Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9416. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+die ne.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 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=3900000,71=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=3900000,71=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 -0.37152 -0.72755 0. C -1.30532 -0.18873 0.81929 C -0.09826 -2.14674 -0.00818 C -0.75666 -3.00335 0.80469 H -1.62115 -0.65797 1.74543 H -1.60744 0.8475 0.74029 H -0.66448 -4.07626 0.7068 H -1.24362 -2.69798 1.72368 H 0.55316 -2.5141 -0.802 H 0.09229 -0.13542 -0.78919 C -2.85343 -2.57144 0.04125 H -2.52055 -3.09851 -0.84331 C -3.07741 -1.23828 0.0459 H -2.95677 -0.63295 -0.84453 H -3.17788 -3.21814 0.84519 H -3.61963 -0.74664 0.84419 Add virtual bond connecting atoms C11 and C4 Dist= 4.30D+00. Add virtual bond connecting atoms C11 and H8 Dist= 4.41D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and H5 Dist= 4.37D+00. Add virtual bond connecting atoms H15 and H8 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4453 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0852 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0823 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.352 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0906 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0813 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.2729 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.3121 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.332 calculate D2E/DX2 analytically ! ! R14 R(8,15) 2.1872 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0822 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.3519 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6379 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.0137 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 116.6668 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.0255 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.9612 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 98.7977 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 113.2692 calculate D2E/DX2 analytically ! ! A8 A(6,2,13) 101.9025 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 121.7797 calculate D2E/DX2 analytically ! ! A10 A(1,3,9) 116.6031 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 121.0009 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 122.1885 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 123.3674 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 97.2904 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 113.2403 calculate D2E/DX2 analytically ! ! A16 A(7,4,11) 103.6971 calculate D2E/DX2 analytically ! ! A17 A(4,8,15) 89.4137 calculate D2E/DX2 analytically ! ! A18 A(4,11,12) 84.1586 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 109.8217 calculate D2E/DX2 analytically ! ! A20 A(4,11,15) 85.0344 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 110.5453 calculate D2E/DX2 analytically ! ! A22 A(8,11,13) 99.5209 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 122.2828 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 114.1185 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 122.5074 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 109.7686 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 86.1399 calculate D2E/DX2 analytically ! ! A28 A(2,13,16) 85.848 calculate D2E/DX2 analytically ! ! A29 A(5,13,11) 98.3773 calculate D2E/DX2 analytically ! ! A30 A(5,13,14) 113.1877 calculate D2E/DX2 analytically ! ! A31 A(5,13,16) 70.0987 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 121.986 calculate D2E/DX2 analytically ! ! A33 A(11,13,16) 122.2181 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 114.0731 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 24.2928 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -171.7718 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -61.739 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -165.4846 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,6) -1.5492 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,13) 108.4836 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) -0.29 