.479386 15 H 2.761369 3.850097 2.176793 3.125051 1.101137 16 H 2.161409 3.105388 2.763516 3.848127 2.683371 6 7 8 9 10 6 H 0.000000 7 C 3.916904 0.000000 8 H 4.990862 1.098777 0.000000 9 C 3.648994 2.152912 2.604640 0.000000 10 H 4.471683 2.358851 2.412038 1.098234 0.000000 11 H 4.167594 2.455095 2.767110 1.099373 1.849933 12 C 2.586535 2.936845 3.689487 1.385447 2.168910 13 H 2.496270 3.742924 4.543901 2.167270 3.091418 14 H 2.728633 3.466806 4.173350 2.152075 2.503186 15 H 1.847126 2.652852 3.707570 2.793987 3.742723 16 H 3.738571 1.099461 1.856386 2.362747 2.943035 11 12 13 14 15 11 H 0.000000 12 C 2.156930 0.000000 13 H 2.508861 1.100912 0.000000 14 H 3.120061 1.100300 1.855337 0.000000 15 H 2.940116 2.416326 2.462103 3.141822 0.000000 16 H 2.253057 3.043798 3.559506 3.825292 2.093039 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 1.289609 0.620176 -0.323233 2 1 0 1.867172 1.071645 -1.146229 3 6 0 1.222447 -0.776880 -0.249322 4 1 0 1.777149 -1.370819 -0.993375 5 6 0 0.290252 -1.398590 0.575270 6 1 0 0.120010 -2.482463 0.508056 7 6 0 0.486629 1.416894 0.455622 8 1 0 0.420043 2.492122 0.239381 9 6 0 -1.468486 0.738488 -0.137941 10 1 0 -1.396443 1.458114 -0.964419 11 1 0 -1.931026 1.135518 0.776961 12 6 0 -1.453467 -0.627179 -0.370726 13 1 0 -2.067243 -1.310566 0.236126 14 1 0 -1.193441 -1.003397 -1.371479 15 1 0 -0.007872 -0.954245 1.537654 16 1 0 0.209749 1.126632 1.479292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723960 3.8177798 2.4536528 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 142.0589470197 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.001315 -0.001812 -0.013465 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113539190774 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004634754 0.000360739 0.002511312 2 1 0.000819279 -0.000283185 -0.000441692 3 6 -0.003606790 0.013262184 -0.001352621 4 1 -0.000421864 0.000332740 -0.000821790 5 6 0.006292121 -0.011669684 0.001535215 6 1 0.000352813 -0.001373974 0.000809583 7 6 -0.004057314 -0.002344449 -0.004229490 8 1 -0.001211745 0.000480999 -0.000675636 9 6 0.004553566 0.006593101 0.003695786 10 1 0.002172599 -0.000873400 0.000469598 11 1 -0.000184698 0.000934202 0.000433973 12 6 -0.008471699 -0.004378442 -0.000587648 13 1 0.000697264 -0.001813346 -0.002869537 14 1 -0.000128999 0.000507696 -0.000462484 15 1 -0.000794096 -0.000235648 0.002102191 16 1 -0.000645190 0.000500467 -0.000116759 ------------------------------------------------------------------- Cartesian Forces: Max 0.013262184 RMS 0.003644580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013765950 RMS 0.002033535 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10515 0.00139 0.00668 0.00914 0.01548 Eigenvalues --- 0.01633 0.02050 0.02373 0.02705 0.03149 Eigenvalues --- 0.03395 0.03572 0.03663 0.03958 0.04395 Eigenvalues --- 0.04596 0.04815 0.05012 0.05406 0.06647 Eigenvalues --- 0.07074 0.07228 0.07754 0.09513 0.10133 Eigenvalues --- 0.10185 0.12417 0.14831 0.28215 0.30539 Eigenvalues --- 0.38612 0.38711 0.38792 0.38865 0.40162 Eigenvalues --- 0.40185 0.41669 0.42346 0.42899 0.43434 Eigenvalues --- 0.53276 0.66341 Eigenvectors required to have negative eigenvalues: R7 R10 D16 D43 D13 1 0.61063 0.57334 0.17092 0.17089 0.16680 D39 D7 D10 R14 A27 1 -0.15923 -0.15317 -0.14048 -0.12277 -0.11959 RFO step: Lambda0=1.683467319D-04 Lambda=-2.49117689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06172049 RMS(Int)= 0.00221412 Iteration 2 RMS(Cart)= 0.00268713 RMS(Int)= 0.00067523 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00067522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08275 0.00024 0.00000 0.00053 0.00053 2.08328 R2 2.64679 0.00036 0.00000 0.00081 0.00134 2.64813 R3 2.59530 0.00558 0.00000 -0.00442 -0.00447 2.59083 R4 2.08219 -0.00078 0.00000 0.00033 0.00033 2.08252 R5 2.62900 -0.01377 0.00000 -0.03454 -0.03396 2.59505 R6 2.07722 -0.00069 0.00000 -0.00050 -0.00050 2.07672 R7 4.02229 -0.00027 0.00000 -0.03222 -0.03255 3.98974 R8 2.08085 -0.00094 0.00000 -0.00018 -0.00018 2.08066 R9 2.07639 0.00040 0.00000 0.00059 0.00059 2.07697 R10 4.06841 0.00218 0.00000 -0.03689 -0.03696 4.03145 R11 2.07768 0.00055 0.00000 0.00159 0.00159 2.07927 R12 2.07536 0.00044 0.00000 0.00193 0.00193 2.07729 R13 2.07751 0.00016 0.00000 0.00075 0.00075 2.07826 R14 2.61811 -0.00857 0.00000 -0.02554 -0.02599 2.59212 R15 2.08042 -0.00110 0.00000 -0.00074 -0.00074 2.07968 R16 2.07927 -0.00053 0.00000 -0.00121 -0.00121 2.07806 A1 2.06362 -0.00050 0.00000 -0.00427 -0.00408 2.05954 A2 2.08545 0.00073 0.00000 0.00534 0.00561 2.09106 A3 2.11844 -0.00021 0.00000 0.00308 0.00229 2.12073 A4 2.06905 -0.00027 0.00000 -0.00491 -0.00521 2.06383 A5 2.10500 0.00114 0.00000 0.00977 0.00943 2.11443 A6 2.09057 -0.00079 0.00000 0.00269 0.00248 2.09306 A7 2.10387 -0.00096 0.00000 -0.00155 -0.00155 2.10232 A8 1.69465 0.00083 0.00000 0.02782 0.02611 1.72077 A9 2.11660 0.00046 0.00000 -0.00282 -0.00240 2.11421 A10 1.77553 0.00040 0.00000 -0.00018 0.00084 1.77636 A11 1.99260 0.00082 0.00000 0.00561 0.00539 1.99800 A12 1.59119 -0.00205 0.00000 -0.03317 -0.03294 1.55825 A13 2.08462 0.00134 0.00000 0.01062 0.01106 2.09568 A14 1.76380 -0.00256 0.00000 -0.00566 -0.00659 1.75721 A15 2.12011 -0.00015 0.00000 0.00261 0.00230 2.12241 A16 1.77120 0.00092 0.00000 -0.00528 -0.00460 1.76660 A17 2.01122 -0.00073 0.00000 -0.01233 -0.01236 1.99886 A18 1.51558 0.00042 0.00000 0.00746 0.00752 1.52310 A19 1.51219 0.00129 0.00000 0.01753 0.01927 1.53146 A20 1.60964 -0.00057 0.00000 -0.02292 -0.02223 1.58741 A21 1.92526 -0.00055 0.00000 0.01098 0.00819 1.93345 A22 2.00120 0.00082 0.00000 0.00360 0.00361 2.00481 A23 2.11618 -0.00103 0.00000 -0.00964 -0.00997 2.10621 A24 2.09483 0.00023 0.00000 0.00379 0.00435 2.09918 A25 1.86654 0.00263 0.00000 0.03221 0.02917 1.89571 A26 1.55757 -0.00113 0.00000 -0.01343 -0.01157 1.54599 A27 1.65762 -0.00231 0.00000 -0.02333 -0.02267 1.63494 A28 2.10973 -0.00051 0.00000 -0.00893 -0.00879 2.10094 A29 2.08567 0.00036 0.00000 0.00648 0.00707 2.09274 A30 2.00519 0.00042 0.00000 0.00336 0.00294 2.00814 D1 0.03719 -0.00018 0.00000 -0.00917 -0.00923 0.02796 D2 -2.89815 -0.00055 0.00000 -0.05087 -0.05041 -2.94855 D3 2.98847 0.00008 0.00000 0.01630 0.01587 3.00434 D4 0.05314 -0.00029 0.00000 -0.02541 -0.02531 0.02783 D5 0.01435 0.00060 0.00000 0.03667 0.03679 0.05114 D6 1.93547 0.00056 0.00000 0.03083 0.03125 1.96672 D7 -2.72319 -0.00058 0.00000 0.03681 0.03663 -2.68656 D8 -2.93460 0.00047 0.00000 0.01192 0.01229 -2.92232 D9 -1.01348 0.00043 0.00000 0.00608 0.00674 -1.00674 D10 0.61105 -0.00071 0.00000 0.01206 0.01213 0.62318 D11 2.95939 -0.00007 0.00000 -0.00020 -0.00085 2.95854 D12 1.07200 -0.00079 0.00000 -0.01790 -0.01878 1.05322 D13 -0.59862 0.00104 0.00000 0.00460 0.00451 -0.59411 D14 0.02659 -0.00050 0.00000 -0.04154 -0.04182 -0.01523 D15 -1.86081 -0.00122 0.00000 -0.05924 -0.05975 -1.92056 D16 2.75176 0.00060 0.00000 -0.03674 -0.03647 2.71530 D17 -1.17080 -0.00048 0.00000 0.11264 0.11275 -1.05804 D18 2.98000 -0.00001 0.00000 0.12116 0.12117 3.10118 D19 0.97429 -0.00026 0.00000 0.11960 0.11941 1.09369 D20 2.96057 0.00015 0.00000 0.10515 0.10525 3.06582 D21 0.82819 0.00062 0.00000 0.11367 0.11367 0.94186 D22 -1.17753 0.00036 0.00000 0.11211 0.11190 -1.06563 D23 0.95361 -0.00026 0.00000 0.10732 0.10725 1.06086 D24 -1.17877 0.00022 0.00000 0.11583 0.11567 -1.06310 D25 3.09870 -0.00004 0.00000 0.11427 0.11390 -3.07059 D26 -1.49543 0.00010 0.00000 0.09478 0.09415 -1.40128 D27 2.78793 -0.00077 0.00000 0.08982 0.08946 2.87739 D28 0.63677 -0.00059 0.00000 0.09319 0.09273 0.72950 D29 0.65861 0.00094 0.00000 0.10225 0.10202 0.76063 D30 -1.34121 0.00007 0.00000 0.09729 0.09733 -1.24388 D31 2.79081 0.00025 0.00000 0.10067 0.10061 2.89142 D32 2.66778 0.00031 0.00000 0.09097 0.09072 2.75850 D33 0.66795 -0.00056 0.00000 0.08601 0.08604 0.75399 D34 -1.48321 -0.00038 0.00000 0.08938 0.08931 -1.39390 D35 0.31329 -0.00220 0.00000 -0.12106 -0.12200 0.19129 D36 2.05094 -0.00207 0.00000 -0.12012 -0.12097 1.92997 D37 -1.53768 -0.00127 0.00000 -0.11691 -0.11706 -1.65474 D38 2.03619 -0.00142 0.00000 -0.09612 -0.09700 1.93919 D39 -2.50935 -0.00130 0.00000 -0.09518 -0.09596 -2.60531 D40 0.18522 -0.00050 0.00000 -0.09197 -0.09205 0.09316 D41 -1.52231 -0.00121 0.00000 -0.10156 -0.10171 -1.62401 D42 0.21534 -0.00108 0.00000 -0.10061 -0.10067 0.11467 D43 2.90990 -0.00028 0.00000 -0.09740 -0.09676 2.81314 Item Value Threshold Converged? Maximum Force 0.013766 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 0.254706 0.001800 NO RMS Displacement 0.061542 0.001200 NO Predicted change in Energy=-1.560363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167170 -1.497279 6.046734 2 1 0 1.428736 -2.477128 6.478960 3 6 0 2.129784 -0.479919 6.092376 4 1 0 3.112966 -0.711514 6.533022 5 6 0 1.806327 0.818386 5.783242 6 1 0 2.516268 1.632530 5.985351 7 6 0 -0.124306 -1.245002 5.661885 8 1 0 -0.905945 -1.999569 5.828198 9 6 0 -0.676857 0.245509 7.084647 10 1 0 -0.848357 -0.567223 7.804656 11 1 0 -1.554086 0.521988 6.481719 12 6 0 0.344246 1.142150 7.271530 13 1 0 0.247825 2.178060 6.912735 14 1 0 1.053850 1.000190 8.099519 15 1 0 1.053965 1.049797 5.013379 16 1 0 -0.359208 -0.509083 4.878359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102425 0.000000 3 C 1.401331 2.151687 0.000000 4 H 2.154072 2.440685 1.102022 0.000000 5 C 2.416661 3.389249 1.373239 2.147108 0.000000 6 H 3.408745 4.279681 2.150179 2.480028 1.098952 7 C 1.371007 2.144222 2.419007 3.394616 2.828363 8 H 2.144261 2.470282 3.405110 4.278727 3.911433 9 C 2.741351 3.494729 3.063997 3.947523 2.861475 10 H 2.831544 3.254283 3.436401 4.162926 3.612946 11 H 3.416414 4.229886 3.837487 4.827581 3.445010 12 C 3.023890 3.860499 2.685081 3.412811 2.111280 13 H 3.886292 4.822187 3.358514 4.086913 2.356565 14 H 3.234829 3.854671 2.716059 3.102226 2.442214 15 H 2.751042 3.837653 2.159087 3.106609 1.101040 16 H 2.161356 3.103525 2.769435 3.851608 2.696392 6 7 8 9 10 6 H 0.000000 7 C 3.918859 0.000000 8 H 4.992833 1.099086 0.000000 9 C 3.650798 2.133351 2.582928 0.000000 10 H 4.412425 2.361166 2.441581 1.099255 0.000000 11 H 4.248231 2.416331 2.684292 1.099770 1.853267 12 C 2.571461 2.917018 3.676490 1.371692 2.151391 13 H 2.510673 3.663395 4.467660 2.149265 3.087672 14 H 2.647305 3.517243 4.242434 2.143561 2.482362 15 H 1.850038 2.659884 3.715348 2.816518 3.744972 16 H 3.752373 1.100303 1.850043 2.353298 2.967467 11 12 13 14 15 11 H 0.000000 12 C 2.147572 0.000000 13 H 2.485001 1.100519 0.000000 14 H 3.106007 1.099661 1.856208 0.000000 15 H 3.039167 2.368856 2.351679 3.086538 0.000000 16 H 2.249800 2.991435 3.424604 3.827598 2.108411 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 1.285792 0.633549 -0.302305 2 1 0 1.904599 1.097135 -1.088122 3 6 0 1.220273 -0.765490 -0.256207 4 1 0 1.810128 -1.339701 -0.988877 5 6 0 0.304249 -1.407819 0.540097 6 1 0 0.143803 -2.490620 0.442655 7 6 0 0.463050 1.415138 0.467030 8 1 0 0.384462 2.493388 0.269063 9 6 0 -1.451132 0.733266 -0.182697 10 1 0 -1.336857 1.384497 -1.060877 11 1 0 -1.934440 1.206670 0.684365 12 6 0 -1.460704 -0.631502 -0.320006 13 1 0 -2.041649 -1.256649 0.374857 14 1 0 -1.265668 -1.085041 -1.302615 15 1 0 -0.000308 -0.987065 1.510921 16 1 0 0.166760 1.114533 1.483158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4008335 3.8634586 2.4572268 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 142.3447981148 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000767 0.001155 -0.002446 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) = 0.112475975124 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007698595 -0.002423759 0.002174537 2 1 -0.000106660 0.000176724 0.000714726 3 6 0.002771568 -0.006468567 0.000729917 4 1 -0.000323025 0.000084879 0.000846359 5 6 0.002084483 0.005789203 -0.004631045 6 1 0.000386783 -0.000082981 0.000273156 7 6 -0.007020486 -0.001768053 -0.005948343 8 1 -0.000271010 -0.000375340 -0.000528100 9 6 -0.007947109 -0.003718185 0.002783535 10 1 0.000612316 -0.000600675 0.000581816 11 1 -0.000580819 0.000536353 0.000120623 12 6 0.002227023 0.006921113 0.003590811 13 1 0.000364766 0.000229465 -0.000829441 14 1 0.000762504 0.000287724 -0.000106888 15 1 -0.000744765 0.000553970 0.000287005 16 1 0.000085838 0.000858130 -0.000058669 ------------------------------------------------------------------- Cartesian Forces: Max 0.007947109 RMS 0.002974109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009235111 RMS 0.001758835 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10621 -0.00143 0.00766 0.00863 0.01495 Eigenvalues --- 0.01649 0.02051 0.02365 0.02709 0.03173 Eigenvalues --- 0.03383 0.03579 0.03650 0.04078 0.04375 Eigenvalues --- 0.04580 0.04743 0.05033 0.05416 0.06763 Eigenvalues --- 0.07130 0.07605 0.07999 0.09672 0.10213 Eigenvalues --- 0.10331 0.12429 0.14843 0.28244 0.31753 Eigenvalues --- 0.38613 0.38711 0.38793 0.38867 0.40162 Eigenvalues --- 0.40235 0.41691 0.42362 0.42966 0.43518 Eigenvalues --- 0.54070 0.66600 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 D13 1 0.62169 0.55432 0.17416 -0.17325 0.16402 D16 D7 D10 R14 A27 1 0.14759 -0.14262 -0.13695 -0.12880 -0.11622 RFO step: Lambda0=1.042004997D-04 Lambda=-3.31190112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10325770 RMS(Int)= 0.00795584 Iteration 2 RMS(Cart)= 0.00898999 RMS(Int)= 0.00199436 Iteration 3 RMS(Cart)= 0.00004968 RMS(Int)= 0.00199388 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00199388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08328 0.00010 0.00000 -0.00320 -0.00320 2.08008 R2 2.64813 0.00118 0.00000 -0.01481 -0.01315 2.63498 R3 2.59083 0.00918 0.00000 0.06834 0.06811 2.65894 R4 2.08252 0.00003 0.00000 -0.00162 -0.00162 2.08090 R5 2.59505 0.00738 0.00000 0.06658 0.06850 2.66355 R6 2.07672 0.00024 0.00000 0.00081 0.00081 2.07753 R7 3.98974 0.00396 0.00000 -0.01987 -0.02051 3.96924 R8 2.08066 0.00042 0.00000 -0.00232 -0.00232 2.07834 R9 2.07697 0.00037 0.00000 -0.00357 -0.00357 2.07340 R10 4.03145 0.00490 0.00000 -0.02218 -0.02265 4.00879 R11 2.07927 0.00060 0.00000 -0.00086 -0.00086 2.07841 R12 2.07729 0.00073 0.00000 -0.00075 -0.00075 2.07654 R13 2.07826 0.00053 0.00000 -0.00109 -0.00109 2.07717 R14 2.59212 0.00924 0.00000 0.07045 0.06877 2.66089 R15 2.07968 0.00045 0.00000 -0.00056 -0.00056 2.07912 R16 2.07806 0.00037 0.00000 -0.00143 -0.00143 2.07663 A1 2.05954 -0.00025 0.00000 0.01976 0.02112 2.08066 A2 2.09106 -0.00023 0.00000 -0.00986 -0.00854 2.08252 A3 2.12073 0.00048 0.00000 -0.00962 -0.01245 2.10829 A4 2.06383 -0.00012 0.00000 0.01109 0.01121 2.07504 A5 2.11443 0.00009 0.00000 0.00241 0.00169 2.11612 A6 2.09306 0.00000 0.00000 -0.01139 -0.01099 2.08207 A7 2.10232 0.00000 0.00000 -0.02961 -0.02900 2.07332 A8 1.72077 -0.00017 0.00000 0.03035 0.02716 1.74793 A9 2.11421 0.00014 0.00000 0.02125 0.02069 2.13490 A10 1.77636 -0.00007 0.00000 -0.02747 -0.02508 1.75128 A11 1.99800 0.00004 0.00000 0.00041 0.00046 1.99845 A12 1.55825 -0.00022 0.00000 0.01980 0.01916 1.57741 A13 2.09568 -0.00002 0.00000 -0.01536 -0.01343 2.08225 A14 1.75721 -0.00039 0.00000 -0.02316 -0.02773 1.72948 A15 2.12241 0.00006 0.00000 -0.03110 -0.03207 2.09034 A16 1.76660 0.00017 0.00000 0.02578 0.02772 1.79431 A17 1.99886 0.00001 0.00000 0.03597 0.03487 2.03372 A18 1.52310 0.00014 0.00000 0.02886 0.02966 1.55276 A19 1.53146 0.00054 0.00000 0.05996 0.06458 1.59605 A20 1.58741 0.00045 0.00000 -0.01399 -0.01129 1.57612 A21 1.93345 -0.00087 0.00000 -0.01568 -0.02486 1.90859 A22 2.00481 0.00024 0.00000 0.01362 0.01314 2.01795 A23 2.10621 -0.00005 0.00000 -0.01406 -0.01447 2.09173 A24 2.09918 -0.00020 0.00000 -0.00958 -0.00825 2.09093 A25 1.89571 0.00063 0.00000 0.04130 0.03208 1.92780 A26 1.54599 -0.00030 0.00000 0.03543 0.03987 1.58586 A27 1.63494 -0.00089 0.00000 -0.06178 -0.05843 1.57651 A28 2.10094 0.00026 0.00000 -0.01295 -0.01354 2.08740 A29 2.09274 0.00008 0.00000 0.00374 0.00498 2.09772 A30 2.00814 -0.00014 0.00000 0.00214 0.00226 2.01040 D1 0.02796 -0.00017 0.00000 0.00597 0.00559 0.03355 D2 -2.94855 0.00000 0.00000 -0.00756 -0.00730 -2.95585 D3 3.00434 -0.00024 0.00000 0.00711 0.00580 3.01014 D4 0.02783 -0.00007 0.00000 -0.00642 -0.00709 0.02074 D5 0.05114 -0.00042 0.00000 -0.05773 -0.05754 -0.00640 D6 1.96672 -0.00049 0.00000 -0.04822 -0.04770 1.91902 D7 -2.68656 -0.00055 0.00000 -0.03526 -0.03627 -2.72283 D8 -2.92232 -0.00034 0.00000 -0.06163 -0.06051 -2.98282 D9 -1.00674 -0.00041 0.00000 -0.05213 -0.05066 -1.05740 D10 0.62318 -0.00048 0.00000 -0.03916 -0.03924 0.58394 D11 2.95854 -0.00002 0.00000 -0.04997 -0.05141 2.90713 D12 1.05322 0.00018 0.00000 -0.02627 -0.02837 1.02485 D13 -0.59411 0.00052 0.00000 -0.07268 -0.07334 -0.66745 D14 -0.01523 0.00016 0.00000 -0.06585 -0.06644 -0.08167 D15 -1.92056 0.00036 0.00000 -0.04215 -0.04339 -1.96395 D16 2.71530 0.00070 0.00000 -0.08856 -0.08836 2.62693 D17 -1.05804 0.00033 0.00000 0.18186 0.18262 -0.87542 D18 3.10118 0.00005 0.00000 0.17485 0.17383 -3.00818 D19 1.09369 0.00022 0.00000 0.17077 0.17076 1.26445 D20 3.06582 0.00042 0.00000 0.21171 0.21250 -3.00486 D21 0.94186 0.00013 0.00000 0.20469 0.20371 1.14557 D22 -1.06563 0.00030 0.00000 0.20061 0.20064 -0.86499 D23 1.06086 0.00043 0.00000 0.20912 0.21013 1.27099 D24 -1.06310 0.00015 0.00000 0.20211 0.20134 -0.86177 D25 -3.07059 0.00031 0.00000 0.19803 0.19827 -2.87232 D26 -1.40128 0.00033 0.00000 0.20035 0.19897 -1.20231 D27 2.87739 0.00010 0.00000 0.18621 0.18523 3.06262 D28 0.72950 0.00034 0.00000 0.20745 0.20532 0.93482 D29 0.76063 0.00023 0.00000 0.18456 0.18388 0.94451 D30 -1.24388 0.00000 0.00000 0.17043 0.17014 -1.07374 D31 2.89142 0.00024 0.00000 0.19166 0.19023 3.08165 D32 2.75850 0.00027 0.00000 0.22790 0.22799 2.98649 D33 0.75399 0.00004 0.00000 0.21376 0.21424 0.96823 D34 -1.39390 0.00028 0.00000 0.23500 0.23434 -1.15956 D35 0.19129 -0.00062 0.00000 -0.22011 -0.22120 -0.02992 D36 1.92997 -0.00046 0.00000 -0.15497 -0.15664 1.77333 D37 -1.65474 0.00002 0.00000 -0.17265 -0.17194 -1.82668 D38 1.93919 -0.00055 0.00000 -0.16184 -0.16376 1.77543 D39 -2.60531 -0.00038 0.00000 -0.09670 -0.09919 -2.70450 D40 0.09316 0.00010 0.00000 -0.11438 -0.11450 -0.02133 D41 -1.62401 -0.00049 0.00000 -0.18618 -0.18591 -1.80992 D42 0.11467 -0.00033 0.00000 -0.12105 -0.12134 -0.00667 D43 2.81314 0.00015 0.00000 -0.13873 -0.13664 2.67650 Item Value Threshold Converged? Maximum Force 0.009235 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.372843 0.001800 NO RMS Displacement 0.105397 0.001200 NO Predicted change in Energy=-3.251020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151511 -1.516857 6.038504 2 1 0 1.363436 -2.515352 6.450454 3 6 0 2.130314 -0.526819 6.116242 4 1 0 3.106282 -0.777282 6.560452 5 6 0 1.836736 0.817189 5.809467 6 1 0 2.559899 1.595178 6.093029 7 6 0 -0.157100 -1.205291 5.625884 8 1 0 -0.943739 -1.964858 5.715877 9 6 0 -0.666927 0.182219 7.147420 10 1 0 -0.680007 -0.612378 7.906321 11 1 0 -1.627460 0.381848 6.651686 12 6 0 0.313297 1.191377 7.206220 13 1 0 0.112102 2.171694 6.749072 14 1 0 1.052023 1.197490 8.019753 15 1 0 1.162435 1.098969 4.987580 16 1 0 -0.320424 -0.415233 4.878352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100730 0.000000 3 C 1.394372 2.157327 0.000000 4 H 2.154190 2.463838 1.101167 0.000000 5 C 2.443310 3.426471 1.409488 2.172110 0.000000 6 H 3.416328 4.296014 2.165169 2.479029 1.099381 7 C 1.407050 2.169840 2.435783 3.421443 2.845964 8 H 2.166763 2.483083 3.417316 4.304221 3.934411 9 C 2.724569 3.447467 3.064412 3.937294 2.908890 10 H 2.767902 3.149050 3.333108 4.021759 3.574137 11 H 3.421074 4.168899 3.902978 4.874445 3.591589 12 C 3.066055 3.926043 2.727966 3.477557 2.100429 13 H 3.897523 4.860391 3.428647 4.206798 2.385771 14 H 3.361983 4.042879 2.785553 3.201448 2.376082 15 H 2.819061 3.904320 2.203146 3.126146 1.099810 16 H 2.173964 3.117272 2.747897 3.834430 2.653146 6 7 8 9 10 6 H 0.000000 7 C 3.929750 0.000000 8 H 5.009150 1.097198 0.000000 9 C 3.677038 2.121363 2.595358 0.000000 10 H 4.319529 2.413580 2.587818 1.098856 0.000000 11 H 4.395253 2.394418 2.617297 1.099193 1.860177 12 C 2.539581 2.909081 3.709863 1.408083 2.174931 13 H 2.598937 3.569039 4.392420 2.173379 3.117325 14 H 2.478732 3.600826 4.392193 2.178653 2.507672 15 H 1.849635 2.730973 3.788591 2.975215 3.852577 16 H 3.716646 1.099849 1.868504 2.371852 3.055611 11 12 13 14 15 11 H 0.000000 12 C 2.174714 0.000000 13 H 2.497820 1.100220 0.000000 14 H 3.117131 1.098904 1.856651 0.000000 15 H 3.326714 2.377381 2.314474 3.035782 0.000000 16 H 2.342732 2.898580 3.221624 3.788520 2.122171 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 1.295555 0.649216 -0.287415 2 1 0 1.909509 1.162199 -1.043402 3 6 0 1.240286 -0.744060 -0.286846 4 1 0 1.839035 -1.300559 -1.024665 5 6 0 0.305780 -1.438334 0.507722 6 1 0 0.140791 -2.508550 0.317838 7 6 0 0.432584 1.404734 0.527609 8 1 0 0.390208 2.493706 0.400383 9 6 0 -1.426473 0.765482 -0.269537 10 1 0 -1.232254 1.288863 -1.216023 11 1 0 -1.960922 1.347594 0.494489 12 6 0 -1.485430 -0.641167 -0.245863 13 1 0 -2.061969 -1.147721 0.542484 14 1 0 -1.357786 -1.215314 -1.174115 15 1 0 0.035029 -1.107840 1.521156 16 1 0 0.124541 1.012400 1.507840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3254328 3.8254373 2.4281755 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7356703324 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003543 0.002508 0.000201 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113228609177 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009894288 0.012029253 -0.005802322 2 1 0.000216144 0.000302961 -0.000791292 3 6 -0.011599646 0.010999391 -0.006525717 4 1 -0.000905650 0.000949284 0.000717819 5 6 -0.004562345 -0.016044755 0.013931816 6 1 0.000927377 -0.000659429 -0.001341729 7 6 0.017020829 0.005672964 0.015214095 8 1 -0.000480080 0.001156798 -0.000065163 9 6 0.016083680 0.003182388 -0.008820264 10 1 -0.000055802 0.001489626 0.000826582 11 1 0.000059452 0.001216845 0.001024657 12 6 -0.002367068 -0.014566233 -0.009702528 13 1 -0.001686408 -0.000325391 0.001165589 14 1 -0.002161486 -0.000548178 0.001813940 15 1 0.000445297 -0.003015387 -0.000249030 16 1 -0.001040006 -0.001840137 -0.001396454 ------------------------------------------------------------------- Cartesian Forces: Max 0.017020829 RMS 0.006922295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021859673 RMS 0.004331553 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11018 -0.00186 0.00789 0.01012 0.01235 Eigenvalues --- 0.01637 0.02107 0.02480 0.02868 0.03202 Eigenvalues --- 0.03405 0.03529 0.03634 0.04104 0.04404 Eigenvalues --- 0.04583 0.04839 0.05059 0.05487 0.06985 Eigenvalues --- 0.07105 0.07617 0.07969 0.09733 0.10241 Eigenvalues --- 0.10395 0.12521 0.14866 0.28295 0.33780 Eigenvalues --- 0.38616 0.38711 0.38792 0.38866 0.40163 Eigenvalues --- 0.40234 0.41690 0.42362 0.42992 0.43569 Eigenvalues --- 0.54160 0.67579 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.61930 0.57104 0.18236 0.17012 -0.15019 D16 D37 R14 D10 D7 1 0.14494 0.13470 -0.12538 -0.12256 -0.11907 RFO step: Lambda0=8.432954521D-04 Lambda=-6.23374392D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10406010 RMS(Int)= 0.00529776 Iteration 2 RMS(Cart)= 0.00627834 RMS(Int)= 0.00157019 Iteration 3 RMS(Cart)= 0.00001371 RMS(Int)= 0.00157013 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 -0.00053 0.00000 0.00327 0.00327 2.08335 R2 2.63498 -0.01189 0.00000 0.00378 0.00472 2.63970 R3 2.65894 -0.01930 0.00000 -0.09331 -0.09222 2.56672 R4 2.08090 -0.00073 0.00000 0.00255 0.00255 2.08345 R5 2.66355 -0.02186 0.00000 -0.11361 -0.11374 2.54980 R6 2.07753 -0.00020 0.00000 0.00349 0.00349 2.08102 R7 3.96924 -0.00961 0.00000 0.12356 0.12315 4.09239 R8 2.07834 -0.00086 0.00000 0.00391 0.00391 2.08225 R9 2.07340 -0.00046 0.00000 0.00686 0.00686 2.08026 R10 4.00879 -0.01171 0.00000 -0.09570 -0.09600 3.91279 R11 2.07841 -0.00022 0.00000 0.00528 0.00528 2.08369 R12 2.07654 -0.00051 0.00000 0.00340 0.00340 2.07994 R13 2.07717 -0.00029 0.00000 0.00807 0.00807 2.08524 R14 2.66089 -0.01999 0.00000 -0.09317 -0.09398 2.56691 R15 2.07912 -0.00047 0.00000 0.00598 0.00598 2.08510 R16 2.07663 -0.00011 0.00000 -0.00028 -0.00028 2.07635 A1 2.08066 -0.00021 0.00000 -0.01814 -0.01986 2.06080 A2 2.08252 0.00010 0.00000 0.01415 0.01236 2.09488 A3 2.10829 0.00011 0.00000 -0.00858 -0.00874 2.09955 A4 2.07504 0.00074 0.00000 -0.01125 -0.01258 2.06247 A5 2.11612 -0.00021 0.00000 -0.00484 -0.00625 2.10987 A6 2.08207 -0.00055 0.00000 0.00422 0.00320 2.08527 A7 2.07332 -0.00021 0.00000 0.01567 0.01625 2.08957 A8 1.74793 0.00100 0.00000 -0.02923 -0.03145 1.71648 A9 2.13490 -0.00159 0.00000 -0.00141 -0.00292 2.13197 A10 1.75128 0.00039 0.00000 0.03558 0.03771 1.78900 A11 1.99845 0.00093 0.00000 0.00083 0.00113 1.99958 A12 1.57741 0.00066 0.00000 -0.04215 -0.04280 1.53461 A13 2.08225 0.00030 0.00000 0.01529 0.01375 2.09600 A14 1.72948 0.00052 0.00000 -0.03996 -0.04307 1.68641 A15 2.09034 0.00037 0.00000 0.04361 0.04440 2.13474 A16 1.79431 -0.00101 0.00000 -0.03270 -0.03018 1.76414 A17 2.03372 -0.00095 0.00000 -0.03993 -0.04029 1.99344 A18 1.55276 0.00116 0.00000 0.02946 0.03035 1.58311 A19 1.59605 0.00136 0.00000 0.05979 0.06152 1.65757 A20 1.57612 0.00057 0.00000 -0.04618 -0.04321 1.53291 A21 1.90859 -0.00047 0.00000 -0.01252 -0.01960 1.88899 A22 2.01795 0.00044 0.00000 0.00926 0.00978 2.02772 A23 2.09173 -0.00058 0.00000 0.00570 0.00682 2.09856 A24 2.09093 -0.00042 0.00000 -0.01453 -0.01564 2.07529 A25 1.92780 -0.00117 0.00000 -0.00476 -0.01141 1.91638 A26 1.58586 0.00170 0.00000 0.00279 0.00415 1.59001 A27 1.57651 0.00163 0.00000 -0.00963 -0.00582 1.57069 A28 2.08740 -0.00091 0.00000 -0.03179 -0.03121 2.05619 A29 2.09772 -0.00073 0.00000 0.02424 0.02457 2.12229 A30 2.01040 0.00083 0.00000 0.01389 0.01359 2.02399 D1 0.03355 -0.00030 0.00000 -0.03651 -0.03690 -0.00335 D2 -2.95585 -0.00010 0.00000 0.05324 0.05323 -2.90263 D3 3.01014 -0.00031 0.00000 -0.12301 -0.12362 2.88653 D4 0.02074 -0.00011 0.00000 -0.03327 -0.03349 -0.01275 D5 -0.00640 0.00022 0.00000 -0.10529 -0.10490 -0.11130 D6 1.91902 -0.00055 0.00000 -0.16528 -0.16440 1.75462 D7 -2.72283 0.00118 0.00000 -0.14543 -0.14672 -2.86954 D8 -2.98282 0.00026 0.00000 -0.01568 -0.01344 -2.99626 D9 -1.05740 -0.00051 0.00000 -0.07567 -0.07294 -1.13034 D10 0.58394 0.00123 0.00000 -0.05582 -0.05526 0.52868 D11 2.90713 0.00146 0.00000 0.03066 0.02917 2.93630 D12 1.02485 0.00043 0.00000 0.00088 -0.00170 1.02315 D13 -0.66745 -0.00062 0.00000 0.07156 0.07074 -0.59671 D14 -0.08167 0.00154 0.00000 0.12209 0.12182 0.04015 D15 -1.96395 0.00052 0.00000 0.09231 0.09095 -1.87300 D16 2.62693 -0.00053 0.00000 0.16299 0.16339 2.79032 D17 -0.87542 0.00012 0.00000 0.13116 0.13084 -0.74458 D18 -3.00818 0.00065 0.00000 0.16598 0.16586 -2.84231 D19 1.26445 -0.00023 0.00000 0.15224 0.15234 1.41680 D20 -3.00486 -0.00012 0.00000 0.11243 0.11210 -2.89276 D21 1.14557 0.00042 0.00000 0.14724 0.14713 1.29270 D22 -0.86499 -0.00047 0.00000 0.13350 0.13361 -0.73138 D23 1.27099 -0.00124 0.00000 0.11692 0.11727 1.38826 D24 -0.86177 -0.00071 0.00000 0.15173 0.15230 -0.70947 D25 -2.87232 -0.00159 0.00000 0.13799 0.13878 -2.73354 D26 -1.20231 0.00030 0.00000 0.16236 0.16211 -1.04020 D27 3.06262 -0.00018 0.00000 0.15342 0.15410 -3.06646 D28 0.93482 0.00014 0.00000 0.19124 0.19121 1.12603 D29 0.94451 0.00048 0.00000 0.15281 0.15305 1.09756 D30 -1.07374 0.00000 0.00000 0.14387 0.14504 -0.92870 D31 3.08165 0.00032 0.00000 0.18170 0.18215 -3.01939 D32 2.98649 -0.00031 0.00000 0.11580 0.11575 3.10224 D33 0.96823 -0.00079 0.00000 0.10687 0.10775 1.07598 D34 -1.15956 -0.00047 0.00000 0.14469 0.14486 -1.01471 D35 -0.02992 -0.00055 0.00000 -0.18937 -0.18730 -0.21722 D36 1.77333 0.00033 0.00000 -0.20551 -0.20511 1.56822 D37 -1.82668 -0.00145 0.00000 -0.18643 -0.18452 -2.01121 D38 1.77543 0.00055 0.00000 -0.11987 -0.11966 1.65577 D39 -2.70450 0.00143 0.00000 -0.13601 -0.13746 -2.84197 D40 -0.02133 -0.00035 0.00000 -0.11692 -0.11688 -0.13821 D41 -1.80992 -0.00076 0.00000 -0.11647 -0.11483 -1.92475 D42 -0.00667 0.00013 0.00000 -0.13261 -0.13264 -0.13931 D43 2.67650 -0.00165 0.00000 -0.11352 -0.11206 2.56445 Item Value Threshold Converged? Maximum Force 0.021860 0.000450 NO RMS Force 0.004332 0.000300 NO Maximum Displacement 0.373460 0.001800 NO RMS Displacement 0.105041 0.001200 NO Predicted change in Energy=-4.958330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102766 -1.475909 6.008615 2 1 0 1.259161 -2.454108 6.492439 3 6 0 2.115252 -0.519649 6.116707 4 1 0 3.023179 -0.784679 6.683244 5 6 0 1.886810 0.770481 5.794239 6 1 0 2.625975 1.540287 6.065780 7 6 0 -0.137794 -1.115841 5.588839 8 1 0 -0.967221 -1.838184 5.634548 9 6 0 -0.587824 0.108919 7.196527 10 1 0 -0.482381 -0.683791 7.952793 11 1 0 -1.594402 0.237425 6.763032 12 6 0 0.271873 1.160522 7.183361 13 1 0 -0.024755 2.060905 6.618754 14 1 0 1.002642 1.316829 7.988847 15 1 0 1.202753 1.059147 4.980070 16 1 0 -0.303658 -0.280460 4.888519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102460 0.000000 3 C 1.396870 2.148534 0.000000 4 H 2.149631 2.436219 1.102514 0.000000 5 C 2.388922 3.358482 1.349298 2.121365 0.000000 6 H 3.379478 4.243279 2.122915 2.438135 1.101228 7 C 1.358252 2.135166 2.389624 3.361420 2.774782 8 H 2.134482 2.464166 3.387130 4.258278 3.869900 9 C 2.604017 3.236696 2.977873 3.755172 2.920254 10 H 2.630583 2.880907 3.185255 3.729730 3.519563 11 H 3.283195 3.931971 3.840889 4.730023 3.652608 12 C 3.003527 3.810205 2.712706 3.406407 2.165598 13 H 3.761997 4.695715 3.389828 4.170301 2.449306 14 H 3.425015 4.065096 2.848765 3.194292 2.428282 15 H 2.737593 3.825364 2.148766 3.100718 1.101877 16 H 2.159106 3.120850 2.723377 3.813544 2.592866 6 7 8 9 10 6 H 0.000000 7 C 3.862759 0.000000 8 H 4.950868 1.100826 0.000000 9 C 3.695390 2.070561 2.524863 0.000000 10 H 4.262537 2.427691 2.634759 1.100657 0.000000 11 H 4.471598 2.309061 2.444378 1.103464 1.871032 12 C 2.633440 2.809297 3.595332 1.358351 2.135981 13 H 2.757389 3.341439 4.130351 2.112135 3.085844 14 H 2.526525 3.602571 4.401954 2.148581 2.491801 15 H 1.853598 2.626450 3.678540 3.003627 3.835960 16 H 3.644697 1.102643 1.850238 2.357810 3.095867 11 12 13 14 15 11 H 0.000000 12 C 2.124091 0.000000 13 H 2.410329 1.103385 0.000000 14 H 3.067959 1.098756 1.867177 0.000000 15 H 3.417346 2.394015 2.279381 3.026415 0.000000 16 H 2.334100 2.770192 2.924635 3.724217 2.017970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970346 1.011841 -0.272404 2 1 0 1.290508 1.682371 -1.086838 3 6 0 1.379286 -0.322956 -0.320692 4 1 0 2.000640 -0.646495 -1.172031 5 6 0 0.810279 -1.250989 0.476548 6 1 0 1.001923 -2.319811 0.293260 7 6 0 -0.022094 1.394269 0.572381 8 1 0 -0.435996 2.412565 0.512573 9 6 0 -1.533251 0.297408 -0.322338 10 1 0 -1.439594 0.788260 -1.303021 11 1 0 -2.235688 0.762997 0.390011 12 6 0 -1.238477 -1.021610 -0.186627 13 1 0 -1.610180 -1.542328 0.712344 14 1 0 -1.027465 -1.656965 -1.057869 15 1 0 0.464489 -1.015800 1.495984 16 1 0 -0.205173 0.887429 1.534366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4636543 3.9401822 2.5444440 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1505776476 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987438 -0.003030 -0.009211 -0.157710 Ang= -18.18 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) = 0.116273395661 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.013307848 -0.015713695 0.007574360 2 1 0.001194036 -0.001780451 -0.002886940 3 6 0.013777589 -0.020374785 0.012982120 4 1 0.001780333 -0.002046424 -0.001184732 5 6 0.004894032 0.032436314 -0.012903907 6 1 -0.001677791 0.001294352 -0.000275456 7 6 -0.022776441 -0.005472056 -0.014578696 8 1 -0.000548367 -0.000080624 -0.000380381 9 6 -0.018585478 -0.008511942 0.008242848 10 1 -0.001819942 -0.000537509 -0.000335156 11 1 -0.000925268 -0.002522222 0.000944658 12 6 0.005288129 0.023089788 0.003800311 13 1 0.003931821 