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) 170.7916 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,4) -170.9166 calculate D2E/DX2 analytically ! ! D10 D(10,1,3,9) 0.165 calculate D2E/DX2 analytically ! ! D11 D(1,2,13,11) 52.9382 calculate D2E/DX2 analytically ! ! D12 D(1,2,13,14) -69.7397 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,16) 175.7534 calculate D2E/DX2 analytically ! ! D14 D(6,2,13,11) 178.3914 calculate D2E/DX2 analytically ! ! D15 D(6,2,13,14) 55.7135 calculate D2E/DX2 analytically ! ! D16 D(6,2,13,16) -58.7933 calculate D2E/DX2 analytically ! ! D17 D(1,3,4,7) 170.9181 calculate D2E/DX2 analytically ! ! D18 D(1,3,4,8) -22.4732 calculate D2E/DX2 analytically ! ! D19 D(1,3,4,11) 59.6582 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,7) 0.2246 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,8) 166.8333 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,11) -111.0354 calculate D2E/DX2 analytically ! ! D23 D(3,4,8,15) 114.4366 calculate D2E/DX2 analytically ! ! D24 D(7,4,8,15) -77.8799 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 71.0938 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -51.1704 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -173.9963 calculate D2E/DX2 analytically ! ! D28 D(7,4,11,12) -54.6349 calculate D2E/DX2 analytically ! ! D29 D(7,4,11,13) -176.899 calculate D2E/DX2 analytically ! ! D30 D(7,4,11,15) 60.2751 calculate D2E/DX2 analytically ! ! D31 D(4,8,11,15) 123.495 calculate D2E/DX2 analytically ! ! D32 D(4,11,13,2) -0.864 calculate D2E/DX2 analytically ! ! D33 D(4,11,13,5) -26.9482 calculate D2E/DX2 analytically ! ! D34 D(4,11,13,14) 97.1906 calculate D2E/DX2 analytically ! ! D35 D(4,11,13,16) -98.6543 calculate D2E/DX2 analytically ! ! D36 D(8,11,13,2) 25.2054 calculate D2E/DX2 analytically ! ! D37 D(8,11,13,5) -0.8789 calculate D2E/DX2 analytically ! ! D38 D(8,11,13,14) 123.26 calculate D2E/DX2 analytically ! ! D39 D(8,11,13,16) -72.5849 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,2) -96.5888 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,5) -122.673 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,14) 1.4658 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,16) 165.6209 calculate D2E/DX2 analytically ! ! D44 D(15,11,13,2) 96.0624 calculate D2E/DX2 analytically ! ! D45 D(15,11,13,5) 69.9782 calculate D2E/DX2 analytically ! ! D46 D(15,11,13,14) -165.883 calculate D2E/DX2 analytically ! ! D47 D(15,11,13,16) -1.7278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371517 -0.727554 0.000000 2 6 0 -1.305316 -0.188732 0.819294 3 6 0 -0.098259 -2.146740 -0.008181 4 6 0 -0.756655 -3.003349 0.804690 5 1 0 -1.621152 -0.657967 1.745433 6 1 0 -1.607444 0.847498 0.740292 7 1 0 -0.664478 -4.076255 0.706796 8 1 0 -1.243619 -2.697979 1.723684 9 1 0 0.553156 -2.514102 -0.802002 10 1 0 0.092291 -0.135417 -0.789188 11 6 0 -2.853434 -2.571437 0.041254 12 1 0 -2.520551 -3.098514 -0.843310 13 6 0 -3.077410 -1.238276 0.045900 14 1 0 -2.956765 -0.632947 -0.844527 15 1 0 -3.177879 -3.218141 0.845186 16 1 0 -3.619632 -0.746643 0.844187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354087 0.000000 3 C 1.445277 2.444483 0.000000 4 C 2.444402 2.867632 1.352044 0.000000 5 H 2.147782 1.085204 2.758770 2.670799 0.000000 6 H 2.134558 1.082264 3.435595 3.944238 1.810227 7 H 3.434994 3.941594 2.134203 1.081299 3.698471 8 H 2.759388 2.667967 2.148271 1.083944 2.074766 9 H 2.165636 3.389670 1.090618 2.129889 3.829135 10 H 1.090212 2.131516 2.166034 3.389128 3.103748 11 C 3.092171 2.946065 2.788154 2.272854 2.843257 12 H 3.309225 3.564811 2.733279 2.415841 3.669711 13 C 2.754052 2.200000 3.115056 3.012831 2.312111 14 H 2.721339 2.385982 3.340973 3.630318 2.914169 15 H 3.846171 3.561528 3.370489 2.431070 3.128631 16 H 3.356079 2.380744 3.884182 3.645671 2.194090 6 7 8 9 10 6 H 0.000000 7 H 5.013347 0.000000 8 H 3.697274 1.808068 0.000000 9 H 4.283365 2.489865 3.105044 0.000000 10 H 2.488881 4.282624 3.829609 2.422953 0.000000 11 C 3.705437 2.738421 2.331971 3.509875 3.911665 12 H 4.348859 2.608412 2.894899 3.129044 3.950926 13 C 2.644510 3.783272 2.882444 3.940518 3.458421 14 H 2.554219 4.417867 3.714153 3.982474 3.089877 15 H 4.359666 