0.001322946 0.001354189 14 1 0.002675904 -0.001214965 -0.002731287 15 1 -0.000221925 0.001486323 0.001449699 16 1 -0.000294479 -0.001375051 -0.001071631 ------------------------------------------------------------------- Cartesian Forces: Max 0.032436314 RMS 0.009575604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036281377 RMS 0.006433671 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11173 -0.00792 0.00864 0.00999 0.01561 Eigenvalues --- 0.01676 0.02110 0.02483 0.02863 0.03212 Eigenvalues --- 0.03390 0.03552 0.03623 0.04112 0.04370 Eigenvalues --- 0.04546 0.04828 0.05033 0.05463 0.06959 Eigenvalues --- 0.07084 0.07611 0.08063 0.09541 0.09966 Eigenvalues --- 0.10250 0.12262 0.14831 0.28271 0.36173 Eigenvalues --- 0.38625 0.38710 0.38791 0.38866 0.40154 Eigenvalues --- 0.40239 0.41691 0.42362 0.43090 0.43759 Eigenvalues --- 0.54254 0.68351 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D43 D39 1 0.62319 0.56373 0.17608 0.17228 -0.15951 D16 D7 D37 D10 R14 1 0.15747 -0.12716 0.12513 -0.12388 -0.12173 RFO step: Lambda0=3.782055644D-04 Lambda=-1.24677567D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09564315 RMS(Int)= 0.00467691 Iteration 2 RMS(Cart)= 0.00559078 RMS(Int)= 0.00147998 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00147997 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08335 0.00048 0.00000 -0.00317 -0.00317 2.08018 R2 2.63970 0.01698 0.00000 0.00320 0.00346 2.64316 R3 2.56672 0.02720 0.00000 0.10865 0.10752 2.67424 R4 2.08345 0.00135 0.00000 -0.00056 -0.00056 2.08289 R5 2.54980 0.03628 0.00000 0.13674 0.13824 2.68804 R6 2.08102 -0.00029 0.00000 -0.00899 -0.00899 2.07203 R7 4.09239 0.00694 0.00000 -0.07807 -0.07883 4.01355 R8 2.08225 -0.00054 0.00000 -0.00676 -0.00676 2.07549 R9 2.08026 0.00045 0.00000 -0.00380 -0.00380 2.07646 R10 3.91279 0.01433 0.00000 0.04321 0.04415 3.95694 R11 2.08369 -0.00032 0.00000 -0.00267 -0.00267 2.08102 R12 2.07994 -0.00002 0.00000 -0.00067 -0.00067 2.07927 R13 2.08524 0.00018 0.00000 -0.00506 -0.00506 2.08018 R14 2.56691 0.03029 0.00000 0.09411 0.09323 2.66015 R15 2.08510 -0.00067 0.00000 -0.01016 -0.01016 2.07494 R16 2.07635 -0.00040 0.00000 -0.00184 -0.00184 2.07451 A1 2.06080 -0.00088 0.00000 0.00350 0.00544 2.06624 A2 2.09488 0.00023 0.00000 -0.00556 -0.00399 2.09089 A3 2.09955 0.00070 0.00000 0.00555 0.00171 2.10126 A4 2.06247 -0.00215 0.00000 -0.00655 -0.00669 2.05577 A5 2.10987 0.00148 0.00000 0.02291 0.02184 2.13171 A6 2.08527 0.00077 0.00000 -0.00864 -0.00819 2.07707 A7 2.08957 0.00115 0.00000 0.00019 -0.00106 2.08852 A8 1.71648 -0.00081 0.00000 0.04735 0.04441 1.76088 A9 2.13197 0.00052 0.00000 -0.02530 -0.02394 2.10804 A10 1.78900 0.00071 0.00000 0.01712 0.01923 1.80823 A11 1.99958 -0.00097 0.00000 0.01799 0.01799 2.01756 A12 1.53461 -0.00185 0.00000 -0.05029 -0.05023 1.48438 A13 2.09600 0.00084 0.00000 0.01663 0.01767 2.11366 A14 1.68641 -0.00038 0.00000 0.00046 -0.00181 1.68460 A15 2.13474 -0.00071 0.00000 -0.02238 -0.02380 2.11094 A16 1.76414 0.00245 0.00000 0.03159 0.03205 1.79619 A17 1.99344 -0.00042 0.00000 -0.01401 -0.01493 1.97850 A18 1.58311 -0.00131 0.00000 0.02098 0.02197 1.60508 A19 1.65757 -0.00146 0.00000 0.03278 0.03553 1.69310 A20 1.53291 -0.00049 0.00000 0.01154 0.01237 1.54527 A21 1.88899 0.00161 0.00000 -0.01223 -0.01654 1.87245 A22 2.02772 -0.00155 0.00000 -0.03527 -0.03586 1.99187 A23 2.09856 -0.00051 0.00000 -0.02476 -0.02533 2.07322 A24 2.07529 0.00211 0.00000 0.04561 0.04704 2.12232 A25 1.91638 0.00313 0.00000 0.01547 0.00821 1.92459 A26 1.59001 -0.00260 0.00000 0.03272 0.03516 1.62518 A27 1.57069 -0.00296 0.00000 -0.05965 -0.05823 1.51246 A28 2.05619 0.00286 0.00000 0.03696 0.03622 2.09241 A29 2.12229 -0.00060 0.00000 -0.02016 -0.01933 2.10296 A30 2.02399 -0.00146 0.00000 -0.01272 -0.01238 2.01161 D1 -0.00335 0.00040 0.00000 -0.04206 -0.04298 -0.04633 D2 -2.90263 -0.00020 0.00000 -0.07666 -0.07692 -2.97955 D3 2.88653 0.00065 0.00000 -0.02746 -0.02910 2.85742 D4 -0.01275 0.00004 0.00000 -0.06206 -0.06305 -0.07580 D5 -0.11130 0.00094 0.00000 0.05252 0.05227 -0.05904 D6 1.75462 0.00387 0.00000 0.09546 0.09522 1.84984 D7 -2.86954 0.00194 0.00000 0.11698 0.11596 -2.75358 D8 -2.99626 0.00084 0.00000 0.03629 0.03682 -2.95944 D9 -1.13034 0.00377 0.00000 0.07923 0.07978 -1.05057 D10 0.52868 0.00184 0.00000 0.10075 0.10052 0.62920 D11 2.93630 -0.00129 0.00000 0.02618 0.02459 2.96089 D12 1.02315 -0.00203 0.00000 -0.02571 -0.02851 0.99464 D13 -0.59671 0.00061 0.00000 0.00871 0.00824 -0.58847 D14 0.04015 -0.00151 0.00000 -0.00923 -0.01003 0.03012 D15 -1.87300 -0.00224 0.00000 -0.06112 -0.06313 -1.93613 D16 2.79032 0.00039 0.00000 -0.02670 -0.02638 2.76395 D17 -0.74458 0.00168 0.00000 0.18767 0.18722 -0.55736 D18 -2.84231 -0.00105 0.00000 0.12989 0.12931 -2.71300 D19 1.41680 0.00050 0.00000 0.14358 0.14379 1.56058 D20 -2.89276 0.00052 0.00000 0.16494 0.16407 -2.72869 D21 1.29270 -0.00221 0.00000 0.10715 0.10615 1.39885 D22 -0.73138 -0.00066 0.00000 0.12085 0.12063 -0.61075 D23 1.38826 0.00189 0.00000 0.15685 0.15622 1.54449 D24 -0.70947 -0.00084 0.00000 0.09907 0.09831 -0.61116 D25 -2.73354 0.00071 0.00000 0.11276 0.11278 -2.62076 D26 -1.04020 -0.00161 0.00000 0.11994 0.11868 -0.92152 D27 -3.06646 -0.00002 0.00000 0.15442 0.15300 -2.91346 D28 1.12603 -0.00232 0.00000 0.10359 0.10126 1.22730 D29 1.09756 -0.00021 0.00000 0.14587 0.14569 1.24325 D30 -0.92870 0.00139 0.00000 0.18035 0.18000 -0.74869 D31 -3.01939 -0.00091 0.00000 0.12952 0.12827 -2.89112 D32 3.10224 -0.00068 0.00000 0.13946 0.13963 -3.04131 D33 1.07598 0.00092 0.00000 0.17395 0.17395 1.24993 D34 -1.01471 -0.00138 0.00000 0.12311 0.12221 -0.89249 D35 -0.21722 0.00059 0.00000 -0.17298 -0.17489 -0.39211 D36 1.56822 0.00072 0.00000 -0.10531 -0.10669 1.46153 D37 -2.01121 0.00245 0.00000 -0.09742 -0.09756 -2.10876 D38 1.65577 -0.00039 0.00000 -0.15306 -0.15479 1.50098 D39 -2.84197 -0.00026 0.00000 -0.08540 -0.08659 -2.92856 D40 -0.13821 0.00148 0.00000 -0.07750 -0.07746 -0.21567 D41 -1.92475 -0.00064 0.00000 -0.19824 -0.19888 -2.12364 D42 -0.13931 -0.00052 0.00000 -0.13058 -0.13068 -0.26999 D43 2.56445 0.00122 0.00000 -0.12268 -0.12155 2.44289 Item Value Threshold Converged? Maximum Force 0.036281 0.000450 NO RMS Force 0.006434 0.000300 NO Maximum Displacement 0.314994 0.001800 NO RMS Displacement 0.094851 0.001200 NO Predicted change in Energy=-1.004936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110707 -1.522972 5.971721 2 1 0 1.277302 -2.540673 6.356755 3 6 0 2.117442 -0.569473 6.155254 4 1 0 3.015263 -0.872079 6.718483 5 6 0 1.915760 0.808873 5.867413 6 1 0 2.665385 1.544383 6.182582 7 6 0 -0.187736 -1.125593 5.573252 8 1 0 -1.027905 -1.833590 5.588998 9 6 0 -0.578337 0.100945 7.224783 10 1 0 -0.345991 -0.642430 8.002008 11 1 0 -1.636955 0.121253 6.923714 12 6 0 0.244279 1.237053 7.105833 13 1 0 -0.076767 2.082173 6.482673 14 1 0 0.970633 1.483517 7.891195 15 1 0 1.262990 1.120854 5.041082 16 1 0 -0.333692 -0.290347 4.870569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100782 0.000000 3 C 1.398699 2.152223 0.000000 4 H 2.146777 2.436301 1.102216 0.000000 5 C 2.469108 3.444785 1.422451 2.181474 0.000000 6 H 3.445309 4.317962 2.183890 2.499779 1.096469 7 C 1.415147 2.182353 2.441688 3.411016 2.872871 8 H 2.194680 2.530493 3.436836 4.306675 3.965512 9 C 2.657093 3.342905 2.976672 3.757270 2.926455 10 H 2.649413 2.990863 3.079663 3.605302 3.431952 11 H 3.340570 3.987503 3.893986 4.761508 3.769665 12 C 3.107193 3.987413 2.770537 3.503830 2.123881 13 H 3.829913 4.818720 3.457309 4.282973 2.443359 14 H 3.569731 4.317714 2.922915 3.332356 2.333261 15 H 2.806973 3.890756 2.197424 3.139413 1.098300 16 H 2.195037 3.141340 2.781435 3.868940 2.694813 6 7 8 9 10 6 H 0.000000 7 C 3.954789 0.000000 8 H 5.040182 1.098813 0.000000 9 C 3.700193 2.093925 2.573000 0.000000 10 H 4.142565 2.481401 2.776056 1.100305 0.000000 11 H 4.591808 2.340642 2.444140 1.100784 1.847300 12 C 2.609329 2.849130 3.653504 1.407689 2.164256 13 H 2.810457 3.336034 4.127531 2.174296 3.131185 14 H 2.407332 3.677245 4.505270 2.180577 2.503083 15 H 1.857178 2.726598 3.778512 3.033027 3.803298 16 H 3.752609 1.101228 1.838388 2.399018 3.151194 11 12 13 14 15 11 H 0.000000 12 C 2.194816 0.000000 13 H 2.544388 1.098010 0.000000 14 H 3.096981 1.097783 1.854554 0.000000 15 H 3.599053 2.305314 2.190267 2.887930 0.000000 16 H 2.466437 2.768286 2.879886 3.737919 2.137746 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 1.330122 0.618981 -0.224134 2 1 0 1.968282 1.140248 -0.954034 3 6 0 1.204994 -0.770593 -0.323050 4 1 0 1.718286 -1.274580 -1.158160 5 6 0 0.258538 -1.501838 0.446931 6 1 0 0.074137 -2.558444 0.219286 7 6 0 0.443486 1.361425 0.591522 8 1 0 0.418015 2.459139 0.549494 9 6 0 -1.313458 0.813973 -0.407461 10 1 0 -0.985819 1.095605 -1.419393 11 1 0 -1.838101 1.615395 0.134940 12 6 0 -1.549202 -0.544757 -0.124860 13 1 0 -2.063410 -0.829477 0.802584 14 1 0 -1.606735 -1.280831 -0.937272 15 1 0 -0.005475 -1.182476 1.464068 16 1 0 0.073937 0.952269 1.544793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2834197 3.8566987 2.4489450 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7726472373 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983541 0.001793 0.012687 0.180230 Ang= 20.82 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) = 0.117358090386 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012653691 0.021778874 -0.001812719 2 1 -0.000874525 -0.000008489 -0.002502677 3 6 -0.014461662 0.021924954 -0.006918003 4 1 0.000802511 0.001248989 -0.003380086 5 6 -0.010688862 -0.034923736 0.012721156 6 1 -0.000193893 -0.000858101 0.000632405 7 6 0.020379782 0.002744455 0.016532000 8 1 0.002979009 -0.001744481 0.001817625 9 6 0.009606521 0.004216224 -0.012706903 10 1 0.000047257 0.000962098 0.000390731 11 1 0.001334435 0.003590114 -0.000673400 12 6 0.002193301 -0.016551666 -0.004049589 13 1 -0.002860702 0.000746375 0.001736921 14 1 -0.001509230 -0.000731817 0.002615833 15 1 0.003703036 -0.001867315 -0.004475839 16 1 0.002196713 -0.000526479 0.000072545 ------------------------------------------------------------------- Cartesian Forces: Max 0.034923736 RMS 0.009410820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037113234 RMS 0.006164978 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11363 -0.00492 0.00847 0.01073 0.01491 Eigenvalues --- 0.01656 0.02132 0.02482 0.02871 0.03208 Eigenvalues --- 0.03392 0.03575 0.03638 0.04204 0.04431 Eigenvalues --- 0.04594 0.04832 0.05027 0.05485 0.06974 Eigenvalues --- 0.07098 0.07609 0.08147 0.09570 0.09898 Eigenvalues --- 0.10316 0.12228 0.14851 0.28401 0.38370 Eigenvalues --- 0.38706 0.38752 0.38813 0.38894 0.40152 Eigenvalues --- 0.40272 0.41701 0.42366 0.43227 0.44326 Eigenvalues --- 0.54451 0.69957 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D16 1 0.62433 0.55491 0.18782 0.17478 0.16064 D39 D37 D7 D10 R14 1 -0.14358 0.14264 -0.13749 -0.13141 -0.12261 RFO step: Lambda0=8.228647839D-04 Lambda=-7.92581703D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08519686 RMS(Int)= 0.00405835 Iteration 2 RMS(Cart)= 0.00494670 RMS(Int)= 0.00143753 Iteration 3 RMS(Cart)= 0.00000818 RMS(Int)= 0.00143751 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08018 -0.00100 0.00000 0.00198 0.00198 2.08216 R2 2.64316 -0.01817 0.00000 0.00382 0.00521 2.64837 R3 2.67424 -0.02782 0.00000 -0.10603 -0.10358 2.57066 R4 2.08289 -0.00142 0.00000 0.00191 0.00191 2.08480 R5 2.68804 -0.03711 0.00000 -0.14300 -0.14405 2.54399 R6 2.07203 -0.00053 0.00000 0.00707 0.00707 2.07909 R7 4.01355 -0.00830 0.00000 0.12681 0.12576 4.13931 R8 2.07549 0.00064 0.00000 0.00421 0.00421 2.07969 R9 2.07646 -0.00113 0.00000 -0.00227 -0.00227 2.07419 R10 3.95694 -0.01324 0.00000 0.04534 0.04489 4.00183 R11 2.08102 -0.00074 0.00000 0.00012 0.00012 2.08114 R12 2.07927 -0.00036 0.00000 -0.00049 -0.00049 2.07878 R13 2.08018 -0.00103 0.00000 -0.00530 -0.00530 2.07488 R14 2.66015 -0.02093 0.00000 -0.05512 -0.05556 2.60458 R15 2.07494 0.00043 0.00000 -0.00111 -0.00111 2.07383 R16 2.07451 0.00071 0.00000 0.00161 0.00161 2.07612 A1 2.06624 0.00138 0.00000 0.00905 0.00664 2.07289 A2 2.09089 -0.00173 0.00000 -0.00779 -0.01019 2.08070 A3 2.10126 0.00075 0.00000 0.01758 0.01864 2.11990 A4 2.05577 0.00236 0.00000 0.00221 0.00193 2.05770 A5 2.13171 -0.00166 0.00000 -0.00762 -0.00936 2.12236 A6 2.07707 -0.00043 0.00000 0.01773 0.01765 2.09472 A7 2.08852 -0.00161 0.00000 0.00101 0.00290 2.09142 A8 1.76088 0.00352 0.00000 0.04138 0.03824 1.79913 A9 2.10804 -0.00050 0.00000 0.04434 0.04281 2.15085 A10 1.80823 -0.00216 0.00000 -0.06023 -0.05859 1.74964 A11 2.01756 0.00043 0.00000 -0.04134 -0.04174 1.97583 A12 1.48438 0.00300 0.00000 0.00817 0.00703 1.49141 A13 2.11366 -0.00147 0.00000 0.01105 0.01041 2.12407 A14 1.68460 0.00245 0.00000 0.01002 0.00752 1.69212 A15 2.11094 -0.00125 0.00000 -0.01701 -0.01611 2.09483 A16 1.79619 -0.00137 0.00000 -0.00604 -0.00436 1.79183 A17 1.97850 0.00199 0.00000 0.02003 0.01955 1.99806 A18 1.60508 0.00056 0.00000 -0.04103 -0.04109 1.56399 A19 1.69310 0.00085 0.00000 -0.00655 -0.00752 1.68558 A20 1.54527 0.00281 0.00000 0.01010 0.01378 1.55905 A21 1.87245 -0.00278 0.00000 -0.03439 -0.03805 1.83439 A22 1.99187 0.00118 0.00000 0.01462 0.01425 2.00611 A23 2.07322 0.00021 0.00000 -0.00138 -0.00051 2.07272 A24 2.12232 -0.00163 0.00000 0.00281 0.00197 2.12429 A25 1.92459 -0.00415 0.00000 -0.03578 -0.03965 1.88495 A26 1.62518 0.00290 0.00000 0.03526 0.03494 1.66011 A27 1.51246 0.00356 0.00000 -0.03934 -0.03592 1.47653 A28 2.09241 -0.00113 0.00000 0.00540 0.00691 2.09933 A29 2.10296 -0.00048 0.00000 0.00476 0.00247 2.10543 A30 2.01161 0.00090 0.00000 0.00694 0.00699 2.01861 D1 -0.04633 -0.00051 0.00000 -0.04860 -0.04909 -0.09542 D2 -2.97955 -0.00194 0.00000 -0.11877 -0.11845 -3.09799 D3 2.85742 0.00111 0.00000 0.03912 0.03830 2.89573 D4 -0.07580 -0.00033 0.00000 -0.03105 -0.03106 -0.10685 D5 -0.05904 0.00011 0.00000 0.09542 0.09566 0.03662 D6 1.84984 -0.00039 0.00000 0.09858 0.09908 1.94891 D7 -2.75358 0.00155 0.00000 0.05327 0.05268 -2.70090 D8 -2.95944 -0.00196 0.00000 0.00412 0.00558 -2.95386 D9 -1.05057 -0.00246 0.00000 0.00728 0.00899 -1.04157 D10 0.62920 -0.00052 0.00000 -0.03804 -0.03740 0.59180 D11 2.96089 0.00140 0.00000 -0.07705 -0.07761 2.88327 D12 0.99464 0.00233 0.00000 -0.03202 -0.03308 0.96155 D13 -0.58847 -0.00322 0.00000 -0.07528 -0.07573 -0.66420 D14 0.03012 -0.00037 0.00000 -0.14621 -0.14652 -0.11641 D15 -1.93613 0.00056 0.00000 -0.10119 -0.10199 -2.03813 D16 2.76395 -0.00499 0.00000 -0.14445 -0.14464 2.61931 D17 -0.55736 -0.00148 0.00000 0.14224 0.14259 -0.41477 D18 -2.71300 -0.00032 0.00000 0.13044 0.13132 -2.58168 D19 1.56058 -0.00123 0.00000 0.12615 0.12763 1.68822 D20 -2.72869 -0.00034 0.00000 0.14756 0.14759 -2.58110 D21 1.39885 0.00082 0.00000 0.13576 0.13632 1.53517 D22 -0.61075 -0.00009 0.00000 0.13147 0.13263 -0.47812 D23 1.54449 -0.00142 0.00000 0.18932 0.18908 1.73357 D24 -0.61116 -0.00027 0.00000 0.17752 0.17781 -0.43335 D25 -2.62076 -0.00118 0.00000 0.17323 0.17412 -2.44664 D26 -0.92152 0.00015 0.00000 0.11365 0.11484 -0.80667 D27 -2.91346 -0.00141 0.00000 0.09785 0.09905 -2.81441 D28 1.22730 -0.00021 0.00000 0.09714 0.09866 1.32595 D29 1.24325 -0.00096 0.00000 0.12722 0.12734 1.37059 D30 -0.74869 -0.00252 0.00000 0.11142 0.11155 -0.63715 D31 -2.89112 -0.00132 0.00000 0.11071 0.11115 -2.77997 D32 -3.04131 0.00105 0.00000 0.13613 0.13647 -2.90484 D33 1.24993 -0.00051 0.00000 0.12033 0.12068 1.37061 D34 -0.89249 0.00070 0.00000 0.11962 0.12028 -0.77221 D35 -0.39211 0.00156 0.00000 -0.13860 -0.13417 -0.52628 D36 1.46153 0.00172 0.00000 -0.11580 -0.11406 1.34747 D37 -2.10876 0.00003 0.00000 -0.06845 -0.06577 -2.17453 D38 1.50098 0.00083 0.00000 -0.17099 -0.16910 1.33188 D39 -2.92856 0.00099 0.00000 -0.14819 -0.14900 -3.07756 D40 -0.21567 -0.00070 0.00000 -0.10083 -0.10070 -0.31638 D41 -2.12364 0.00061 0.00000 -0.12917 -0.12650 -2.25014 D42 -0.26999 0.00077 0.00000 -0.10636 -0.10640 -0.37639 D43 2.44289 -0.00092 0.00000 -0.05901 -0.05810 2.38479 Item Value Threshold Converged? Maximum Force 0.037113 0.000450 NO RMS Force 0.006165 0.000300 NO Maximum Displacement 0.246713 0.001800 NO RMS Displacement 0.085529 0.001200 NO Predicted change in Energy=-5.448293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078875 -1.499752 5.954172 2 1 0 1.249379 -2.553237 6.228265 3 6 0 2.107386 -0.572171 6.168279 4 1 0 3.015688 -0.919649 6.689198 5 6 0 1.943629 0.736997 5.900738 6 1 0 2.661057 1.470609 6.297684 7 6 0 -0.168597 -1.103670 5.583444 8 1 0 -1.018017 -1.798824 5.582600 9 6 0 -0.564362 0.110946 7.272420 10 1 0 -0.215436 -0.607523 8.028827 11 1 0 -1.636836 0.057723 7.043225 12 6 0 0.164470 1.262314 7.065477 13 1 0 -0.192491 2.024064 6.360742 14 1 0 0.886455 1.610443 7.816840 15 1 0 1.378069 1.109178 5.033108 16 1 0 -0.296892 -0.225555 4.931294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101830 0.000000 3 C 1.401457 2.159722 0.000000 4 H 2.151285 2.449677 1.103227 0.000000 5 C 2.398687 3.378595 1.346223 2.124960 0.000000 6 H 3.382949 4.264856 2.120436 2.447933 1.100207 7 C 1.360333 2.127838 2.409277 3.375829 2.819614 8 H 2.150457 2.475299 3.408202 4.274141 3.911898 9 C 2.651859 3.387889 2.970524 3.770813 2.926341 10 H 2.602980 3.028780 2.976305 3.511722 3.316332 11 H 3.314642 3.976369 3.896343 4.767239 3.819216 12 C 3.114505 4.054181 2.818727 3.609985 2.190429 13 H 3.768150 4.800857 3.473746 4.366433 2.535971 14 H 3.630409 4.471188 2.995368 3.493791 2.356262 15 H 2.782875 3.854640 2.155795 3.088781 1.100526 16 H 2.136022 3.080778 2.725954 3.813814 2.624168 6 7 8 9 10 6 H 0.000000 7 C 3.891528 0.000000 8 H 4.973542 1.097614 0.000000 9 C 3.633473 2.117678 2.590080 0.000000 10 H 3.948379 2.495646 2.836786 1.100045 0.000000 11 H 4.585189 2.373924 2.441952 1.097981 1.853197 12 C 2.620274 2.811625 3.601079 1.378286 2.137443 13 H 2.907408 3.222962 3.987666 2.151620 3.115813 14 H 2.340214 3.669823 4.499105 2.156329 2.485654 15 H 1.837347 2.755311 3.807840 3.127943 3.802717 16 H 3.673344 1.101292 1.849161 2.380261 3.122057 11 12 13 14 15 11 H 0.000000 12 C 2.167080 0.000000 13 H 2.533459 1.097422 0.000000 14 H 3.062093 1.098636 1.858878 0.000000 15 H 3.773033 2.372087 2.250841 2.870908 0.000000 16 H 2.517130 2.642223 2.667397 3.619057 2.144149 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 1.228209 0.769744 -0.194274 2 1 0 1.870994 1.390139 -0.839229 3 6 0 1.281584 -0.624139 -0.329642 4 1 0 1.900022 -1.040476 -1.142850 5 6 0 0.485858 -1.434125 0.393587 6 1 0 0.369630 -2.488901 0.103082 7 6 0 0.287364 1.372186 0.581858 8 1 0 0.128535 2.457973 0.557435 9 6 0 -1.407772 0.631696 -0.449040 10 1 0 -1.042802 0.848689 -1.463835 11 1 0 -2.014653 1.426382 0.004537 12 6 0 -1.522892 -0.683385 -0.052833 13 1 0 -1.940648 -0.930250 0.931481 14 1 0 -1.547098 -1.491930 -0.796252 15 1 0 0.228037 -1.243325 1.446336 16 1 0 -0.066125 0.879836 1.501359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4518630 3.8142294 2.4642442 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 142.4196569966 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998269 0.000408 -0.003070 -0.058726 Ang= 6.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118137665598 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009937522 -0.016204643 0.002967988 2 1 0.001177154 -0.000080166 0.003207340 3 6 0.008793766 -0.026247055 0.005267314 4 1 -0.000711422 -0.000642492 0.002158119 5 6 0.006313521 0.035775438 -0.011311731 6 1 0.001286489 0.001178714 -0.000613319 7 6 -0.013979879 0.001750306 -0.014162343 8 1 0.000070027 -0.001409301 0.000552852 9 6 0.001448036 0.012244159 0.007504040 10 1 -0.001710041 -0.000394064 0.001464294 11 1 0.000555112 -0.001587203 -0.005869449 12 6 -0.008068144 -0.004964883 0.007556565 13 1 -0.000684504 0.001261584 0.000711481 14 1 0.003015665 -0.001596948 -0.001961521 15 1 -0.004132703 -0.001050973 0.001657921 16 1 -0.003310598 0.001967527 0.000870451 ------------------------------------------------------------------- Cartesian Forces: Max 0.035775438 RMS 0.008522195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034558477 RMS 0.004780217 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11555 -0.00398 0.00869 0.01047 0.01614 Eigenvalues --- 0.01652 0.02130 0.02486 0.02868 0.03285 Eigenvalues --- 0.03391 0.03573 0.03627 0.04151 0.04418 Eigenvalues --- 0.04647 0.04866 0.05011 0.05475 0.06984 Eigenvalues --- 0.07094 0.07553 0.08118 0.09717 0.09778 Eigenvalues --- 0.10477 0.11979 0.14848 0.29328 0.38573 Eigenvalues --- 0.38709 0.38786 0.38860 0.39386 0.40146 Eigenvalues --- 0.40310 0.41708 0.42366 0.43363 0.44823 Eigenvalues --- 0.54548 0.70561 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 -0.62976 -0.55386 -0.18087 -0.16803 0.15839 D16 D37 D10 D7 R14 1 -0.14723 -0.13670 0.13324 0.12980 0.12607 RFO step: Lambda0=4.863580822D-04 Lambda=-6.53007740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08742761 RMS(Int)= 0.00420018 Iteration 2 RMS(Cart)= 0.00518617 RMS(Int)= 0.00146340 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00146338 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00106 0.00000 -0.00039 -0.00039 2.08177 R2 2.64837 0.00907 0.00000 -0.00589 -0.00472 2.64365 R3 2.57066 0.02013 0.00000 0.03197 0.03365 2.60431 R4 2.08480 0.00064 0.00000 -0.00131 -0.00131 2.08349 R5 2.54399 0.03456 0.00000 0.05574 0.05526 2.59925 R6 2.07909 0.00140 0.00000 -0.00185 -0.00185 2.07724 R7 4.13931 0.00641 0.00000 -0.05762 -0.05821 4.08110 R8 2.07969 0.00046 0.00000 -0.00092 -0.00092 2.07877 R9 2.07419 0.00084 0.00000 0.00134 0.00134 2.07553 R10 4.00183 0.00817 0.00000 -0.01281 -0.01326 3.98857 R11 2.08114 0.00144 0.00000 -0.00015 -0.00015 2.08099 R12 2.07878 0.00072 0.00000 0.00014 0.00014 2.07892 R13 2.07488 0.00076 0.00000 0.00308 0.00308 2.07796 R14 2.60458 -0.00311 0.00000 0.00875 0.00798 2.61256 R15 2.07383 0.00064 0.00000 0.00284 0.00284 2.07667 R16 2.07612 0.00013 0.00000 0.00026 0.00026 2.07638 A1 2.07289 -0.00072 0.00000 -0.00309 -0.00360 2.06929 A2 2.08070 0.00336 0.00000 0.00725 0.00691 2.08760 A3 2.11990 -0.00281 0.00000 -0.00778 -0.00743 2.11247 A4 2.05770 -0.00113 0.00000 0.00123 0.00176 2.05945 A5 2.12236 0.00061 0.00000 0.00467 0.00302 2.12537 A6 2.09472 0.00032 0.00000 -0.00911 -0.00841 2.08631 A7 2.09142 0.00068 0.00000 -0.00509 -0.00388 2.08753 A8 1.79913 -0.00475 0.00000 -0.02301 -0.02606 1.77306 A9 2.15085 0.00006 0.00000 -0.01813 -0.01873 2.13211 A10 1.74964 0.00291 0.00000 0.01817 0.02001 1.76965 A11 1.97583 0.00042 0.00000 0.02018 0.01981 1.99564 A12 1.49141 -0.00082 0.00000 0.01674 0.01685 1.50826 A13 2.12407 -0.00117 0.00000 -0.01317 -0.01314 2.11093 A14 1.69212 -0.00105 0.00000 0.01411 0.01102 1.70314 A15 2.09483 0.00222 0.00000 0.01029 0.01074 2.10556 A16 1.79183 0.00142 0.00000 -0.00882 -0.00662 1.78521 A17 1.99806 -0.00038 0.00000 -0.00071 -0.00087 1.99719 A18 1.56399 -0.00191 0.00000 0.00532 0.00536 1.56935 A19 1.68558 -0.00178 0.00000 -0.02597 -0.02524 1.66034 A20 1.55905 -0.00378 0.00000 -0.01435 -0.01035 1.54870 A21 1.83439 0.00436 0.00000 0.04596 0.04022 1.87461 A22 2.00611 0.00028 0.00000 0.00190 0.00122 2.00734 A23 2.07272 0.00026 0.00000 0.00478 0.00607 2.07879 A24 2.12429 -0.00018 0.00000 -0.01052 -0.01060 2.11369 A25 1.88495 0.00464 0.00000 0.03539 0.02933 1.91427 A26 1.66011 -0.00224 0.00000 -0.03597 -0.03472 1.62539 A27 1.47653 -0.00272 0.00000 0.02934 0.03282 1.50935 A28 2.09933 -0.00130 0.00000 -0.01039 -0.00885 2.09047 A29 2.10543 0.00136 0.00000 0.00335 0.00183 2.10726 A30 2.01861 0.00000 0.00000 -0.00354 -0.00355 2.01506 D1 -0.09542 0.00090 0.00000 0.04164 0.04159 -0.05383 D2 -3.09799 0.00262 0.00000 0.06879 0.06959 -3.02840 D3 2.89573 -0.00011 0.00000 0.01441 0.01346 2.90918 D4 -0.10685 0.00160 0.00000 0.04156 0.04146 -0.06539 D5 0.03662 -0.00007 0.00000 -0.03729 -0.03685 -0.00023 D6 1.94891 0.00053 0.00000 -0.04285 -0.04194 1.90698 D7 -2.70090 -0.00196 0.00000 -0.02674 -0.02729 -2.72819 D8 -2.95386 0.00129 0.00000 -0.00906 -0.00753 -2.96139 D9 -1.04157 0.00189 0.00000 -0.01462 -0.01261 -1.05419 D10 0.59180 -0.00060 0.00000 0.00149 0.00203 0.59384 D11 2.88327 -0.00135 0.00000 0.03454 0.03352 2.91679 D12 0.96155 -0.00195 0.00000 0.03034 0.02851 0.99007 D13 -0.66420 0.00221 0.00000 0.03009 0.02985 -0.63434 D14 -0.11641 0.00052 0.00000 0.06142 0.06113 -0.05528 D15 -2.03813 -0.00009 0.00000 0.05722 0.05612 -1.98201 D16 2.61931 0.00408 0.00000 0.05697 0.05746 2.67677 D17 -0.41477 -0.00111 0.00000 -0.16400 -0.16345 -0.57821 D18 -2.58168 -0.00019 0.00000 -0.14788 -0.14699 -2.72867 D19 1.68822 -0.00018 0.00000 -0.14814 -0.14665 1.54157 D20 -2.58110 -0.00124 0.00000 -0.15711 -0.15722 -2.73832 D21 1.53517 -0.00032 0.00000 -0.14099 -0.14076 1.39441 D22 -0.47812 -0.00031 0.00000 -0.14126 -0.14042 -0.61854 D23 1.73357 -0.00150 0.00000 -0.18016 -0.18049 1.55307 D24 -0.43335 -0.00058 0.00000 -0.16404 -0.16403 -0.59738 D25 -2.44664 -0.00057 0.00000 -0.16430 -0.16369 -2.61033 D26 -0.80667 0.00033 0.00000 -0.13898 -0.13812 -0.94479 D27 -2.81441 0.00058 0.00000 -0.13809 -0.13752 -2.95193 D28 1.32595 0.00126 0.00000 -0.12991 -0.12955 1.19641 D29 1.37059 -0.00086 0.00000 -0.15070 -0.15027 1.22031 D30 -0.63715 -0.00061 0.00000 -0.14980 -0.14968 -0.78683 D31 -2.77997 0.00007 0.00000 -0.14163 -0.14170 -2.92167 D32 -2.90484 -0.00158 0.00000 -0.15099 -0.15052 -3.05536 D33 1.37061 -0.00133 0.00000 -0.15009 -0.14993 1.22069 D34 -0.77221 -0.00066 0.00000 -0.14192 -0.14195 -0.91416 D35 -0.52628 0.00067 0.00000 0.16451 0.16744 -0.35884 D36 1.34747 0.00045 0.00000 0.13863 0.13933 1.48680 D37 -2.17453 0.00062 0.00000 0.10555 0.10767 -2.06686 D38 1.33188 0.00145 0.00000 0.16482 0.16576 1.49764 D39 -3.07756 0.00124 0.00000 0.13893 0.13764 -2.93992 D40 -0.31638 0.00140 0.00000 0.10586 0.10599 -0.21039 D41 -2.25014 0.00248 0.00000 0.15541 0.15766 -2.09248 D42 -0.37639 0.00226 0.00000 0.12952 0.12954 -0.24685 D43 2.38479 0.00243 0.00000 0.09645 0.09789 2.48268 Item Value Threshold Converged? Maximum Force 0.034558 0.000450 NO RMS Force 0.004780 0.000300 NO Maximum Displacement 0.302443 0.001800 NO RMS Displacement 0.086969 0.001200 NO Predicted change in Energy=-4.966348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104034 -1.507833 5.979310 2 1 0 1.286995 -2.537651 6.325111 3 6 0 2.115973 -0.556445 6.146436 4 1 0 3.037552 -0.866876 6.665960 5 6 0 1.913830 0.773772 5.860843 6 1 0 2.647222 1.519403 6.199181 7 6 0 -0.164896 -1.134896 5.592006 8 1 0 -0.997890 -1.850084 5.622719 9 6 0 -0.595870 0.127005 7.228086 10 1 0 -0.375482 -0.629080 7.996217 11 1 0 -1.643394 0.160064 6.895311 12 6 0 0.222627 1.236104 7.121820 13 1 0 -0.087510 2.085385 6.497183 14 1 0 0.956767 1.469407 7.905343 15 1 0 1.287943 1.103250 5.018348 16 1 0 -0.315524 -0.289631 4.902437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101625 0.000000 3 C 1.398960 2.155065 0.000000 4 H 2.149605 2.443792 1.102533 0.000000 5 C 2.423948 3.402056 1.375464 2.145388 0.000000 6 H 3.404986 4.280860 2.143398 2.462634 1.099229 7 C 1.378140 2.147825 2.417511 3.388345 2.834852 8 H 2.159254 2.487328 3.412320 4.282504 3.926759 9 C 2.668672 3.385401 2.998527 3.808614 2.930232 10 H 2.651243 3.032997 3.103919 3.670822 3.430564 11 H 3.342050 4.023676 3.899620 4.797756 3.755077 12 C 3.100225 4.001106 2.783767 3.543181 2.159626 13 H 3.820888 4.826110 3.457980 4.302365 2.476009 14 H 3.548979 4.320035 2.922600 3.365109 2.362173 15 H 2.788373 3.868306 2.170899 3.107596 1.100040 16 H 2.158429 3.105746 2.744249 3.832277 2.649413 6 7 8 9 10 6 H 0.000000 7 C 3.914330 0.000000 8 H 4.997259 1.098324 0.000000 9 C 3.676284 2.110661 2.578315 0.000000 10 H 4.120929 2.465852 2.740755 1.100118 0.000000 11 H 4.554315 2.358279 2.465129 1.099608 1.855355 12 C 2.609632 2.848183 3.641638 1.382508 2.145044 13 H 2.808541 3.345975 4.132965 2.151256 3.114218 14 H 2.402317 3.659515 4.477732 2.161343 2.487327 15 H 1.848023 2.729308 3.783184 3.063454 3.825658 16 H 3.705674 1.101212 1.849174 2.379249 3.112924 11 12 13 14 15 11 H 0.000000 12 C 2.165919 0.000000 13 H 2.507218 1.098925 0.000000 14 H 3.081458 1.098772 1.858187 0.000000 15 H 3.606290 2.361598 2.245754 2.928906 0.000000 16 H 2.436598 2.746477 2.869827 3.705454 2.127125 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 1.243618 0.747215 -0.229250 2 1 0 1.853316 1.334424 -0.934254 3 6 0 1.275035 -0.648481 -0.319449 4 1 0 1.870970 -1.101541 -1.128880 5 6 0 0.443807 -1.442030 0.436356 6 1 0 0.342278 -2.509087 0.192666 7 6 0 0.320493 1.387015 0.569354 8 1 0 0.183366 2.475320 0.513649 9 6 0 -1.419357 0.665799 -0.383358 10 1 0 -1.126734 1.001030 -1.389466 11 1 0 -2.007999 1.391936 0.195749 12 6 0 -1.501527 -0.689588 -0.123545 13 1 0 -1.971086 -1.039515 0.806349 14 1 0 -1.473761 -1.421149 -0.942903 15 1 0 0.169396 -1.184930 1.470129 16 1 0 -0.012162 0.933930 1.516308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893777 3.8306891 2.4502964 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 142.1603186546 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000806 -0.001502 0.006346 Ang= -0.75 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) = 0.113814409860 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075881 -0.002560556 0.000623324 2 1 0.000244855 0.000096886 0.000817644 3 6 0.001766718 -0.001264063 0.000519613 4 1 -0.000112902 -0.000019145 0.000328224 5 6 0.001917065 0.003653712 -0.002599554 6 1 0.000118911 0.000440579 -0.000330792 7 6 -0.000889224 -0.000449107 -0.003906502 8 1 0.000565388 -0.000862144 0.000680684 9 6 0.001593886 0.005511972 0.002624438 10 1 -0.001138009 -0.000164047 0.000440597 11 1 0.000737553 -0.000068848 -0.002675595 12 6 -0.003582673 -0.003509943 0.002432692 13 1 -0.000160626 0.000735994 0.000703625 14 1 0.001130505 -0.001241483 -0.000592058 15 1 -0.001185731 -0.001037796 0.000425508 16 1 -0.001081596 0.000737989 0.000508151 ------------------------------------------------------------------- Cartesian Forces: Max 0.005511972 RMS 0.001729970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003785321 RMS 0.000804691 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12322 -0.00017 0.00816 0.00896 0.01516 Eigenvalues --- 0.01646 0.02143 0.02484 0.02873 0.03357 Eigenvalues --- 0.03430 0.03577 0.03630 0.04160 0.04424 Eigenvalues --- 0.04676 0.04949 0.05040 0.05479 0.07006 Eigenvalues --- 0.07113 0.07604 0.08109 0.09719 0.09952 Eigenvalues --- 0.10448 0.12192 0.14877 0.29725 0.38588 Eigenvalues --- 0.38710 0.38785 0.38862 0.39425 0.40155 Eigenvalues --- 0.40316 0.41713 0.42367 0.43415 0.44911 Eigenvalues --- 0.54659 0.71382 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 D13 1 0.63092 0.55471 0.19311 -0.15158 0.14766 D37 D10 R14 D7 D16 1 0.14217 -0.14206 -0.13854 -0.12006 0.11702 RFO step: Lambda0=9.771918871D-05 Lambda=-2.53538815D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10543227 RMS(Int)= 0.00914290 Iteration 2 RMS(Cart)= 0.01051268 RMS(Int)= 0.00191682 Iteration 3 RMS(Cart)= 0.00007045 RMS(Int)= 0.00191577 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00191577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08177 0.00021 0.00000 0.00011 0.00011 2.08188 R2 2.64365 0.00184 0.00000 0.00134 0.00263 2.64628 R3 2.60431 0.00214 0.00000 -0.00672 -0.00518 2.59913 R4 2.08349 0.00007 0.00000 -0.00021 -0.00021 2.08328 R5 2.59925 0.00282 0.00000 -0.02405 -0.02427 2.57498 R6 2.07724 0.00028 0.00000 -0.00099 -0.00099 2.07625 R7 4.08110 0.00183 0.00000 -0.07849 -0.07904 4.00206 R8 2.07877 0.00004 0.00000 0.00217 0.00217 2.08094 R9 2.07553 0.00015 0.00000 0.00220 0.00220 2.07774 R10 3.98857 0.00206 0.00000 0.00048 0.00009 3.98866 R11 2.08099 0.00040 0.00000 0.00051 0.00051 2.08150 R12 2.07892 0.00019 0.00000 -0.00122 -0.00122 2.07770 R13 2.07796 0.00011 0.00000 0.00129 0.00129 2.07925 R14 2.61256 -0.00379 0.00000 0.02286 0.02169 2.63425 R15 2.07667 0.00021 0.00000 0.00021 0.00021 2.07687 R16 2.07638 0.00007 0.00000 0.00061 0.00061 2.07699 A1 2.06929 -0.00013 0.00000 -0.00476 -0.00512 2.06417 A2 2.08760 0.00078 0.00000 -0.00046 -0.00041 2.08719 A3 2.11247 -0.00066 0.00000 0.00091 0.00067 2.11314 A4 2.05945 0.00000 0.00000 0.00251 0.00319 2.06264 A5 2.12537 -0.00006 0.00000 -0.01204 -0.01389 2.11149 A6 2.08631 0.00002 0.00000 0.00700 0.00779 2.09410 A7 2.08753 0.00006 0.00000 0.01648 0.01773 2.10526 A8 1.77306 -0.00084 0.00000 -0.01604 -0.02064 1.75242 A9 2.13211 -0.00010 0.00000 -0.01764 -0.01813 2.11399 A10 1.76965 0.00046 0.00000 0.00779 0.01061 1.78026 A11 1.99564 0.00029 0.00000 0.00108 0.00085 1.99649 A12 1.50826 -0.00023 0.00000 0.00708 0.00759 1.51585 A13 2.11093 -0.00047 0.00000 -0.00866 -0.00844 2.10249 A14 1.70314 -0.00033 0.00000 0.01518 0.01221 1.71534 A15 2.10556 0.00056 0.00000 0.00942 0.00967 2.11523 A16 1.78521 0.00025 0.00000 -0.01035 -0.00778 1.77743 A17 1.99719 0.00017 0.00000 -0.00368 -0.00381 1.99337 A18 1.56935 -0.00051 0.00000 0.00300 0.00255 1.57190 A19 1.66034 -0.00042 0.00000 -0.03557 -0.03276 1.62758 A20 1.54870 -0.00089 0.00000 0.01741 0.02200 1.57071 A21 1.87461 0.00064 0.00000 0.03350 0.02492 1.89953 A22 2.00734 0.00013 0.00000 0.00459 0.00421 2.01155 A23 2.07879 0.00032 0.00000 0.00665 0.00797 2.08676 A24 2.11369 -0.00019 0.00000 -0.01864 -0.01883 2.09486 A25 1.91427 0.00090 0.00000 0.01292 0.00414 1.91841 A26 1.62539 -0.00050 0.00000 -0.03193 -0.02892 1.59647 A27 1.50935 -0.00057 0.00000 0.05785 0.06255 1.57190 A28 2.09047 -0.00037 0.00000 0.00192 0.00299 2.09346 A29 2.10726 0.00036 0.00000 -0.02232 -0.02324 2.08401 A30 2.01506 0.00007 0.00000 0.00559 0.00548 2.02054 D1 -0.05383 0.00019 0.00000 0.04253 0.04277 -0.01106 D2 -3.02840 0.00044 0.00000 0.05925 0.06076 -2.96765 D3 2.90918 0.00018 0.00000 0.01489 0.01404 2.92322 D4 -0.06539 0.00043 0.00000 0.03161 0.03202 -0.03337 D5 -0.00023 0.00005 0.00000 -0.02661 -0.02608 -0.02631 D6 1.90698 -0.00003 0.00000 -0.03190 -0.03025 1.87672 D7 -2.72819 -0.00073 0.00000 -0.01751 -0.01793 -2.74611 D8 -2.96139 0.00015 0.00000 0.00175 0.00350 -2.95789 D9 -1.05419 0.00007 0.00000 -0.00355 -0.00067 -1.05486 D10 0.59384 -0.00063 0.00000 0.01084 0.01165 0.60549 D11 2.91679 -0.00020 0.00000 0.06263 0.06084 2.97764 D12 0.99007 -0.00022 0.00000 0.05692 0.05453 1.04460 D13 -0.63434 0.00062 0.00000 0.06288 0.06248 -0.57187 D14 -0.05528 0.00006 0.00000 0.08005 0.07963 0.02435 D15 -1.98201 0.00004 0.00000 0.07434 0.07332 -1.90869 D16 2.67677 0.00087 0.00000 0.08030 0.08126 2.75803 D17 -0.57821 -0.00071 0.00000 -0.21226 -0.21180 -0.79001 D18 -2.72867 -0.00034 0.00000 -0.20345 -0.20309 -2.93176 D19 1.54157 -0.00041 0.00000 -0.21221 -0.21087 1.33070 D20 -2.73832 -0.00063 0.00000 -0.22709 -0.22718 -2.96550 D21 1.39441 -0.00026 0.00000 -0.21829 -0.21847 1.17594 D22 -0.61854 -0.00034 0.00000 -0.22705 -0.22625 -0.84479 D23 1.55307 -0.00090 0.00000 -0.22973 -0.22987 1.32320 D24 -0.59738 -0.00053 0.00000 -0.22093 -0.22116 -0.81854 D25 -2.61033 -0.00060 0.00000 -0.22969 -0.22894 -2.83927 D26 -0.94479 -0.00017 0.00000 -0.17061 -0.17037 -1.11516 D27 -2.95193 -0.00021 0.00000 -0.17614 -0.17554 -3.12747 D28 1.19641 0.00019 0.00000 -0.16833 -0.16853 1.02787 D29 1.22031 -0.00071 0.00000 -0.17769 -0.17753 1.04278 D30 -0.78683 -0.00075 0.00000 -0.18323 -0.18269 -0.96952 D31 -2.92167 -0.00035 0.00000 -0.17542 -0.17569 -3.09736 D32 -3.05536 -0.00064 0.00000 -0.18179 -0.18162 3.04621 D33 1.22069 -0.00068 0.00000 -0.18733 -0.18678 1.03390 D34 -0.91416 -0.00027 0.00000 -0.17952 -0.17978 -1.09394 D35 -0.35884 0.00050 0.00000 0.21170 0.21295 -0.14588 D36 1.48680 0.00029 0.00000 0.18118 0.18074 1.66753 D37 -2.06686 0.00047 0.00000 0.14118 0.14315 -1.92371 D38 1.49764 0.00056 0.00000 0.19320 0.19280 1.69044 D39 -2.93992 0.00035 0.00000 0.16268 0.16059 -2.77933 D40 -0.21039 0.00053 0.00000 0.12268 0.12300 -0.08739 D41 -2.09248 0.00125 0.00000 0.17568 0.17746 -1.91502 D42 -0.24685 0.00104 0.00000 0.14515 0.14524 -0.10160 D43 2.48268 0.00122 0.00000 0.10515 0.10766 2.59034 Item Value Threshold Converged? Maximum Force 0.003785 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.381292 0.001800 NO RMS Displacement 0.109173 0.001200 NO Predicted change in Energy=-2.530669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129651 -1.497262 6.004084 2 1 0 1.328418 -2.497926 6.419856 3 6 0 2.122082 -0.517427 6.130534 4 1 0 3.056181 -0.786577 6.650490 5 6 0 1.865502 0.784700 5.821714 6 1 0 2.592561 1.571480 6.065660 7 6 0 -0.144226 -1.169699 5.602005 8 1 0 -0.957127 -1.906882 5.670057 9 6 0 -0.627829 0.154481 7.172915 10 1 0 -0.565396 -0.631866 7.938810 11 1 0 -1.626488 0.306849 6.736909 12 6 0 0.295982 1.198361 7.182069 13 1 0 0.062476 2.142140 6.669592 14 1 0 1.023857 1.267636 8.002685 15 1 0 1.159175 1.050986 5.019963 16 1 0 -0.322442 -0.367100 4.868970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101683 0.000000 3 C 1.400352 2.153135 0.000000 4 H 2.152773 2.442760 1.102424 0.000000 5 C 2.404597 3.379626 1.362621 2.138574 0.000000 6 H 3.400158 4.275931 2.142216 2.473339 1.098702 7 C 1.375401 2.145169 2.416806 3.389500 2.811931 8 H 2.152674 2.476944 3.409421 4.280535 3.903185 9 C 2.680142 3.380720 3.016625 3.838027 2.905103 10 H 2.713902 3.062015 3.241218 3.847015 3.521083 11 H 3.374634 4.086411 3.885730 4.809412 3.641417 12 C 3.057620 3.912727 2.717406 3.441113 2.117800 13 H 3.850585 4.816138 3.406736 4.188081 2.410901 14 H 3.413248 4.096043 2.810248 3.190387 2.387097 15 H 2.731836 3.818785 2.149529 3.103851 1.101186 16 H 2.162018 3.109824 2.754966 3.842509 2.649804 6 7 8 9 10 6 H 0.000000 7 C 3.901159 0.000000 8 H 4.985558 1.099490 0.000000 9 C 3.688470 2.110707 2.572205 0.000000 10 H 4.282070 2.434607 2.631798 1.099471 0.000000 11 H 4.455361 2.380190 2.546924 1.100289 1.857867 12 C 2.580671 2.880642 3.674099 1.393986 2.159713 13 H 2.663028 3.485791 4.293394 2.163479 3.114522 14 H 2.511020 3.615009 4.409424 2.157708 2.477482 15 H 1.849052 2.639899 3.694637 2.938079 3.784945 16 H 3.699649 1.101484 1.848106 2.381904 3.090800 11 12 13 14 15 11 H 0.000000 12 C 2.165376 0.000000 13 H 2.495079 1.099034 0.000000 14 H 3.090248 1.099096 1.861760 0.000000 15 H 3.355825 2.332708 2.261557 2.993640 0.000000 16 H 2.375697 2.860689 3.112343 3.782202 2.056442 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 1.246966 0.709963 -0.268198 2 1 0 1.819598 1.252721 -1.037100 3 6 0 1.248226 -0.689901 -0.305156 4 1 0 1.813949 -1.188973 -1.109035 5 6 0 0.406096 -1.413148 0.485077 6 1 0 0.300429 -2.497731 0.344860 7 6 0 0.369761 1.398064 0.537255 8 1 0 0.255717 2.486815 0.434816 9 6 0 -1.432878 0.692745 -0.304234 10 1 0 -1.231154 1.155669 -1.280884 11 1 0 -2.005032 1.314352 0.400664 12 6 0 -1.466960 -0.696581 -0.195559 13 1 0 -1.986626 -1.168141 0.650286 14 1 0 -1.374087 -1.311209 -1.101992 15 1 0 0.112698 -1.052985 1.483482 16 1 0 0.067241 1.002634 1.519794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3934929 3.8831753 2.4732048 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 142.4162146351 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.003381 -0.003557 0.007107 Ang= 0.99 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) = 0.112752836609 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005988555 -0.002978885 0.004805813 2 1 0.000570509 -0.000576993 -0.000606755 3 6 0.003874974 -0.020569782 0.005376623 4 1 0.000521817 -0.000679114 -0.000736164 5 6 -0.003290311 0.021707586 -0.006474721 6 1 0.000130091 0.000594959 0.000676641 7 6 -0.007254118 0.001115103 -0.002926343 8 1 0.000420950 -0.000231657 0.000516869 9 6 0.006534607 0.010252060 -0.000459691 10 1 -0.000068373 0.000076882 -0.000301816 11 1 0.000885736 -0.000269380 -0.001038017 12 6 -0.008840822 -0.009894278 0.002760752 13 1 -0.000380660 0.000192328 0.000542479 14 1 0.000782501 0.000130339 -0.000564116 15 1 0.000689527 0.000867307 -0.001924302 16 1 -0.000564982 0.000263526 0.000352750 ------------------------------------------------------------------- Cartesian Forces: Max 0.021707586 RMS 0.005525503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022158526 RMS 0.002886366 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12216 0.00030 0.00756 0.01044 0.01509 Eigenvalues --- 0.01636 0.02208 0.02518 0.02877 0.03360 Eigenvalues --- 0.03409 0.03600 0.03769 0.04184 0.04483 Eigenvalues --- 0.04714 0.05036 0.05146 0.05424 0.06972 Eigenvalues --- 0.07129 0.07669 0.08168 0.09658 0.10203 Eigenvalues --- 0.10456 0.12383 0.14887 0.32357 0.38592 Eigenvalues --- 0.38710 0.38787 0.38863 0.39540 0.40175 Eigenvalues --- 0.40338 0.41718 0.42373 0.43730 0.45101 Eigenvalues --- 0.54800 0.71915 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.62429 0.55428 0.18062 0.17082 -0.16416 D16 D10 D7 D37 R14 1 0.14915 -0.13468 -0.12508 0.12462 -0.11889 RFO step: Lambda0=6.521081093D-07 Lambda=-4.04785876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06092541 RMS(Int)= 0.00229351 Iteration 2 RMS(Cart)= 0.00266248 RMS(Int)= 0.00074536 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00074535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08188 0.00040 0.00000 0.00066 0.00066 2.08253 R2 2.64628 -0.00010 0.00000 -0.01041 -0.00980 2.63649 R3 2.59913 0.00810 0.00000 0.02982 0.03031 2.62944 R4 2.08328 0.00026 0.00000 -0.00331 -0.00331 2.07997 R5 2.57498 0.02216 0.00000 0.07996 0.08011 2.65509 R6 2.07625 0.00066 0.00000 -0.00171 -0.00171 2.07454 R7 4.00206 0.00227 0.00000 -0.00014 -0.00047 4.00160 R8 2.08094 0.00117 0.00000 0.00069 0.00069 2.08163 R9 2.07774 -0.00012 0.00000 -0.00232 -0.00232 2.07541 R10 3.98866 0.00057 0.00000 -0.00606 -0.00617 3.98249 R11 2.08150 0.00005 0.00000 -0.00237 -0.00237 2.07913 R12 2.07770 -0.00027 0.00000 0.00224 0.00224 2.07994 R13 2.07925 -0.00043 0.00000 0.00012 0.00012 2.07936 R14 2.63425 -0.01001 0.00000 -0.07739 -0.07801 2.55624 R15 2.07687 -0.00001 0.00000 0.00353 0.00353 2.08040 R16 2.07699 0.00011 0.00000 0.00308 0.00308 2.08007 A1 2.06417 0.00005 0.00000 0.00852 0.00794 2.07212 A2 2.08719 0.00083 0.00000 -0.00319 -0.00391 2.08328 A3 2.11314 -0.00094 0.00000 0.00807 0.00690 2.12004 A4 2.06264 -0.00018 0.00000 0.01243 0.01260 2.07524 A5 2.11149 -0.00096 0.00000 -0.00367 -0.00440 2.10709 A6 2.09410 0.00102 0.00000 -0.00511 -0.00477 2.08933 A7 2.10526 0.00034 0.00000 -0.00639 -0.00603 2.09923 A8 1.75242 -0.00313 0.00000 -0.01914 -0.01949 1.73293 A9 2.11399 0.00033 0.00000 -0.01645 -0.01674 2.09725 A10 1.78026 0.00164 0.00000 0.00681 0.00727 1.78753 A11 1.99649 -0.00051 0.00000 0.01462 0.01425 2.01073 A12 1.51585 0.00128 0.00000 0.03653 0.03613 1.55198 A13 2.10249 -0.00103 0.00000 -0.01680 -0.01637 2.08612 A14 1.71534 -0.00015 0.00000 0.02614 0.02417 1.73952 A15 2.11523 0.00109 0.00000 0.00439 0.00455 2.11979 A16 1.77743 0.00105 0.00000 -0.01747 -0.01660 1.76083 A17 1.99337 0.00014 0.00000 0.01622 0.01588 2.00925 A18 1.57190 -0.00127 0.00000 -0.01844 -0.01775 1.55415 A19 1.62758 -0.00244 0.00000 -0.07675 -0.07579 1.55179 A20 1.57071 -0.00097 0.00000 -0.00903 -0.00784 1.56287 A21 1.89953 0.00348 0.00000 0.04295 0.03984 1.93937 A22 2.01155 0.00030 0.00000 -0.01085 -0.01217 1.99938 A23 2.08676 0.00035 0.00000 0.01576 0.01656 2.10332 A24 2.09486 -0.00077 0.00000 0.01146 0.01136 2.10622 A25 1.91841 0.00210 0.00000 0.00634 0.00312 1.92153 A26 1.59647 -0.00134 0.00000 -0.04429 -0.04329 1.55318 A27 1.57190 -0.00051 0.00000 0.01439 0.01594 1.58784 A28 2.09346 -0.00041 0.00000 0.01405 0.01445 2.10791 A29 2.08401 0.00032 0.00000 0.01509 0.01478 2.09879 A30 2.02054 -0.00007 0.00000 -0.02101 -0.02111 1.99943 D1 -0.01106 -0.00015 0.00000 -0.05292 -0.05336 -0.06442 D2 -2.96765 0.00048 0.00000 -0.07481 -0.07533 -3.04298 D3 2.92322 -0.00037 0.00000 0.02014 0.01961 2.94283 D4 -0.03337 0.00026 0.00000 -0.00174 -0.00236 -0.03573 D5 -0.02631 0.00056 0.00000 0.13395 0.13400 0.10769 D6 1.87672 0.00136 0.00000 0.12432 0.12400 2.00072 D7 -2.74611 -0.00002 0.00000 0.11956 0.11895 -2.62716 D8 -2.95789 0.00088 0.00000 0.05854 0.05918 -2.89872 D9 -1.05486 0.00168 0.00000 0.04891 0.04918 -1.00568 D10 0.60549 0.00030 0.00000 0.04416 0.04413 0.64962 D11 2.97764 -0.00166 0.00000 -0.00383 -0.00408 2.97356 D12 1.04460 -0.00163 0.00000 0.00388 0.00294 1.04753 D13 -0.57187 -0.00130 0.00000 -0.02427 -0.02446 -0.59633 D14 0.02435 -0.00089 0.00000 -0.02795 -0.02805 -0.00369 D15 -1.90869 -0.00086 0.00000 -0.02023 -0.02103 -1.92972 D16 2.75803 -0.00053 0.00000 -0.04839 -0.04843 2.70960 D17 -0.79001 -0.00055 0.00000 -0.09828 -0.09746 -0.88747 D18 -2.93176 -0.00005 0.00000 -0.09554 -0.09513 -3.02688 D19 1.33070 0.00005 0.00000 -0.07433 -0.07364 1.25706 D20 -2.96550 -0.00032 0.00000 -0.08648 -0.08611 -3.05162 D21 1.17594 0.00017 0.00000 -0.08374 -0.08378 1.09216 D22 -0.84479 0.00028 0.00000 -0.06253 -0.06229 -0.90708 D23 1.32320 -0.00012 0.00000 -0.10929 -0.10915 1.21405 D24 -0.81854 0.00037 0.00000 -0.10655 -0.10682 -0.92536 D25 -2.83927 0.00048 0.00000 -0.08534 -0.08533 -2.92460 D26 -1.11516 0.00085 0.00000 -0.11260 -0.11199 -1.22715 D27 -3.12747 0.00067 0.00000 -0.09911 -0.09932 3.05640 D28 1.02787 0.00116 0.00000 -0.11696 -0.11734 0.91054 D29 1.04278 0.00002 0.00000 -0.12694 -0.12650 0.91628 D30 -0.96952 -0.00016 0.00000 -0.11345 -0.11383 -1.08336 D31 -3.09736 0.00033 0.00000 -0.13129 -0.13185 3.05397 D32 3.04621 -0.00002 0.00000 -0.11627 -0.11554 2.93067 D33 1.03390 -0.00020 0.00000 -0.10278 -0.10287 0.93103 D34 -1.09394 0.00028 0.00000 -0.12062 -0.12089 -1.21483 D35 -0.14588 0.00170 0.00000 0.12744 0.12849 -0.01740 D36 1.66753 0.00123 0.00000 0.08303 0.08318 1.75072 D37 -1.92371 0.00082 0.00000 0.09797 0.09892 -1.82479 D38 1.69044 0.00118 0.00000 0.06821 0.06835 1.75879 D39 -2.77933 0.00071 0.00000 0.02380 0.02305 -2.75628 D40 -0.08739 0.00029 0.00000 0.03875 0.03878 -0.04860 D41 -1.91502 0.00098 0.00000 0.10509 0.10580 -1.80922 D42 -0.10160 0.00050 0.00000 0.06068 0.06049 -0.04111 D43 2.59034 0.00009 0.00000 0.07563 0.07623 2.66657 Item Value Threshold Converged? Maximum Force 0.022159 0.000450 NO RMS Force 0.002886 0.000300 NO Maximum Displacement 0.210224 0.001800 NO RMS Displacement 0.060825 0.001200 NO Predicted change in Energy=-2.726113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149878 -1.505919 6.024881 2 1 0 1.382164 -2.525412 6.372944 3 6 0 2.131241 -0.520271 6.134056 4 1 0 3.086318 -0.771997 6.619797 5 6 0 1.843954 0.817359 5.814251 6 1 0 2.565828 1.610132 6.049982 7 6 0 -0.150671 -1.196470 5.638976 8 1 0 -0.948369 -1.937819 5.781303 9 6 0 -0.639249 0.206024 7.134173 10 1 0 -0.657328 -0.614078 7.868030 11 1 0 -1.600886 0.392355 6.632868 12 6 0 0.297122 1.178947 7.214464 13 1 0 0.130055 2.161493 6.746840 14 1 0 1.022210 1.183774 8.042604 15 1 0 1.136603 1.052943 5.003342 16 1 0 -0.356493 -0.429167 4.877802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102030 0.000000 3 C 1.395168 2.153782 0.000000 4 H 2.154615 2.457548 1.100674 0.000000 5 C 2.433870 3.420453 1.405013 2.172193 0.000000 6 H 3.422764 4.313709 2.175902 2.504024 1.097798 7 C 1.391441 2.157400 2.430940 3.408853 2.839851 8 H 2.156040 2.475215 3.408500 4.282628 3.922901 9 C 2.713347 3.482287 3.033702 3.885994 2.877884 10 H 2.731038 3.169859 3.285054 3.949419 3.538846 11 H 3.397028 4.180851 3.874335 4.829676 3.566187 12 C 3.057908 3.950664 2.723713 3.455347 2.117553 13 H 3.874426 4.865660 3.401780 4.166652 2.369360 14 H 3.364811 4.083552 2.788597 3.179616 2.403140 15 H 2.755267 3.839366 2.177802 3.121654 1.101553 16 H 2.178150 3.106866 2.788421 3.873632 2.696800 6 7 8 9 10 6 H 0.000000 7 C 3.927506 0.000000 8 H 5.000972 1.098261 0.000000 9 C 3.663264 2.107442 2.553796 0.000000 10 H 4.317539 2.358932 2.488257 1.100655 0.000000 11 H 4.379982 2.369665 2.565278 1.100352 1.851712 12 C 2.586303 2.885357 3.649579 1.352707 2.133790 13 H 2.592798 3.547123 4.347369 2.136753 3.095292 14 H 2.556380 3.580313 4.329089 2.131124 2.466495 15 H 1.857040 2.668513 3.727866 2.900235 3.768764 16 H 3.751361 1.100228 1.855440 2.361065 3.011006 11 12 13 14 15 11 H 0.000000 12 C 2.135279 0.000000 13 H 2.477700 1.100900 0.000000 14 H 3.081288 1.100724 1.852264 0.000000 15 H 3.253549 2.368473 2.298218 3.044227 0.000000 16 H 2.302970 2.910882 3.231339 3.810299 2.107545 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 1.303136 0.630665 -0.271664 2 1 0 1.977672 1.133220 -0.983640 3 6 0 1.222198 -0.761982 -0.293536 4 1 0 1.785803 -1.315639 -1.059888 5 6 0 0.291461 -1.439731 0.511725 6 1 0 0.122849 -2.516063 0.376671 7 6 0 0.443591 1.396042 0.510314 8 1 0 0.374212 2.478436 0.337723 9 6 0 -1.407561 0.750223 -0.262645 10 1 0 -1.181287 1.287374 -1.196298 11 1 0 -1.925659 1.353453 0.497921 12 6 0 -1.496333 -0.599518 -0.251077 13 1 0 -2.056105 -1.120436 0.540934 14 1 0 -1.387995 -1.170422 -1.185916 15 1 0 0.028382 -1.044766 1.505813 16 1 0 0.123173 1.060645 1.507982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3902285 3.8557120 2.4522807 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 142.2321875451 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 0.000196 0.005023 0.028655 Ang= 3.33 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) = 0.113831412885 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005182744 0.002510513 -0.004341104 2 1 -0.000758857 0.001075996 0.002362850 3 6 -0.006225400 0.021325785 -0.007186085 4 1 -0.000248047 0.000532553 -0.000416652 5 6 0.002689634 -0.023627712 0.005428966 6 1 -0.000296471 -0.000962179 0.000732807 7 6 0.008962976 -0.000833851 0.002512136 8 1 0.000007972 -0.000902171 -0.001499336 9 6 -0.026179472 -0.028589449 -0.002272776 10 1 -0.001070262 0.000556758 0.002491228 11 1 -0.001327713 0.000539817 -0.000444670 12 6 0.028011139 0.026908250 0.001170113 13 1 -0.001116598 0.001288691 0.000669052 14 1 0.001138606 0.000148090 0.000079553 15 1 0.001048126 -0.000039251 0.000516947 16 1 0.000547111 0.000068160 0.000196972 ------------------------------------------------------------------- Cartesian Forces: Max 0.028589449 RMS 0.009493634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035651559 RMS 0.004853719 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.12400 -0.02247 0.00170 0.00975 0.01622 Eigenvalues --- 0.01735 0.02232 0.02521 0.02834 0.03293 Eigenvalues --- 0.03402 0.03589 0.03772 0.04098 0.04554 Eigenvalues --- 0.04745 0.05037 0.05287 0.05498 0.07041 Eigenvalues --- 0.07166 0.07671 0.08148 0.09818 0.10273 Eigenvalues --- 0.10485 0.12442 0.14931 0.38484 0.38706 Eigenvalues --- 0.38737 0.38827 0.39060 0.39613 0.40293 Eigenvalues --- 0.40398 0.41756 0.42375 0.45014 0.47593 Eigenvalues --- 0.54946 0.72174 Eigenvectors required to have negative eigenvalues: R7 R10 D39 D13 D43 1 0.62267 0.55345 -0.17695 0.17313 0.17184 D16 D10 D37 D7 R14 1 0.15279 -0.12816 0.11409 -0.11252 -0.11004 RFO step: Lambda0=1.616150880D-05 Lambda=-2.33999961D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06839073 RMS(Int)= 0.00362798 Iteration 2 RMS(Cart)= 0.00333587 RMS(Int)= 0.00073226 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00073220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08253 -0.00041 0.00000 0.00335 0.00335 2.08589 R2 2.63649 0.00007 0.00000 -0.00700 -0.00699 2.62949 R3 2.62944 -0.00781 0.00000 -0.02774 -0.02761 2.60183 R4 2.07997 -0.00052 0.00000 0.00397 0.00397 2.08394 R5 2.65509 -0.02284 0.00000 -0.09396 -0.09410 2.56099 R6 2.07454 -0.00073 0.00000 -0.00257 -0.00257 2.07197 R7 4.00160 -0.00156 0.00000 -0.02155 -0.02148 3.98012 R8 2.08163 -0.00106 0.00000 0.00574 0.00574 2.08737 R9 2.07541 0.00041 0.00000 0.00799 0.00799 2.08340 R10 3.98249 0.00047 0.00000 -0.04585 -0.04591 3.93657 R11 2.07913 -0.00019 0.00000 0.00141 0.00141 2.08054 R12 2.07994 0.00126 0.00000 -0.00045 -0.00045 2.07949 R13 2.07936 0.00145 0.00000 0.00136 0.00136 2.08073 R14 2.55624 0.03565 0.00000 0.17297 0.17297 2.72921 R15 2.08040 0.00104 0.00000 0.00091 0.00091 2.08131 R16 2.08007 0.00081 0.00000 -0.00730 -0.00730 2.07277 A1 2.07212 -0.00055 0.00000 -0.00596 -0.00649 2.06563 A2 2.08328 -0.00081 0.00000 -0.00624 -0.00669 2.07659 A3 2.12004 0.00149 0.00000 0.01870 0.01829 2.13833 A4 2.07524 -0.00101 0.00000 -0.01684 -0.01749 2.05774 A5 2.10709 0.00354 0.00000 0.01511 0.01412 2.12121 A6 2.08933 -0.00231 0.00000 -0.00899 -0.00983 2.07950 A7 2.09923 -0.00031 0.00000 0.02625 0.02637 2.12561 A8 1.73293 0.00357 0.00000 -0.01105 -0.01211 1.72082 A9 2.09725 -0.00049 0.00000 -0.03135 -0.03140 2.06585 A10 1.78753 -0.00321 0.00000 -0.00954 -0.00910 1.77843 A11 2.01073 0.00034 0.00000 0.01290 0.01283 2.02356 A12 1.55198 0.00063 0.00000 -0.00166 -0.00151 1.55047 A13 2.08612 0.00118 0.00000 -0.00985 -0.01022 2.07590 A14 1.73952 0.00124 0.00000 0.02646 0.02573 1.76525 A15 2.11979 -0.00176 0.00000 0.04276 0.04145 2.16123 A16 1.76083 -0.00167 0.00000 -0.09692 -0.09687 1.66396 A17 2.00925 0.00002 0.00000 -0.02171 -0.02088 1.98837 A18 1.55415 0.00163 0.00000 0.04215 0.04021 1.59436 A19 1.55179 0.00419 0.00000 -0.00137 -0.00111 1.55068 A20 1.56287 0.00244 0.00000 0.00931 0.00931 1.57217 A21 1.93937 -0.00640 0.00000 -0.01020 -0.01089 1.92848 A22 1.99938 -0.00013 0.00000 0.03181 0.03180 2.03118 A23 2.10332 -0.00126 0.00000 -0.00405 -0.00398 2.09933 A24 2.10622 0.00149 0.00000 -0.02373 -0.02374 2.08248 A25 1.92153 -0.00424 0.00000 -0.02650 -0.02768 1.89385 A26 1.55318 0.00280 0.00000 -0.09116 -0.09283 1.46034 A27 1.58784 0.00104 0.00000 0.07178 0.07165 1.65949 A28 2.10791 0.00052 0.00000 -0.01518 -0.01862 2.08929 A29 2.09879 0.00005 0.00000 0.02344 0.02351 2.12230 A30 1.99943 -0.00030 0.00000 0.01155 0.01344 2.01287 D1 -0.06442 0.00050 0.00000 -0.21369 -0.21329 -0.27771 D2 -3.04298 -0.00081 0.00000 -0.13754 -0.13712 3.10308 D3 2.94283 0.00149 0.00000 -0.15819 -0.15779 2.78504 D4 -0.03573 0.00017 0.00000 -0.08205 -0.08163 -0.11736 D5 0.10769 -0.00196 0.00000 0.21279 0.21283 0.32052 D6 2.00072 -0.00273 0.00000 0.10950 0.10958 2.11030 D7 -2.62716 -0.00040 0.00000 0.18594 0.18667 -2.44049 D8 -2.89872 -0.00297 0.00000 0.15692 0.15696 -2.74175 D9 -1.00568 -0.00374 0.00000 0.05362 0.05372 -0.95197 D10 0.64962 -0.00141 0.00000 0.13007 0.13081 0.78043 D11 2.97356 0.00179 0.00000 0.06040 0.06006 3.03362 D12 1.04753 0.00339 0.00000 0.06935 0.06949 1.11702 D13 -0.59633 0.00063 0.00000 0.08435 0.08428 -0.51206 D14 -0.00369 0.00033 0.00000 0.13786 0.13783 0.13413 D15 -1.92972 0.00193 0.00000 0.14681 0.14725 -1.78247 D16 2.70960 -0.00082 0.00000 0.16181 0.16204 2.87164 D17 -0.88747 0.00104 0.00000 -0.05193 -0.05096 -0.93843 D18 -3.02688 0.00019 0.00000 0.00875 0.00707 -3.01981 D19 1.25706 0.00047 0.00000 -0.00100 -0.00043 1.25663 D20 -3.05162 0.00115 0.00000 -0.07284 -0.07181 -3.12343 D21 1.09216 0.00030 0.00000 -0.01217 -0.01378 1.07838 D22 -0.90708 0.00058 0.00000 -0.02191 -0.02129 -0.92836 D23 1.21405 0.00092 0.00000 -0.08490 -0.08388 1.13017 D24 -0.92536 0.00007 0.00000 -0.02422 -0.02585 -0.95121 D25 -2.92460 0.00035 0.00000 -0.03397 -0.03335 -2.95795 D26 -1.22715 -0.00148 0.00000 -0.07757 -0.07735 -1.30450 D27 3.05640 -0.00122 0.00000 -0.10919 -0.10896 2.94743 D28 0.91054 -0.00242 0.00000 -0.08490 -0.08455 0.82599 D29 0.91628 -0.00034 0.00000 -0.11080 -0.11045 0.80584 D30 -1.08336 -0.00008 0.00000 -0.14242 -0.14206 -1.22541 D31 3.05397 -0.00128 0.00000 -0.11813 -0.11764 2.93633 D32 2.93067 -0.00011 0.00000 -0.13139 -0.13199 2.79868 D33 0.93103 0.00015 0.00000 -0.16301 -0.16360 0.76743 D34 -1.21483 -0.00105 0.00000 -0.13872 -0.13918 -1.35402 D35 -0.01740 -0.00103 0.00000 0.05813 0.05772 0.04032 D36 1.75072 -0.00012 0.00000 -0.08257 -0.08238 1.66833 D37 -1.82479 0.00054 0.00000 -0.02676 -0.02680 -1.85159 D38 1.75879 -0.00073 0.00000 0.04734 0.04694 1.80573 D39 -2.75628 0.00018 0.00000 -0.09336 -0.09316 -2.84944 D40 -0.04860 0.00085 0.00000 -0.03755 -0.03757 -0.08618 D41 -1.80922 -0.00049 0.00000 0.06588 0.06556 -1.74366 D42 -0.04111 0.00042 0.00000 -0.07481 -0.07454 -0.11565 D43 2.66657 0.00108 0.00000 -0.01901 -0.01896 2.64762 Item Value Threshold Converged? Maximum Force 0.035652 0.000450 NO RMS Force 0.004854 0.000300 NO Maximum Displacement 0.274986 0.001800 NO RMS Displacement 0.069122 0.001200 NO Predicted change in Energy=-1.196726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155147 -1.476056 5.988650 2 1 0 1.437716 -2.516019 6.227427 3 6 0 2.115851 -0.480122 6.134759 4 1 0 3.016901 -0.715017 6.725555 5 6 0 1.852313 0.810921 5.817952 6 1 0 2.569630 1.614178 6.023905 7 6 0 -0.150081 -1.201002 5.647498 8 1 0 -0.934748 -1.930092 5.908666 9 6 0 -0.668994 0.178002 7.120105 10 1 0 -0.728165 -0.649602 7.842940 11 1 0 -1.594148 0.416597 6.572816 12 6 0 0.355509 1.187487 7.251061 13 1 0 0.252014 2.143146 6.713433 14 1 0 1.041702 1.202327 8.106646 15 1 0 1.112159 1.015867 5.024045 16 1 0 -0.440429 -0.498722 4.850853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103805 0.000000 3 C 1.391468 2.147867 0.000000 4 H 2.142040 2.446542 1.102772 0.000000 5 C 2.396965 3.377587 1.355216 2.123322 0.000000 6 H 3.398757 4.287328 2.145763 2.473361 1.096440 7 C 1.376829 2.141656 2.427249 3.380556 2.843672 8 H 2.140142 2.464449 3.385216 4.214172 3.910127 9 C 2.709905 3.534523 3.026449 3.813001 2.907435 10 H 2.769166 3.283967 3.321902 3.908753 3.590623 11 H 3.388511 4.232226 3.841887 4.750332 3.550128 12 C 3.054106 3.991862 2.669429 3.313410 2.106187 13 H 3.799945 4.832175 3.269600 3.976662 2.266642 14 H 3.416506 4.185020 2.805845 3.079778 2.459351 15 H 2.672450 3.745442 2.116381 3.085310 1.104590 16 H 2.189892 3.080889 2.860652 3.938835 2.811959 6 7 8 9 10 6 H 0.000000 7 C 3.932397 0.000000 8 H 4.985558 1.102490 0.000000 9 C 3.708495 2.083145 2.445868 0.000000 10 H 4.394205 2.336277 2.328894 1.100419 0.000000 11 H 4.367213 2.357578 2.526431 1.101074 1.870809 12 C 2.567159 2.920944 3.631265 1.444236 2.213497 13 H 2.475197 3.532877 4.318254 2.208037 3.167961 14 H 2.615720 3.639196 4.306915 2.224632 2.575192 15 H 1.865990 2.626109 3.694733 2.875411 3.755895 16 H 3.860162 1.100973 1.847197 2.379013 3.009675 11 12 13 14 15 11 H 0.000000 12 C 2.203509 0.000000 13 H 2.531612 1.101380 0.000000 14 H 3.149240 1.096862 1.857361 0.000000 15 H 3.175203 2.358299 2.205593 3.089039 0.000000 16 H 2.265841 3.039378 3.305775 3.961120 2.175892 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 1.297039 0.611087 -0.265513 2 1 0 2.048401 1.086729 -0.919428 3 6 0 1.181722 -0.775359 -0.291074 4 1 0 1.640376 -1.315821 -1.135850 5 6 0 0.312064 -1.429324 0.516785 6 1 0 0.145176 -2.509631 0.431539 7 6 0 0.452762 1.410510 0.471899 8 1 0 0.327433 2.466241 0.179993 9 6 0 -1.406647 0.791988 -0.234868 10 1 0 -1.215762 1.352534 -1.162376 11 1 0 -1.901520 1.345505 0.578202 12 6 0 -1.484558 -0.649955 -0.258299 13 1 0 -1.940293 -1.185786 0.589185 14 1 0 -1.437044 -1.212878 -1.198494 15 1 0 0.060869 -0.977108 1.492757 16 1 0 0.158073 1.196536 1.510896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3343335 3.9343273 2.4538905 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 142.2887914060 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.005705 -0.006585 0.000327 Ang= 1.00 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) = 0.121841847143 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015448717 -0.009758874 -0.002237504 2 1 -0.001753965 0.001447141 0.007130913 3 6 0.008771912 -0.033895078 0.011853459 4 1 0.003641496 -0.003041006 -0.004076362 5 6 -0.016421512 0.033269222 -0.005010180 6 1 0.000262668 0.001090427 0.000722163 7 6 -0.019650608 0.009525435 0.005907816 8 1 0.001445754 -0.004619759 -0.006789653 9 6 0.042175551 0.029495233 -0.002617874 10 1 -0.000611898 0.006848867 0.003777846 11 1 0.001812185 0.002441727 0.003570936 12 6 -0.031459550 -0.035500576 -0.016589064 13 1 -0.007799780 0.001247555 0.006619612 14 1 -0.002352439 -0.003860280 -0.000670491 15 1 0.003028210 0.003777217 -0.002697088 16 1 0.003463258 0.001532748 0.001105471 ------------------------------------------------------------------- Cartesian Forces: Max 0.042175551 RMS 0.013861515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053438601 RMS 0.007754724 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12376 -0.00158 0.00731 0.00975 0.01634 Eigenvalues --- 0.01814 0.02281 0.02512 0.02830 0.03354 Eigenvalues --- 0.03395 0.03597 0.03764 0.04152 0.04587 Eigenvalues --- 0.04726 0.05036 0.05260 0.05530 0.07054 Eigenvalues --- 0.07160 0.07649 0.08121 0.09908 0.10145 Eigenvalues --- 0.10387 0.12387 0.14866 0.38571 0.38709 Eigenvalues --- 0.38778 0.38851 0.39506 0.39994 0.40349 Eigenvalues --- 0.40822 0.41797 0.42377 0.45143 0.53033 Eigenvalues --- 0.55444 0.72135 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 D13 1 0.62292 0.55887 0.17327 -0.16875 0.16396 D10 D16 D7 R14 D37 1 -0.14015 0.13842 -0.12946 -0.11888 0.11549 RFO step: Lambda0=3.317946407D-04 Lambda=-1.47616560D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08316936 RMS(Int)= 0.00368465 Iteration 2 RMS(Cart)= 0.00429104 RMS(Int)= 0.00106984 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00106981 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08589 -0.00027 0.00000 -0.00287 -0.00287 2.08302 R2 2.62949 -0.00333 0.00000 0.00635 0.00687 2.63636 R3 2.60183 0.01438 0.00000 0.01466 0.01505 2.61688 R4 2.08394 0.00144 0.00000 -0.00121 -0.00121 2.08273 R5 2.56099 0.03755 0.00000 0.04983 0.04995 2.61094 R6 2.07197 0.00111 0.00000 0.00298 0.00298 2.07495 R7 3.98012 -0.00204 0.00000 0.04192 0.04212 4.02223 R8 2.08737 0.00061 0.00000 -0.00500 -0.00500 2.08238 R9 2.08340 0.00042 0.00000 -0.00491 -0.00491 2.07849 R10 3.93657 0.00029 0.00000 0.02952 0.02896 3.96553 R11 2.08054 -0.00074 0.00000 -0.00099 -0.00099 2.07954 R12 2.07949 -0.00264 0.00000 -0.00095 -0.00095 2.07854 R13 2.08073 -0.00277 0.00000 -0.00147 -0.00147 2.07926 R14 2.72921 -0.05344 0.00000 -0.09191 -0.09239 2.63682 R15 2.08131 -0.00142 0.00000 -0.00140 -0.00140 2.07991 R16 2.07277 -0.00205 0.00000 0.00305 0.00305 2.07582 A1 2.06563 0.00207 0.00000 0.00318 0.00291 2.06854 A2 2.07659 0.00260 0.00000 0.01043 0.01040 2.08699 A3 2.13833 -0.00493 0.00000 -0.01752 -0.01876 2.11957 A4 2.05774 0.00086 0.00000 0.00501 0.00513 2.06287 A5 2.12121 -0.00598 0.00000 -0.00121 -0.00244 2.11878 A6 2.07950 0.00474 0.00000 0.00601 0.00602 2.08552 A7 2.12561 -0.00141 0.00000 -0.02472 -0.02415 2.10146 A8 1.72082 -0.00294 0.00000 0.01914 0.01675 1.73756 A9 2.06585 0.00311 0.00000 0.03252 0.03235 2.09819 A10 1.77843 0.00351 0.00000 -0.00284 -0.00164 1.77679 A11 2.02356 -0.00179 0.00000 -0.01120 -0.01132 2.01224 A12 1.55047 -0.00003 0.00000 -0.00469 -0.00443 1.54604 A13 2.07590 -0.00372 0.00000 0.00949 0.00998 2.08588 A14 1.76525 -0.00028 0.00000 -0.02918 -0.03119 1.73406 A15 2.16123 0.00131 0.00000 -0.02802 -0.02867 2.13257 A16 1.66396 0.00730 0.00000 0.07119 0.07266 1.73662 A17 1.98837 0.00096 0.00000 0.01092 0.01083 1.99920 A18 1.59436 -0.00245 0.00000 -0.01528 -0.01650 1.57786 A19 1.55068 -0.00217 0.00000 0.04302 0.04484 1.59552 A20 1.57217 0.00110 0.00000 -0.01276 -0.01082 1.56136 A21 1.92848 0.00797 0.00000 -0.00801 -0.01244 1.91604 A22 2.03118 0.00188 0.00000 -0.00930 -0.00950 2.02168 A23 2.09933 0.00053 0.00000 -0.00867 -0.00848 2.09085 A24 2.08248 -0.00507 0.00000 0.00873 0.00891 2.09138 A25 1.89385 0.00653 0.00000 0.02853 0.02437 1.91822 A26 1.46034 0.00127 0.00000 0.08692 0.08748 1.54783 A27 1.65949 -0.00139 0.00000 -0.07615 -0.07448 1.58501 A28 2.08929 -0.00245 0.00000 0.00240 -0.00007 2.08923 A29 2.12230 -0.00220 0.00000 -0.01270 -0.01259 2.10971 A30 2.01287 0.00242 0.00000 -0.00199 -0.00015 2.01272 D1 -0.27771 0.00332 0.00000 0.15778 0.15818 -0.11952 D2 3.10308 0.00446 0.00000 0.11027 0.11139 -3.06871 D3 2.78504 -0.00044 0.00000 0.09999 0.10011 2.88515 D4 -0.11736 0.00069 0.00000 0.05247 0.05332 -0.06403 D5 0.32052 -0.00594 0.00000 -0.19825 -0.19792 0.12260 D6 2.11030 0.00135 0.00000 -0.12841 -0.12741 1.98289 D7 -2.44049 -0.00149 0.00000 -0.17681 -0.17662 -2.61711 D8 -2.74175 -0.00212 0.00000 -0.13979 -0.13890 -2.88066 D9 -0.95197 0.00517 0.00000 -0.06995 -0.06839 -1.02036 D10 0.78043 0.00233 0.00000 -0.11834 -0.11761 0.66282 D11 3.03362 -0.00336 0.00000 -0.06182 -0.06263 2.97099 D12 1.11702 -0.00507 0.00000 -0.06246 -0.06297 1.05405 D13 -0.51206 -0.00399 0.00000 -0.07353 -0.07374 -0.58579 D14 0.13413 -0.00167 0.00000 -0.10976 -0.10988 0.02425 D15 -1.78247 -0.00338 0.00000 -0.11039 -0.11021 -1.89268 D16 2.87164 -0.00231 0.00000 -0.12147 -0.12098 2.75066 D17 -0.93843 -0.00223 0.00000 0.12413 0.12533 -0.81310 D18 -3.01981 -0.00044 0.00000 0.09192 0.09044 -2.92937 D19 1.25663 -0.00305 0.00000 0.08373 0.08465 1.34128 D20 -3.12343 -0.00081 0.00000 0.14468 0.14577 -2.97766 D21 1.07838 0.00098 0.00000 0.11247 0.11088 1.18926 D22 -0.92836 -0.00163 0.00000 0.10428 0.10509 -0.82327 D23 1.13017 0.00075 0.00000 0.15745 0.15848 1.28864 D24 -0.95121 0.00253 0.00000 0.12524 0.12358 -0.82763 D25 -2.95795 -0.00007 0.00000 0.11705 0.11780 -2.84016 D26 -1.30450 0.00366 0.00000 0.14855 0.14852 -1.15598 D27 2.94743 0.00178 0.00000 0.15794 0.15818 3.10561 D28 0.82599 0.00499 0.00000 0.15587 0.15587 0.98185 D29 0.80584 0.00180 0.00000 0.17217 0.17202 0.97785 D30 -1.22541 -0.00008 0.00000 0.18156 0.18167 -1.04374 D31 2.93633 0.00313 0.00000 0.17948 0.17936 3.11569 D32 2.79868 0.00298 0.00000 0.18626 0.18605 2.98473 D33 0.76743 0.00111 0.00000 0.19565 0.19571 0.96314 D34 -1.35402 0.00431 0.00000 0.19357 0.19340 -1.16062 D35 0.04032 0.00177 0.00000 -0.14712 -0.14692 -0.10660 D36 1.66833 0.00626 0.00000 -0.02433 -0.02472 1.64362 D37 -1.85159 -0.00015 0.00000 -0.06274 -0.06215 -1.91374 D38 1.80573 0.00464 0.00000 -0.10258 -0.10306 1.70267 D39 -2.84944 0.00912 0.00000 0.02021 0.01914 -2.83030 D40 -0.08618 0.00272 0.00000 -0.01820 -0.01829 -0.10447 D41 -1.74366 -0.00228 0.00000 -0.13028 -0.12962 -1.87328 D42 -0.11565 0.00220 0.00000 -0.00749 -0.00742 -0.12307 D43 2.64762 -0.00420 0.00000 -0.04590 -0.04485 2.60276 Item Value Threshold Converged? Maximum Force 0.053439 0.000450 NO RMS Force 0.007755 0.000300 NO Maximum Displacement 0.297772 0.001800 NO RMS Displacement 0.083140 0.001200 NO Predicted change in Energy=-9.356845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137579 -1.497551 6.001522 2 1 0 1.367979 -2.524234 6.329962 3 6 0 2.122250 -0.518437 6.135954 4 1 0 3.049676 -0.782473 6.669675 5 6 0 1.870164 0.803586 5.823451 6 1 0 2.597122 1.584393 6.083276 7 6 0 -0.154415 -1.175297 5.621309 8 1 0 -0.959698 -1.911456 5.760405 9 6 0 -0.639443 0.163962 7.162317 10 1 0 -0.596576 -0.640097 7.911624 11 1 0 -1.620969 0.331088 6.693995 12 6 0 0.296272 1.198337 7.200926 13 1 0 0.094440 2.136732 6.662330 14 1 0 1.016984 1.276039 8.026269 15 1 0 1.179295 1.057613 5.003416 16 1 0 -0.368281 -0.400311 4.869882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102287 0.000000 3 C 1.395104 2.151694 0.000000 4 H 2.147995 2.444840 1.102132 0.000000 5 C 2.421492 3.403400 1.381647 2.150100 0.000000 6 H 3.411060 4.295634 2.156426 2.480066 1.098015 7 C 1.384795 2.153951 2.424774 3.394051 2.838266 8 H 2.151284 2.473454 3.402931 4.263386 3.922186 9 C 2.695529 3.456726 3.024241 3.840318 2.915442 10 H 2.718641 3.148190 3.249587 3.854590 3.539702 11 H 3.381276 4.149602 3.878762 4.801619 3.628927 12 C 3.068254 3.970475 2.723174 3.433231 2.128474 13 H 3.838336 4.843240 3.382160 4.153943 2.373645 14 H 3.436124 4.176450 2.831086 3.195256 2.409053 15 H 2.743505 3.824259 2.157716 3.108161 1.101947 16 H 2.179944 3.107649 2.796361 3.881718 2.714645 6 7 8 9 10 6 H 0.000000 7 C 3.924316 0.000000 8 H 4.997617 1.099890 0.000000 9 C 3.695579 2.098469 2.524932 0.000000 10 H 4.300107 2.393217 2.525065 1.099914 0.000000 11 H 4.442527 2.360219 2.517514 1.100295 1.864190 12 C 2.586908 2.886598 3.650120 1.395344 2.163819 13 H 2.627509 3.480687 4.279311 2.163421 3.122342 14 H 2.523320 3.628368 4.381956 2.174138 2.507648 15 H 1.858448 2.673286 3.736803 2.960958 3.807048 16 H 3.768951 1.100447 1.851044 2.376382 3.059708 11 12 13 14 15 11 H 0.000000 12 C 2.164466 0.000000 13 H 2.490779 1.100639 0.000000 14 H 3.102689 1.098478 1.858013 0.000000 15 H 3.350728 2.372464 2.256857 3.035078 0.000000 16 H 2.330571 2.903631 3.140631 3.833000 2.130344 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 1.259107 0.703754 -0.262071 2 1 0 1.908943 1.247378 -0.967212 3 6 0 1.249970 -0.690681 -0.304284 4 1 0 1.803962 -1.190714 -1.115305 5 6 0 0.396312 -1.429336 0.492337 6 1 0 0.286134 -2.510506 0.335583 7 6 0 0.362640 1.408558 0.523585 8 1 0 0.225349 2.486705 0.354739 9 6 0 -1.436263 0.698566 -0.290927 10 1 0 -1.225695 1.188380 -1.252984 11 1 0 -1.993709 1.300933 0.441917 12 6 0 -1.471740 -0.694263 -0.215088 13 1 0 -1.959555 -1.181494 0.642845 14 1 0 -1.389045 -1.310443 -1.120703 15 1 0 0.125940 -1.069472 1.498161 16 1 0 0.057513 1.059643 1.521653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3606910 3.8707432 2.4509551 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 142.1593110770 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.005796 0.002934 -0.027817 Ang= -3.27 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) = 0.112740909649 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002005893 -0.000789834 -0.002529069 2 1 -0.001070477 0.000976218 0.002710136 3 6 0.000336197 -0.001749867 0.001122797 4 1 0.000912174 -0.000509380 -0.001575125 5 6 -0.004436788 0.000810899 0.001174759 6 1 -0.000299840 0.000083684 0.000253083 7 6 -0.002186669 0.001583290 0.003797746 8 1 0.000630641 -0.001402038 -0.002385055 9 6 0.009476652 0.006099974 -0.002462733 10 1 -0.001197659 0.001995446 0.001486272 11 1 0.000179376 0.000456912 0.000659693 12 6 -0.004452844 -0.008015049 -0.005119829 13 1 -0.002128799 0.000631167 0.002618261 14 1 -0.000243844 -0.001579677 -0.000238496 15 1 0.001100709 0.000774720 -0.000132237 16 1 0.001375278 0.000633535 0.000619797 ------------------------------------------------------------------- Cartesian Forces: Max 0.009476652 RMS 0.002703047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011661339 RMS 0.001489458 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.12317 0.00114 0.00670 0.00999 0.01547 Eigenvalues --- 0.01795 0.02279 0.02540 0.02841 0.03366 Eigenvalues --- 0.03421 0.03633 0.03767 0.04208 0.04583 Eigenvalues --- 0.04763 0.05036 0.05252 0.05523 0.07056 Eigenvalues --- 0.07179 0.07674 0.08172 0.09836 0.10231 Eigenvalues --- 0.10462 0.12469 0.14921 0.38578 0.38709 Eigenvalues --- 0.38783 0.38854 0.39545 0.40034 0.40376 Eigenvalues --- 0.40949 0.41809 0.42378 0.45259 0.53990 Eigenvalues --- 0.56359 0.72290 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 -0.61965 -0.56057 -0.18114 -0.16725 0.15849 D10 D16 D7 D37 R14 1 0.14092 -0.13794 0.13129 -0.12886 0.12332 RFO step: Lambda0=4.358010718D-05 Lambda=-2.00786481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04494270 RMS(Int)= 0.00130421 Iteration 2 RMS(Cart)= 0.00145053 RMS(Int)= 0.00018249 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00018249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08302 -0.00033 0.00000 -0.00071 -0.00071 2.08231 R2 2.63636 -0.00170 0.00000 0.00414 0.00411 2.64047 R3 2.61688 -0.00003 0.00000 -0.00426 -0.00432 2.61256 R4 2.08273 0.00013 0.00000 -0.00074 -0.00074 2.08199 R5 2.61094 0.00147 0.00000 0.00335 0.00338 2.61432 R6 2.07495 -0.00008 0.00000 0.00190 0.00190 2.07684 R7 4.02223 -0.00234 0.00000 -0.01377 -0.01378 4.00845 R8 2.08238 -0.00041 0.00000 -0.00204 -0.00204 2.08034 R9 2.07849 0.00018 0.00000 -0.00281 -0.00281 2.07568 R10 3.96553 -0.00078 0.00000 0.03224 0.03227 3.99780 R11 2.07954 -0.00024 0.00000 0.00072 0.00072 2.08026 R12 2.07854 -0.00049 0.00000 -0.00044 -0.00044 2.07810 R13 2.07926 -0.00037 0.00000 -0.00080 -0.00080 2.07846 R14 2.63682 -0.01166 0.00000 -0.01279 -0.01277 2.62405 R15 2.07991 -0.00035 0.00000 -0.00128 -0.00128 2.07863 R16 2.07582 -0.00045 0.00000 0.00231 0.00231 2.07813 A1 2.06854 0.00059 0.00000 -0.00267 -0.00276 2.06579 A2 2.08699 0.00021 0.00000 0.00366 0.00358 2.09056 A3 2.11957 -0.00091 0.00000 -0.00514 -0.00554 2.11403 A4 2.06287 0.00044 0.00000 0.00357 0.00344 2.06631 A5 2.11878 -0.00115 0.00000 0.00194 0.00166 2.12044 A6 2.08552 0.00068 0.00000 0.00008 -0.00002 2.08549 A7 2.10146 -0.00062 0.00000 -0.01007 -0.01008 2.09137 A8 1.73756 0.00014 0.00000 0.00107 0.00068 1.73824 A9 2.09819 0.00095 0.00000 0.01447 0.01453 2.11273 A10 1.77679 0.00024 0.00000 -0.00228 -0.00198 1.77481 A11 2.01224 -0.00037 0.00000 -0.00556 -0.00557 2.00668 A12 1.54604 -0.00018 0.00000 0.00581 0.00572 1.55177 A13 2.08588 -0.00061 0.00000 0.01204 0.01191 2.09780 A14 1.73406 0.00022 0.00000 -0.00410 -0.00470 1.72936 A15 2.13257 -0.00038 0.00000 -0.01669 -0.01687 2.11570 A16 1.73662 0.00181 0.00000 0.03435 0.03449 1.77111 A17 1.99920 0.00044 0.00000 0.00239 0.00266 2.00186 A18 1.57786 -0.00053 0.00000 -0.02499 -0.02517 1.55269 A19 1.59552 0.00030 0.00000 -0.00270 -0.00244 1.59308 A20 1.56136 0.00069 0.00000 0.00370 0.00388 1.56523 A21 1.91604 0.00073 0.00000 -0.00197 -0.00252 1.91352 A22 2.02168 0.00013 0.00000 -0.00723 -0.00726 2.01442 A23 2.09085 0.00005 0.00000 -0.00041 -0.00037 2.09048 A24 2.09138 -0.00088 0.00000 0.00755 0.00758 2.09897 A25 1.91822 0.00119 0.00000 0.00644 0.00573 1.92395 A26 1.54783 0.00090 0.00000 0.03580 0.03585 1.58368 A27 1.58501 -0.00032 0.00000 -0.01530 -0.01511 1.56990 A28 2.08923 -0.00074 0.00000 0.00655 0.00609 2.09531 A29 2.10971 -0.00054 0.00000 -0.01423 -0.01417 2.09554 A30 2.01272 0.00062 0.00000 -0.00275 -0.00271 2.01001 D1 -0.11952 0.00121 0.00000 0.13177 0.13172 0.01220 D2 -3.06871 0.00133 0.00000 0.09852 0.09859 -2.97012 D3 2.88515 0.00026 0.00000 0.09709 0.09697 2.98212 D4 -0.06403 0.00038 0.00000 0.06384 0.06383 -0.00020 D5 0.12260 -0.00223 0.00000 -0.10958 -0.10961 0.01299 D6 1.98289 -0.00013 0.00000 -0.06693 -0.06685 1.91604 D7 -2.61711 -0.00072 0.00000 -0.10367 -0.10368 -2.72079 D8 -2.88066 -0.00130 0.00000 -0.07405 -0.07387 -2.95453 D9 -1.02036 0.00080 0.00000 -0.03140 -0.03111 -1.05147 D10 0.66282 0.00021 0.00000 -0.06813 -0.06794 0.59488 D11 2.97099 -0.00066 0.00000 -0.02859 -0.02881 2.94218 D12 1.05405 -0.00080 0.00000 -0.02260 -0.02296 1.03109 D13 -0.58579 -0.00087 0.00000 -0.03310 -0.03323 -0.61903 D14 0.02425 -0.00051 0.00000 -0.06263 -0.06268 -0.03843 D15 -1.89268 -0.00065 0.00000 -0.05665 -0.05683 -1.94951 D16 2.75066 -0.00072 0.00000 -0.06715 -0.06710 2.68355 D17 -0.81310 -0.00068 0.00000 -0.04797 -0.04796 -0.86107 D18 -2.92937 -0.00048 0.00000 -0.07096 -0.07118 -3.00055 D19 1.34128 -0.00111 0.00000 -0.06867 -0.06868 1.27260 D20 -2.97766 -0.00014 0.00000 -0.03672 -0.03667 -3.01433 D21 1.18926 0.00006 0.00000 -0.05971 -0.05989 1.12937 D22 -0.82327 -0.00057 0.00000 -0.05742 -0.05739 -0.88066 D23 1.28864 0.00026 0.00000 -0.03213 -0.03208 1.25656 D24 -0.82763 0.00047 0.00000 -0.05512 -0.05530 -0.88292 D25 -2.84016 -0.00017 0.00000 -0.05283 -0.05280 -2.89296 D26 -1.15598 0.00020 0.00000 -0.03712 -0.03713 -1.19311 D27 3.10561 0.00006 0.00000 -0.02996 -0.02995 3.07566 D28 0.98185 0.00057 0.00000 -0.03926 -0.03924 0.94261 D29 0.97785 0.00016 0.00000 -0.01530 -0.01518 0.96267 D30 -1.04374 0.00002 0.00000 -0.00815 -0.00800 -1.05174 D31 3.11569 0.00054 0.00000 -0.01745 -0.01730 3.09839 D32 2.98473 0.00067 0.00000 -0.01462 -0.01477 2.96995 D33 0.96314 0.00053 0.00000 -0.00746 -0.00760 0.95554 D34 -1.16062 0.00104 0.00000 -0.01677 -0.01689 -1.17751 D35 -0.10660 0.00029 0.00000 0.06152 0.06143 -0.04517 D36 1.64362 0.00183 0.00000 0.11330 0.11319 1.75681 D37 -1.91374 0.00015 0.00000 0.08384 0.08386 -1.82987 D38 1.70267 0.00119 0.00000 0.05658 0.05648 1.75914 D39 -2.83030 0.00273 0.00000 0.10836 0.10824 -2.72207 D40 -0.10447 0.00105 0.00000 0.07891 0.07891 -0.02556 D41 -1.87328 -0.00062 0.00000 0.05457 0.05459 -1.81870 D42 -0.12307 0.00092 0.00000 0.10635 0.10635 -0.01672 D43 2.60276 -0.00077 0.00000 0.07689 0.07702 2.67978 Item Value Threshold Converged? Maximum Force 0.011661 0.000450 NO RMS Force 0.001489 0.000300 NO Maximum Displacement 0.207018 0.001800 NO RMS Displacement 0.044938 0.001200 NO Predicted change in Energy=-1.178496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140866 -1.502149 6.027844 2 1 0 1.361924 -2.500082 6.439512 3 6 0 2.124357 -0.513802 6.118972 4 1 0 3.086605 -0.773982 6.588244 5 6 0 1.852423 0.806979 5.809967 6 1 0 2.580129 1.589468 6.066864 7 6 0 -0.145319 -1.195373 5.624173 8 1 0 -0.947809 -1.938672 5.724204 9 6 0 -0.654260 0.181182 7.147853 10 1 0 -0.655798 -0.617929 7.903311 11 1 0 -1.618873 0.363956 6.652031 12 6 0 0.302885 1.185376 7.208238 13 1 0 0.104977 2.163544 6.745701 14 1 0 1.041519 1.194196 8.022904 15 1 0 1.155625 1.068491 4.998796 16 1 0 -0.336875 -0.409308 4.877698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101911 0.000000 3 C 1.397279 2.151594 0.000000 4 H 2.151784 2.444600 1.101740 0.000000 5 C 2.426079 3.401995 1.383436 2.151362 0.000000 6 H 3.410440 4.283376 2.152717 2.472701 1.099018 7 C 1.382509 2.153792 2.420907 3.398872 2.834591 8 H 2.155299 2.482279 3.409442 4.287139 3.922659 9 C 2.703794 3.428691 3.043404 3.901226 2.909471 10 H 2.743578 3.123525 3.305143 3.969802 3.564215 11 H 3.389412 4.139206 3.881543 4.841538 3.599338 12 C 3.052594 3.910895 2.718725 3.460140 2.121182 13 H 3.876298 4.839739 3.411578 4.188550 2.401964 14 H 3.355654 4.032057 2.777544 3.180307 2.388429 15 H 2.768998 3.853951 2.167230 3.106402 1.100870 16 H 2.168146 3.113923 2.758504 3.844368 2.672360 6 7 8 9 10 6 H 0.000000 7 C 3.921656 0.000000 8 H 5.001154 1.098403 0.000000 9 C 3.689591 2.115544 2.570356 0.000000 10 H 4.326242 2.405930 2.564788 1.099681 0.000000 11 H 4.413153 2.378941 2.571631 1.099874 1.859385 12 C 2.579122 2.894497 3.677807 1.388588 2.157338 13 H 2.629973 3.550042 4.356603 2.160538 3.107319 14 H 2.519852 3.587831 4.365353 2.160457 2.485757 15 H 1.855101 2.684890 3.740813 2.946430 3.815950 16 H 3.730702 1.100827 1.851694 2.367070 3.049520 11 12 13 14 15 11 H 0.000000 12 C 2.162695 0.000000 13 H 2.493783 1.099964 0.000000 14 H 3.105845 1.099699 1.856877 0.000000 15 H 3.305661 2.371173 2.314018 3.028869 0.000000 16 H 2.321576 2.895467 3.210021 3.789923 2.103833 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 1.240281 0.725689 -0.281510 2 1 0 1.823106 1.265737 -1.044969 3 6 0 1.268380 -0.671279 -0.290250 4 1 0 1.881309 -1.178157 -1.052630 5 6 0 0.412479 -1.416288 0.501135 6 1 0 0.323106 -2.499760 0.340071 7 6 0 0.352503 1.417597 0.521264 8 1 0 0.218454 2.500034 0.391455 9 6 0 -1.462925 0.671022 -0.267642 10 1 0 -1.294857 1.197519 -1.218353 11 1 0 -2.019427 1.237203 0.493586 12 6 0 -1.449424 -0.717149 -0.236384 13 1 0 -1.983356 -1.255420 0.560549 14 1 0 -1.295168 -1.287639 -1.163791 15 1 0 0.121140 -1.069972 1.504680 16 1 0 0.057935 1.032905 1.509728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3656481 3.8598388 2.4495438 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 142.1451771674 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.001366 0.000170 -0.008831 Ang= -1.02 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) = 0.111759129943 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000928410 0.000983062 -0.000506978 2 1 -0.000209603 0.000092268 -0.000070532 3 6 0.000176149 -0.000108333 -0.000960775 4 1 -0.000228725 0.000058847 0.000838167 5 6 -0.001447315 -0.001347134 0.000619957 6 1 -0.000212529 0.000028248 -0.000300995 7 6 -0.000286145 0.001203334 0.001223894 8 1 0.000062979 -0.000455378 -0.000018156 9 6 0.004720651 0.002990499 -0.000888951 10 1 -0.000322257 0.000426295 0.000204034 11 1 0.000059311 0.000656316 0.000345422 12 6 -0.002446811 -0.004040457 -0.000777360 13 1 -0.000336276 -0.000274963 -0.000052473 14 1 -0.000551765 -0.000258069 0.000294238 15 1 -0.000109012 0.000215918 0.000370741 16 1 0.000202938 -0.000170452 -0.000320235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720651 RMS 0.001193470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006076027 RMS 0.000732599 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12876 -0.00127 0.00933 0.01029 0.01371 Eigenvalues --- 0.01751 0.02306 0.02566 0.02854 0.03325 Eigenvalues --- 0.03478 0.03617 0.03746 0.04212 0.04522 Eigenvalues --- 0.04928 0.05032 0.05201 0.05535 0.07103 Eigenvalues --- 0.07199 0.07703 0.08155 0.09824 0.10333 Eigenvalues --- 0.10503 0.12566 0.14943 0.38590 0.38709 Eigenvalues --- 0.38791 0.38856 0.39686 0.40041 0.40392 Eigenvalues --- 0.41034 0.41822 0.42380 0.45476 0.54783 Eigenvalues --- 0.57284 0.72542 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.62192 0.55258 0.17833 0.17349 -0.15950 D16 D10 D7 R14 D37 1 0.14871 -0.13715 -0.13117 -0.12558 0.12355 RFO step: Lambda0=3.663778895D-06 Lambda=-1.27579994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08044157 RMS(Int)= 0.00341634 Iteration 2 RMS(Cart)= 0.00429030 RMS(Int)= 0.00113672 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00113671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08231 -0.00015 0.00000 0.00040 0.00040 2.08271 R2 2.64047 -0.00161 0.00000 -0.00185 -0.00098 2.63950 R3 2.61256 -0.00038 0.00000 -0.00242 -0.00207 2.61049 R4 2.08199 0.00014 0.00000 -0.00086 -0.00086 2.08112 R5 2.61432 -0.00102 0.00000 -0.00531 -0.00475 2.60957 R6 2.07684 -0.00019 0.00000 -0.00139 -0.00139 2.07546 R7 4.00845 -0.00098 0.00000 -0.02965 -0.02995 3.97851 R8 2.08034 -0.00015 0.00000 0.00091 0.00091 2.08125 R9 2.07568 0.00026 0.00000 0.00122 0.00122 2.07690 R10 3.99780 -0.00055 0.00000 0.02883 0.02853 4.02633 R11 2.08026 0.00006 0.00000 -0.00013 -0.00013 2.08013 R12 2.07810 -0.00017 0.00000 0.00104 0.00104 2.07913 R13 2.07846 -0.00010 0.00000 0.00002 0.00002 2.07848 R14 2.62405 -0.00608 0.00000 0.00322 0.00236 2.62641 R15 2.07863 -0.00016 0.00000 0.00014 0.00014 2.07877 R16 2.07813 -0.00015 0.00000 0.00100 0.00100 2.07913 A1 2.06579 0.00030 0.00000 0.00236 0.00250 2.06829 A2 2.09056 -0.00006 0.00000 -0.00405 -0.00382 2.08674 A3 2.11403 -0.00027 0.00000 0.00706 0.00604 2.12007 A4 2.06631 0.00031 0.00000 0.00574 0.00595 2.07226 A5 2.12044 -0.00081 0.00000 -0.00908 -0.00972 2.11072 A6 2.08549 0.00044 0.00000 0.00421 0.00452 2.09001 A7 2.09137 -0.00024 0.00000 0.00976 0.01022 2.10159 A8 1.73824 0.00038 0.00000 -0.00889 -0.01120 1.72704 A9 2.11273 0.00040 0.00000 -0.00823 -0.00827 2.10446 A10 1.77481 -0.00014 0.00000 0.00065 0.00219 1.77700 A11 2.00668 -0.00012 0.00000 -0.00209 -0.00223 2.00445 A12 1.55177 -0.00032 0.00000 0.00900 0.00918 1.56095 A13 2.09780 -0.00020 0.00000 -0.00692 -0.00634 2.09145 A14 1.72936 0.00005 0.00000 0.02230 0.02012 1.74948 A15 2.11570 -0.00008 0.00000 0.00263 0.00247 2.11816 A16 1.77111 0.00026 0.00000 -0.01034 -0.00885 1.76225 A17 2.00186 0.00012 0.00000 0.00268 0.00251 2.00437 A18 1.55269 0.00011 0.00000 -0.00855 -0.00841 1.54428 A19 1.59308 0.00019 0.00000 -0.05471 -0.05213 1.54095 A20 1.56523 0.00019 0.00000 0.02427 0.02607 1.59130 A21 1.91352 0.00023 0.00000 0.01775 0.01221 1.92574 A22 2.01442 0.00014 0.00000 -0.00792 -0.00784 2.00659 A23 2.09048 0.00008 0.00000 0.00856 0.00869 2.09917 A24 2.09897 -0.00046 0.00000 0.00338 0.00358 2.10254 A25 1.92395 0.00026 0.00000 -0.01577 -0.02109 1.90286 A26 1.58368 0.00002 0.00000 -0.02413 -0.02159 1.56209 A27 1.56990 0.00018 0.00000 0.04082 0.04286 1.61277 A28 2.09531 -0.00045 0.00000 0.01193 0.01204 2.10735 A29 2.09554 -0.00003 0.00000 -0.00776 -0.00733 2.08822 A30 2.01001 0.00031 0.00000 -0.00445 -0.00444 2.00556 D1 0.01220 -0.00016 0.00000 -0.01887 -0.01891 -0.00671 D2 -2.97012 0.00028 0.00000 -0.02553 -0.02490 -2.99502 D3 2.98212 -0.00039 0.00000 0.01636 0.01580 2.99791 D4 -0.00020 0.00005 0.00000 0.00970 0.00981 0.00961 D5 0.01299 -0.00022 0.00000 0.07097 0.07123 0.08421 D6 1.91604 0.00006 0.00000 0.07080 0.07154 1.98758 D7 -2.72079 0.00021 0.00000 0.07502 0.07459 -2.64620 D8 -2.95453 -0.00002 0.00000 0.03460 0.03554 -2.91899 D9 -1.05147 0.00026 0.00000 0.03444 0.03585 -1.01562 D10 0.59488 0.00041 0.00000 0.03865 0.03890 0.63378 D11 2.94218 -0.00013 0.00000 0.03213 0.03115 2.97332 D12 1.03109 -0.00012 0.00000 0.03356 0.03216 1.06325 D13 -0.61903 -0.00006 0.00000 0.03015 0.02990 -0.58913 D14 -0.03843 0.00033 0.00000 0.02528 0.02499 -0.01344 D15 -1.94951 0.00034 0.00000 0.02670 0.02600 -1.92351 D16 2.68355 0.00040 0.00000 0.02330 0.02374 2.70729 D17 -0.86107 -0.00057 0.00000 -0.15181 -0.15126 -1.01233 D18 -3.00055 -0.00015 0.00000 -0.15016 -0.15032 3.13231 D19 1.27260 -0.00046 0.00000 -0.14615 -0.14588 1.12672 D20 -3.01433 -0.00040 0.00000 -0.15933 -0.15897 3.10989 D21 1.12937 0.00003 0.00000 -0.15768 -0.15803 0.97134 D22 -0.88066 -0.00029 0.00000 -0.15368 -0.15358 -1.03424 D23 1.25656 -0.00019 0.00000 -0.15922 -0.15891 1.09765 D24 -0.88292 0.00023 0.00000 -0.15757 -0.15797 -1.04090 D25 -2.89296 -0.00008 0.00000 -0.15357 -0.15353 -3.04648 D26 -1.19311 -0.00002 0.00000 -0.14226 -0.14281 -1.33592 D27 3.07566 -0.00016 0.00000 -0.13463 -0.13461 2.94105 D28 0.94261 0.00020 0.00000 -0.15231 -0.15288 0.78973 D29 0.96267 -0.00013 0.00000 -0.14526 -0.14553 0.81714 D30 -1.05174 -0.00027 0.00000 -0.13763 -0.13734 -1.18908 D31 3.09839 0.00009 0.00000 -0.15531 -0.15561 2.94279 D32 2.96995 0.00004 0.00000 -0.14513 -0.14533 2.82463 D33 0.95554 -0.00011 0.00000 -0.13751 -0.13713 0.81841 D34 -1.17751 0.00026 0.00000 -0.15519 -0.15540 -1.33291 D35 -0.04517 0.00000 0.00000 0.17196 0.17152 0.12636 D36 1.75681 -0.00004 0.00000 0.13684 0.13596 1.89277 D37 -1.82987 -0.00039 0.00000 0.13503 0.13552 -1.69436 D38 1.75914 0.00042 0.00000 0.11944 0.11849 1.87763 D39 -2.72207 0.00039 0.00000 0.08432 0.08293 -2.63914 D40 -0.02556 0.00004 0.00000 0.08251 0.08248 0.05692 D41 -1.81870 -0.00018 0.00000 0.12800 0.12838 -1.69031 D42 -0.01672 -0.00021 0.00000 0.09288 0.09282 0.07610 D43 2.67978 -0.00056 0.00000 0.09107 0.09238 2.77216 Item Value Threshold Converged? Maximum Force 0.006076 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.265456 0.001800 NO RMS Displacement 0.080392 0.001200 NO Predicted change in Energy=-5.256426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163575 -1.498365 6.046558 2 1 0 1.415773 -2.495537 6.442430 3 6 0 2.128858 -0.491031 6.113263 4 1 0 3.106355 -0.723516 6.564123 5 6 0 1.815066 0.815174 5.793401 6 1 0 2.529006 1.624426 5.997440 7 6 0 -0.132123 -1.230452 5.649452 8 1 0 -0.917967 -1.983127 5.803855 9 6 0 -0.678780 0.230124 7.101180 10 1 0 -0.796073 -0.585878 7.829802 11 1 0 -1.588451 0.483215 6.537101 12 6 0 0.338877 1.164401 7.253314 13 1 0 0.221237 2.190640 6.875060 14 1 0 1.060711 1.053723 8.076241 15 1 0 1.075565 1.037514 5.008113 16 1 0 -0.349252 -0.489419 4.864981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102120 0.000000 3 C 1.396762 2.152878 0.000000 4 H 2.154683 2.452128 1.101283 0.000000 5 C 2.416815 3.397276 1.380923 2.151513 0.000000 6 H 3.408613 4.290851 2.156083 2.483404 1.098285 7 C 1.381413 2.150635 2.423612 3.403137 2.827871 8 H 2.150980 2.473193 3.406644 4.284832 3.911530 9 C 2.737549 3.500047 3.062495 3.940191 2.876080 10 H 2.802287 3.234789 3.392745 4.104854 3.595542 11 H 3.426506 4.231700 3.866159 4.847488 3.499603 12 C 3.037550 3.900305 2.691505 3.420255 2.105335 13 H 3.896560 4.855341 3.377974 4.112529 2.366893 14 H 3.262415 3.923347 2.716705 3.103182 2.416054 15 H 2.741678 3.828245 2.160379 3.105882 1.101352 16 H 2.168580 3.102928 2.774751 3.857862 2.692249 6 7 8 9 10 6 H 0.000000 7 C 3.918294 0.000000 8 H 4.993349 1.099050 0.000000 9 C 3.667726 2.130640 2.576575 0.000000 10 H 4.393079 2.368592 2.464067 1.100230 0.000000 11 H 4.306629 2.417740 2.658955 1.099883 1.855236 12 C 2.566225 2.920536 3.686125 1.389836 2.164237 13 H 2.533104 3.651143 4.457083 2.169051 3.107330 14 H 2.608258 3.539719 4.278009 2.157519 2.489311 15 H 1.853571 2.648300 3.705623 2.847900 3.755044 16 H 3.746355 1.100758 1.853667 2.372112 2.999852 11 12 13 14 15 11 H 0.000000 12 C 2.166003 0.000000 13 H 2.510874 1.100038 0.000000 14 H 3.116488 1.100229 1.854760 0.000000 15 H 3.121223 2.366376 2.354796 3.068208 0.000000 16 H 2.297306 2.985427 3.398322 3.831642 2.093350 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 1.293595 0.622033 -0.299268 2 1 0 1.940057 1.096194 -1.055526 3 6 0 1.212898 -0.772108 -0.270944 4 1 0 1.791585 -1.350968 -1.007738 5 6 0 0.293408 -1.413735 0.535159 6 1 0 0.126947 -2.494899 0.437149 7 6 0 0.469038 1.408176 0.482005 8 1 0 0.403279 2.488686 0.292049 9 6 0 -1.439046 0.758298 -0.208287 10 1 0 -1.282902 1.366860 -1.111491 11 1 0 -1.941215 1.278171 0.620750 12 6 0 -1.474656 -0.628358 -0.295244 13 1 0 -2.062886 -1.221729 0.420283 14 1 0 -1.292229 -1.117782 -1.263586 15 1 0 0.010958 -0.988616 1.511106 16 1 0 0.174996 1.098247 1.496476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3811419 3.8543069 2.4496928 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 142.1719058839 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999390 0.003690 0.000744 0.034733 Ang= 4.00 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) = 0.112141265118 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002283218 -0.001388264 -0.001259204 2 1 -0.000404077 0.000669801 0.001690763 3 6 0.000765320 -0.003172027 -0.001090383 4 1 -0.000185747 -0.000182778 0.000771197 5 6 -0.002111828 0.002562530 0.000146997 6 1 0.000339686 -0.000047668 0.000287220 7 6 -0.001895251 0.001920089 0.000770585 8 1 0.000097625 -0.000286734 -0.000918448 9 6 0.005634083 0.001940401 0.000032810 10 1 0.000458755 0.001234215 0.000711314 11 1 0.000654688 0.001016507 0.000386826 12 6 -0.003867311 -0.005110397 -0.001789814 13 1 -0.001295054 -0.000474426 -0.000412623 14 1 -0.000702855 0.000098888 0.000261639 15 1 0.000170087 0.000874120 -0.000182499 16 1 0.000058661 0.000345743 0.000593621 ------------------------------------------------------------------- Cartesian Forces: Max 0.005634083 RMS 0.001660409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007904109 RMS 0.001024219 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12899 0.00163 0.00961 0.01085 0.01559 Eigenvalues --- 0.01791 0.02305 0.02555 0.02855 0.03302 Eigenvalues --- 0.03453 0.03610 0.03754 0.04177 0.04525 Eigenvalues --- 0.04870 0.05008 0.05201 0.05549 0.07127 Eigenvalues --- 0.07193 0.07720 0.08085 0.09895 0.10402 Eigenvalues --- 0.10501 0.12601 0.14953 0.38591 0.38709 Eigenvalues --- 0.38791 0.38856 0.39732 0.40073 0.40398 Eigenvalues --- 0.41068 0.41827 0.42391 0.45491 0.55099 Eigenvalues --- 0.57460 0.72700 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.62168 0.55392 0.17520 0.16935 -0.16123 D16 D10 D7 R14 D37 1 0.14692 -0.14012 -0.13639 -0.12758 0.11671 RFO step: Lambda0=8.363610387D-06 Lambda=-8.28689722D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03954947 RMS(Int)= 0.00085000 Iteration 2 RMS(Cart)= 0.00106371 RMS(Int)= 0.00026360 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00026360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08271 -0.00009 0.00000 -0.00049 -0.00049 2.08222 R2 2.63950 -0.00099 0.00000 -0.00028 -0.00005 2.63944 R3 2.61049 0.00135 0.00000 0.00250 0.00260 2.61310 R4 2.08112 0.00019 0.00000 0.00086 0.00086 2.08199 R5 2.60957 0.00287 0.00000 0.00231 0.00245 2.61202 R6 2.07546 0.00024 0.00000 0.00120 0.00120 2.07666 R7 3.97851 -0.00069 0.00000 0.02020 0.02014 3.99864 R8 2.08125 0.00019 0.00000 -0.00100 -0.00100 2.08025 R9 2.07690 0.00000 0.00000 0.00011 0.00011 2.07701 R10 4.02633 -0.00076 0.00000 -0.01081 -0.01090 4.01543 R11 2.08013 -0.00020 0.00000 0.00005 0.00005 2.08018 R12 2.07913 -0.00049 0.00000 -0.00097 -0.00097 2.07817 R13 2.07848 -0.00051 0.00000 0.00097 0.00097 2.07945 R14 2.62641 -0.00790 0.00000 -0.01391 -0.01414 2.61227 R15 2.07877 -0.00016 0.00000 0.00041 0.00041 2.07918 R16 2.07913 -0.00028 0.00000 -0.00118 -0.00118 2.07795 A1 2.06829 0.00019 0.00000 -0.00155 -0.00178 2.06650 A2 2.08674 0.00039 0.00000 0.00086 0.00065 2.08740 A3 2.12007 -0.00070 0.00000 -0.00426 -0.00460 2.11547 A4 2.07226 -0.00009 0.00000 -0.00458 -0.00467 2.06759 A5 2.11072 -0.00056 0.00000 0.00187 0.00170 2.11242 A6 2.09001 0.00055 0.00000 -0.00098 -0.00107 2.08894 A7 2.10159 -0.00015 0.00000 -0.00714 -0.00703 2.09456 A8 1.72704 -0.00047 0.00000 0.00660 0.00607 1.73312 A9 2.10446 0.00041 0.00000 0.01517 0.01516 2.11962 A10 1.77700 0.00036 0.00000 -0.00411 -0.00379 1.77321 A11 2.00445 -0.00020 0.00000 -0.00579 -0.00585 1.99860 A12 1.56095 0.00003 0.00000 -0.00742 -0.00738 1.55357 A13 2.09145 -0.00031 0.00000 0.00161 0.00173 2.09318 A14 1.74948 -0.00016 0.00000 -0.00833 -0.00873 1.74075 A15 2.11816 0.00032 0.00000 0.00035 0.00031 2.11848 A16 1.76225 0.00057 0.00000 0.00819 0.00849 1.77074 A17 2.00437 -0.00004 0.00000 -0.00323 -0.00327 2.00110 A18 1.54428 -0.00029 0.00000 0.00374 0.00374 1.54801 A19 1.54095 0.00033 0.00000 0.03685 0.03742 1.57837 A20 1.59130 0.00011 0.00000 -0.01136 -0.01098 1.58032 A21 1.92574 0.00078 0.00000 -0.00431 -0.00564 1.92009 A22 2.00659 0.00073 0.00000 0.00600 0.00596 2.01255 A23 2.09917 -0.00019 0.00000 -0.00293 -0.00303 2.09614 A24 2.10254 -0.00098 0.00000 -0.01057 -0.01056 2.09199 A25 1.90286 0.00102 0.00000 0.01371 0.01252 1.91538 A26 1.56209 -0.00018 0.00000 0.00811 0.00876 1.57085 A27 1.61277 0.00004 0.00000 -0.01706 -0.01659 1.59618 A28 2.10735 -0.00074 0.00000 -0.01466 -0.01463 2.09273 A29 2.08822 -0.00021 0.00000 0.00422 0.00435 2.09257 A30 2.00556 0.00060 0.00000 0.00861 0.00857 2.01414 D1 -0.00671 0.00011 0.00000 0.01137 0.01139 0.00468 D2 -2.99502 0.00084 0.00000 0.03906 0.03918 -2.95583 D3 2.99791 -0.00084 0.00000 -0.03018 -0.03023 2.96769 D4 0.00961 -0.00011 0.00000 -0.00249 -0.00243 0.00717 D5 0.08421 -0.00100 0.00000 -0.06844 -0.06838 0.01583 D6 1.98758 -0.00054 0.00000 -0.06342 -0.06323 1.92435 D7 -2.64620 -0.00091 0.00000 -0.06409 -0.06416 -2.71037 D8 -2.91899 -0.00003 0.00000 -0.02627 -0.02608 -2.94507 D9 -1.01562 0.00044 0.00000 -0.02126 -0.02093 -1.03656 D10 0.63378 0.00007 0.00000 -0.02192 -0.02186 0.61191 D11 2.97332 -0.00059 0.00000 -0.01896 -0.01917 2.95415 D12 1.06325 -0.00066 0.00000 -0.01576 -0.01602 1.04723 D13 -0.58913 -0.00049 0.00000 -0.01413 -0.01419 -0.60332 D14 -0.01344 0.00020 0.00000 0.00931 0.00927 -0.00417 D15 -1.92351 0.00014 0.00000 0.01251 0.01242 -1.91109 D16 2.70729 0.00030 0.00000 0.01414 0.01425 2.72154 D17 -1.01233 -0.00022 0.00000 0.06862 0.06875 -0.94358 D18 3.13231 0.00043 0.00000 0.07828 0.07824 -3.07264 D19 1.12672 -0.00016 0.00000 0.06950 0.06953 1.19626 D20 3.10989 -0.00001 0.00000 0.07528 0.07539 -3.09791 D21 0.97134 0.00065 0.00000 0.08494 0.08488 1.05622 D22 -1.03424 0.00005 0.00000 0.07615 0.07617 -0.95807 D23 1.09765 0.00016 0.00000 0.08325 0.08333 1.18098 D24 -1.04090 0.00082 0.00000 0.09292 0.09282 -0.94808 D25 -3.04648 0.00022 0.00000 0.08413 0.08411 -2.96237 D26 -1.33592 0.00066 0.00000 0.06423 0.06408 -1.27184 D27 2.94105 -0.00007 0.00000 0.05764 0.05763 2.99868 D28 0.78973 0.00075 0.00000 0.07560 0.07553 0.86526 D29 0.81714 0.00047 0.00000 0.06585 0.06576 0.88289 D30 -1.18908 -0.00026 0.00000 0.05926 0.05931 -1.12977 D31 2.94279 0.00055 0.00000 0.07723 0.07721 3.01999 D32 2.82463 0.00040 0.00000 0.06381 0.06374 2.88837 D33 0.81841 -0.00033 0.00000 0.05722 0.05730 0.87570 D34 -1.33291 0.00049 0.00000 0.07519 0.07519 -1.25772 D35 0.12636 -0.00001 0.00000 -0.08136 -0.08137 0.04499 D36 1.89277 0.00011 0.00000 -0.06882 -0.06900 1.82377 D37 -1.69436 -0.00064 0.00000 -0.07133 -0.07118 -1.76553 D38 1.87763 0.00083 0.00000 -0.03939 -0.03957 1.83806 D39 -2.63914 0.00094 0.00000 -0.02685 -0.02721 -2.66635 D40 0.05692 0.00019 0.00000 -0.02935 -0.02938 0.02754 D41 -1.69031 -0.00018 0.00000 -0.05827 -0.05814 -1.74845 D42 0.07610 -0.00007 0.00000 -0.04572 -0.04578 0.03032 D43 2.77216 -0.00082 0.00000 -0.04823 -0.04795 2.72421 Item Value Threshold Converged? Maximum Force 0.007904 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.122052 0.001800 NO RMS Displacement 0.039527 0.001200 NO Predicted change in Energy=-4.709416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156125 -1.502003 6.031382 2 1 0 1.385908 -2.492409 6.456113 3 6 0 2.130622 -0.504270 6.107201 4 1 0 3.093680 -0.746082 6.584564 5 6 0 1.832057 0.808623 5.794626 6 1 0 2.551991 1.606035 6.025838 7 6 0 -0.136212 -1.212539 5.633656 8 1 0 -0.929030 -1.963822 5.756339 9 6 0 -0.662899 0.204531 7.126838 10 1 0 -0.732999 -0.597931 7.875517 11 1 0 -1.598045 0.433963 6.594166 12 6 0 0.322687 1.167943 7.233413 