2.659454 2.187165 4.138783 4.782089 16 H 2.569237 4.454001 3.197916 4.821412 4.101205 11 12 13 14 15 11 C 0.000000 12 H 1.082162 0.000000 13 C 1.351852 2.135713 0.000000 14 H 2.133783 2.503858 1.083438 0.000000 15 H 1.081572 1.815877 2.137479 3.096328 0.000000 16 H 2.135798 3.096276 1.083037 1.817711 2.510667 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 1.096780 0.928684 -0.294441 2 6 0 0.162981 1.467507 0.524853 3 6 0 1.370037 -0.490502 -0.302622 4 6 0 0.711640 -1.347111 0.510249 5 1 0 -0.152855 0.998272 1.450992 6 1 0 -0.139146 2.503737 0.445851 7 1 0 0.803816 -2.420017 0.412355 8 1 0 0.224676 -1.041740 1.429243 9 1 0 2.021451 -0.857865 -1.096443 10 1 0 1.560588 1.520821 -1.083629 11 6 0 -1.385139 -0.915197 -0.253187 12 1 0 -1.052256 -1.442274 -1.137751 13 6 0 -1.609114 0.417964 -0.248541 14 1 0 -1.488468 1.023293 -1.138968 15 1 0 -1.709584 -1.561900 0.550745 16 1 0 -2.151335 0.909598 0.549746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3227352 3.7157134 2.3772114 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 143.3761252709 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=895192. 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(RPM6) = 0.105898234019 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0050 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=1.62D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.43D-03 Max=2.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.13D-04 Max=4.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.86D-05 Max=6.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.17D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.68D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.29D-07 Max=2.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=5.70D-08 Max=4.66D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.05D-08 Max=9.28D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.48D-09 Max=7.27D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -1.05775 -0.95947 -0.93428 -0.80532 -0.75249 Alpha occ. eigenvalues -- -0.66162 -0.62067 -0.58855 -0.53814 -0.51616 Alpha occ. eigenvalues -- -0.50851 -0.46057 -0.45353 -0.43912 -0.42921 Alpha occ. eigenvalues -- -0.34091 -0.33297 Alpha virt. eigenvalues -- 0.01594 0.04024 0.09083 0.17496 0.19496 Alpha virt. eigenvalues -- 0.20981 0.21597 0.21712 0.21994 0.22112 Alpha virt. eigenvalues -- 0.22900 0.23577 0.23759 0.23846 0.24652 Alpha virt. eigenvalues -- 0.24677 0.24895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143707 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281287 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.132991 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.292114 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846762 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861492 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846368 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863488 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862734 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.292061 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854102 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.284559 0.000000 0.000000 0.000000 14 H 0.000000 0.854656 0.000000 0.000000 15 H 0.000000 0.000000 0.861593 0.000000 16 H 0.000000 0.000000 0.000000 0.861440 Mulliken charges: 1 1 C -0.143707 2 C -0.281287 3 C -0.132991 4 C -0.292114 5 H 0.153238 6 H 0.138508 7 H 0.139355 8 H 0.153632 9 H 0.136512 10 H 0.137266 11 C -0.292061 12 H 0.145898 13 C -0.284559 14 H 0.145344 15 H 0.138407 16 H 0.138560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006441 2 C 0.010458 3 C 0.003521 4 C 0.000873 11 C -0.007756 13 C -0.000655 APT charges: 1 1 C -0.143707 2 C -0.281287 3 C -0.132991 4 C -0.292114 5 H 0.153238 6 H 0.138508 7 H 0.139355 8 H 0.153632 9 H 0.136512 10 H 0.137266 11 C -0.292061 12 H 0.145898 13 C -0.284559 14 H 0.145344 15 H 0.138407 16 H 0.138560 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006441 2 C 0.010458 3 C 0.003521 4 C 0.000873 11 C -0.007756 13 C -0.000655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2661 Y= 0.0011 Z= 0.1212 Tot= 0.2924 N-N= 1.433761252709D+02 E-N=-2.447227734053D+02 