13 1 0 0.158046 2.170230 6.810473 14 1 0 1.053180 1.116281 8.053682 15 1 0 1.110338 1.060509 5.002488 16 1 0 -0.343070 -0.447167 4.870017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101862 0.000000 3 C 1.396734 2.151519 0.000000 4 H 2.152102 2.445944 1.101739 0.000000 5 C 2.419076 3.396089 1.382219 2.152394 0.000000 6 H 3.407106 4.282771 2.153499 2.477510 1.098922 7 C 1.382791 2.152058 2.421658 3.399119 2.825790 8 H 2.153322 2.475485 3.408059 4.283811 3.912993 9 C 2.724176 3.452676 3.057094 3.912750 2.892148 10 H 2.790514 3.177031 3.366904 4.041284 3.589988 11 H 3.413231 4.181709 3.875613 4.837859 3.541925 12 C 3.044357 3.890092 2.708003 3.429708 2.115991 13 H 3.884384 4.834606 3.396851 4.144135 2.385001 14 H 3.309940 3.960502 2.752427 3.128952 2.409282 15 H 2.761737 3.848661 2.170231 3.114544 1.100822 16 H 2.170031 3.112568 2.766412 3.852307 2.676394 6 7 8 9 10 6 H 0.000000 7 C 3.914665 0.000000 8 H 4.993397 1.099108 0.000000 9 C 3.675858 2.124872 2.578924 0.000000 10 H 4.366914 2.399967 2.528834 1.099718 0.000000 11 H 4.349661 2.402188 2.626578 1.100398 1.858755 12 C 2.572928 2.904566 3.681915 1.382353 2.155245 13 H 2.581655 3.593691 4.402649 2.153604 3.096933 14 H 2.568744 3.562946 4.323653 2.152964 2.482076 15 H 1.850191 2.668147 3.724767 2.896538 3.795078 16 H 3.732684 1.100786 1.851799 2.370705 3.034436 11 12 13 14 15 11 H 0.000000 12 C 2.153270 0.000000 13 H 2.478965 1.100256 0.000000 14 H 3.102376 1.099605 1.859474 0.000000 15 H 3.203333 2.368325 2.325328 3.052240 0.000000 16 H 2.307389 2.938954 3.296551 3.811772 2.098339 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 1.262761 0.687230 -0.291404 2 1 0 1.852210 1.201134 -1.067647 3 6 0 1.253191 -0.709426 -0.280262 4 1 0 1.838645 -1.244666 -1.044848 5 6 0 0.370460 -1.409597 0.520409 6 1 0 0.252166 -2.494350 0.390224 7 6 0 0.396793 1.416016 0.503003 8 1 0 0.289420 2.498723 0.347266 9 6 0 -1.460848 0.696958 -0.236730 10 1 0 -1.322578 1.270131 -1.165026 11 1 0 -1.996909 1.224539 0.566497 12 6 0 -1.454673 -0.685032 -0.267824 13 1 0 -2.009267 -1.253328 0.493772 14 1 0 -1.285307 -1.211090 -1.218461 15 1 0 0.070439 -1.033015 1.510350 16 1 0 0.105075 1.065031 1.504721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3824262 3.8483682 2.4516556 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 142.1734999421 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.002140 -0.001091 -0.022808 Ang= -2.63 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) = 0.111698249938 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001766533 -0.000213181 -0.000117120 2 1 -0.000011729 -0.000034295 -0.000054150 3 6 -0.000194923 0.000812266 0.000004682 4 1 0.000062766 0.000011215 -0.000116590 5 6 0.000458932 0.000500098 0.000078646 6 1 0.000169787 -0.000056205 0.000166312 7 6 0.000503224 -0.000275603 0.000360077 8 1 0.000122894 0.000047665 -0.000057629 9 6 -0.000375878 -0.000762198 -0.000139010 10 1 0.000193172 -0.000107086 -0.000293163 11 1 0.000050051 -0.000230630 0.000136170 12 6 0.000187891 0.000284023 -0.000060470 13 1 0.000297362 0.000060118 -0.000129011 14 1 0.000064933 0.000275373 0.000014022 15 1 -0.000040794 -0.000387205 -0.000037161 16 1 0.000278843 0.000075645 0.000244393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766533 RMS 0.000366880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253170 RMS 0.000237953 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 15 21 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12911 0.00112 0.00960 0.01013 0.01620 Eigenvalues --- 0.01810 0.02273 0.02562 0.02851 0.03304 Eigenvalues --- 0.03445 0.03616 0.03815 0.04118 0.04558 Eigenvalues --- 0.04890 0.04985 0.05233 0.05546 0.07130 Eigenvalues --- 0.07205 0.07709 0.08143 0.09817 0.10344 Eigenvalues --- 0.10591 0.12522 0.14952 0.38589 0.38710 Eigenvalues --- 0.38792 0.38856 0.39693 0.40045 0.40386 Eigenvalues --- 0.41088 0.41833 0.42396 0.45401 0.55101 Eigenvalues --- 0.57769 0.72805 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.62193 0.55095 0.17457 0.17054 -0.16435 D16 D10 D7 R14 D37 1 0.14825 -0.14019 -0.13503 -0.12751 0.11789 RFO step: Lambda0=1.554302475D-07 Lambda=-1.58144303D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03424490 RMS(Int)= 0.00062851 Iteration 2 RMS(Cart)= 0.00077456 RMS(Int)= 0.00020376 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08222 0.00001 0.00000 0.00016 0.00016 2.08237 R2 2.63944 0.00091 0.00000 0.00339 0.00351 2.64296 R3 2.61310 -0.00125 0.00000 -0.00523 -0.00527 2.60783 R4 2.08199 0.00000 0.00000 0.00031 0.00031 2.08230 R5 2.61202 -0.00030 0.00000 -0.00112 -0.00094 2.61107 R6 2.07666 0.00011 0.00000 -0.00042 -0.00042 2.07624 R7 3.99864 -0.00020 0.00000 0.00877 0.00873 4.00737 R8 2.08025 -0.00004 0.00000 -0.00023 -0.00023 2.08002 R9 2.07701 -0.00013 0.00000 -0.00058 -0.00058 2.07643 R10 4.01543 -0.00052 0.00000 -0.01870 -0.01875 3.99668 R11 2.08018 -0.00017 0.00000 0.00003 0.00003 2.08022 R12 2.07817 -0.00013 0.00000 -0.00032 -0.00032 2.07785 R13 2.07945 -0.00016 0.00000 -0.00061 -0.00061 2.07884 R14 2.61227 0.00085 0.00000 0.00328 0.00316 2.61543 R15 2.07918 0.00006 0.00000 -0.00037 -0.00037 2.07881 R16 2.07795 0.00004 0.00000 -0.00004 -0.00004 2.07792 A1 2.06650 -0.00003 0.00000 -0.00181 -0.00174 2.06477 A2 2.08740 -0.00011 0.00000 0.00057 0.00068 2.08807 A3 2.11547 0.00016 0.00000 0.00184 0.00164 2.11711 A4 2.06759 -0.00010 0.00000 -0.00313 -0.00317 2.06442 A5 2.11242 0.00030 0.00000 0.00508 0.00509 2.11751 A6 2.08894 -0.00017 0.00000 -0.00110 -0.00111 2.08783 A7 2.09456 0.00017 0.00000 0.00075 0.00076 2.09533 A8 1.73312 -0.00042 0.00000 -0.00243 -0.00285 1.73027 A9 2.11962 -0.00032 0.00000 -0.00875 -0.00870 2.11092 A10 1.77321 0.00016 0.00000 0.00487 0.00516 1.77836 A11 1.99860 0.00017 0.00000 0.00873 0.00872 2.00732 A12 1.55357 0.00022 0.00000 -0.00445 -0.00447 1.54910 A13 2.09318 0.00000 0.00000 0.00109 0.00124 2.09443 A14 1.74075 -0.00022 0.00000 -0.01532 -0.01572 1.72503 A15 2.11848 -0.00006 0.00000 -0.00644 -0.00649 2.11199 A16 1.77074 0.00013 0.00000 0.00817 0.00844 1.77918 A17 2.00110 0.00010 0.00000 0.00565 0.00559 2.00668 A18 1.54801 0.00000 0.00000 0.00731 0.00727 1.55528 A19 1.57837 -0.00022 0.00000 0.00775 0.00824 1.58660 A20 1.58032 -0.00013 0.00000 -0.01031 -0.01001 1.57032 A21 1.92009 0.00019 0.00000 0.00013 -0.00081 1.91928 A22 2.01255 -0.00006 0.00000 -0.00298 -0.00300 2.00955 A23 2.09614 0.00005 0.00000 -0.00137 -0.00138 2.09476 A24 2.09199 0.00006 0.00000 0.00509 0.00521 2.09720 A25 1.91538 -0.00005 0.00000 0.00634 0.00540 1.92079 A26 1.57085 -0.00014 0.00000 0.00479 0.00524 1.57609 A27 1.59618 0.00001 0.00000 -0.01734 -0.01704 1.57913 A28 2.09273 0.00023 0.00000 0.00309 0.00307 2.09579 A29 2.09257 0.00000 0.00000 0.00272 0.00285 2.09542 A30 2.01414 -0.00016 0.00000 -0.00369 -0.00372 2.01041 D1 0.00468 -0.00001 0.00000 -0.00936 -0.00937 -0.00469 D2 -2.95583 -0.00012 0.00000 -0.01460 -0.01445 -2.97028 D3 2.96769 0.00007 0.00000 -0.00544 -0.00557 2.96212 D4 0.00717 -0.00004 0.00000 -0.01067 -0.01065 -0.00347 D5 0.01583 0.00004 0.00000 -0.00864 -0.00860 0.00723 D6 1.92435 0.00005 0.00000 -0.00855 -0.00840 1.91595 D7 -2.71037 -0.00010 0.00000 -0.01083 -0.01088 -2.72125 D8 -2.94507 -0.00005 0.00000 -0.01237 -0.01221 -2.95728 D9 -1.03656 -0.00004 0.00000 -0.01228 -0.01201 -1.04857 D10 0.61191 -0.00018 0.00000 -0.01456 -0.01449 0.59743 D11 2.95415 0.00001 0.00000 -0.00103 -0.00124 2.95291 D12 1.04723 0.00004 0.00000 -0.00560 -0.00588 1.04135 D13 -0.60332 0.00011 0.00000 0.00309 0.00300 -0.60032 D14 -0.00417 -0.00010 0.00000 -0.00613 -0.00619 -0.01036 D15 -1.91109 -0.00008 0.00000 -0.01070 -0.01083 -1.92193 D16 2.72154 -0.00001 0.00000 -0.00201 -0.00195 2.71959 D17 -0.94358 0.00028 0.00000 0.06245 0.06238 -0.88120 D18 -3.07264 0.00010 0.00000 0.05565 0.05555 -3.01708 D19 1.19626 0.00027 0.00000 0.05941 0.05936 1.25562 D20 -3.09791 0.00020 0.00000 0.06089 0.06087 -3.03704 D21 1.05622 0.00002 0.00000 0.05408 0.05404 1.11025 D22 -0.95807 0.00019 0.00000 0.05784 0.05784 -0.90023 D23 1.18098 -0.00004 0.00000 0.05255 0.05253 1.23351 D24 -0.94808 -0.00021 0.00000 0.04575 0.04570 -0.90238 D25 -2.96237 -0.00005 0.00000 0.04951 0.04951 -2.91286 D26 -1.27184 0.00003 0.00000 0.06184 0.06172 -1.21012 D27 2.99868 0.00009 0.00000 0.06484 0.06478 3.06346 D28 0.86526 0.00004 0.00000 0.06375 0.06362 0.92888 D29 0.88289 0.00000 0.00000 0.06033 0.06026 0.94316 D30 -1.12977 0.00006 0.00000 0.06333 0.06332 -1.06644 D31 3.01999 0.00001 0.00000 0.06224 0.06217 3.08216 D32 2.88837 0.00011 0.00000 0.06823 0.06822 2.95659 D33 0.87570 0.00017 0.00000 0.07123 0.07128 0.94699 D34 -1.25772 0.00012 0.00000 0.07014 0.07013 -1.18759 D35 0.04499 0.00001 0.00000 -0.07220 -0.07241 -0.02742 D36 1.82377 -0.00008 0.00000 -0.06049 -0.06069 1.76307 D37 -1.76553 0.00004 0.00000 -0.05604 -0.05603 -1.82156 D38 1.83806 -0.00011 0.00000 -0.06304 -0.06327 1.77480 D39 -2.66635 -0.00021 0.00000 -0.05132 -0.05155 -2.71790 D40 0.02754 -0.00009 0.00000 -0.04688 -0.04689 -0.01935 D41 -1.74845 0.00002 0.00000 -0.06189 -0.06188 -1.81033 D42 0.03032 -0.00007 0.00000 -0.05017 -0.05016 -0.01984 D43 2.72421 0.00004 0.00000 -0.04572 -0.04550 2.67871 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.129776 0.001800 NO RMS Displacement 0.034234 0.001200 NO Predicted change in Energy=-8.682812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139463 -1.498415 6.028026 2 1 0 1.360597 -2.494299 6.444674 3 6 0 2.123240 -0.508429 6.118411 4 1 0 3.077524 -0.763700 6.606643 5 6 0 1.848382 0.808345 5.802645 6 1 0 2.574551 1.595858 6.046857 7 6 0 -0.145275 -1.197710 5.623757 8 1 0 -0.942538 -1.947103 5.724458 9 6 0 -0.649097 0.184066 7.143586 10 1 0 -0.664324 -0.619835 7.893599 11 1 0 -1.611390 0.378368 6.647198 12 6 0 0.310179 1.179194 7.214522 13 1 0 0.120056 2.161841 6.758023 14 1 0 1.046569 1.177133 8.031110 15 1 0 1.139504 1.061760 4.999645 16 1 0 -0.335063 -0.415182 4.873159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101944 0.000000 3 C 1.398592 2.152151 0.000000 4 H 2.151902 2.443163 1.101903 0.000000 5 C 2.423738 3.399646 1.381720 2.151401 0.000000 6 H 3.410918 4.285012 2.153329 2.476662 1.098698 7 C 1.380003 2.150046 2.421972 3.397184 2.833889 8 H 2.151326 2.474382 3.409396 4.282475 3.922735 9 C 2.697066 3.420671 3.035851 3.882560 2.902629 10 H 2.739693 3.116618 3.306694 3.959594 3.567280 11 H 3.387165 4.138350 3.874725 4.826166 3.587224 12 C 3.043858 3.897511 2.708638 3.435483 2.120611 13 H 3.869051 4.828744 3.398851 4.162730 2.394120 14 H 3.343581 4.011833 2.767446 3.149717 2.396865 15 H 2.758997 3.844808 2.164455 3.109769 1.100698 16 H 2.163640 3.109285 2.757282 3.843459 2.669906 6 7 8 9 10 6 H 0.000000 7 C 3.921796 0.000000 8 H 5.002643 1.098800 0.000000 9 C 3.686174 2.114952 2.577191 0.000000 10 H 4.337057 2.399070 2.558167 1.099549 0.000000 11 H 4.400545 2.383474 2.589716 1.100074 1.856572 12 C 2.581555 2.896142 3.682842 1.384024 2.155762 13 H 2.617373 3.555775 4.368155 2.156815 3.105238 14 H 2.539157 3.585487 4.363261 2.156192 2.484987 15 H 1.855067 2.673084 3.730082 2.926760 3.802174 16 H 3.726621 1.100802 1.854863 2.369083 3.045218 11 12 13 14 15 11 H 0.000000 12 C 2.157686 0.000000 13 H 2.488164 1.100060 0.000000 14 H 3.101287 1.099587 1.857102 0.000000 15 H 3.278548 2.367962 2.311135 3.035082 0.000000 16 H 2.325069 2.905228 3.225041 3.796976 2.090862 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 1.248930 0.701824 -0.284244 2 1 0 1.836213 1.229012 -1.053303 3 6 0 1.250866 -0.696749 -0.291354 4 1 0 1.836058 -1.214103 -1.068583 5 6 0 0.386940 -1.420348 0.508137 6 1 0 0.278495 -2.503777 0.361310 7 6 0 0.381100 1.413515 0.518735 8 1 0 0.273537 2.498808 0.384831 9 6 0 -1.448023 0.693027 -0.261154 10 1 0 -1.276680 1.229350 -1.205616 11 1 0 -1.997373 1.259804 0.505096 12 6 0 -1.457325 -0.690841 -0.242526 13 1 0 -1.999069 -1.227953 0.550038 14 1 0 -1.311595 -1.255201 -1.174916 15 1 0 0.098231 -1.054667 1.505364 16 1 0 0.087255 1.036161 1.510211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3647308 3.8754944 2.4587377 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 142.2403291151 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001087 -0.000458 -0.002822 Ang= -0.35 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) = 0.111694392999 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003077465 -0.000143492 0.000467113 2 1 0.000057396 0.000013088 0.000078533 3 6 -0.000132456 -0.000797227 0.000054135 4 1 0.000011323 -0.000002629 -0.000021866 5 6 -0.000581322 -0.001075485 -0.000154943 6 1 -0.000191944 0.000072225 -0.000025447 7 6 -0.000955144 0.000660242 -0.000805054 8 1 -0.000203760 0.000190661 -0.000015583 9 6 0.000506062 0.001024253 0.000149041 10 1 -0.000033700 0.000229648 0.000448590 11 1 0.000047065 0.000343039 -0.000162998 12 6 -0.000826878 -0.000763300 0.000103460 13 1 -0.000294603 -0.000018380 0.000057747 14 1 -0.000040903 -0.000188757 0.000058956 15 1 0.000121274 0.000532546 -0.000097829 16 1 -0.000559875 -0.000076432 -0.000133852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003077465 RMS 0.000608858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314006 RMS 0.000395962 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 20 21 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13019 0.00095 0.01035 0.01066 0.01392 Eigenvalues --- 0.01751 0.02313 0.02579 0.02830 0.03334 Eigenvalues --- 0.03442 0.03636 0.03903 0.04184 0.04565 Eigenvalues --- 0.04958 0.04978 0.05201 0.05567 0.07125 Eigenvalues --- 0.07226 0.07707 0.08143 0.09868 0.10359 Eigenvalues --- 0.10589 0.12794 0.14970 0.38599 0.38710 Eigenvalues --- 0.38793 0.38857 0.39763 0.40083 0.40384 Eigenvalues --- 0.41166 0.41844 0.42398 0.45519 0.55387 Eigenvalues --- 0.58428 0.72839 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.62135 0.55270 0.17193 0.17047 -0.16251 D16 D10 D7 R14 D37 1 0.15028 -0.14061 -0.13724 -0.13311 0.11766 RFO step: Lambda0=5.363172030D-07 Lambda=-8.84814485D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00783795 RMS(Int)= 0.00003693 Iteration 2 RMS(Cart)= 0.00004118 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08237 0.00003 0.00000 -0.00031 -0.00031 2.08206 R2 2.64296 -0.00140 0.00000 -0.00285 -0.00285 2.64011 R3 2.60783 0.00231 0.00000 0.00534 0.00533 2.61316 R4 2.08230 0.00000 0.00000 -0.00007 -0.00007 2.08222 R5 2.61107 0.00008 0.00000 0.00001 0.00003 2.61110 R6 2.07624 -0.00008 0.00000 0.00044 0.00044 2.07668 R7 4.00737 0.00037 0.00000 -0.00158 -0.00158 4.00580 R8 2.08002 0.00012 0.00000 0.00018 0.00018 2.08020 R9 2.07643 0.00002 0.00000 0.00017 0.00017 2.07660 R10 3.99668 0.00062 0.00000 0.00588 0.00588 4.00256 R11 2.08022 0.00013 0.00000 -0.00001 -0.00001 2.08020 R12 2.07785 0.00014 0.00000 0.00025 0.00025 2.07809 R13 2.07884 0.00009 0.00000 0.00041 0.00041 2.07925 R14 2.61543 -0.00155 0.00000 -0.00222 -0.00223 2.61320 R15 2.07881 0.00001 0.00000 0.00035 0.00035 2.07916 R16 2.07792 0.00002 0.00000 0.00003 0.00003 2.07795 A1 2.06477 0.00018 0.00000 0.00258 0.00258 2.06735 A2 2.08807 0.00034 0.00000 0.00073 0.00073 2.08880 A3 2.11711 -0.00054 0.00000 -0.00424 -0.00425 2.11286 A4 2.06442 0.00016 0.00000 0.00233 0.00231 2.06674 A5 2.11751 -0.00035 0.00000 -0.00336 -0.00334 2.11416 A6 2.08783 0.00018 0.00000 0.00034 0.00032 2.08816 A7 2.09533 -0.00030 0.00000 -0.00138 -0.00138 2.09395 A8 1.73027 0.00076 0.00000 0.00725 0.00723 1.73750 A9 2.11092 0.00043 0.00000 0.00742 0.00742 2.11835 A10 1.77836 -0.00032 0.00000 -0.00558 -0.00557 1.77279 A11 2.00732 -0.00018 0.00000 -0.00654 -0.00655 2.00077 A12 1.54910 -0.00032 0.00000 -0.00050 -0.00053 1.54857 A13 2.09443 -0.00001 0.00000 0.00109 0.00112 2.09555 A14 1.72503 0.00047 0.00000 0.00970 0.00968 1.73471 A15 2.11199 0.00024 0.00000 0.00572 0.00571 2.11770 A16 1.77918 -0.00027 0.00000 -0.00657 -0.00658 1.77260 A17 2.00668 -0.00023 0.00000 -0.00673 -0.00675 1.99993 A18 1.55528 -0.00023 0.00000 -0.00397 -0.00401 1.55127 A19 1.58660 0.00042 0.00000 0.00603 0.00606 1.59266 A20 1.57032 0.00013 0.00000 0.00216 0.00214 1.57246 A21 1.91928 -0.00029 0.00000 -0.00309 -0.00312 1.91617 A22 2.00955 0.00018 0.00000 0.00362 0.00360 2.01315 A23 2.09476 -0.00014 0.00000 -0.00151 -0.00151 2.09325 A24 2.09720 -0.00013 0.00000 -0.00381 -0.00381 2.09339 A25 1.92079 0.00004 0.00000 -0.00100 -0.00102 1.91977 A26 1.57609 0.00014 0.00000 -0.00070 -0.00068 1.57541 A27 1.57913 -0.00001 0.00000 0.00468 0.00468 1.58381 A28 2.09579 -0.00026 0.00000 -0.00300 -0.00301 2.09279 A29 2.09542 0.00005 0.00000 -0.00021 -0.00020 2.09522 A30 2.01041 0.00015 0.00000 0.00219 0.00218 2.01260 D1 -0.00469 0.00001 0.00000 0.00248 0.00248 -0.00220 D2 -2.97028 0.00010 0.00000 0.00694 0.00695 -2.96334 D3 2.96212 -0.00012 0.00000 -0.00346 -0.00346 2.95866 D4 -0.00347 -0.00004 0.00000 0.00100 0.00100 -0.00247 D5 0.00723 -0.00003 0.00000 -0.00109 -0.00109 0.00614 D6 1.91595 -0.00004 0.00000 -0.00218 -0.00218 1.91377 D7 -2.72125 0.00003 0.00000 0.00023 0.00024 -2.72101 D8 -2.95728 0.00012 0.00000 0.00476 0.00475 -2.95253 D9 -1.04857 0.00011 0.00000 0.00367 0.00366 -1.04490 D10 0.59743 0.00018 0.00000 0.00607 0.00609 0.60351 D11 2.95291 -0.00006 0.00000 -0.00242 -0.00242 2.95049 D12 1.04135 -0.00007 0.00000 0.00001 0.00002 1.04137 D13 -0.60032 -0.00025 0.00000 -0.00536 -0.00537 -0.60569 D14 -0.01036 0.00003 0.00000 0.00191 0.00191 -0.00846 D15 -1.92193 0.00002 0.00000 0.00434 0.00435 -1.91758 D16 2.71959 -0.00017 0.00000 -0.00103 -0.00105 2.71854 D17 -0.88120 -0.00038 0.00000 -0.01149 -0.01152 -0.89271 D18 -3.01708 -0.00017 0.00000 -0.00768 -0.00770 -3.02479 D19 1.25562 -0.00032 0.00000 -0.00991 -0.00993 1.24569 D20 -3.03704 -0.00023 0.00000 -0.01076 -0.01076 -3.04780 D21 1.11025 -0.00002 0.00000 -0.00695 -0.00694 1.10331 D22 -0.90023 -0.00016 0.00000 -0.00917 -0.00917 -0.90940 D23 1.23351 0.00005 0.00000 -0.00352 -0.00353 1.22998 D24 -0.90238 0.00027 0.00000 0.00029 0.00029 -0.90209 D25 -2.91286 0.00012 0.00000 -0.00194 -0.00194 -2.91480 D26 -1.21012 0.00009 0.00000 -0.01064 -0.01064 -1.22077 D27 3.06346 -0.00010 0.00000 -0.01434 -0.01435 3.04911 D28 0.92888 0.00005 0.00000 -0.01040 -0.01041 0.91847 D29 0.94316 0.00016 0.00000 -0.00816 -0.00817 0.93498 D30 -1.06644 -0.00002 0.00000 -0.01185 -0.01188 -1.07832 D31 3.08216 0.00013 0.00000 -0.00792 -0.00794 3.07422 D32 2.95659 -0.00015 0.00000 -0.01650 -0.01649 2.94010 D33 0.94699 -0.00034 0.00000 -0.02020 -0.02019 0.92679 D34 -1.18759 -0.00019 0.00000 -0.01626 -0.01626 -1.20385 D35 -0.02742 -0.00011 0.00000 0.01233 0.01229 -0.01512 D36 1.76307 -0.00003 0.00000 0.00926 0.00925 1.77232 D37 -1.82156 -0.00015 0.00000 0.00719 0.00718 -1.81438 D38 1.77480 0.00015 0.00000 0.01707 0.01705 1.79185 D39 -2.71790 0.00023 0.00000 0.01401 0.01400 -2.70390 D40 -0.01935 0.00011 0.00000 0.01194 0.01194 -0.00741 D41 -1.81033 -0.00002 0.00000 0.01359 0.01357 -1.79676 D42 -0.01984 0.00006 0.00000 0.01052 0.01052 -0.00932 D43 2.67871 -0.00006 0.00000 0.00846 0.00846 2.68717 Item Value Threshold Converged? Maximum Force 0.002314 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.031801 0.001800 NO RMS Displacement 0.007837 0.001200 NO Predicted change in Energy=-4.417027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148188 -1.503025 6.025474 2 1 0 1.369295 -2.498270 6.443226 3 6 0 2.128439 -0.511463 6.113563 4 1 0 3.085167 -0.761676 6.599536 5 6 0 1.843718 0.804239 5.802028 6 1 0 2.566532 1.595112 6.046384 7 6 0 -0.140318 -1.198909 5.626141 8 1 0 -0.939862 -1.945426 5.731034 9 6 0 -0.653512 0.188655 7.141888 10 1 0 -0.681153 -0.610044 7.897277 11 1 0 -1.609089 0.391243 6.635453 12 6 0 0.310623 1.177068 7.217680 13 1 0 0.123760 2.161667 6.763603 14 1 0 1.044699 1.168553 8.036328 15 1 0 1.133673 1.062887 5.001599 16 1 0 -0.337783 -0.418718 4.875100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101780 0.000000 3 C 1.397085 2.152297 0.000000 4 H 2.151984 2.446305 1.101865 0.000000 5 C 2.420156 3.397466 1.381734 2.151582 0.000000 6 H 3.407432 4.283298 2.152695 2.475765 1.098932 7 C 1.382823 2.152882 2.420211 3.397414 2.824878 8 H 2.154615 2.478924 3.408379 4.284439 3.913312 9 C 2.711878 3.435032 3.047437 3.895510 2.900057 10 H 2.765420 3.143883 3.329438 3.986513 3.572847 11 H 3.400426 4.154156 3.880252 4.833896 3.575897 12 C 3.050536 3.902394 2.715634 3.440774 2.119777 13 H 3.876113 4.834151 3.403955 4.164467 2.392801 14 H 3.345381 4.011101 2.773801 3.154943 2.400677 15 H 2.762686 3.849110 2.169009 3.112999 1.100795 16 H 2.169606 3.114109 2.761275 3.848102 2.667164 6 7 8 9 10 6 H 0.000000 7 C 3.912825 0.000000 8 H 4.992961 1.098891 0.000000 9 C 3.680617 2.118063 2.574258 0.000000 10 H 4.340043 2.407763 2.557886 1.099680 0.000000 11 H 4.385443 2.388426 2.593426 1.100293 1.858989 12 C 2.576009 2.895101 3.677471 1.382845 2.153890 13 H 2.608165 3.557671 4.366428 2.154072 3.100884 14 H 2.541221 3.580243 4.353128 2.155028 2.482198 15 H 1.851466 2.669986 3.725797 2.922182 3.804897 16 H 3.723233 1.100797 1.850934 2.367892 3.047632 11 12 13 14 15 11 H 0.000000 12 C 2.154484 0.000000 13 H 2.480642 1.100245 0.000000 14 H 3.099879 1.099602 1.858556 0.000000 15 H 3.262411 2.366741 2.309091 3.037871 0.000000 16 H 2.317563 2.907687 3.230766 3.797900 2.091970 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 1.252867 0.706836 -0.284605 2 1 0 1.836603 1.237043 -1.054054 3 6 0 1.261142 -0.690220 -0.287972 4 1 0 1.849633 -1.209216 -1.061554 5 6 0 0.393388 -1.411683 0.509326 6 1 0 0.287431 -2.495858 0.364449 7 6 0 0.373304 1.413117 0.515230 8 1 0 0.254053 2.496970 0.378840 9 6 0 -1.458783 0.683816 -0.257926 10 1 0 -1.303766 1.225652 -1.202214 11 1 0 -2.008643 1.237318 0.517918 12 6 0 -1.454168 -0.698979 -0.247009 13 1 0 -1.993235 -1.243151 0.542816 14 1 0 -1.302632 -1.256469 -1.182618 15 1 0 0.096540 -1.050744 1.505997 16 1 0 0.077513 1.041138 1.508152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821716 3.8534493 2.4541698 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 142.1993726131 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000263 0.000424 -0.002955 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) = 0.111664192222 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001201340 0.000216947 -0.000082980 2 1 -0.000015794 -0.000020236 -0.000168420 3 6 0.000015168 0.000041294 0.000313154 4 1 0.000062577 -0.000033593 -0.000156645 5 6 0.000035493 0.000693102 -0.000003518 6 1 0.000054992 0.000003929 0.000032053 7 6 0.000288040 -0.000272192 0.000417605 8 1 0.000142410 -0.000154751 0.000111448 9 6 -0.000022606 -0.000235340 -0.000172399 10 1 -0.000085853 -0.000083533 -0.000162463 11 1 -0.000013352 -0.000115836 0.000020800 12 6 0.000337692 0.000179423 -0.000062915 13 1 0.000066456 0.000071169 0.000102437 14 1 0.000030320 -0.000033203 -0.000035924 15 1 0.000060630 -0.000221719 -0.000085177 16 1 0.000245169 -0.000035460 -0.000067055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201340 RMS 0.000248722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952649 RMS 0.000165479 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 20 21 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12952 -0.00429 0.01008 0.01077 0.01479 Eigenvalues --- 0.01776 0.02322 0.02591 0.02854 0.03310 Eigenvalues --- 0.03456 0.03643 0.03994 0.04300 0.04815 Eigenvalues --- 0.04979 0.05020 0.05492 0.05676 0.07138 Eigenvalues --- 0.07253 0.07717 0.08151 0.09888 0.10344 Eigenvalues --- 0.10691 0.13250 0.14967 0.38605 0.38710 Eigenvalues --- 0.38796 0.38857 0.39798 0.40076 0.40393 Eigenvalues --- 0.41225 0.41850 0.42400 0.45636 0.55902 Eigenvalues --- 0.58776 0.72997 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.62185 0.55189 0.17043 0.17030 -0.16640 D16 D10 D7 R14 D37 1 0.14533 -0.14211 -0.13324 -0.13243 0.11820 RFO step: Lambda0=3.495858127D-07 Lambda=-4.30083745D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08306131 RMS(Int)= 0.00365518 Iteration 2 RMS(Cart)= 0.00451716 RMS(Int)= 0.00118643 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00118643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08206 -0.00005 0.00000 0.00168 0.00168 2.08374 R2 2.64011 0.00048 0.00000 0.00931 0.01032 2.65043 R3 2.61316 -0.00095 0.00000 -0.02733 -0.02617 2.58699 R4 2.08222 -0.00001 0.00000 0.00032 0.00032 2.08254 R5 2.61110 0.00025 0.00000 -0.00049 -0.00057 2.61053 R6 2.07668 0.00005 0.00000 0.00075 0.00075 2.07743 R7 4.00580 -0.00016 0.00000 -0.00838 -0.00854 3.99726 R8 2.08020 -0.00003 0.00000 -0.00066 -0.00066 2.07954 R9 2.07660 0.00001 0.00000 0.00169 0.00169 2.07829 R10 4.00256 -0.00026 0.00000 0.01994 0.01946 4.02201 R11 2.08020 -0.00002 0.00000 0.00046 0.00046 2.08067 R12 2.07809 -0.00005 0.00000 -0.00185 -0.00185 2.07624 R13 2.07925 -0.00002 0.00000 0.00031 0.00031 2.07957 R14 2.61320 0.00049 0.00000 0.00165 0.00055 2.61375 R15 2.07916 0.00001 0.00000 0.00043 0.00043 2.07959 R16 2.07795 -0.00001 0.00000 -0.00044 -0.00044 2.07750 A1 2.06735 -0.00008 0.00000 -0.01693 -0.01694 2.05040 A2 2.08880 -0.00017 0.00000 -0.01103 -0.01097 2.07783 A3 2.11286 0.00027 0.00000 0.02596 0.02577 2.13863 A4 2.06674 -0.00006 0.00000 -0.01057 -0.00991 2.05682 A5 2.11416 0.00014 0.00000 0.01312 0.01161 2.12578 A6 2.08816 -0.00006 0.00000 -0.00410 -0.00335 2.08481 A7 2.09395 0.00012 0.00000 0.00210 0.00308 2.09703 A8 1.73750 -0.00038 0.00000 -0.04307 -0.04446 1.69304 A9 2.11835 -0.00016 0.00000 -0.00799 -0.00845 2.10989 A10 1.77279 0.00015 0.00000 0.01273 0.01346 1.78625 A11 2.00077 0.00005 0.00000 0.00779 0.00740 2.00817 A12 1.54857 0.00023 0.00000 0.02856 0.02847 1.57703 A13 2.09555 -0.00003 0.00000 -0.00880 -0.00852 2.08702 A14 1.73471 -0.00023 0.00000 -0.00717 -0.00984 1.72487 A15 2.11770 -0.00012 0.00000 -0.00600 -0.00579 2.11192 A16 1.77260 0.00016 0.00000 0.01086 0.01233 1.78493 A17 1.99993 0.00013 0.00000 0.01372 0.01353 2.01347 A18 1.55127 0.00015 0.00000 0.00050 0.00096 1.55223 A19 1.59266 -0.00024 0.00000 -0.05187 -0.05006 1.54259 A20 1.57246 -0.00004 0.00000 0.00478 0.00767 1.58013 A21 1.91617 0.00020 0.00000 0.03076 0.02498 1.94114 A22 2.01315 -0.00008 0.00000 -0.01063 -0.01104 2.00211 A23 2.09325 0.00005 0.00000 0.01888 0.01971 2.11297 A24 2.09339 0.00005 0.00000 -0.00323 -0.00321 2.09019 A25 1.91977 -0.00002 0.00000 -0.00852 -0.01379 1.90598 A26 1.57541 -0.00003 0.00000 -0.02329 -0.02178 1.55363 A27 1.58381 0.00002 0.00000 0.02891 0.03177 1.61559 A28 2.09279 0.00011 0.00000 0.00625 0.00708 2.09986 A29 2.09522 -0.00006 0.00000 -0.00206 -0.00234 2.09289 A30 2.01260 -0.00004 0.00000 -0.00303 -0.00307 2.00952 D1 -0.00220 0.00002 0.00000 0.03145 0.03146 0.02926 D2 -2.96334 -0.00006 0.00000 0.04175 0.04205 -2.92128 D3 2.95866 0.00010 0.00000 0.01754 0.01698 2.97564 D4 -0.00247 0.00002 0.00000 0.02785 0.02757 0.02509 D5 0.00614 0.00007 0.00000 0.00229 0.00262 0.00876 D6 1.91377 0.00009 0.00000 0.00735 0.00783 1.92160 D7 -2.72101 0.00010 0.00000 0.00220 0.00169 -2.71931 D8 -2.95253 -0.00003 0.00000 0.01690 0.01785 -2.93468 D9 -1.04490 0.00000 0.00000 0.02197 0.02306 -1.02184 D10 0.60351 0.00001 0.00000 0.01682 0.01692 0.62043 D11 2.95049 0.00000 0.00000 0.00306 0.00267 2.95316 D12 1.04137 0.00003 0.00000 0.01567 0.01477 1.05615 D13 -0.60569 0.00003 0.00000 0.01028 0.01014 -0.59555 D14 -0.00846 -0.00009 0.00000 0.01412 0.01406 0.00560 D15 -1.91758 -0.00006 0.00000 0.02673 0.02617 -1.89141 D16 2.71854 -0.00006 0.00000 0.02134 0.02153 2.74007 D17 -0.89271 0.00014 0.00000 -0.13431 -0.13263 -1.02534 D18 -3.02479 0.00004 0.00000 -0.12904 -0.12827 3.13013 D19 1.24569 0.00008 0.00000 -0.12595 -0.12477 1.12092 D20 -3.04780 0.00009 0.00000 -0.12549 -0.12463 3.11075 D21 1.10331 -0.00001 0.00000 -0.12022 -0.12027 0.98304 D22 -0.90940 0.00003 0.00000 -0.11713 -0.11678 -1.02617 D23 1.22998 -0.00002 0.00000 -0.14051 -0.14002 1.08996 D24 -0.90209 -0.00012 0.00000 -0.13525 -0.13566 -1.03775 D25 -2.91480 -0.00008 0.00000 -0.13216 -0.13216 -3.04696 D26 -1.22077 -0.00007 0.00000 -0.16505 -0.16476 -1.38552 D27 3.04911 0.00002 0.00000 -0.15390 -0.15348 2.89563 D28 0.91847 -0.00007 0.00000 -0.15942 -0.15944 0.75903 D29 0.93498 -0.00013 0.00000 -0.17342 -0.17336 0.76162 D30 -1.07832 -0.00004 0.00000 -0.16227 -0.16208 -1.24041 D31 3.07422 -0.00013 0.00000 -0.16779 -0.16805 2.90618 D32 2.94010 0.00005 0.00000 -0.15847 -0.15830 2.78179 D33 0.92679 0.00013 0.00000 -0.14733 -0.14703 0.77977 D34 -1.20385 0.00005 0.00000 -0.15284 -0.15299 -1.35684 D35 -0.01512 0.00011 0.00000 0.17352 0.17474 0.15961 D36 1.77232 0.00012 0.00000 0.14166 0.14172 1.91404 D37 -1.81438 0.00013 0.00000 0.14386 0.14524 -1.66914 D38 1.79185 -0.00002 0.00000 0.13858 0.13846 1.93031 D39 -2.70390 -0.00001 0.00000 0.10673 0.10544 -2.59845 D40 -0.00741 -0.00001 0.00000 0.10893 0.10896 0.10155 D41 -1.79676 0.00001 0.00000 0.14863 0.14988 -1.64688 D42 -0.00932 0.00002 0.00000 0.11677 0.11686 0.10754 D43 2.68717 0.00002 0.00000 0.11897 0.12038 2.80755 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.296694 0.001800 NO RMS Displacement 0.082779 0.001200 NO Predicted change in Energy=-1.363851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145849 -1.483969 6.041423 2 1 0 1.393138 -2.451672 6.508622 3 6 0 2.117089 -0.473437 6.092995 4 1 0 3.081423 -0.710191 6.570997 5 6 0 1.821266 0.837498 5.773163 6 1 0 2.545544 1.635643 5.989754 7 6 0 -0.143162 -1.246756 5.646101 8 1 0 -0.910908 -2.017598 5.807031 9 6 0 -0.664799 0.220881 7.096566 10 1 0 -0.818652 -0.592593 7.818877 11 1 0 -1.557677 0.494007 6.514173 12 6 0 0.353114 1.142014 7.265178 13 1 0 0.231594 2.175737 6.907842 14 1 0 1.081445 1.011550 8.078274 15 1 0 1.085247 1.075781 4.990554 16 1 0 -0.368133 -0.515002 4.854763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102667 0.000000 3 C 1.402549 2.147153 0.000000 4 H 2.150727 2.426304 1.102034 0.000000 5 C 2.432563 3.397475 1.381432 2.149389 0.000000 6 H 3.419620 4.278248 2.154635 2.475469 1.099330 7 C 1.368977 2.134475 2.430323 3.397246 2.866921 8 H 2.137743 2.447300 3.411007 4.269854 3.951897 9 C 2.701534 3.423934 3.037784 3.895804 2.883077 10 H 2.795203 3.172532 3.407557 4.096537 3.633081 11 H 3.383036 4.169456 3.823250 4.793179 3.476254 12 C 3.003630 3.816884 2.663701 3.369899 2.115257 13 H 3.870399 4.787637 3.352191 4.069836 2.367581 14 H 3.221882 3.815084 2.686834 3.039109 2.427172 15 H 2.767728 3.852564 2.163365 3.110018 1.100446 16 H 2.153880 3.096452 2.776918 3.857848 2.732432 6 7 8 9 10 6 H 0.000000 7 C 3.956698 0.000000 8 H 5.032555 1.099786 0.000000 9 C 3.678707 2.128358 2.595044 0.000000 10 H 4.430412 2.367524 2.467118 1.098701 0.000000 11 H 4.291244 2.405131 2.688218 1.100459 1.851785 12 C 2.584014 2.928126 3.702309 1.383135 2.165290 13 H 2.547343 3.666863 4.483430 2.158841 3.097846 14 H 2.625832 3.537664 4.278287 2.153665 2.500186 15 H 1.855887 2.707934 3.770976 2.868588 3.795749 16 H 3.795127 1.101041 1.859896 2.378069 2.999159 11 12 13 14 15 11 H 0.000000 12 C 2.152915 0.000000 13 H 2.486902 1.100472 0.000000 14 H 3.111145 1.099368 1.856741 0.000000 15 H 3.105628 2.390465 2.369519 3.088390 0.000000 16 H 2.277444 3.012640 3.437278 3.850020 2.159014 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 1.287319 0.591391 -0.302410 2 1 0 1.883551 1.034938 -1.117057 3 6 0 1.175897 -0.806326 -0.268978 4 1 0 1.711735 -1.384030 -1.039441 5 6 0 0.256963 -1.444110 0.541667 6 1 0 0.067262 -2.520200 0.420961 7 6 0 0.519152 1.410151 0.480946 8 1 0 0.501581 2.491654 0.282019 9 6 0 -1.404234 0.795261 -0.191666 10 1 0 -1.263863 1.431297 -1.076481 11 1 0 -1.876217 1.297864 0.666024 12 6 0 -1.478001 -0.581120 -0.306543 13 1 0 -2.089713 -1.165259 0.397465 14 1 0 -1.300502 -1.060329 -1.279921 15 1 0 -0.010523 -1.031198 1.526012 16 1 0 0.234109 1.113781 1.502321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3130160 3.9196643 2.4618904 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 142.2497052877 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999085 0.000913 -0.002540 0.042674 Ang= 4.90 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) = 0.112514615602 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013844079 -0.000996253 0.004847249 2 1 0.000936964 -0.000687284 -0.000088559 3 6 -0.001211496 -0.000709310 -0.000675734 4 1 0.000142183 -0.000023405 -0.000106899 5 6 0.000982308 -0.004834125 -0.001287824 6 1 -0.000525691 -0.000353083 0.000081079 7 6 -0.007293958 0.001829361 -0.006745085 8 1 -0.000886593 0.001150652 -0.000612974 9 6 -0.001009505 0.004163910 0.001627836 10 1 0.001592157 -0.000108295 0.000783182 11 1 -0.000235888 0.000668217 0.000502929 12 6 -0.004310339 -0.001020579 0.000735707 13 1 0.000009802 -0.000507586 -0.000885288 14 1 -0.000150347 0.000239973 0.000415129 15 1 -0.000738083 0.000686917 0.000679343 16 1 -0.001145591 0.000500890 0.000729910 ------------------------------------------------------------------- Cartesian Forces: Max 0.013844079 RMS 0.002889806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012220264 RMS 0.001779119 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13070 0.00158 0.00910 0.01059 0.01603 Eigenvalues --- 0.01727 0.02326 0.02548 0.02911 0.03288 Eigenvalues --- 0.03463 0.03634 0.03985 0.04330 0.04841 Eigenvalues --- 0.04960 0.05031 0.05553 0.05791 0.07155 Eigenvalues --- 0.07214 0.07777 0.08162 0.09874 0.10342 Eigenvalues --- 0.10580 0.13957 0.14970 0.38612 0.38711 Eigenvalues --- 0.38796 0.38860 0.39933 0.40175 0.40398 Eigenvalues --- 0.41300 0.41859 0.42397 0.45937 0.56814 Eigenvalues --- 0.58764 0.73072 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.61916 0.55263 0.17613 0.16583 -0.16208 D16 D10 D7 R14 D37 1 0.14589 -0.14480 -0.14347 -0.13446 0.11913 RFO step: Lambda0=4.541596635D-05 Lambda=-1.39821664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04307325 RMS(Int)= 0.00094260 Iteration 2 RMS(Cart)= 0.00115190 RMS(Int)= 0.00030726 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00030726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08374 0.00078 0.00000 -0.00129 -0.00129 2.08245 R2 2.65043 -0.00500 0.00000 -0.01038 -0.01003 2.64040 R3 2.58699 0.01222 0.00000 0.02546 0.02587 2.61286 R4 2.08254 0.00008 0.00000 -0.00049 -0.00049 2.08205 R5 2.61053 -0.00168 0.00000 0.00203 0.00198 2.61251 R6 2.07743 -0.00059 0.00000 -0.00094 -0.00094 2.07649 R7 3.99726 0.00242 0.00000 -0.00127 -0.00131 3.99594 R8 2.07954 0.00016 0.00000 0.00078 0.00078 2.08032 R9 2.07829 -0.00028 0.00000 -0.00160 -0.00160 2.07669 R10 4.02201 0.00314 0.00000 -0.00773 -0.00792 4.01410 R11 2.08067 0.00004 0.00000 -0.00089 -0.00089 2.07977 R12 2.07624 0.00037 0.00000 0.00147 0.00147 2.07772 R13 2.07957 0.00009 0.00000 -0.00048 -0.00048 2.07909 R14 2.61375 -0.00367 0.00000 0.00059 0.00023 2.61398 R15 2.07959 -0.00019 0.00000 -0.00026 -0.00026 2.07933 R16 2.07750 0.00018 0.00000 0.00050 0.00050 2.07801 A1 2.05040 0.00082 0.00000 0.01488 0.01481 2.06521 A2 2.07783 0.00209 0.00000 0.00921 0.00913 2.08696 A3 2.13863 -0.00291 0.00000 -0.02159 -0.02154 2.11709 A4 2.05682 0.00048 0.00000 0.00994 0.01013 2.06695 A5 2.12578 -0.00101 0.00000 -0.01189 -0.01229 2.11349 A6 2.08481 0.00053 0.00000 0.00373 0.00392 2.08873 A7 2.09703 -0.00147 0.00000 -0.00195 -0.00164 2.09539 A8 1.69304 0.00388 0.00000 0.03324 0.03312 1.72616 A9 2.10989 0.00114 0.00000 0.00451 0.00435 2.11424 A10 1.78625 -0.00119 0.00000 -0.00959 -0.00964 1.77661 A11 2.00817 0.00021 0.00000 -0.00487 -0.00504 2.00313 A12 1.57703 -0.00245 0.00000 -0.01947 -0.01952 1.55751 A13 2.08702 0.00002 0.00000 0.00430 0.00442 2.09144 A14 1.72487 0.00206 0.00000 0.01711 0.01645 1.74132 A15 2.11192 0.00074 0.00000 0.00604 0.00611 2.11803 A16 1.78493 -0.00101 0.00000 -0.01188 -0.01166 1.77327 A17 2.01347 -0.00057 0.00000 -0.01002 -0.01014 2.00333 A18 1.55223 -0.00164 0.00000 -0.00742 -0.00729 1.54495 A19 1.54259 0.00162 0.00000 0.02763 0.02790 1.57049 A20 1.58013 0.00025 0.00000 0.00379 0.00460 1.58473 A21 1.94114 -0.00152 0.00000 -0.01746 -0.01887 1.92227 A22 2.00211 0.00063 0.00000 0.01117 0.01095 2.01307 A23 2.11297 -0.00053 0.00000 -0.01537 -0.01515 2.09782 A24 2.09019 -0.00014 0.00000 0.00008 0.00013 2.09031 A25 1.90598 -0.00001 0.00000 0.00897 0.00778 1.91376 A26 1.55363 0.00053 0.00000 0.01014 0.01036 1.56399 A27 1.61559 -0.00062 0.00000 -0.01316 -0.01237 1.60322 A28 2.09986 -0.00098 0.00000 -0.00466 -0.00437 2.09549 A29 2.09289 0.00087 0.00000 -0.00005 -0.00022 2.09267 A30 2.00952 0.00015 0.00000 0.00220 0.00218 2.01170 D1 0.02926 -0.00033 0.00000 -0.01784 -0.01783 0.01143 D2 -2.92128 -0.00037 0.00000 -0.02907 -0.02912 -2.95041 D3 2.97564 -0.00006 0.00000 -0.00189 -0.00192 2.97371 D4 0.02509 -0.00010 0.00000 -0.01312 -0.01322 0.01188 D5 0.00876 0.00014 0.00000 0.00544 0.00549 0.01425 D6 1.92160 0.00028 0.00000 0.00393 0.00395 1.92555 D7 -2.71931 -0.00025 0.00000 0.00685 0.00675 -2.71256 D8 -2.93468 0.00002 0.00000 -0.01129 -0.01116 -2.94584 D9 -1.02184 0.00016 0.00000 -0.01280 -0.01270 -1.03454 D10 0.62043 -0.00037 0.00000 -0.00988 -0.00990 0.61053 D11 2.95316 0.00015 0.00000 0.00311 0.00319 2.95635 D12 1.05615 -0.00047 0.00000 -0.00650 -0.00650 1.04965 D13 -0.59555 -0.00015 0.00000 -0.00462 -0.00459 -0.60014 D14 0.00560 0.00011 0.00000 -0.00892 -0.00887 -0.00327 D15 -1.89141 -0.00051 0.00000 -0.01853 -0.01856 -1.90997 D16 2.74007 -0.00019 0.00000 -0.01664 -0.01665 2.72342 D17 -1.02534 -0.00159 0.00000 0.05658 0.05722 -0.96812 D18 3.13013 -0.00074 0.00000 0.05578 0.05612 -3.09694 D19 1.12092 -0.00092 0.00000 0.05319 0.05361 1.17453 D20 3.11075 -0.00101 0.00000 0.05010 0.05044 -3.12199 D21 0.98304 -0.00016 0.00000 0.04930 0.04934 1.03238 D22 -1.02617 -0.00033 0.00000 0.04670 0.04683 -0.97934 D23 1.08996 -0.00048 0.00000 0.06099 0.06116 1.15112 D24 -1.03775 0.00037 0.00000 0.06019 0.06005 -0.97770 D25 -3.04696 0.00019 0.00000 0.05759 0.05755 -2.98941 D26 -1.38552 0.00065 0.00000 0.08919 0.08935 -1.29617 D27 2.89563 0.00003 0.00000 0.07819 0.07827 2.97390 D28 0.75903 0.00046 0.00000 0.08084 0.08081 0.83984 D29 0.76162 0.00108 0.00000 0.09609 0.09613 0.85775 D30 -1.24041 0.00046 0.00000 0.08510 0.08505 -1.15536 D31 2.90618 0.00089 0.00000 0.08774 0.08759 2.99377 D32 2.78179 0.00003 0.00000 0.08308 0.08323 2.86502 D33 0.77977 -0.00059 0.00000 0.07209 0.07215 0.85191 D34 -1.35684 -0.00017 0.00000 0.07473 0.07469 -1.28215 D35 0.15961 -0.00144 0.00000 -0.08551 -0.08495 0.07466 D36 1.91404 -0.00124 0.00000 -0.06910 -0.06893 1.84511 D37 -1.66914 -0.00109 0.00000 -0.07503 -0.07456 -1.74370 D38 1.93031 -0.00070 0.00000 -0.07029 -0.07019 1.86012 D39 -2.59845 -0.00050 0.00000 -0.05388 -0.05416 -2.65262 D40 0.10155 -0.00036 0.00000 -0.05981 -0.05979 0.04176 D41 -1.64688 -0.00065 0.00000 -0.07847 -0.07806 -1.72495 D42 0.10754 -0.00045 0.00000 -0.06206 -0.06204 0.04550 D43 2.80755 -0.00030 0.00000 -0.06800 -0.06767 2.73988 Item Value Threshold Converged? Maximum Force 0.012220 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.148710 0.001800 NO RMS Displacement 0.043138 0.001200 NO Predicted change in Energy=-7.753303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157756 -1.499468 6.035922 2 1 0 1.391604 -2.486043 6.467613 3 6 0 2.129913 -0.498255 6.104948 4 1 0 3.095889 -0.736858 6.578089 5 6 0 1.827491 0.813476 5.790064 6 1 0 2.546982 1.613194 6.014154 7 6 0 -0.136079 -1.218176 5.637632 8 1 0 -0.924005 -1.973379 5.766105 9 6 0 -0.666869 0.209130 7.118562 10 1 0 -0.756666 -0.596017 7.861887 11 1 0 -1.591459 0.452804 6.574312 12 6 0 0.329116 1.161186 7.241043 13 1 0 0.178797 2.171831 6.832712 14 1 0 1.057299 1.090244 8.061964 15 1 0 1.099124 1.056096 5.001073 16 1 0 -0.346516 -0.457870 4.870233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101986 0.000000 3 C 1.397240 2.151262 0.000000 4 H 2.152180 2.444676 1.101773 0.000000 5 C 2.420475 3.396454 1.382479 2.152522 0.000000 6 H 3.408678 4.283022 2.154161 2.478319 1.098833 7 C 1.382667 2.151783 2.423095 3.400257 2.829568 8 H 2.152004 2.473253 3.408404 4.283439 3.916359 9 C 2.724090 3.453260 3.057743 3.917314 2.889978 10 H 2.795600 3.182964 3.380640 4.063268 3.599582 11 H 3.414588 4.188899 3.869551 4.835963 3.526238 12 C 3.036122 3.876771 2.699505 3.420104 2.114562 13 H 3.882225 4.827007 3.386126 4.127315 2.377064 14 H 3.289612 3.929828 2.739296 3.113846 2.414814 15 H 2.757763 3.844871 2.167273 3.112673 1.100858 16 H 2.169468 3.112262 2.767463 3.852890 2.681178 6 7 8 9 10 6 H 0.000000 7 C 3.918832 0.000000 8 H 4.997278 1.098937 0.000000 9 C 3.676948 2.124169 2.580427 0.000000 10 H 4.382787 2.391551 2.513450 1.099481 0.000000 11 H 4.334395 2.405759 2.642926 1.100206 1.858697 12 C 2.574587 2.906664 3.683918 1.383256 2.156880 13 H 2.567179 3.608256 4.420022 2.156167 3.097624 14 H 2.585761 3.553919 4.310721 2.153862 2.484748 15 H 1.852831 2.665192 3.722371 2.884413 3.789154 16 H 3.737672 1.100569 1.852795 2.366959 3.022797 11 12 13 14 15 11 H 0.000000 12 C 2.152892 0.000000 13 H 2.481055 1.100334 0.000000 14 H 3.104088 1.099634 1.858133 0.000000 15 H 3.174631 2.370954 2.333831 3.061367 0.000000 16 H 2.298498 2.949332 3.323041 3.815036 2.097400 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 1.256865 0.691726 -0.295107 2 1 0 1.840594 1.203454 -1.077263 3 6 0 1.254401 -0.705393 -0.276883 4 1 0 1.844437 -1.240901 -1.037799 5 6 0 0.374993 -1.407396 0.526287 6 1 0 0.264121 -2.493625 0.402808 7 6 0 0.391248 1.421985 0.498113 8 1 0 0.280911 2.503168 0.335223 9 6 0 -1.466348 0.689141 -0.226019 10 1 0 -1.340739 1.279682 -1.144900 11 1 0 -2.002138 1.196355 0.590140 12 6 0 -1.445074 -0.692941 -0.278872 13 1 0 -1.998038 -1.281705 0.468337 14 1 0 -1.262833 -1.202163 -1.236305 15 1 0 0.073064 -1.022070 1.512315 16 1 0 0.104112 1.075077 1.502334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750612 3.8574525 2.4539324 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 142.1896271592 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999216 0.000076 0.002512 -0.039515 Ang= 4.54 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) = 0.111743824058 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935409 0.000167060 0.000000805 2 1 0.000006734 -0.000028612 -0.000177598 3 6 -0.000279557 0.000208589 -0.000036921 4 1 0.000015587 0.000020903 -0.000049501 5 6 0.000024301 -0.000451024 0.000207420 6 1 0.000008137 -0.000053948 0.000104499 7 6 0.000787996 0.000047054 0.000434317 8 1 -0.000107336 0.000120423 -0.000112904 9 6 0.000326817 -0.000123343 -0.000115043 10 1 0.000245342 -0.000029616 -0.000025478 11 1 -0.000129633 -0.000189274 0.000214653 12 6 -0.000135032 0.000031798 -0.000335129 13 1 -0.000049414 -0.000046655 -0.000149175 14 1 -0.000023739 0.000173960 0.000060219 15 1 0.000051256 0.000148673 0.000002284 16 1 0.000193949 0.000004014 -0.000022449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935409 RMS 0.000238239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966790 RMS 0.000136440 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 14 15 21 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12987 0.00108 0.01011 0.01090 0.01720 Eigenvalues --- 0.01751 0.02268 0.02540 0.02911 0.03284 Eigenvalues --- 0.03473 0.03628 0.03978 0.04281 0.04823 Eigenvalues --- 0.04977 0.05034 0.05548 0.05808 0.07157 Eigenvalues --- 0.07223 0.07784 0.08172 0.09897 0.10377 Eigenvalues --- 0.10731 0.13935 0.14977 0.38611 0.38711 Eigenvalues --- 0.38797 0.38860 0.39919 0.40115 0.40393 Eigenvalues --- 0.41308 0.41858 0.42404 0.45851 0.56607 Eigenvalues --- 0.58970 0.73072 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.62261 0.54938 0.17575 0.16730 -0.16339 D16 D10 D7 R14 D37 1 0.14564 -0.14286 -0.13908 -0.13345 0.12096 RFO step: Lambda0=2.126177341D-07 Lambda=-2.49877186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04692544 RMS(Int)= 0.00117504 Iteration 2 RMS(Cart)= 0.00146753 RMS(Int)= 0.00038685 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00038685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08245 -0.00004 0.00000 -0.00030 -0.00030 2.08215 R2 2.64040 -0.00007 0.00000 0.00159 0.00183 2.64223 R3 2.61286 -0.00097 0.00000 -0.00798 -0.00787 2.60499 R4 2.08205 -0.00001 0.00000 0.00021 0.00021 2.08226 R5 2.61251 -0.00035 0.00000 -0.00370 -0.00356 2.60895 R6 2.07649 -0.00001 0.00000 0.00029 0.00029 2.07678 R7 3.99594 -0.00023 0.00000 0.01079 0.01071 4.00665 R8 2.08032 0.00000 0.00000 -0.00020 -0.00020 2.08013 R9 2.07669 -0.00002 0.00000 0.00002 0.00002 2.07671 R10 4.01410 -0.00029 0.00000 -0.01158 -0.01165 4.00244 R11 2.07977 -0.00002 0.00000 0.00075 0.00075 2.08052 R12 2.07772 -0.00002 0.00000 0.00036 0.00036 2.07808 R13 2.07909 -0.00004 0.00000 -0.00016 -0.00016 2.07893 R14 2.61398 -0.00020 0.00000 -0.00204 -0.00227 2.61170 R15 2.07933 0.00002 0.00000 -0.00018 -0.00018 2.07915 R16 2.07801 0.00002 0.00000 0.00026 0.00026 2.07826 A1 2.06521 0.00003 0.00000 0.00046 0.00051 2.06572 A2 2.08696 -0.00004 0.00000 0.00149 0.00159 2.08856 A3 2.11709 0.00003 0.00000 -0.00123 -0.00143 2.11565 A4 2.06695 0.00004 0.00000 -0.00131 -0.00128 2.06568 A5 2.11349 -0.00001 0.00000 0.00295 0.00278 2.11627 A6 2.08873 -0.00002 0.00000 -0.00110 -0.00101 2.08772 A7 2.09539 0.00005 0.00000 -0.00104 -0.00091 2.09447 A8 1.72616 0.00002 0.00000 0.01132 0.01051 1.73667 A9 2.11424 -0.00002 0.00000 0.00400 0.00405 2.11829 A10 1.77661 -0.00005 0.00000 -0.00638 -0.00581 1.77079 A11 2.00313 -0.00002 0.00000 -0.00186 -0.00194 2.00118 A12 1.55751 0.00001 0.00000 -0.00835 -0.00834 1.54917 A13 2.09144 -0.00002 0.00000 0.00474 0.00487 2.09631 A14 1.74132 0.00005 0.00000 -0.01068 -0.01143 1.72989 A15 2.11803 0.00001 0.00000 -0.00267 -0.00266 2.11537 A16 1.77327 -0.00002 0.00000 0.00150 0.00207 1.77534 A17 2.00333 0.00000 0.00000 -0.00126 -0.00131 2.00202 A18 1.54495 0.00001 0.00000 0.00731 0.00731 1.55226 A19 1.57049 -0.00001 0.00000 0.01922 0.02000 1.59049 A20 1.58473 -0.00004 0.00000 -0.01971 -0.01894 1.56579 A21 1.92227 0.00003 0.00000 -0.00082 -0.00263 1.91964 A22 2.01307 -0.00003 0.00000 -0.00299 -0.00295 2.01011 A23 2.09782 -0.00001 0.00000 -0.00383 -0.00375 2.09407 A24 2.09031 0.00004 0.00000 0.00710 0.00717 2.09748 A25 1.91376 -0.00012 0.00000 0.00659 0.00474 1.91850 A26 1.56399 0.00006 0.00000 0.01306 0.01380 1.57779 A27 1.60322 0.00004 0.00000 -0.02441 -0.02365 1.57957 A28 2.09549 0.00004 0.00000 -0.00023 -0.00020 2.09529 A29 2.09267 -0.00002 0.00000 0.00242 0.00255 2.09523 A30 2.01170 -0.00001 0.00000 -0.00040 -0.00040 2.01131 D1 0.01143 -0.00004 0.00000 -0.01738 -0.01738 -0.00595 D2 -2.95041 -0.00009 0.00000 -0.02071 -0.02044 -2.97085 D3 2.97371 0.00003 0.00000 -0.01261 -0.01287 2.96084 D4 0.01188 -0.00002 0.00000 -0.01594 -0.01593 -0.00405 D5 0.01425 0.00005 0.00000 -0.00202 -0.00192 0.01233 D6 1.92555 0.00005 0.00000 -0.00551 -0.00522 1.92034 D7 -2.71256 0.00009 0.00000 -0.00405 -0.00419 -2.71676 D8 -2.94584 -0.00002 0.00000 -0.00675 -0.00637 -2.95221 D9 -1.03454 -0.00002 0.00000 -0.01024 -0.00967 -1.04421 D10 0.61053 0.00002 0.00000 -0.00878 -0.00865 0.60189 D11 2.95635 0.00001 0.00000 -0.00893 -0.00931 2.94704 D12 1.04965 0.00004 0.00000 -0.00836 -0.00894 1.04071 D13 -0.60014 0.00002 0.00000 -0.00628 -0.00641 -0.60655 D14 -0.00327 -0.00005 0.00000 -0.01229 -0.01239 -0.01566 D15 -1.90997 -0.00001 0.00000 -0.01172 -0.01202 -1.92199 D16 2.72342 -0.00003 0.00000 -0.00964 -0.00949 2.71393 D17 -0.96812 0.00016 0.00000 0.08742 0.08747 -0.88065 D18 -3.09694 0.00011 0.00000 0.08081 0.08074 -3.01619 D19 1.17453 0.00012 0.00000 0.08097 0.08106 1.25559 D20 -3.12199 0.00012 0.00000 0.08661 0.08665 -3.03534 D21 1.03238 0.00007 0.00000 0.08001 0.07992 1.11230 D22 -0.97934 0.00008 0.00000 0.08016 0.08024 -0.89910 D23 1.15112 0.00014 0.00000 0.09093 0.09091 1.24203 D24 -0.97770 0.00009 0.00000 0.08432 0.08419 -0.89351 D25 -2.98941 0.00010 0.00000 0.08448 0.08450 -2.90491 D26 -1.29617 0.00014 0.00000 0.08319 0.08305 -1.21313 D27 2.97390 0.00017 0.00000 0.08600 0.08605 3.05996 D28 0.83984 0.00014 0.00000 0.08717 0.08709 0.92693 D29 0.85775 0.00013 0.00000 0.08497 0.08489 0.94264 D30 -1.15536 0.00016 0.00000 0.08779 0.08789 -1.06746 D31 2.99377 0.00013 0.00000 0.08895 0.08893 3.08270 D32 2.86502 0.00013 0.00000 0.08535 0.08529 2.95031 D33 0.85191 0.00016 0.00000 0.08817 0.08829 0.94021 D34 -1.28215 0.00013 0.00000 0.08933 0.08933 -1.19282 D35 0.07466 -0.00009 0.00000 -0.10132 -0.10134 -0.02668 D36 1.84511 -0.00007 0.00000 -0.08071 -0.08094 1.76416 D37 -1.74370 -0.00005 0.00000 -0.07624 -0.07603 -1.81973 D38 1.86012 -0.00009 0.00000 -0.07955 -0.07979 1.78033 D39 -2.65262 -0.00006 0.00000 -0.05894 -0.05939 -2.71201 D40 0.04176 -0.00004 0.00000 -0.05447 -0.05448 -0.01272 D41 -1.72495 -0.00008 0.00000 -0.07956 -0.07933 -1.80428 D42 0.04550 -0.00006 0.00000 -0.05895 -0.05894 -0.01344 D43 2.73988 -0.00003 0.00000 -0.05448 -0.05402 2.68585 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.168485 0.001800 NO RMS Displacement 0.046901 0.001200 NO Predicted change in Energy=-1.471247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141941 -1.501606 6.025257 2 1 0 1.364244 -2.498708 6.438045 3 6 0 2.124563 -0.511061 6.116118 4 1 0 3.080329 -0.765074 6.602055 5 6 0 1.846226 0.804724 5.804223 6 1 0 2.569510 1.593560 6.053958 7 6 0 -0.142229 -1.199539 5.625342 8 1 0 -0.941913 -1.946170 5.728952 9 6 0 -0.649084 0.187272 7.143825 10 1 0 -0.667885 -0.612585 7.898246 11 1 0 -1.608612 0.378802 6.640944 12 6 0 0.308650 1.181147 7.214732 13 1 0 0.118409 2.163309 6.756809 14 1 0 1.044606 1.179402 8.031958 15 1 0 1.140532 1.066254 5.000942 16 1 0 -0.336908 -0.417833 4.874905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101828 0.000000 3 C 1.398207 2.152316 0.000000 4 H 2.152330 2.444859 1.101883 0.000000 5 C 2.421577 3.398044 1.380594 2.150305 0.000000 6 H 3.408640 4.283322 2.152039 2.474773 1.098985 7 C 1.378503 2.148904 2.419341 3.395234 2.828962 8 H 2.151251 2.475171 3.407743 4.282024 3.917500 9 C 2.703936 3.430175 3.039238 3.887029 2.898681 10 H 2.752075 3.133560 3.314221 3.968939 3.565733 11 H 3.388295 4.142354 3.873486 4.826606 3.580142 12 C 3.050637 3.906258 2.714417 3.441708 2.120229 13 H 3.874840 4.836127 3.404026 4.168015 2.395522 14 H 3.350242 4.021346 2.773881 3.157495 2.397036 15 H 2.764620 3.850229 2.167915 3.111292 1.100755 16 H 2.164456 3.109239 2.758286 3.844624 2.669148 6 7 8 9 10 6 H 0.000000 7 C 3.916458 0.000000 8 H 4.996540 1.098948 0.000000 9 C 3.677608 2.118003 2.576662 0.000000 10 H 4.330035 2.405602 2.561129 1.099671 0.000000 11 H 4.390545 2.381781 2.584900 1.100122 1.857047 12 C 2.574678 2.897778 3.681245 1.382052 2.153668 13 H 2.612759 3.557654 4.366760 2.154890 3.102697 14 H 2.531667 3.586047 4.361112 2.154457 2.482281 15 H 1.851721 2.677531 3.733802 2.926992 3.805686 16 H 3.726008 1.100964 1.852362 2.368882 3.047633 11 12 13 14 15 11 H 0.000000 12 C 2.156127 0.000000 13 H 2.486060 1.100240 0.000000 14 H 3.100878 1.099769 1.857934 0.000000 15 H 3.274139 2.367719 2.308968 3.034643 0.000000 16 H 2.317488 2.906591 3.226634 3.798252 2.097910 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 1.266119 0.678522 -0.282890 2 1 0 1.866725 1.194582 -1.049036 3 6 0 1.240461 -0.719433 -0.289561 4 1 0 1.817320 -1.249730 -1.064264 5 6 0 0.359445 -1.423471 0.506795 6 1 0 0.225678 -2.503868 0.356409 7 6 0 0.409122 1.405041 0.515856 8 1 0 0.317497 2.491770 0.380534 9 6 0 -1.437446 0.717565 -0.260995 10 1 0 -1.262353 1.249800 -1.207221 11 1 0 -1.970111 1.295092 0.509069 12 6 0 -1.472971 -0.663900 -0.241987 13 1 0 -2.024252 -1.190014 0.551626 14 1 0 -1.338195 -1.231107 -1.174512 15 1 0 0.074259 -1.060073 1.505931 16 1 0 0.105048 1.037610 1.508154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772114 3.8641228 2.4557359 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 142.2331856356 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000982 -0.000257 0.009143 Ang= -1.05 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) = 0.111681611172 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003154855 -0.000853396 0.000774641 2 1 0.000101932 -0.000048302 0.000229114 3 6 0.000403313 -0.000645136 0.000156512 4 1 -0.000008043 -0.000066535 0.000051207 5 6 0.000308501 0.000851339 -0.000597193 6 1 0.000100608 -0.000011456 -0.000093242 7 6 -0.002706172 0.000252589 -0.001702407 8 1 -0.000039690 -0.000023507 0.000036247 9 6 -0.000742920 0.000302002 0.000598454 10 1 0.000018215 -0.000045258 0.000042018 11 1 -0.000051398 0.000290022 -0.000062819 12 6 -0.000160513 0.000190218 0.000511073 13 1 -0.000018253 -0.000072479 -0.000006421 14 1 -0.000025024 -0.000064171 -0.000035178 15 1 -0.000132464 -0.000153615 0.000043230 16 1 -0.000202946 0.000097686 0.000054766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154855 RMS 0.000721242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003403067 RMS 0.000410722 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 20 21 23 24 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13168 0.00170 0.01023 0.01106 0.01661 Eigenvalues --- 0.01809 0.02304 0.02572 0.02951 0.03280 Eigenvalues --- 0.03477 0.03631 0.04062 0.04334 0.04783 Eigenvalues --- 0.04983 0.05130 0.05569 0.05765 0.07171 Eigenvalues --- 0.07314 0.07798 0.08146 0.09934 0.10379 Eigenvalues --- 0.10744 0.14084 0.14990 0.38616 0.38712 Eigenvalues --- 0.38801 0.38861 0.39979 0.40285 0.40435 Eigenvalues --- 0.41367 0.41870 0.42404 0.46522 0.56929 Eigenvalues --- 0.59645 0.73808 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.62027 0.55328 0.17780 0.16505 -0.16063 D16 D10 R14 D7 D37 1 0.14475 -0.13841 -0.13599 -0.13327 0.12210 RFO step: Lambda0=2.233178962D-06 Lambda=-5.72254769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01169757 RMS(Int)= 0.00007269 Iteration 2 RMS(Cart)= 0.00009034 RMS(Int)= 0.00002378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 0.00015 0.00000 0.00000 0.00000 2.08215 R2 2.64223 -0.00001 0.00000 -0.00159 -0.00158 2.64065 R3 2.60499 0.00340 0.00000 0.00697 0.00697 2.61196 R4 2.08226 0.00003 0.00000 -0.00008 -0.00008 2.08218 R5 2.60895 0.00092 0.00000 0.00260 0.00261 2.61155 R6 2.07678 0.00004 0.00000 -0.00017 -0.00017 2.07661 R7 4.00665 0.00081 0.00000 -0.00192 -0.00193 4.00473 R8 2.08013 0.00002 0.00000 0.00002 0.00002 2.08014 R9 2.07671 0.00005 0.00000 -0.00013 -0.00013 2.07658 R10 4.00244 0.00086 0.00000 0.00220 0.00219 4.00464 R11 2.08052 0.00007 0.00000 -0.00039 -0.00039 2.08013 R12 2.07808 0.00006 0.00000 -0.00007 -0.00007 2.07800 R13 2.07893 0.00012 0.00000 0.00021 0.00021 2.07913 R14 2.61170 0.00035 0.00000 0.00184 0.00183 2.61353 R15 2.07915 -0.00006 0.00000 -0.00002 -0.00002 2.07913 R16 2.07826 -0.00004 0.00000 -0.00026 -0.00026 2.07801 A1 2.06572 0.00001 0.00000 0.00083 0.00083 2.06656 A2 2.08856 0.00026 0.00000 -0.00038 -0.00038 2.08818 A3 2.11565 -0.00028 0.00000 -0.00079 -0.00079 2.11486 A4 2.06568 -0.00007 0.00000 0.00072 0.00072 2.06640 A5 2.11627 -0.00001 0.00000 -0.00129 -0.00129 2.11497 A6 2.08772 0.00008 0.00000 0.00051 0.00051 2.08823 A7 2.09447 -0.00017 0.00000 -0.00032 -0.00031 2.09416 A8 1.73667 0.00016 0.00000 -0.00241 -0.00246 1.73421 A9 2.11829 0.00007 0.00000 -0.00218 -0.00217 2.11612 A10 1.77079 0.00010 0.00000 0.00293 0.00297 1.77376 A11 2.00118 0.00008 0.00000 0.00156 0.00155 2.00274 A12 1.54917 -0.00018 0.00000 0.00203 0.00203 1.55120 A13 2.09631 0.00007 0.00000 -0.00206 -0.00205 2.09426 A14 1.72989 -0.00006 0.00000 0.00406 0.00402 1.73390 A15 2.11537 0.00003 0.00000 0.00088 0.00088 2.11625 A16 1.77534 -0.00002 0.00000 -0.00157 -0.00154 1.77381 A17 2.00202 -0.00005 0.00000 0.00054 0.00054 2.00256 A18 1.55226 -0.00005 0.00000 -0.00088 -0.00089 1.55137 A19 1.59049 0.00014 0.00000 -0.00398 -0.00394 1.58655 A20 1.56579 0.00010 0.00000 0.00800 0.00805 1.57384 A21 1.91964 -0.00018 0.00000 -0.00104 -0.00115 1.91850 A22 2.01011 0.00008 0.00000 0.00203 0.00203 2.01214 A23 2.09407 -0.00003 0.00000 0.00043 0.00043 2.09450 A24 2.09748 -0.00007 0.00000 -0.00348 -0.00348 2.09400 A25 1.91850 0.00035 0.00000 0.00066 0.00055 1.91905 A26 1.57779 -0.00004 0.00000 -0.00359 -0.00354 1.57425 A27 1.57957 -0.00025 0.00000 0.00576 0.00581 1.58538 A28 2.09529 -0.00020 0.00000 -0.00125 -0.00125 2.09405 A29 2.09523 0.00012 0.00000 -0.00059 -0.00059 2.09464 A30 2.01131 0.00005 0.00000 0.00072 0.00072 2.01202 D1 -0.00595 0.00001 0.00000 0.00540 0.00540 -0.00056 D2 -2.97085 0.00004 0.00000 0.00570 0.00572 -2.96513 D3 2.96084 -0.00006 0.00000 0.00316 0.00314 2.96398 D4 -0.00405 -0.00003 0.00000 0.00346 0.00346 -0.00059 D5 0.01233 -0.00003 0.00000 -0.00107 -0.00106 0.01127 D6 1.92034 -0.00007 0.00000 -0.00103 -0.00101 1.91933 D7 -2.71676 -0.00016 0.00000 0.00062 0.00061 -2.71614 D8 -2.95221 0.00006 0.00000 0.00107 0.00110 -2.95111 D9 -1.04421 0.00003 0.00000 0.00112 0.00116 -1.04305 D10 0.60189 -0.00007 0.00000 0.00276 0.00278 0.60466 D11 2.94704 0.00004 0.00000 0.00420 0.00417 2.95121 D12 1.04071 -0.00013 0.00000 0.00237 0.00233 1.04304 D13 -0.60655 -0.00003 0.00000 0.00192 0.00191 -0.60464 D14 -0.01566 0.00008 0.00000 0.00448 0.00448 -0.01118 D15 -1.92199 -0.00008 0.00000 0.00266 0.00264 -1.91936 D16 2.71393 0.00002 0.00000 0.00220 0.00221 2.71615 D17 -0.88065 -0.00026 0.00000 -0.02262 -0.02263 -0.90329 D18 -3.01619 -0.00010 0.00000 -0.01987 -0.01987 -3.03607 D19 1.25559 -0.00015 0.00000 -0.02061 -0.02060 1.23499 D20 -3.03534 -0.00016 0.00000 -0.02241 -0.02242 -3.05776 D21 1.11230 -0.00001 0.00000 -0.01965 -0.01966 1.09264 D22 -0.89910 -0.00005 0.00000 -0.02039 -0.02039 -0.91949 D23 1.24203 -0.00021 0.00000 -0.02465 -0.02466 1.21737 D24 -0.89351 -0.00006 0.00000 -0.02189 -0.02190 -0.91541 D25 -2.90491 -0.00010 0.00000 -0.02263 -0.02263 -2.92754 D26 -1.21313 -0.00006 0.00000 -0.01906 -0.01906 -1.23219 D27 3.05996 -0.00015 0.00000 -0.02123 -0.02122 3.03874 D28 0.92693 -0.00007 0.00000 -0.02063 -0.02062 0.90631 D29 0.94264 -0.00001 0.00000 -0.02034 -0.02035 0.92229 D30 -1.06746 -0.00010 0.00000 -0.02251 -0.02251 -1.08997 D31 3.08270 -0.00002 0.00000 -0.02191 -0.02191 3.06079 D32 2.95031 -0.00007 0.00000 -0.02010 -0.02011 2.93020 D33 0.94021 -0.00016 0.00000 -0.02227 -0.02226 0.91794 D34 -1.19282 -0.00008 0.00000 -0.02167 -0.02166 -1.21448 D35 -0.02668 -0.00013 0.00000 0.02483 0.02482 -0.00186 D36 1.76416 -0.00004 0.00000 0.02013 0.02011 1.78428 D37 -1.81973 -0.00011 0.00000 0.01742 0.01743 -1.80230 D38 1.78033 -0.00009 0.00000 0.01931 0.01929 1.79962 D39 -2.71201 0.00000 0.00000 0.01461 0.01458 -2.69743 D40 -0.01272 -0.00007 0.00000 0.01190 0.01190 -0.00082 D41 -1.80428 -0.00010 0.00000 0.01718 0.01719 -1.78709 D42 -0.01344 -0.00001 0.00000 0.01248 0.01249 -0.00095 D43 2.68585 -0.00008 0.00000 0.00977 0.00980 2.69565 Item Value Threshold Converged? Maximum Force 0.003403 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.044251 0.001800 NO RMS Displacement 0.011698 0.001200 NO Predicted change in Energy=-2.782510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148024 -1.501536 6.028100 2 1 0 1.372097 -2.496118 6.445973 3 6 0 2.127455 -0.508535 6.113631 4 1 0 3.086033 -0.758201 6.596180 5 6 0 1.841964 0.806854 5.800419 6 1 0 2.564832 1.598375 6.042332 7 6 0 -0.140762 -1.202685 5.627885 8 1 0 -0.937469 -1.951591 5.737139 9 6 0 -0.655385 0.192035 7.138109 10 1 0 -0.691302 -0.609331 7.890249 11 1 0 -1.607183 0.399639 6.626749 12 6 0 0.313351 1.175602 7.221130 13 1 0 0.132089 2.164852 6.775004 14 1 0 1.047398 1.156968 8.039679 15 1 0 1.130063 1.061728 5.000470 16 1 0 -0.338829 -0.426162 4.873265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101826 0.000000 3 C 1.397373 2.152093 0.000000 4 H 2.152008 2.445506 1.101843 0.000000 5 C 2.421168 3.398108 1.381975 2.151823 0.000000 6 H 3.408372 4.283739 2.153010 2.476257 1.098894 7 C 1.382192 2.151971 2.421281 3.398142 2.828289 8 H 2.153252 2.476500 3.408507 4.283772 3.916411 9 C 2.711565 3.437427 3.047056 3.898057 2.898995 10 H 2.765275 3.146985 3.333454 3.995627 3.576367 11 H 3.400590 4.158629 3.877575 4.834026 3.570050 12 C 3.047469 3.899146 2.711797 3.437720 2.119210 13 H 3.877163 4.834308 3.400867 4.159568 2.391161 14 H 3.335299 3.998796 2.765878 3.147633 2.401708 15 H 2.761642 3.847899 2.167865 3.111952 1.100763 16 H 2.168134 3.112137 2.761856 3.848164 2.671291 6 7 8 9 10 6 H 0.000000 7 C 3.916369 0.000000 8 H 4.996151 1.098881 0.000000 9 C 3.680805 2.119164 2.576319 0.000000 10 H 4.346398 2.402801 2.549145 1.099632 0.000000 11 H 4.379980 2.390724 2.601577 1.100230 1.858303 12 C 2.576328 2.898430 3.680505 1.383022 2.154770 13 H 2.603065 3.568002 4.377925 2.154987 3.101263 14 H 2.546928 3.577211 4.347934 2.154854 2.482986 15 H 1.852573 2.671369 3.727930 2.917823 3.802713 16 H 3.727830 1.100759 1.852454 2.368944 3.043021 11 12 13 14 15 11 H 0.000000 12 C 2.154962 0.000000 13 H 2.482544 1.100227 0.000000 14 H 3.101083 1.099634 1.858232 0.000000 15 H 3.252024 2.368821 2.315558 3.041824 0.000000 16 H 2.316328 2.916069 3.248342 3.801855 2.094669 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 1.255079 0.699383 -0.286380 2 1 0 1.843110 1.224027 -1.056437 3 6 0 1.255645 -0.697989 -0.286864 4 1 0 1.843732 -1.221478 -1.057690 5 6 0 0.384488 -1.414086 0.511976 6 1 0 0.273491 -2.498025 0.369413 7 6 0 0.382677 1.414202 0.512622 8 1 0 0.270660 2.498125 0.370842 9 6 0 -1.456266 0.690872 -0.252843 10 1 0 -1.300876 1.239863 -1.192870 11 1 0 -2.001733 1.241275 0.528200 12 6 0 -1.455914 -0.692149 -0.251422 13 1 0 -2.000341 -1.241267 0.531246 14 1 0 -1.301029 -1.243121 -1.190377 15 1 0 0.090436 -1.047728 1.507463 16 1 0 0.088300 1.046940 1.507676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767227 3.8575541 2.4539315 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 142.1962082578 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000185 0.000177 -0.009618 Ang= 1.10 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) = 0.111654807639 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273134 0.000084386 -0.000072453 2 1 -0.000007906 0.000003301 -0.000004041 3 6 -0.000036127 0.000026314 -0.000002535 4 1 0.000004088 0.000005211 -0.000014009 5 6 -0.000039653 -0.000000541 0.000076318 6 1 -0.000007963 0.000006102 -0.000009084 7 6 0.000199972 -0.000007874 0.000173806 8 1 0.000009397 -0.000008377 0.000001145 9 6 0.000061527 -0.000042248 -0.000108041 10 1 -0.000004824 0.000000929 -0.000010091 11 1 -0.000000865 -0.000015404 0.000007977 12 6 0.000073003 -0.000037725 -0.000064711 13 1 0.000002188 -0.000000994 0.000012633 14 1 -0.000012254 -0.000003822 0.000009348 15 1 0.000007343 -0.000004537 -0.000000663 16 1 0.000025208 -0.000004722 0.000004401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273134 RMS 0.000064078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288379 RMS 0.000037117 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 20 21 23 24 25 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13129 0.00138 0.01090 0.01160 0.01704 Eigenvalues --- 0.01793 0.02311 0.02581 0.02966 0.03258 Eigenvalues --- 0.03494 0.03633 0.04057 0.04361 0.04782 Eigenvalues --- 0.04984 0.05179 0.05564 0.05740 0.07174 Eigenvalues --- 0.07343 0.07800 0.08133 0.09937 0.10381 Eigenvalues --- 0.10784 0.14136 0.14987 0.38616 0.38712 Eigenvalues --- 0.38801 0.38861 0.39985 0.40272 0.40425 Eigenvalues --- 0.41379 0.41871 0.42405 0.46531 0.57031 Eigenvalues --- 0.59930 0.73757 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.61931 0.55314 0.17819 0.16427 -0.16144 D16 D10 R14 D7 D37 1 0.14300 -0.13941 -0.13634 -0.13313 0.12112 RFO step: Lambda0=7.729076842D-08 Lambda=-5.29775760D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132672 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 -0.00001 0.00000 0.00004 0.00004 2.08219 R2 2.64065 0.00001 0.00000 0.00022 0.00022 2.64088 R3 2.61196 -0.00029 0.00000 -0.00078 -0.00078 2.61118 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61155 -0.00004 0.00000 -0.00023 -0.00023 2.61133 R6 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R7 4.00473 -0.00010 0.00000 -0.00006 -0.00006 4.00467 R8 2.08014 -0.00001 0.00000 0.00001 0.00001 2.08015 R9 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R10 4.00464 -0.00012 0.00000 0.00019 0.00019 4.00483 R11 2.08013 -0.00001 0.00000 0.00002 0.00002 2.08015 R12 2.07800 -0.00001 0.00000 0.00001 0.00001 2.07802 R13 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R14 2.61353 -0.00002 0.00000 -0.00021 -0.00021 2.61332 R15 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R16 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 A1 2.06656 -0.00001 0.00000 -0.00029 -0.00029 2.06627 A2 2.08818 -0.00002 0.00000 0.00004 0.00004 2.08822 A3 2.11486 0.00003 0.00000 0.00025 0.00025 2.11511 A4 2.06640 0.00000 0.00000 -0.00005 -0.00005 2.06634 A5 2.11497 0.00001 0.00000 0.00006 0.00006 2.11504 A6 2.08823 -0.00001 0.00000 -0.00001 -0.00001 2.08822 A7 2.09416 0.00002 0.00000 0.00030 0.00030 2.09447 A8 1.73421 -0.00004 0.00000 -0.00053 -0.00053 1.73368 A9 2.11612 -0.00001 0.00000 0.00001 0.00001 2.11613 A10 1.77376 0.00001 0.00000 0.00021 0.00021 1.77397 A11 2.00274 -0.00001 0.00000 -0.00015 -0.00015 2.00259 A12 1.55120 0.00002 0.00000 -0.00010 -0.00010 1.55110 A13 2.09426 0.00000 0.00000 0.00016 0.00016 2.09441 A14 1.73390 -0.00001 0.00000 -0.00003 -0.00003 1.73387 A15 2.11625 -0.00001 0.00000 -0.00007 -0.00007 2.11618 A16 1.77381 0.00001 0.00000 0.00014 0.00014 1.77395 A17 2.00256 0.00001 0.00000 0.00002 0.00002 2.00258 A18 1.55137 0.00001 0.00000 -0.00041 -0.00041 1.55096 A19 1.58655 -0.00003 0.00000 -0.00108 -0.00108 1.58547 A20 1.57384 0.00000 0.00000 0.00016 0.00016 1.57400 A21 1.91850 0.00003 0.00000 0.00049 0.00048 1.91898 A22 2.01214 -0.00001 0.00000 -0.00022 -0.00022 2.01192 A23 2.09450 0.00000 0.00000 0.00007 0.00007 2.09457 A24 2.09400 0.00001 0.00000 0.00030 0.00030 2.09430 A25 1.91905 -0.00002 0.00000 -0.00033 -0.00033 1.91871 A26 1.57425 0.00000 0.00000 -0.00048 -0.00048 1.57377 A27 1.58538 0.00003 0.00000 0.00063 0.00063 1.58601 A28 2.09405 0.00001 0.00000 0.00024 0.00024 2.09429 A29 2.09464 -0.00001 0.00000 -0.00015 -0.00015 2.09449 A30 2.01202 0.00000 0.00000 -0.00001 -0.00001 2.01201 D1 -0.00056 0.00001 0.00000 0.00071 0.00071 0.00015 D2 -2.96513 0.00000 0.00000 0.00074 0.00074 -2.96439 D3 2.96398 0.00001 0.00000 0.00076 0.00076 2.96474 D4 -0.00059 0.00001 0.00000 0.00079 0.00079 0.00020 D5 0.01127 0.00000 0.00000 -0.00012 -0.00012 0.01115 D6 1.91933 0.00000 0.00000 0.00009 0.00009 1.91941 D7 -2.71614 0.00001 0.00000 -0.00044 -0.00044 -2.71658 D8 -2.95111 -0.00001 0.00000 -0.00014 -0.00014 -2.95126 D9 -1.04305 0.00000 0.00000 0.00007 0.00007 -1.04299 D10 0.60466 0.00000 0.00000 -0.00046 -0.00046 0.60420 D11 2.95121 0.00000 0.00000 0.00016 0.00016 2.95137 D12 1.04304 0.00000 0.00000 0.00015 0.00015 1.04318 D13 -0.60464 0.00001 0.00000 0.00060 0.00060 -0.60405 D14 -0.01118 -0.00001 0.00000 0.00019 0.00019 -0.01099 D15 -1.91936 0.00000 0.00000 0.00018 0.00018 -1.91917 D16 2.71615 0.00000 0.00000 0.00063 0.00063 2.71678 D17 -0.90329 0.00002 0.00000 -0.00234 -0.00234 -0.90563 D18 -3.03607 0.00001 0.00000 -0.00232 -0.00232 -3.03839 D19 1.23499 0.00001 0.00000 -0.00231 -0.00231 1.23267 D20 -3.05776 0.00000 0.00000 -0.00255 -0.00254 -3.06030 D21 1.09264 0.00000 0.00000 -0.00253 -0.00253 1.09012 D22 -0.91949 0.00000 0.00000 -0.00252 -0.00252 -0.92200 D23 1.21737 0.00001 0.00000 -0.00239 -0.00239 1.21498 D24 -0.91541 0.00000 0.00000 -0.00237 -0.00237 -0.91778 D25 -2.92754 0.00000 0.00000 -0.00236 -0.00236 -2.92990 D26 -1.23219 0.00000 0.00000 -0.00217 -0.00217 -1.23436 D27 3.03874 0.00001 0.00000 -0.00194 -0.00194 3.03679 D28 0.90631 -0.00001 0.00000 -0.00245 -0.00245 0.90386 D29 0.92229 0.00000 0.00000 -0.00196 -0.00196 0.92032 D30 -1.08997 0.00000 0.00000 -0.00174 -0.00174 -1.09171 D31 3.06079 -0.00001 0.00000 -0.00225 -0.00225 3.05854 D32 2.93020 0.00001 0.00000 -0.00202 -0.00202 2.92818 D33 0.91794 0.00002 0.00000 -0.00179 -0.00179 0.91615 D34 -1.21448 0.00000 0.00000 -0.00230 -0.00230 -1.21678 D35 -0.00186 0.00003 0.00000 0.00290 0.00290 0.00105 D36 1.78428 0.00002 0.00000 0.00220 0.00220 1.78648 D37 -1.80230 0.00001 0.00000 0.00241 0.00241 -1.79989 D38 1.79962 0.00001 0.00000 0.00190 0.00190 1.80153 D39 -2.69743 0.00000 0.00000 0.00120 0.00120 -2.69623 D40 -0.00082 0.00000 0.00000 0.00141 0.00141 0.00059 D41 -1.78709 0.00001 0.00000 0.00223 0.00223 -1.78486 D42 -0.00095 0.00000 0.00000 0.00152 0.00152 0.00057 D43 2.69565 -0.00001 0.00000 0.00173 0.00173 2.69739 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004936 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-2.262121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147956 -1.501307 6.028584 2 1 0 1.372460 -2.495445 6.447342 3 6 0 2.127334 -0.508020 6.113326 4 1 0 3.086179 -0.757423 6.595473 5 6 0 1.841545 0.807136 5.799942 6 1 0 2.564293 1.599011 6.041008 7 6 0 -0.140561 -1.203386 5.628236 8 1 0 -0.937080 -1.952433 5.737978 9 6 0 -0.655608 0.192657 7.137234 10 1 0 -0.693242 -0.609149 7.888830 11 1 0 -1.606589 0.401127 6.624736 12 6 0 0.313962 1.175107 7.221913 13 1 0 0.134001 2.165235 6.777240 14 1 0 1.047827 1.154356 8.040581 15 1 0 1.128778 1.061723 5.000667 16 1 0 -0.338877 -0.427296 4.873222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101849 0.000000 3 C 1.397491 2.152036 0.000000 4 H 2.152077 2.445301 1.101841 0.000000 5 C 2.421209 3.397972 1.381854 2.151704 0.000000 6 H 3.408539 4.283707 2.153078 2.476405 1.098883 7 C 1.381779 2.151647 2.421197 3.397982 2.828502 8 H 2.152984 2.476295 3.408496 4.283686 3.916608 9 C 2.711358 3.437281 3.046982 3.898349 2.898570 10 H 2.765226 3.146924 3.334410 3.997347 3.576935 11 H 3.400320 4.158887 3.876889 4.833754 3.568580 12 C 3.046764 3.897862 2.711125 3.436901 2.119178 13 H 3.877129 4.833690 3.400066 4.158164 2.390659 14 H 3.333273 3.995604 2.764623 3.146128 2.402294 15 H 2.761540 3.847817 2.167768 3.111932 1.100769 16 H 2.167726 3.111876 2.761625 3.847876 2.671493 6 7 8 9 10 6 H 0.000000 7 C 3.916637 0.000000 8 H 4.996419 1.098889 0.000000 9 C 3.680667 2.119264 2.576539 0.000000 10 H 4.347638 2.401845 2.547555 1.099639 0.000000 11 H 4.378576 2.390965 2.602658 1.100218 1.858170 12 C 2.576475 2.898900 3.680853 1.382911 2.154717 13 H 2.601724 3.569762 4.379780 2.155028 3.101156 14 H 2.548663 3.576398 4.346721 2.154668 2.482801 15 H 1.852483 2.671288 3.727805 2.916201 3.801718 16 H 3.728008 1.100768 1.852483 2.368630 3.041799 11 12 13 14 15 11 H 0.000000 12 C 2.155036 0.000000 13 H 2.482940 1.100216 0.000000 14 H 3.101274 1.099640 1.858221 0.000000 15 H 3.249034 2.368695 2.315931 3.042403 0.000000 16 H 2.315423 2.917232 3.251171 3.802202 2.094619 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 1.255260 0.698295 -0.286755 2 1 0 1.843312 1.221850 -1.057571 3 6 0 1.254837 -0.699196 -0.286507 4 1 0 1.842657 -1.223451 -1.057011 5 6 0 0.383166 -1.414269 0.512481 6 1 0 0.271361 -2.498226 0.370770 7 6 0 0.384272 1.414233 0.512071 8 1 0 0.273116 2.498193 0.369828 9 6 0 -1.455863 0.691844 -0.251694 10 1 0 -1.300719 1.242323 -1.190900 11 1 0 -2.000375 1.241510 0.530516 12 6 0 -1.456062 -0.691067 -0.252457 13 1 0 -2.001180 -1.241429 0.528839 14 1 0 -1.300517 -1.240477 -1.192224 15 1 0 0.088770 -1.046972 1.507527 16 1 0 0.089916 1.047647 1.507391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764320 3.8585305 2.4542109 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 142.2006693832 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000025 0.000403 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) = 0.111654673108 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082116 -0.000021322 0.000031729 2 1 -0.000000030 -0.000002608 -0.000004276 3 6 0.000001199 0.000000552 0.000006478 4 1 0.000001695 -0.000000415 -0.000003695 5 6 0.000000940 0.000003284 -0.000010026 6 1 0.000004078 -0.000003772 0.000005379 7 6 -0.000076705 0.000014632 -0.000042608 8 1 -0.000000976 -0.000000504 0.000002234 9 6 -0.000009980 -0.000001524 0.000020030 10 1 0.000003212 0.000001487 0.000004429 11 1 0.000002841 0.000006864 0.000000728 12 6 -0.000009435 -0.000003690 0.000000177 13 1 -0.000000995 -0.000000271 -0.000002389 14 1 -0.000000958 0.000006154 -0.000000170 15 1 0.000001813 0.000000189 -0.000003909 16 1 0.000001183 0.000000943 -0.000004112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082116 RMS 0.000018907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084190 RMS 0.000009796 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 20 21 23 24 25 26 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13087 0.00137 0.01091 0.01176 0.01697 Eigenvalues --- 0.01798 0.02314 0.02589 0.02972 0.03243 Eigenvalues --- 0.03500 0.03631 0.04046 0.04369 0.04782 Eigenvalues --- 0.04986 0.05215 0.05567 0.05732 0.07176 Eigenvalues --- 0.07373 0.07800 0.08130 0.09947 0.10381 Eigenvalues --- 0.10813 0.14175 0.14988 0.38617 0.38712 Eigenvalues --- 0.38801 0.38861 0.39988 0.40274 0.40422 Eigenvalues --- 0.41393 0.41874 0.42406 0.46575 0.57107 Eigenvalues --- 0.60172 0.73748 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.61895 0.55152 0.17930 0.16509 -0.16223 D16 D10 R14 D7 D37 1 0.14366 -0.14059 -0.13682 -0.13407 0.12118 RFO step: Lambda0=2.018133577D-10 Lambda=-5.78590021D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052024 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R2 2.64088 0.00000 0.00000 -0.00004 -0.00004 2.64084 R3 2.61118 0.00008 0.00000 0.00016 0.00016 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61133 0.00001 0.00000 0.00002 0.00002 2.61135 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 4.00467 0.00001 0.00000 0.00017 0.00017 4.00483 R8 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R10 4.00483 0.00002 0.00000 -0.00007 -0.00007 4.00476 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.61332 0.00000 0.00000 0.00002 0.00002 2.61334 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.06627 0.00001 0.00000 0.00008 0.00008 2.06635 A2 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08821 A3 2.11511 -0.00001 0.00000 -0.00005 -0.00005 2.11506 A4 2.06634 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11504 0.00000 0.00000 0.00003 0.00003 2.11506 A6 2.08822 0.00000 0.00000 -0.00001 -0.00001 2.08820 A7 2.09447 -0.00001 0.00000 -0.00008 -0.00008 2.09439 A8 1.73368 0.00001 0.00000 0.00012 0.00012 1.73380 A9 2.11613 0.00000 0.00000 0.00000 0.00000 2.11613 A10 1.77397 0.00000 0.00000 -0.00005 -0.00005 1.77391 A11 2.00259 0.00000 0.00000 0.00006 0.00006 2.00265 A12 1.55110 0.00000 0.00000 -0.00003 -0.00003 1.55107 A13 2.09441 0.00000 0.00000 -0.00002 -0.00002 2.09439 A14 1.73387 0.00000 0.00000 -0.00008 -0.00008 1.73379 A15 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A16 1.77395 0.00000 0.00000 -0.00003 -0.00003 1.77392 A17 2.00258 0.00000 0.00000 0.00004 0.00004 2.00263 A18 1.55096 0.00000 0.00000 0.00013 0.00013 1.55109 A19 1.58547 0.00001 0.00000 0.00034 0.00034 1.58580 A20 1.57400 0.00000 0.00000 -0.00013 -0.00013 1.57387 A21 1.91898 -0.00001 0.00000 -0.00014 -0.00014 1.91884 A22 2.01192 0.00000 0.00000 0.00006 0.00006 2.01198 A23 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A24 2.09430 0.00000 0.00000 -0.00006 -0.00006 2.09425 A25 1.91871 0.00001 0.00000 0.00013 0.00013 1.91884 A26 1.57377 0.00000 0.00000 0.00014 0.00014 1.57391 A27 1.58601 -0.00001 0.00000 -0.00028 -0.00028 1.58573 A28 2.09429 0.00000 0.00000 -0.00006 -0.00006 2.09423 A29 2.09449 0.00000 0.00000 0.00007 0.00007 2.09456 A30 2.01201 0.00000 0.00000 -0.00001 -0.00001 2.01200 D1 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D2 -2.96439 0.00000 0.00000 -0.00029 -0.00029 -2.96468 D3 2.96474 0.00000 0.00000 -0.00012 -0.00012 2.96463 D4 0.00020 0.00000 0.00000 -0.00023 -0.00023 -0.00003 D5 0.01115 0.00000 0.00000 0.00006 0.00006 0.01121 D6 1.91941 0.00000 0.00000 -0.00004 -0.00004 1.91938 D7 -2.71658 0.00000 0.00000 0.00007 0.00007 -2.71651 D8 -2.95126 0.00000 0.00000 -0.00001 -0.00001 -2.95126 D9 -1.04299 0.00000 0.00000 -0.00010 -0.00010 -1.04309 D10 0.60420 0.00000 0.00000 0.00000 0.00000 0.60420 D11 2.95137 0.00000 0.00000 -0.00012 -0.00012 2.95125 D12 1.04318 0.00000 0.00000 -0.00010 -0.00010 1.04308 D13 -0.60405 0.00000 0.00000 -0.00014 -0.00014 -0.60419 D14 -0.01099 0.00000 0.00000 -0.00024 -0.00024 -0.01123 D15 -1.91917 0.00000 0.00000 -0.00022 -0.00022 -1.91939 D16 2.71678 -0.00001 0.00000 -0.00026 -0.00026 2.71652 D17 -0.90563 0.00000 0.00000 0.00096 0.00096 -0.90467 D18 -3.03839 0.00000 0.00000 0.00093 0.00093 -3.03746 D19 1.23267 0.00000 0.00000 0.00094 0.00094 1.23362 D20 -3.06030 0.00000 0.00000 0.00102 0.00102 -3.05929 D21 1.09012 0.00000 0.00000 0.00099 0.00099 1.09111 D22 -0.92200 0.00000 0.00000 0.00100 0.00100 -0.92100 D23 1.21498 0.00000 0.00000 0.00096 0.00096 1.21595 D24 -0.91778 0.00000 0.00000 0.00094 0.00094 -0.91684 D25 -2.92990 0.00000 0.00000 0.00095 0.00095 -2.92895 D26 -1.23436 0.00000 0.00000 0.00088 0.00088 -1.23348 D27 3.03679 0.00000 0.00000 0.00082 0.00082 3.03762 D28 0.90386 0.00000 0.00000 0.00097 0.00097 0.90483 D29 0.92032 0.00000 0.00000 0.00082 0.00082 0.92115 D30 -1.09171 0.00000 0.00000 0.00076 0.00076 -1.09094 D31 3.05854 0.00000 0.00000 0.00091 0.00091 3.05946 D32 2.92818 0.00000 0.00000 0.00089 0.00089 2.92908 D33 0.91615 0.00000 0.00000 0.00083 0.00083 0.91699 D34 -1.21678 0.00000 0.00000 0.00098 0.00098 -1.21580 D35 0.00105 -0.00001 0.00000 -0.00114 -0.00114 -0.00010 D36 1.78648 0.00000 0.00000 -0.00092 -0.00092 1.78556 D37 -1.79989 -0.00001 0.00000 -0.00091 -0.00091 -1.80080 D38 1.80153 0.00000 0.00000 -0.00083 -0.00083 1.80070 D39 -2.69623 0.00000 0.00000 -0.00060 -0.00060 -2.69683 D40 0.00059 0.00000 0.00000 -0.00059 -0.00059 -0.00001 D41 -1.78486 0.00000 0.00000 -0.00086 -0.00086 -1.78572 D42 0.00057 0.00000 0.00000 -0.00063 -0.00063 -0.00006 D43 2.69739 0.00000 0.00000 -0.00063 -0.00063 2.69676 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001910 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-2.882813D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147884 -1.501349 6.028453 2 1 0 1.372232 -2.495639 6.446919 3 6 0 2.127328 -0.508176 6.113455 4 1 0 3.086097 -0.757732 6.595680 5 6 0 1.841762 0.807047 5.800103 6 1 0 2.564565 1.598774 6.041505 7 6 0 -0.140652 -1.203142 5.628093 8 1 0 -0.937258 -1.952124 5.737621 9 6 0 -0.655493 0.192403 7.137570 10 1 0 -0.692400 -0.609285 7.889327 11 1 0 -1.606807 0.400448 6.625512 12 6 0 0.313701 1.175290 7.221620 13 1 0 0.133268 2.165072 6.776361 14 1 0 1.047657 1.155367 8.040225 15 1 0 1.129294 1.061780 5.000612 16 1 0 -0.338801 -0.426840 4.873255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101843 0.000000 3 C 1.397472 2.152064 0.000000 4 H 2.152064 2.445360 1.101843 0.000000 5 C 2.421220 3.398024 1.381865 2.151708 0.000000 6 H 3.408506 4.283718 2.153042 2.476333 1.098886 7 C 1.381861 2.151707 2.421216 3.398017 2.828500 8 H 2.153044 2.476339 3.408508 4.283716 3.916617 9 C 2.711292 3.437184 3.046918 3.898191 2.898774 10 H 2.765009 3.146677 3.333887 3.996573 3.576707 11 H 3.400241 4.158592 3.877056 4.833799 3.569209 12 C 3.046951 3.898253 2.711334 3.437231 2.119266 13 H 3.877042 4.833818 3.400290 4.158681 2.390871 14 H 3.333979 3.996726 2.765051 3.146728 2.402099 15 H 2.761600 3.847864 2.167777 3.111904 1.100766 16 H 2.167784 3.111910 2.761613 3.847878 2.671400 6 7 8 9 10 6 H 0.000000 7 C 3.916610 0.000000 8 H 4.996397 1.098887 0.000000 9 C 3.680761 2.119228 2.576480 0.000000 10 H 4.347158 2.402138 2.548139 1.099638 0.000000 11 H 4.379200 2.390807 2.602161 1.100220 1.858205 12 C 2.576509 2.898742 3.680744 1.382920 2.154711 13 H 2.602289 3.569092 4.379077 2.155003 3.101206 14 H 2.548038 3.576733 4.347226 2.154716 2.482854 15 H 1.852518 2.671398 3.727927 2.916825 3.802065 16 H 3.727929 1.100768 1.852504 2.368729 3.042204 11 12 13 14 15 11 H 0.000000 12 C 2.155012 0.000000 13 H 2.482844 1.100218 0.000000 14 H 3.101208 1.099637 1.858215 0.000000 15 H 3.250217 2.368745 2.315730 3.042149 0.000000 16 H 2.315740 2.916745 3.250026 3.802018 2.094639 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 1.255055 0.698797 -0.286630 2 1 0 1.843041 1.222783 -1.057195 3 6 0 1.255118 -0.698675 -0.286659 4 1 0 1.843132 -1.222577 -1.057259 5 6 0 0.383787 -1.414247 0.512270 6 1 0 0.272341 -2.498196 0.370200 7 6 0 0.383635 1.414253 0.512301 8 1 0 0.272097 2.498201 0.370285 9 6 0 -1.456007 0.691403 -0.252115 10 1 0 -1.300709 1.241324 -1.191621 11 1 0 -2.000852 1.241398 0.529636 12 6 0 -1.455985 -0.691517 -0.252051 13 1 0 -2.000767 -1.241446 0.529787 14 1 0 -1.300674 -1.241530 -1.191501 15 1 0 0.089460 -1.047342 1.507478 16 1 0 0.089309 1.047297 1.507491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764287 3.8583465 2.4541441 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 142.1996624849 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000001 -0.000176 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) = 0.111654645143 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003006 -0.000003380 0.000002391 2 1 -0.000000584 0.000000159 -0.000000810 3 6 0.000002812 0.000001954 0.000000788 4 1 0.000000075 0.000000357 -0.000001047 5 6 -0.000004586 0.000000898 0.000002584 6 1 0.000000268 -0.000000431 -0.000000375 7 6 -0.000007509 0.000004174 -0.000000151 8 1 0.000001376 -0.000001080 0.000000649 9 6 0.000000327 -0.000002332 -0.000001712 10 1 -0.000000217 0.000001269 0.000000324 11 1 0.000001208 0.000001346 0.000000934 12 6 0.000003920 -0.000003617 -0.000004355 13 1 0.000000270 -0.000000402 0.000000879 14 1 -0.000002395 0.000001005 0.000001234 15 1 0.000000970 0.000000899 -0.000000654 16 1 0.000001059 -0.000000820 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004288 RMS 0.000000913 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 20 21 23 24 25 26 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13054 0.00159 0.01088 0.01162 0.01714 Eigenvalues --- 0.01800 0.02315 0.02594 0.02979 0.03255 Eigenvalues --- 0.03505 0.03632 0.04043 0.04383 0.04782 Eigenvalues --- 0.04985 0.05246 0.05567 0.05732 0.07177 Eigenvalues --- 0.07390 0.07802 0.08110 0.09956 0.10380 Eigenvalues --- 0.10816 0.14210 0.14989 0.38618 0.38712 Eigenvalues --- 0.38801 0.38862 0.39993 0.40289 0.40421 Eigenvalues --- 0.41404 0.41877 0.42407 0.46659 0.57206 Eigenvalues --- 0.60345 0.73765 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D13 D39 1 0.61827 0.55140 0.18046 0.16601 -0.16187 D16 D10 R14 D7 D37 1 0.14425 -0.14126 -0.13748 -0.13426 0.12236 RFO step: Lambda0=1.779470182D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64084 0.00000 0.00000 0.00001 0.00001 2.64084 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 4.00483 0.00000 0.00000 0.00002 0.00002 4.00485 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00476 0.00000 0.00000 0.00004 0.00004 4.00480 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.61334 0.00000 0.00000 -0.00001 -0.00001 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 1.73380 0.00000 0.00000 -0.00001 -0.00001 1.73378 A9 2.11613 0.00000 0.00000 0.00001 0.00001 2.11614 A10 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A11 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A12 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A13 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A14 1.73379 0.00000 0.00000 0.00001 0.00001 1.73380 A15 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A16 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A17 2.00263 0.00000 0.00000 0.00001 0.00001 2.00264 A18 1.55109 0.00000 0.00000 -0.00001 -0.00001 1.55108 A19 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A20 1.57387 0.00000 0.00000 0.00001 0.00001 1.57388 A21 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A22 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A23 2.09455 0.00000 0.00000 0.00001 0.00001 2.09455 A24 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A25 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A26 1.57391 0.00000 0.00000 -0.00003 -0.00003 1.57388 A27 1.58573 0.00000 0.00000 0.00003 0.00003 1.58576 A28 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A29 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A30 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01200 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D3 2.96463 0.00000 0.00000 0.00003 0.00003 2.96466 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 0.01121 0.00000 0.00000 0.00002 0.00002 0.01123 D6 1.91938 0.00000 0.00000 0.00002 0.00002 1.91940 D7 -2.71651 0.00000 0.00000 0.00001 0.00001 -2.71650 D8 -2.95126 0.00000 0.00000 0.00001 0.00001 -2.95126 D9 -1.04309 0.00000 0.00000 0.00000 0.00000 -1.04309 D10 0.60420 0.00000 0.00000 0.00000 0.00000 0.60420 D11 2.95125 0.00000 0.00000 0.00000 0.00000 2.95125 D12 1.04308 0.00000 0.00000 0.00000 0.00000 1.04309 D13 -0.60419 0.00000 0.00000 0.00001 0.00001 -0.60418 D14 -0.01123 0.00000 0.00000 -0.00001 -0.00001 -0.01124 D15 -1.91939 0.00000 0.00000 -0.00001 -0.00001 -1.91940 D16 2.71652 0.00000 0.00000 0.00000 0.00000 2.71652 D17 -0.90467 0.00000 0.00000 -0.00009 -0.00009 -0.90475 D18 -3.03746 0.00000 0.00000 -0.00008 -0.00008 -3.03754 D19 1.23362 0.00000 0.00000 -0.00007 -0.00007 1.23354 D20 -3.05929 0.00000 0.00000 -0.00008 -0.00008 -3.05937 D21 1.09111 0.00000 0.00000 -0.00008 -0.00008 1.09103 D22 -0.92100 0.00000 0.00000 -0.00007 -0.00007 -0.92107 D23 1.21595 0.00000 0.00000 -0.00008 -0.00008 1.21587 D24 -0.91684 0.00000 0.00000 -0.00007 -0.00007 -0.91692 D25 -2.92895 0.00000 0.00000 -0.00007 -0.00007 -2.92902 D26 -1.23348 0.00000 0.00000 -0.00009 -0.00009 -1.23356 D27 3.03762 0.00000 0.00000 -0.00009 -0.00009 3.03752 D28 0.90483 0.00000 0.00000 -0.00009 -0.00009 0.90474 D29 0.92115 0.00000 0.00000 -0.00010 -0.00010 0.92105 D30 -1.09094 0.00000 0.00000 -0.00011 -0.00011 -1.09105 D31 3.05946 0.00000 0.00000 -0.00010 -0.00010 3.05936 D32 2.92908 0.00000 0.00000 -0.00009 -0.00009 2.92899 D33 0.91699 0.00000 0.00000 -0.00009 -0.00009 0.91689 D34 -1.21580 0.00000 0.00000 -0.00009 -0.00009 -1.21589 D35 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00001 D36 1.78556 0.00000 0.00000 0.00007 0.00007 1.78563 D37 -1.80080 0.00000 0.00000 0.00006 0.00006 -1.80074 D38 1.80070 0.00000 0.00000 0.00008 0.00008 1.80078 D39 -2.69683 0.00000 0.00000 0.00005 0.00005 -2.69678 D40 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 D41 -1.78572 0.00000 0.00000 0.00009 0.00009 -1.78563 D42 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D43 2.69676 0.00000 0.00000 0.00005 0.00005 2.69681 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.946941D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,12) 2.1193 -DE/DX = 0.0 ! ! R8 R(5,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1192 -DE/DX = 0.0 ! ! R11 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3929 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6454 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.184 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1841 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.6452 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.9996 -DE/DX = 0.0 ! ! A8 A(3,5,12) 99.3393 -DE/DX = 0.0 ! ! A9 A(3,5,15) 121.2456 -DE/DX = 0.0 ! ! A10 A(6,5,12) 101.6378 -DE/DX = 0.0 ! ! A11 A(6,5,15) 114.7436 -DE/DX = 0.0 ! ! A12 A(12,5,15) 88.8699 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.0 -DE/DX = 0.0 ! ! A14 A(1,7,9) 99.339 -DE/DX = 0.0 ! ! A15 A(1,7,16) 121.2464 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.638 -DE/DX = 0.0 ! ! A17 A(8,7,16) 114.742 -DE/DX = 0.0 ! ! A18 A(9,7,16) 88.8709 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.8598 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.1762 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.9415 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2782 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0086 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9915 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.9414 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.1781 -DE/DX = 0.0 ! ! A27 A(5,12,14) 90.8555 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9908 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0092 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2793 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0014 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8638 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 169.8606 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.6421 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 109.9723 -DE/DX = 0.0 ! ! D7 D(2,1,7,16) -155.6448 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -169.0949 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) -59.7647 -DE/DX = 0.0 ! ! D10 D(3,1,7,16) 34.6182 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 169.0943 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) 59.7643 -DE/DX = 0.0 ! ! D13 D(1,3,5,15) -34.6175 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -0.6432 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) -109.9732 -DE/DX = 0.0 ! ! D16 D(4,3,5,15) 155.6451 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) -51.8337 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) -174.0336 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) 70.681 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -175.2843 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 62.5159 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -52.7696 -DE/DX = 0.0 ! ! D23 D(15,5,12,9) 69.6686 -DE/DX = 0.0 ! ! D24 D(15,5,12,13) -52.5312 -DE/DX = 0.0 ! ! D25 D(15,5,12,14) -167.8167 -DE/DX = 0.0 ! ! D26 D(1,7,9,10) -70.673 -DE/DX = 0.0 ! ! D27 D(1,7,9,11) 174.0427 -DE/DX = 0.0 ! ! D28 D(1,7,9,12) 51.843 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 52.7779 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -62.5063 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 175.2939 -DE/DX = 0.0 ! ! D32 D(16,7,9,10) 167.8237 -DE/DX = 0.0 ! ! D33 D(16,7,9,11) 52.5394 -DE/DX = 0.0 ! ! D34 D(16,7,9,12) -69.6603 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -0.0054 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) 102.3052 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) -103.1783 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) 103.1726 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -154.5168 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) -0.0003 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) -102.3141 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -0.0035 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 154.5131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147884 -1.501349 6.028453 2 1 0 1.372232 -2.495639 6.446919 3 6 0 2.127328 -0.508176 6.113455 4 1 0 3.086097 -0.757732 6.595680 5 6 0 1.841762 0.807047 5.800103 6 1 0 2.564565 1.598774 6.041505 7 6 0 -0.140652 -1.203142 5.628093 8 1 0 -0.937258 -1.952124 5.737621 9 6 0 -0.655493 0.192403 7.137570 10 1 0 -0.692400 -0.609285 7.889327 11 1 0 -1.606807 0.400448 6.625512 12 6 0 0.313701 1.175290 7.221620 13 1 0 0.133268 2.165072 6.776361 14 1 0 1.047657 1.155367 8.040225 15 1 0 1.129294 1.061780 5.000612 16 1 0 -0.338801 -0.426840 4.873255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101843 0.000000 3 C 1.397472 2.152064 0.000000 4 H 2.152064 2.445360 1.101843 0.000000 5 C 2.421220 3.398024 1.381865 2.151708 0.000000 6 H 3.408506 4.283718 2.153042 2.476333 1.098886 7 C 1.381861 2.151707 2.421216 3.398017 2.828500 8 H 2.153044 2.476339 3.408508 4.283716 3.916617 9 C 2.711292 3.437184 3.046918 3.898191 2.898774 10 H 2.765009 3.146677 3.333887 3.996573 3.576707 11 H 3.400241 4.158592 3.877056 4.833799 3.569209 12 C 3.046951 3.898253 2.711334 3.437231 2.119266 13 H 3.877042 4.833818 3.400290 4.158681 2.390871 14 H 3.333979 3.996726 2.765051 3.146728 2.402099 15 H 2.761600 3.847864 2.167777 3.111904 1.100766 16 H 2.167784 3.111910 2.761613 3.847878 2.671400 6 7 8 9 10 6 H 0.000000 7 C 3.916610 0.000000 8 H 4.996397 1.098887 0.000000 9 C 3.680761 2.119228 2.576480 0.000000 10 H 4.347158 2.402138 2.548139 1.099638 0.000000 11 H 4.379200 2.390807 2.602161 1.100220 1.858205 12 C 2.576509 2.898742 3.680744 1.382920 2.154711 13 H 2.602289 3.569092 4.379077 2.155003 3.101206 14 H 2.548038 3.576733 4.347226 2.154716 2.482854 15 H 1.852518 2.671398 3.727927 2.916825 3.802065 16 H 3.727929 1.100768 1.852504 2.368729 3.042204 11 12 13 14 15 11 H 0.000000 12 C 2.155012 0.000000 13 H 2.482844 1.100218 0.000000 14 H 3.101208 1.099637 1.858215 0.000000 15 H 3.250217 2.368745 2.315730 3.042149 0.000000 16 H 2.315740 2.916745 3.250026 3.802018 2.094639 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 1.255055 0.698797 -0.286630 2 1 0 1.843041 1.222783 -1.057195 3 6 0 1.255118 -0.698675 -0.286659 4 1 0 1.843132 -1.222577 -1.057259 5 6 0 0.383787 -1.414247 0.512270 6 1 0 0.272341 -2.498196 0.370200 7 6 0 0.383635 1.414253 0.512301 8 1 0 0.272097 2.498201 0.370285 9 6 0 -1.456007 0.691403 -0.252115 10 1 0 -1.300709 1.241324 -1.191621 11 1 0 -2.000852 1.241398 0.529636 12 6 0 -1.455985 -0.691517 -0.252051 13 1 0 -2.000767 -1.241446 0.529787 14 1 0 -1.300674 -1.241530 -1.191501 15 1 0 0.089460 -1.047342 1.507478 16 1 0 0.089309 1.047297 1.507491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764287 3.8583465 2.4541441 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165123 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897616 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212134 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891998 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895379 0.000000 0.000000 0.000000 14 H 0.000000 0.891994 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165122 2 H 0.121461 3 C -0.165123 4 H 0.121460 5 C -0.169141 6 H 0.102385 7 C -0.169136 8 H 0.102384 9 C -0.212134 10 H 0.108002 11 H 0.104622 12 C -0.212141 13 H 0.104621 14 H 0.108006 15 H 0.109928 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043663 5 C 0.043173 7 C 0.043175 9 C 0.000491 12 C 0.000486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421996624849D+02 E-N=-2.403670022353D+02 KE=-2.140087387001D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RAM1|ZDO|C6H10|LNW13|30-Oct-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,1.1478842961,-1.5013492418,6.02845 31293|H,1.3722315286,-2.4956392549,6.4469192678|C,2.1273277182,-0.5081 762569,6.1134553437|H,3.0860968774,-0.7577324251,6.5956803806|C,1.8417 624729,0.8070470067,5.8001025441|H,2.5645648425,1.5987735948,6.0415054 873|C,-0.140651732,-1.2031420209,5.6280931724|H,-0.9372581314,-1.95212 41806,5.7376210837|C,-0.6554926698,0.1924034097,7.1375700191|H,-0.6923 998246,-0.6092848479,7.8893266566|H,-1.6068068004,0.4004479521,6.62551 24743|C,0.3137009853,1.1752903767,7.2216201106|H,0.1332681673,2.165072 0976,6.776361114|H,1.0476565967,1.1553671508,8.0402250111|H,1.12929389 6,1.0617803919,5.0006120474|H,-0.3388010828,-0.4268396221,4.8732548878 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116546|RMSD=4.108e-009|RMSF =2.153e-006|Dipole=-0.1556061,0.1495631,0.0452479|PG=C01 [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:43:26 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1478842961,-1.5013492418,6.0284531293 H,0,1.3722315286,-2.4956392549,6.4469192678 C,0,2.1273277182,-0.5081762569,6.1134553437 H,0,3.0860968774,-0.7577324251,6.5956803806 C,0,1.8417624729,0.8070470067,5.8001025441 H,0,2.5645648425,1.5987735948,6.0415054873 C,0,-0.140651732,-1.2031420209,5.6280931724 H,0,-0.9372581314,-1.9521241806,5.7376210837 C,0,-0.6554926698,0.1924034097,7.1375700191 H,0,-0.6923998246,-0.6092848479,7.8893266566 H,0,-1.6068068004,0.4004479521,6.6255124743 C,0,0.3137009853,1.1752903767,7.2216201106 H,0,0.1332681673,2.1650720976,6.776361114 H,0,1.0476565967,1.1553671508,8.0402250111 H,0,1.129293896,1.0617803919,5.0006120474 H,0,-0.3388010828,-0.4268396221,4.8732548878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.1193 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.1192 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3929 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6454 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.184 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.393 