KE=-2.101914656305D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.186 -2.990 55.620 -13.016 -2.504 26.310 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 0.000001838 0.000011040 0.000000093 2 6 0.019371231 0.011470265 0.008434642 3 6 0.000010077 -0.000008266 0.000002181 4 6 0.018477871 -0.003790817 0.006725237 5 1 -0.000008729 -0.000002248 -0.000002304 6 1 0.000004532 0.000001376 0.000004424 7 1 -0.000019146 0.000001735 0.000000903 8 1 -0.000006412 -0.000001078 0.000003355 9 1 -0.000006255 0.000001441 0.000001279 10 1 -0.000003070 -0.000003863 0.000005076 11 6 -0.018467981 0.003795446 -0.006722665 12 1 -0.000010252 0.000004442 -0.000014602 13 6 -0.019369005 -0.011492472 -0.008421707 14 1 0.000005006 0.000011369 -0.000011334 15 1 0.000021576 -0.000002033 0.000000928 16 1 -0.000001279 0.000003662 -0.000005504 ------------------------------------------------------------------- Cartesian Forces: Max 0.019371231 RMS 0.006386532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019349382 RMS 0.002765162 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00697 0.00159 0.00540 0.00793 0.01048 Eigenvalues --- 0.01115 0.01282 0.01472 0.01624 0.01859 Eigenvalues --- 0.02076 0.02140 0.02528 0.02577 0.03073 Eigenvalues --- 0.03330 0.03963 0.04234 0.04489 0.05437 Eigenvalues --- 0.05821 0.06022 0.06532 0.08026 0.08986 Eigenvalues --- 0.10756 0.10992 0.12083 0.21886 0.22753 Eigenvalues --- 0.25133 0.26079 0.26420 0.27106 0.27280 Eigenvalues --- 0.27377 0.27680 0.27922 0.40298 0.61531 Eigenvalues --- 0.62941 0.70985 Eigenvectors required to have negative eigenvalues: R6 R11 D1 D18 D43 1 0.50685 0.47058 -0.25629 0.22432 0.19770 D46 D4 D21 A17 D23 1 -0.19700 -0.19133 0.16547 0.15314 -0.14875 RFO step: Lambda0=1.839784601D-02 Lambda=-5.44123508D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.02892323 RMS(Int)= 0.00153377 Iteration 2 RMS(Cart)= 0.00117882 RMS(Int)= 0.00089455 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00089455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55885 0.00039 0.00000 0.01833 0.01840 2.57726 R2 2.73118 0.00117 0.00000 -0.02516 -0.02490 2.70628 R3 2.06020 -0.00001 0.00000 -0.00112 -0.00112 2.05908 R4 2.05074 -0.00086 0.00000 -0.00010 0.00005 2.05079 R5 2.04518 0.00000 0.00000 0.00164 0.00164 2.04682 R6 4.15740 0.01935 0.00000 -0.13354 -0.13354 4.02385 R7 2.55499 0.00082 0.00000 0.01810 0.01829 2.57329 R8 2.06097 -0.00001 0.00000 -0.00107 -0.00107 2.05990 R9 2.04336 0.00000 0.00000 0.00103 0.00103 2.04439 R10 2.04836 0.00023 0.00000 0.00049 0.00109 2.04945 R11 4.29507 0.01495 0.00000 -0.17194 -0.17250 4.12257 R12 4.36926 0.00409 0.00000 -0.01859 -0.01874 4.35052 R13 4.40679 0.00372 0.00000 -0.02445 -0.02416 4.38263 R14 4.13314 0.00184 0.00000 0.05208 0.05190 4.18504 R15 2.04499 0.00001 0.00000 0.00114 0.00114 2.04613 R16 2.55463 -0.00118 0.00000 0.02170 0.02144 2.57607 R17 2.04387 -0.00130 0.00000 -0.00009 0.00003 2.04391 R18 2.04740 0.00002 0.00000 0.00127 0.00127 2.04867 R19 2.04664 0.00000 0.00000 0.00080 0.00080 2.04744 A1 2.12298 -0.00010 0.00000 -0.01276 -0.01359 2.10939 A2 2.11209 0.00004 0.00000 -0.00608 -0.00586 2.10623 A3 2.03622 0.00014 0.00000 0.01430 0.01448 2.05070 A4 2.14720 0.00114 0.00000 -0.00615 -0.00797 2.13923 A5 2.12862 -0.00006 0.00000 -0.01148 -0.01176 2.11687 A6 1.72435 0.00331 0.00000 0.03596 0.03619 1.76053 A7 1.97692 -0.00032 0.00000 -0.00312 -0.00469 1.97223 A8 1.77853 -0.00010 0.00000 -0.00921 -0.00928 1.76926 A9 2.12546 0.00035 0.00000 -0.01297 -0.01370 2.11176 A10 2.03511 -0.00007 0.00000 0.01418 0.01433 2.04944 A11 2.11186 -0.00018 0.00000 -0.00567 -0.00556 2.10630 A12 2.13259 -0.00020 0.00000 -0.01070 -0.01075 2.12185 A13 2.15317 0.00026 0.00000 -0.00982 -0.01318 2.13998 A14 1.69804 0.00349 0.00000 0.04410 0.04465 1.74269 A15 1.97642 0.00020 0.00000 0.00303 0.00263 1.97904 A16 1.80986 -0.00023 0.00000 -0.03127 -0.03173 1.77812 A17 1.56056 0.00497 0.00000 -0.06725 -0.06664 1.49392 A18 1.46884 0.00075 0.00000 0.06608 0.06700 1.53584 A19 1.91675 -0.00036 0.00000 0.00069 0.00037 1.91712 A20 1.48413 -0.00107 0.00000 0.04049 0.04062 1.52475 A21 1.92938 -0.00013 0.00000 0.07408 0.07393 2.00331 A22 1.73697 0.00053 0.00000 -0.00477 -0.00395 1.73302 A23 2.13424 -0.00082 0.00000 -0.01520 -0.01732 2.11692 A24 