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1841 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.6452 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.9996 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 99.3393 calculate D2E/DX2 analytically ! ! A9 A(3,5,15) 121.2456 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 101.6378 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 114.7436 calculate D2E/DX2 analytically ! ! A12 A(12,5,15) 88.8699 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.0 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 99.339 calculate D2E/DX2 analytically ! ! A15 A(1,7,16) 121.2464 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 101.638 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 114.742 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 88.8709 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 90.8598 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 90.1762 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.9415 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.2782 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 120.0086 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 119.9915 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 109.9414 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 90.1781 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 90.8555 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9908 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0092 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.2793 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0014 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.8638 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 169.8606 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0018 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.6421 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 109.9723 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,16) -155.6448 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -169.0949 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) -59.7647 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,16) 34.6182 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 169.0943 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) 59.7643 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,15) -34.6175 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -0.6432 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) -109.9732 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,15) 155.6451 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) -51.8337 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) -174.0336 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) 70.681 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) -175.2843 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 62.5159 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -52.7696 calculate D2E/DX2 analytically ! ! D23 D(15,5,12,9) 69.6686 calculate D2E/DX2 analytically ! ! D24 D(15,5,12,13) -52.5312 calculate D2E/DX2 analytically ! ! D25 D(15,5,12,14) -167.8167 calculate D2E/DX2 analytically ! ! D26 D(1,7,9,10) -70.673 calculate D2E/DX2 analytically ! ! D27 D(1,7,9,11) 174.0427 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,12) 51.843 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) 52.7779 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -62.5063 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 175.2939 calculate D2E/DX2 analytically ! ! D32 D(16,7,9,10) 167.8237 calculate D2E/DX2 analytically ! ! D33 D(16,7,9,11) 52.5394 calculate D2E/DX2 analytically ! ! D34 D(16,7,9,12) -69.6603 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) -0.0054 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) 102.3052 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) -103.1783 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) 103.1726 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -154.5168 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) -0.0003 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) -102.3141 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -0.0035 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 154.5131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147884 -1.501349 6.028453 2 1 0 1.372232 -2.495639 6.446919 3 6 0 2.127328 -0.508176 6.113455 4 1 0 3.086097 -0.757732 6.595680 5 6 0 1.841762 0.807047 5.800103 6 1 0 2.564565 1.598774 6.041505 7 6 0 -0.140652 -1.203142 5.628093 8 1 0 -0.937258 -1.952124 5.737621 9 6 0 -0.655493 0.192403 7.137570 10 1 0 -0.692400 -0.609285 7.889327 11 1 0 -1.606807 0.400448 6.625512 12 6 0 0.313701 1.175290 7.221620 13 1 0 0.133268 2.165072 6.776361 14 1 0 1.047657 1.155367 8.040225 15 1 0 1.129294 1.061780 5.000612 16 1 0 -0.338801 -0.426840 4.873255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101843 0.000000 3 C 1.397472 2.152064 0.000000 4 H 2.152064 2.445360 1.101843 0.000000 5 C 2.421220 3.398024 1.381865 2.151708 0.000000 6 H 3.408506 4.283718 2.153042 2.476333 1.098886 7 C 1.381861 2.151707 2.421216 3.398017 2.828500 8 H 2.153044 2.476339 3.408508 4.283716 3.916617 9 C 2.711292 3.437184 3.046918 3.898191 2.898774 10 H 2.765009 3.146677 3.333887 3.996573 3.576707 11 H 3.400241 4.158592 3.877056 4.833799 3.569209 12 C 3.046951 3.898253 2.711334 3.437231 2.119266 13 H 3.877042 4.833818 3.400290 4.158681 2.390871 14 H 3.333979 3.996726 2.765051 3.146728 2.402099 15 H 2.761600 3.847864 2.167777 3.111904 1.100766 16 H 2.167784 3.111910 2.761613 3.847878 2.671400 6 7 8 9 10 6 H 0.000000 7 C 3.916610 0.000000 8 H 4.996397 1.098887 0.000000 9 C 3.680761 2.119228 2.576480 0.000000 10 H 4.347158 2.402138 2.548139 1.099638 0.000000 11 H 4.379200 2.390807 2.602161 1.100220 1.858205 12 C 2.576509 2.898742 3.680744 1.382920 2.154711 13 H 2.602289 3.569092 4.379077 2.155003 3.101206 14 H 2.548038 3.576733 4.347226 2.154716 2.482854 15 H 1.852518 2.671398 3.727927 2.916825 3.802065 16 H 3.727929 1.100768 1.852504 2.368729 3.042204 11 12 13 14 15 11 H 0.000000 12 C 2.155012 0.000000 13 H 2.482844 1.100218 0.000000 14 H 3.101208 1.099637 1.858215 0.000000 15 H 3.250217 2.368745 2.315730 3.042149 0.000000 16 H 2.315740 2.916745 3.250026 3.802018 2.094639 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 1.255055 0.698797 -0.286630 2 1 0 1.843041 1.222783 -1.057195 3 6 0 1.255118 -0.698675 -0.286659 4 1 0 1.843132 -1.222577 -1.057259 5 6 0 0.383787 -1.414247 0.512270 6 1 0 0.272341 -2.498196 0.370200 7 6 0 0.383635 1.414253 0.512301 8 1 0 0.272097 2.498201 0.370285 9 6 0 -1.456007 0.691403 -0.252115 10 1 0 -1.300709 1.241324 -1.191621 11 1 0 -2.000852 1.241398 0.529636 12 6 0 -1.455985 -0.691517 -0.252051 13 1 0 -2.000767 -1.241446 0.529787 14 1 0 -1.300674 -1.241530 -1.191501 15 1 0 0.089460 -1.047342 1.507478 16 1 0 0.089309 1.047297 1.507491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764287 3.8583465 2.4541441 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 142.1996624849 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\TS-dielsalder-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654645143 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165123 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897616 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212134 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891998 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895379 0.000000 0.000000 0.000000 14 H 0.000000 0.891994 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165122 2 H 0.121461 3 C -0.165123 4 H 0.121460 5 C -0.169141 6 H 0.102385 7 C -0.169136 8 H 0.102384 9 C -0.212134 10 H 0.108002 11 H 0.104622 12 C -0.212141 13 H 0.104621 14 H 0.108006 15 H 0.109928 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043663 5 C 0.043173 7 C 0.043175 9 C 0.000491 12 C 0.000486 APT charges: 1 1 C -0.168941 2 H 0.101529 3 C -0.168935 4 H 0.101527 5 C -0.032821 6 H 0.067331 7 C -0.032813 8 H 0.067331 9 C -0.129067 10 H 0.052427 11 H 0.064625 12 C -0.129079 13 H 0.064622 14 H 0.052434 15 H 0.044897 16 H 0.044895 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067412 3 C -0.067408 5 C 0.079407 7 C 0.079412 9 C -0.012015 12 C -0.012023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421996624849D+02 E-N=-2.403670022350D+02 KE=-2.140087386992D+01 Exact polarizability: 66.764 0.000 74.362 -8.392 0.000 41.026 Approx polarizability: 55.349 0.000 63.270 -7.300 0.000 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2703 -1.4841 -0.0685 -0.0032 0.0216 2.1250 Low frequencies --- 2.2190 147.2600 246.6262 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3286765 1.4054205 1.2374004 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2703 147.2600 246.6262 Red. masses -- 6.2256 1.9527 4.8564 Frc consts -- 3.3542 0.0249 0.1740 IR Inten -- 5.6231 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 2 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 3 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 4 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 5 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 6 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 7 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 8 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 9 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 10 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.20 0.27 0.02 11 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 12 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 13 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 15 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 16 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3956 389.6398 422.1104 Red. masses -- 2.8226 2.8256 2.0647 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4649 0.0432 2.4976 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 2 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.00 0.35 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 4 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 5 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 6 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 7 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 8 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 10 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 11 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 15 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 506.0003 629.6358 685.4625 Red. masses -- 3.5556 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8478 0.5526 1.2973 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 2 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 3 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 4 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 5 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 6 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 7 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 8 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 11 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 15 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 16 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.4957 816.7659 876.3452 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2713 0.3664 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.07 0.02 0.02 -0.01 0.00 0.00 2 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 3 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 5 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 6 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 7 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 8 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 9 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 10 1 -0.01 0.01 0.02 -0.04 -0.02 -0.03 -0.09 -0.42 -0.26 11 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 12 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 13 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 14 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 -0.09 0.42 -0.26 15 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 16 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 13 14 15 A A A Frequencies -- 916.1918 923.2284 938.4681 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2642 29.2373 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 3 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 4 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 5 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 6 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 7 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 8 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 11 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 12 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 14 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3576 992.5163 1046.3905 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6409 2.4790 1.3735 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 3 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 4 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 5 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 6 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 7 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 8 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 11 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5085 1100.6268 1101.1148 Red. masses -- 1.5752 1.2070 1.3599 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1024 35.2429 0.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 2 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 3 6 -0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 4 1 -0.01 0.21 -0.02 0.01 -0.04 0.01 0.00 -0.14 0.04 5 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 6 1 -0.21 -0.11 0.36 -0.27 0.04 -0.12 0.38 0.00 -0.02 7 6 0.04 -0.09 0.05 0.06 0.02 0.04 0.05 0.06 0.02 8 1 0.21 -0.11 -0.36 -0.26 -0.04 -0.12 -0.39 0.00 0.01 9 6 0.04 0.01 0.01 0.04 0.00 0.02 0.08 0.01 0.02 10 1 -0.20 -0.01 -0.04 -0.35 -0.11 -0.11 -0.31 -0.04 -0.08 11 1 -0.12 -0.04 -0.06 -0.31 -0.09 -0.15 -0.28 -0.10 -0.13 12 6 -0.04 0.01 -0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 13 1 0.12 -0.04 0.06 -0.31 0.09 -0.16 0.27 -0.10 0.13 14 1 0.20 -0.01 0.04 -0.36 0.11 -0.11 0.30 -0.04 0.07 15 1 0.37 0.22 -0.02 -0.34 0.05 -0.11 0.24 -0.18 0.14 16 1 -0.37 0.22 0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 22 23 24 A A A Frequencies -- 1170.6417 1208.3220 1268.0145 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 3 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 4 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 6 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 7 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 8 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 9 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 11 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 14 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 15 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6908 1370.8651 1393.0730 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0218 0.4080 0.7290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 2 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 3 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 4 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 5 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 6 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 7 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 8 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.03 0.40 9 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 10 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 11 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 13 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 14 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 28 29 30 A A A Frequencies -- 1395.6035 1484.0980 1540.5997 Red. masses -- 1.1157 1.8383 3.7960 Frc consts -- 1.2803 2.3855 5.3084 IR Inten -- 0.2954 0.9726 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 2 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 3 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 4 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 5 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 6 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 7 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 8 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 10 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 11 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 14 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 15 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 16 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7160 1720.4378 3144.6520 Red. masses -- 6.6523 8.8676 1.0978 Frc consts -- 11.1905 15.4645 6.3963 IR Inten -- 3.8894 0.0623 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 3 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 5 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 6 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 7 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 8 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 9 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 10 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 11 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 12 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 13 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 14 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 16 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 34 35 36 A A A Frequencies -- 3149.1825 3150.6524 3174.1909 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7800 7.6460 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 3 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 4 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 5 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 7 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 8 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 10 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 11 1 -0.02 0.03 0.03 0.08 -0.09 -0.11 0.28 -0.30 -0.40 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 -0.02 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 14 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 16 1 0.16 0.18 -0.53 0.14 0.16 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5908 3183.4568 3187.2128 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3772 42.2183 18.2753 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 -0.04 -0.04 0.06 3 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 5 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 7 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 8 1 0.03 -0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 10 1 0.00 -0.01 0.02 0.01 0.02 -0.04 -0.09 -0.28 0.49 11 1 0.00 0.00 0.00 -0.05 0.05 0.07 0.19 -0.18 -0.29 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 13 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.29 14 1 0.00 -0.01 -0.03 0.01 -0.02 -0.04 -0.09 0.28 0.49 15 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 -0.02 0.03 0.06 16 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 -0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.8937 3197.8593 3198.5487 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3320 IR Inten -- 2.1301 4.4128 40.7654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 5 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 6 1 0.05 0.46 0.07 0.06 0.61 0.09 -0.04 -0.37 -0.05 7 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 8 1 -0.05 0.46 -0.07 0.06 -0.61 0.09 0.04 -0.37 0.05 9 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 10 1 -0.05 -0.17 0.29 -0.01 -0.03 0.05 -0.06 -0.19 0.34 11 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 12 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 13 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 -0.18 -0.18 0.27 14 1 0.05 -0.17 -0.29 -0.01 0.03 0.05 0.06 -0.19 -0.34 15 1 0.07 -0.11 -0.25 0.08 -0.12 -0.29 -0.06 0.09 0.21 16 1 -0.07 -0.11 0.25 0.08 0.13 -0.29 0.06 0.09 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37761 467.74991 735.38519 X 0.99964 -0.00002 -0.02693 Y 0.00002 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37643 3.85835 2.45414 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.9 (Joules/Mol) 88.86853 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.87 354.84 391.92 560.60 607.32 (Kelvin) 728.02 905.90 986.23 1049.58 1175.14 1260.86 1318.19 1328.32 1350.24 1416.27 1428.01 1505.52 1566.12 1583.55 1584.26 1684.29 1738.50 1824.39 1947.66 1972.37 2004.32 2007.96 2135.28 2216.58 2431.12 2475.32 4524.45 4530.97 4533.08 4566.95 4567.52 4580.28 4585.68 4598.17 4601.00 4601.99 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207816D-51 -51.682321 -119.002943 Total V=0 0.287532D+14 13.458686 30.989771 Vib (Bot) 0.527379D-64 -64.277877 -148.005282 Vib (Bot) 1 0.137802D+01 0.139257 0.320651 Vib (Bot) 2 0.792624D+00 -0.100933 -0.232406 Vib (Bot) 3 0.708619D+00 -0.149587 -0.344437 Vib (Bot) 4 0.460881D+00 -0.336412 -0.774616 Vib (Bot) 5 0.415308D+00 -0.381630 -0.878735 Vib (Bot) 6 0.323075D+00 -0.490697 -1.129872 Vib (V=0) 0.729677D+01 0.863131 1.987432 Vib (V=0) 1 0.196593D+01 0.293568 0.675966 Vib (V=0) 2 0.143715D+01 0.157503 0.362663 Vib (V=0) 3 0.136726D+01 0.135851 0.312809 Vib (V=0) 4 0.118001D+01 0.071885 0.165521 Vib (V=0) 5 0.114999D+01 0.060692 0.139749 Vib (V=0) 6 0.109530D+01 0.039531 0.091025 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129758 11.811705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003007 -0.000003381 0.000002391 2 1 -0.000000584 0.000000159 -0.000000810 3 6 0.000002811 0.000001953 0.000000788 4 1 0.000000075 0.000000357 -0.000001048 5 6 -0.000004587 0.000000899 0.000002585 6 1 0.000000268 -0.000000431 -0.000000376 7 6 -0.000007509 0.000004175 -0.000000150 8 1 0.000001375 -0.000001080 0.000000650 9 6 0.000000327 -0.000002333 -0.000001714 10 1 -0.000000216 0.000001269 0.000000324 11 1 0.000001207 0.000001347 0.000000935 12 6 0.000003921 -0.000003618 -0.000004354 13 1 0.000000270 -0.000000402 0.000000879 14 1 -0.000002395 0.000001006 0.000001234 15 1 0.000000970 0.000000899 -0.000000654 16 1 0.000001059 -0.000000820 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004289 RMS 0.000000913 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09594 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06759 0.08097 0.10014 0.11567 Eigenvalues --- 0.11661 0.13407 0.15901 0.34581 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60909 Eigenvalues --- 0.61215 0.72710 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 R14 1 0.57801 0.57798 0.17505 -0.17503 -0.15642 D13 D10 D16 D7 R2 1 0.15250 -0.15250 0.14058 -0.14058 0.13472 Angle between quadratic step and forces= 81.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64084 0.00000 0.00000 0.00001 0.00001 2.64085 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00476 0.00000 0.00000 0.00007 0.00007 4.00483 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.61334 0.00000 0.00000 -0.00001 -0.00001 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A8 1.73380 0.00000 0.00000 -0.00001 -0.00001 1.73379 A9 2.11613 0.00000 0.00000 0.00001 0.00001 2.11615 A10 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A11 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A12 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A13 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A14 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A15 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A16 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A17 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A18 1.55109 0.00000 0.00000 -0.00002 -0.00002 1.55107 A19 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A20 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A21 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A22 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A23 2.09455 0.00000 0.00000 0.00001 0.00001 2.09455 A24 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A25 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A26 1.57391 0.00000 0.00000 -0.00003 -0.00003 1.57387 A27 1.58573 0.00000 0.00000 0.00005 0.00005 1.58578 A28 2.09423 0.00000 0.00000 0.00000 0.00000 2.09424 A29 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A30 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.96468 0.00000 0.00000 0.00002 0.00002 -2.96467 D3 2.96463 0.00000 0.00000 0.00004 0.00004 2.96467 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.01121 0.00000 0.00000 0.00002 0.00002 0.01123 D6 1.91938 0.00000 0.00000 0.00002 0.00002 1.91940 D7 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D8 -2.95126 0.00000 0.00000 0.00001 0.00001 -2.95126 D9 -1.04309 0.00000 0.00000 0.00001 0.00001 -1.04308 D10 0.60420 0.00000 0.00000 -0.00001 -0.00001 0.60419 D11 2.95125 0.00000 0.00000 0.00000 0.00000 2.95126 D12 1.04308 0.00000 0.00000 0.00000 0.00000 1.04308 D13 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D14 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D15 -1.91939 0.00000 0.00000 -0.00001 -0.00001 -1.91940 D16 2.71652 0.00000 0.00000 -0.00001 -0.00001 2.71651 D17 -0.90467 0.00000 0.00000 -0.00008 -0.00008 -0.90475 D18 -3.03746 0.00000 0.00000 -0.00007 -0.00007 -3.03753 D19 1.23362 0.00000 0.00000 -0.00006 -0.00006 1.23356 D20 -3.05929 0.00000 0.00000 -0.00007 -0.00007 -3.05936 D21 1.09111 0.00000 0.00000 -0.00006 -0.00006 1.09105 D22 -0.92100 0.00000 0.00000 -0.00005 -0.00005 -0.92105 D23 1.21595 0.00000 0.00000 -0.00006 -0.00006 1.21588 D24 -0.91684 0.00000 0.00000 -0.00005 -0.00005 -0.91690 D25 -2.92895 0.00000 0.00000 -0.00004 -0.00004 -2.92900 D26 -1.23348 0.00000 0.00000 -0.00008 -0.00008 -1.23356 D27 3.03762 0.00000 0.00000 -0.00009 -0.00009 3.03753 D28 0.90483 0.00000 0.00000 -0.00009 -0.00009 0.90475 D29 0.92115 0.00000 0.00000 -0.00010 -0.00010 0.92105 D30 -1.09094 0.00000 0.00000 -0.00011 -0.00011 -1.09105 D31 3.05946 0.00000 0.00000 -0.00010 -0.00010 3.05936 D32 2.92908 0.00000 0.00000 -0.00008 -0.00008 2.92900 D33 0.91699 0.00000 0.00000 -0.00009 -0.00009 0.91690 D34 -1.21580 0.00000 0.00000 -0.00008 -0.00008 -1.21588 D35 -0.00010 0.00000 0.00000 0.00009 0.00009 0.00000 D36 1.78556 0.00000 0.00000 0.00006 0.00006 1.78562 D37 -1.80080 0.00000 0.00000 0.00003 0.00003 -1.80077 D38 1.80070 0.00000 0.00000 0.00007 0.00007 1.80077 D39 -2.69683 0.00000 0.00000 0.00003 0.00003 -2.69679 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -1.78572 0.00000 0.00000 0.00010 0.00010 -1.78562 D42 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D43 2.69676 0.00000 0.00000 0.00003 0.00003 2.69679 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.539248D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,12) 2.1193 -DE/DX = 0.0 ! ! R8 R(5,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1192 -DE/DX = 0.0 ! ! R11 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3929 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6454 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.184 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1841 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.6452 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.9996 -DE/DX = 0.0 ! ! A8 A(3,5,12) 99.3393 -DE/DX = 0.0 ! ! A9 A(3,5,15) 121.2456 -DE/DX = 0.0 ! ! A10 A(6,5,12) 101.6378 -DE/DX = 0.0 ! ! A11 A(6,5,15) 114.7436 -DE/DX = 0.0 ! ! A12 A(12,5,15) 88.8699 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.0 -DE/DX = 0.0 ! ! A14 A(1,7,9) 99.339 -DE/DX = 0.0 ! ! A15 A(1,7,16) 121.2464 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.638 -DE/DX = 0.0 ! ! A17 A(8,7,16) 114.742 -DE/DX = 0.0 ! ! A18 A(9,7,16) 88.8709 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.8598 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.1762 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.9415 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2782 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0086 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9915 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.9414 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.1781 -DE/DX = 0.0 ! ! A27 A(5,12,14) 90.8555 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9908 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0092 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2793 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0014 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8638 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 169.8606 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.6421 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 109.9723 -DE/DX = 0.0 ! ! D7 D(2,1,7,16) -155.6448 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -169.0949 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) -59.7647 -DE/DX = 0.0 ! ! D10 D(3,1,7,16) 34.6182 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 169.0943 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) 59.7643 -DE/DX = 0.0 ! ! D13 D(1,3,5,15) -34.6175 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -0.6432 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) -109.9732 -DE/DX = 0.0 ! ! D16 D(4,3,5,15) 155.6451 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) -51.8337 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) -174.0336 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) 70.681 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -175.2843 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 62.5159 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -52.7696 -DE/DX = 0.0 ! ! D23 D(15,5,12,9) 69.6686 -DE/DX = 0.0 ! ! D24 D(15,5,12,13) -52.5312 -DE/DX = 0.0 ! ! D25 D(15,5,12,14) -167.8167 -DE/DX = 0.0 ! ! D26 D(1,7,9,10) -70.673 -DE/DX = 0.0 ! ! D27 D(1,7,9,11) 174.0427 -DE/DX = 0.0 ! ! D28 D(1,7,9,12) 51.843 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 52.7779 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -62.5063 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 175.2939 -DE/DX = 0.0 ! ! D32 D(16,7,9,10) 167.8237 -DE/DX = 0.0 ! ! D33 D(16,7,9,11) 52.5394 -DE/DX = 0.0 ! ! D34 D(16,7,9,12) -69.6603 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -0.0054 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) 102.3052 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) -103.1783 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) 103.1726 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -154.5168 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) -0.0003 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) -102.3141 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -0.0035 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 154.5131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RAM1|ZDO|C6H10|LNW13|30-Oct-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,1.1478842961,-1.5013492418,6.0284531293|H,1.3722 315286,-2.4956392549,6.4469192678|C,2.1273277182,-0.5081762569,6.11345 53437|H,3.0860968774,-0.7577324251,6.5956803806|C,1.8417624729,0.80704 70067,5.8001025441|H,2.5645648425,1.5987735948,6.0415054873|C,-0.14065 1732,-1.2031420209,5.6280931724|H,-0.9372581314,-1.9521241806,5.737621 0837|C,-0.6554926698,0.1924034097,7.1375700191|H,-0.6923998246,-0.6092 848479,7.8893266566|H,-1.6068068004,0.4004479521,6.6255124743|C,0.3137 009853,1.1752903767,7.2216201106|H,0.1332681673,2.1650720976,6.7763611 14|H,1.0476565967,1.1553671508,8.0402250111|H,1.129293896,1.0617803919 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:43:30 2015.