1.99174 -0.00025 0.00000 0.00091 -0.00284 1.98890 A25 2.13816 0.00121 0.00000 -0.00764 -0.00820 2.12996 A26 1.91582 -0.00165 0.00000 0.00451 0.00416 1.91998 A27 1.50342 0.00111 0.00000 0.06709 0.06806 1.57148 A28 1.49833 0.00035 0.00000 0.04714 0.04773 1.54606 A29 1.71701 -0.00012 0.00000 0.00281 0.00357 1.72058 A30 1.97550 -0.00022 0.00000 0.07134 0.07145 2.04695 A31 1.22345 0.00047 0.00000 0.04145 0.04128 1.26474 A32 2.12906 -0.00069 0.00000 -0.01682 -0.01935 2.10971 A33 2.13311 0.00078 0.00000 -0.01074 -0.01236 2.12075 A34 1.99095 -0.00001 0.00000 -0.00295 -0.00677 1.98418 D1 0.42399 -0.00373 0.00000 0.12063 0.12027 0.54426 D2 -2.99798 -0.00031 0.00000 0.02648 0.02628 -2.97170 D3 -1.07755 0.00193 0.00000 0.03645 0.03596 -1.04159 D4 -2.88825 -0.00321 0.00000 0.08968 0.08972 -2.79853 D5 -0.02704 0.00021 0.00000 -0.00447 -0.00427 -0.03130 D6 1.89340 0.00245 0.00000 0.00550 0.00542 1.89881 D7 -0.00506 -0.00013 0.00000 -0.00421 -0.00404 -0.00910 D8 2.98088 0.00058 0.00000 -0.03664 -0.03653 2.94434 D9 -2.98306 -0.00063 0.00000 0.02722 0.02735 -2.95571 D10 0.00288 0.00008 0.00000 -0.00521 -0.00514 -0.00226 D11 0.92395 -0.00166 0.00000 -0.00761 -0.00781 0.91613 D12 -1.21719 -0.00109 0.00000 -0.01597 -0.01555 -1.23273 D13 3.06748 -0.00092 0.00000 -0.00052 -0.00132 3.06615 D14 3.11352 -0.00053 0.00000 -0.00983 -0.01027 3.10325 D15 0.97238 0.00004 0.00000 -0.01820 -0.01800 0.95438 D16 -1.02614 0.00020 0.00000 -0.00275 -0.00378 -1.02992 D17 2.98308 0.00120 0.00000 -0.03118 -0.03110 2.95198 D18 -0.39223 0.00265 0.00000 -0.12675 -0.12628 -0.51851 D19 1.04123 -0.00097 0.00000 -0.02024 -0.01966 1.02157 D20 0.00392 0.00045 0.00000 0.00096 0.00073 0.00465 D21 2.91179 0.00189 0.00000 -0.09461 -0.09445 2.81734 D22 -1.93793 -0.00172 0.00000 0.01190 0.01217 -1.92576 D23 1.99730 0.00034 0.00000 0.09763 0.09719 2.09449 D24 -1.35926 0.00162 0.00000 0.00823 0.00764 -1.35162 D25 1.24082 0.00093 0.00000 0.01825 0.01725 1.25807 D26 -0.89309 0.00158 0.00000 0.01051 0.01007 -0.88302 D27 -3.03681 0.00073 0.00000 0.00350 0.00310 -3.03370 D28 -0.95356 -0.00014 0.00000 0.02293 0.02265 -0.93091 D29 -3.08747 0.00050 0.00000 0.01519 0.01546 -3.07201 D30 1.05200 -0.00034 0.00000 0.00818 0.00850 1.06049 D31 2.15539 0.00018 0.00000 0.00324 0.00558 2.16097 D32 -0.01508 0.00027 0.00000 -0.00255 -0.00246 -0.01754 D33 -0.47033 0.00104 0.00000 -0.00907 -0.00885 -0.47919 D34 1.69630 0.00023 0.00000 0.07762 0.07730 1.77360 D35 -1.72184 0.00061 0.00000 -0.06042 -0.06004 -1.78188 D36 0.43992 -0.00029 0.00000 0.00528 0.00490 0.44482 D37 -0.01534 0.00048 0.00000 -0.00124 -0.00149 -0.01683 D38 2.15129 -0.00033 0.00000 0.08545 0.08466 2.23596 D39 -1.26685 0.00004 0.00000 -0.05259 -0.05268 -1.31952 D40 -1.68579 -0.00008 0.00000 -0.07962 -0.07931 -1.76511 D41 -2.14105 0.00069 0.00000 -0.08614 -0.08571 -2.22675 D42 0.02558 -0.00012 0.00000 0.00056 0.00045 0.02603 D43 2.89063 0.00026 0.00000 -0.13748 -0.13689 2.75374 D44 1.67661 -0.00079 0.00000 0.04577 0.04555 1.72215 D45 1.22135 -0.00002 0.00000 0.03925 0.03915 1.26050 D46 -2.89520 -0.00083 0.00000 0.12594 0.12531 -2.76990 D47 -0.03016 -0.00046 0.00000 -0.01210 -0.01203 -0.04219 Item Value Threshold Converged? Maximum Force 0.019349 0.000450 NO RMS Force 0.002765 0.000300 NO Maximum Displacement 0.122235 0.001800 NO RMS Displacement 0.029150 0.001200 NO Predicted change in Energy= 6.604333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348861 -0.727513 0.008888 2 6 0 -1.325818 -0.205685 0.804672 3 6 0 -0.085413 -2.135119 -0.003572 4 6 0 -0.795081 -2.988364 0.785501 5 1 0 -1.596987 -0.643376 1.759983 6 1 0 -1.637728 0.827100 0.708543 7 1 0 -0.729162 -4.061142 0.662272 8 1 0 -1.214697 -2.689582 1.739877 9 1 0 0.568449 -2.516585 -0.787897 10 1 0 0.121236 -0.120854 -0.764574 11 6 0 -2.811386 -2.576255 0.061674 12 1 0 -2.550872 -3.101146 -0.848820 13 6 0 -3.038081 -1.232041 0.063863 14 1 0 -2.986206 -0.657574 -0.854066 15 1 0 -3.172815 -3.220357 0.851824 16 1 0 -3.625242 -0.758065 0.841340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363826 0.000000 3 C 1.432101 2.431991 0.000000 4 C 2.431807 2.832905 1.361724 0.000000 5 H 2.152030 1.085231 2.760486 2.663013 0.000000 6 H 2.137175 1.083131 3.419288 3.908163 1.808171 7 H 3.418278 3.903951 2.137131 1.081843 3.693131 8 H 2.756031 2.656445 2.149960 1.084520 2.081708 9 H 2.162661 3.385969 1.090054 2.134800 3.832717 10 H 1.089619 2.136280 2.163120 3.385998 3.098178 11 C 3.079718 2.894575 2.762207 2.181569 2.845179 12 H 3.349425 3.552252 2.779594 2.401359 3.708961 13 C 2.736691 2.129331 3.088422 2.938789 2.302196 14 H 2.775819 2.390084 3.364681 3.594689 2.960302 15 H 3.859991 3.535798 3.382528 2.389945 3.154175 16 H 3.380618 2.365125 3.891085 3.603770 2.229546 6 7 8 9 10 6 H 0.000000 7 H 4.972177 0.000000 8 H 3.689126 1.810568 0.000000 9 H 4.276304 2.484440 3.098254 0.000000 10 H 2.482468 4.276089 3.828231 2.437226 0.000000 11 C 3.657695 2.627026 2.319186 3.485487 3.913049 12 H 4.323231 2.554138 2.942126 3.174207 4.003673 13 C 2.572287 3.700408 2.873705 3.922067 3.449975 14 H 2.542517 4.356352 3.741101 4.011966 3.154722 15 H 4.331157 2.591195 2.214630 4.145002 4.803169 16 H 2.545700 4.396551 3.216963 4.830512 4.125663 11 12 13 14 15 11 C 0.000000 12 H 1.082764 0.000000 13 C 1.363197 2.136333 0.000000 14 H 2.133185 2.482052 1.084111 0.000000 15 H 1.081589 1.814722 2.142997 3.084273 0.000000 16 H 2.139171 3.082360 1.083458 1.814626 2.503533 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 1.174323 0.852597 -0.275815 2 6 0 0.224482 1.438327 0.508242 3 6 0 1.345714 -0.569189 -0.283779 4 6 0 0.573151 -1.373022 0.498073 5 1 0 -0.085368 1.020931 1.460870 6 1 0 -0.018438 2.489044 0.407471 7 1 0 0.570491 -2.448036 0.376743 8 1 0 0.163126 -1.045847 1.447293 9 1 0 1.982173 -0.993809 -1.060204 10 1 0 1.691611 1.425984 -1.044521 11 6 0 -1.403754 -0.831883 -0.249095 12 1 0 -1.167696 -1.374254 -1.156006 13 6 0 -1.542484 0.524236 -0.250916 14 1 0 -1.442967 1.092454 -1.168805 15 1 0 -1.815238 -1.449675 0.537575 16 1 0 -2.106287 1.036816 0.519323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987716 3.7994525 2.4186005 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 143.8415777966 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999457 0.000578 0.005804 0.032436 Ang= 3.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.111902532189 A.U. after 15 cycles NFock= 14 Conv=0.17D-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 0.001244185 -0.004361731 -0.002483142 2 6 0.009482334 0.009485358 0.007094358 3 6 -0.000145725 0.004471129 -0.002537671 4 6 0.010451883 -0.004823241 0.006162078 5 1 -0.000072529 -0.000584383 0.000261295 6 1 0.000087315 0.000122963 0.000027365 7 1 0.000217291 -0.000142605 0.000321328 8 1 -0.000322867 0.000046747 0.000218256 9 1 0.000183583 0.000223305 0.000025168 10 1 0.000278703 -0.000123591 0.000043815 11 6 -0.011332556 -0.001531765 -0.005021191 12 1 0.001349801 -0.000229258 0.000183579 13 6 -0.014481981 -0.003877444 -0.006166735 14 1 0.001678336 0.000886279 0.000380502 15 1 0.000323184 0.000021789 0.000654234 16 1 0.001059043 0.000416448 0.000836760 ------------------------------------------------------------------- Cartesian Forces: Max 0.014481981 RMS 0.004286088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010513893 RMS 0.001690538 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.02138 0.00159 0.00545 0.00795 0.01062 Eigenvalues --- 0.01114 0.01287 0.01479 0.01623 0.01860 Eigenvalues --- 0.02073 0.02136 0.02572 0.02598 0.03067 Eigenvalues --- 0.03339 0.03962 0.04240 0.04601 0.05431 Eigenvalues --- 0.05823 0.06075 0.06516 0.08005 0.09004 Eigenvalues --- 0.10748 0.10984 0.12077 0.21862 0.22736 Eigenvalues --- 0.25121 0.26079 0.26418 0.27102 0.27278 Eigenvalues --- 0.27373 0.27679 0.27921 0.40140 0.61519 Eigenvalues --- 0.62929 0.70700 Eigenvectors required to have negative eigenvalues: R6 R11 D1 D18 D4 1 0.52690 0.48946 -0.24727 0.21424 -0.19846 D46 D43 D21 A17 D23 1 -0.18341 0.18311 0.16983 0.16041 -0.13101 RFO step: Lambda0=6.381694774D-03 Lambda=-1.09926643D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.02494767 RMS(Int)= 0.00119176 Iteration 2 RMS(Cart)= 0.00088248 RMS(Int)= 0.00069983 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00069983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57726 0.00337 0.00000 0.02901 0.02903 2.60629 R2 2.70628 -0.00160 0.00000 -0.04026 -0.04018 2.66610 R3 2.05908 0.00002 0.00000 -0.00051 -0.00051 2.05857 R4 2.05079 -0.00025 0.00000 0.00160 0.00235 2.05314 R5 2.04682 0.00009 0.00000 0.00073 0.00073 2.04755 R6 4.02385 0.01051 0.00000 -0.14120 -0.14111 3.88274 R7 2.57329 0.00363 0.00000 0.02863 0.02870 2.60198 R8 2.05990 0.00001 0.00000 -0.00060 -0.00060 2.05931 R9 2.04439 0.00012 0.00000 0.00110 0.00110 2.04549 R10 2.04945 0.00014 0.00000 0.00098 0.00215 2.05159 R11 4.12257 0.00822 0.00000 -0.17799 -0.17802 3.94455 R12 4.35052 0.00283 0.00000 0.01302 0.01252 4.36304 R13 4.38263 0.00250 0.00000 0.00921 0.00870 4.39132 R14 4.18504 0.00114 0.00000 0.09486 0.09492 4.27996 R15 2.04613 0.00028 0.00000 0.00065 0.00065 2.04678 R16 2.57607 0.00365 0.00000 0.03343 0.03335 2.60942 R17 2.04391 -0.00016 0.00000 0.00134 0.00126 2.04516 R18 2.04867 0.00023 0.00000 0.00078 0.00078 2.04945 R19 2.04744 0.00021 0.00000 0.00130 0.00130 2.04874 A1 2.10939 0.00061 0.00000 -0.00924 -0.00944 2.09995 A2 2.10623 -0.00006 0.00000 -0.00909 -0.00899 2.09724 A3 2.05070 -0.00039 0.00000 0.01685 0.01693 2.06763 A4 2.13923 0.00051 0.00000 -0.01399 -0.01544 2.12380 A5 2.11687 0.00028 0.00000 -0.01324 -0.01370 2.10317 A6 1.76053 0.00078 0.00000 0.00376 0.00372 1.76426 A7 1.97223 -0.00002 0.00000 -0.00020 -0.00197 1.97026 A8 1.76926 0.00021 0.00000 0.00515 0.00516 1.77442 A9 2.11176 0.00066 0.00000 -0.00996 -0.01013 2.10163 A10 2.04944 -0.00041 0.00000 0.01681 0.01688 2.06631 A11 2.10630 -0.00010 0.00000 -0.00882 -0.00877 2.09753 A12 2.12185 0.00015 0.00000 -0.01383 -0.01435 2.10750 A13 2.13998 0.00028 0.00000 -0.01242 -0.01504 2.12494 A14 1.74269 0.00102 0.00000 0.01197 0.01190 1.75459 A15 1.97904 -0.00006 0.00000 0.00007 -0.00114 1.97790 A16 1.77812 0.00014 0.00000 -0.01106 -0.01119 1.76694 A17 1.49392 0.00262 0.00000 -0.08399 -0.08334 1.41058 A18 1.53584 0.00001 0.00000 0.05304 0.05408 1.58992 A19 1.91712 -0.00040 0.00000 0.00072 0.00068 1.91780 A20 1.52475 -0.00066 0.00000 0.04515 0.04501 1.56976 A21 2.00331 -0.00046 0.00000 0.05737 0.05679 2.06010 A22 1.73302 0.00015 0.00000 -0.00573 -0.00477 1.72825 A23 2.11692 -0.00020 0.00000 -0.01297 -0.01462 2.10230 A24 1.98890 -0.00018 0.00000 -0.00046 -0.00347 1.98542 A25 2.12996 0.00071 0.00000 -0.01789 -0.01865 2.11131 A26 1.91998 -0.00095 0.00000 0.00533 0.00523 1.92521 A27 1.57148 -0.00003 0.00000 0.03970 0.04048 1.61196 A28 1.54606 -0.00016 0.00000 0.03669 0.03675 1.58281 A29 1.72058 -0.00018 0.00000 0.00256 0.00319 1.72377 A30 2.04695 -0.00067 0.00000 0.04137 0.04100 2.08794 A31 1.26474 -0.00006 0.00000 0.03296 0.03334 1.29807 A32 2.10971 -0.00005 0.00000 -0.01243 -0.01364 2.09606 A33 2.12075 0.00064 0.00000 -0.01667 -0.01745 2.10330 A34 1.98418 -0.00013 0.00000 -0.00196 -0.00370 1.98048 D1 0.54426 -0.00302 0.00000 0.09915 0.09894 0.64319 D2 -2.97170 -0.00052 0.00000 0.00883 0.00889 -2.96281 D3 -1.04159 0.00043 0.00000 0.01223 0.01203 -1.02956 D4 -2.79853 -0.00212 0.00000 0.09234 0.09228 -2.70625 D5 -0.03130 0.00039 0.00000 0.00202 0.00223 -0.02907 D6 1.89881 0.00133 0.00000 0.00542 0.00537 1.90418 D7 -0.00910 0.00004 0.00000 -0.00186 -0.00178 -0.01089 D8 2.94434 0.00094 0.00000 -0.01441 -0.01438 2.92996 D9 -2.95571 -0.00087 0.00000 0.00753 0.00760 -2.94810 D10 -0.00226 0.00004 0.00000 -0.00503 -0.00499 -0.00725 D11 0.91613 -0.00104 0.00000 0.00102 0.00114 0.91727 D12 -1.23273 -0.00074 0.00000 -0.00397 -0.00360 -1.23633 D13 3.06615 -0.00061 0.00000 -0.00058 -0.00073 3.06543 D14 3.10325 -0.00036 0.00000 -0.01000 -0.01039 3.09286 D15 0.95438 -0.00006 0.00000 -0.01498 -0.01513 0.93925 D16 -1.02992 0.00006 0.00000 -0.01159 -0.01225 -1.04217 D17 2.95198 0.00098 0.00000 -0.00819 -0.00827 2.94371 D18 -0.51851 0.00234 0.00000 -0.10711 -0.10690 -0.62542 D19 1.02157 0.00001 0.00000 0.00270 0.00310 1.02467 D20 0.00465 0.00007 0.00000 0.00203 0.00181 0.00646 D21 2.81734 0.00143 0.00000 -0.09688 -0.09683 2.72051 D22 -1.92576 -0.00090 0.00000 0.01292 0.01317 -1.91259 D23 2.09449 -0.00075 0.00000 0.06695 0.06698 2.16147 D24 -1.35162 0.00054 0.00000 -0.02682 -0.02702 -1.37863 D25 1.25807 0.00059 0.00000 -0.00123 -0.00210 1.25597 D26 -0.88302 0.00087 0.00000 -0.00891 -0.00935 -0.89237 D27 -3.03370 0.00044 0.00000 -0.00786 -0.00802 -3.04173 D28 -0.93091 -0.00001 0.00000 0.01321 0.01303 -0.91788 D29 -3.07201 0.00027 0.00000 0.00553 0.00578 -3.06623 D30 1.06049 -0.00016 0.00000 0.00658 0.00710 1.06760 D31 2.16097 0.00020 0.00000 0.00790 0.00928 2.17025 D32 -0.01754 0.00015 0.00000 0.00257 0.00276 -0.01477 D33 -0.47919 0.00051 0.00000 0.00077 0.00189 -0.47729 D34 1.77360 -0.00059 0.00000 0.05040 0.05082 1.82442 D35 -1.78188 0.00070 0.00000 -0.03961 -0.03877 -1.82065 D36 0.44482 -0.00011 0.00000 0.00466 0.00350 0.44832 D37 -0.01683 0.00026 0.00000 0.00287 0.00263 -0.01420 D38 2.23596 -0.00084 0.00000 0.05250 0.05156 2.28751 D39 -1.31952 0.00044 0.00000 -0.03752 -0.03803 -1.35755 D40 -1.76511 0.00050 0.00000 -0.05875 -0.05892 -1.82403 D41 -2.22675 0.00086 0.00000 -0.06055 -0.05980 -2.28655 D42 0.02603 -0.00023 0.00000 -0.01092 -0.01087 0.01516 D43 2.75374 0.00105 0.00000 -0.10093 -0.10046 2.65328 D44 1.72215 -0.00064 0.00000 0.05199 0.05132 1.77347 D45 1.26050 -0.00028 0.00000 0.05019 0.05045 1.31095 D46 -2.76990 -0.00137 0.00000 0.09983 0.09937 -2.67052 D47 -0.04219 -0.00009 0.00000 0.00981 0.00979 -0.03240 Item Value Threshold Converged? Maximum Force 0.010514 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.096573 0.001800 NO RMS Displacement 0.024962 0.001200 NO Predicted change in Energy= 2.991151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352447 -0.736354 0.004951 2 6 0 -1.353643 -0.219927 0.800605 3 6 0 -0.098202 -2.124024 -0.008955 4 6 0 -0.837518 -2.976087 0.780524 5 1 0 -1.565405 -0.625008 1.786249 6 1 0 -1.663098 0.812983 0.694108 7 1 0 -0.777488 -4.048289 0.644796 8 1 0 -1.179319 -2.686440 1.769426 9 1 0 0.553096 -2.523716 -0.785864 10 1 0 0.116798 -0.114841 -0.756767 11 6 0 -2.760282 -2.583050 0.069467 12 1 0 -2.545939 -3.101069 -0.857269 13 6 0 -2.993082 -1.221976 0.072767 14 1 0 -2.976280 -0.665119 -0.857726 15 1 0 -3.174254 -3.220720 0.839713 16 1 0 -3.621599 -0.772919 0.833484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379187 0.000000 3 C 1.410837 2.420146 0.000000 4 C 2.419342 2.804141 1.376909 0.000000 5 H 2.157936 1.086474 2.760886 2.658735 0.000000 6 H 2.143172 1.083516 3.401353 3.878930 1.808351 7 H 3.399850 3.874608 2.142806 1.082425 3.693586 8 H 2.756796 2.655690 2.155868 1.085657 2.097343 9 H 2.154080 3.385260 1.089739 2.142900 3.835219 10 H 1.089350 2.144446 2.154592 3.385368 3.091441 11 C 3.035147 2.845618 2.702504 2.087367 2.865135 12 H 3.338669 3.531444 2.768695 2.369955 3.752400 13 C 2.685774 2.054656 3.033266 2.867801 2.308821 14 H 2.762931 2.362458 3.336488 3.549471 2.997128 15 H 3.851168 3.510115 3.374178 2.350251 3.197193 16 H 3.372708 2.334632 3.866461 3.550755 2.271029 6 7 8 9 10 6 H 0.000000 7 H 4.941528 0.000000 8 H 3.692738 1.811324 0.000000 9 H 4.270292 2.478218 3.091480 0.000000 10 H 2.476676 4.270380 3.830757 2.448241 0.000000 11 C 3.623124 2.531680 2.323789 3.422511 3.879731 12 H 4.301858 2.506161 2.989831 3.153165 4.002228 13 C 2.509179 3.636499 2.883235 3.873907 3.403709 14 H 2.513447 4.305590 3.770509 3.989492 3.143268 15 H 4.309936 2.543099 2.264859 4.125706 4.798568 16 H 2.523933 4.341961 3.240723 4.807875 4.115529 11 12 13 14 15 11 C 0.000000 12 H 1.083109 0.000000 13 C 1.380843 2.143804 0.000000 14 H 2.141215 2.473671 1.084523 0.000000 15 H 1.082254 1.813516 2.148489 3.074344 0.000000 16 H 2.145265 3.071803 1.084148 1.813353 2.488350 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 1.208367 0.789762 -0.270265 2 6 0 0.254237 1.416267 0.503870 3 6 0 1.308762 -0.617486 -0.276474 4 6 0 0.464568 -1.379971 0.499304 5 1 0 -0.020510 1.040887 1.485720 6 1 0 0.062399 2.476483 0.389215 7 1 0 0.409087 -2.452817 0.366768 8 1 0 0.136897 -1.050534 1.480503 9 1 0 1.927639 -1.089447 -1.039214 10 1 0 1.758281 1.352878 -1.023378 11 6 0 -1.388679 -0.780946 -0.251529 12 1 0 -1.214019 -1.323117 -1.172762 13 6 0 -1.470474 0.597467 -0.255439 14 1 0 -1.373888 1.145345 -1.186402 15 1 0 -1.885613 -1.366159 0.511266 16 1 0 -2.060962 1.115926 0.491488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420823 3.9379389 2.4879363 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4767275706 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 0.000842 0.004839 0.022214 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112262022961 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.009425566 -0.012884024 -0.007791647 2 6 -0.016264309 0.000598904 0.003243171 3 6 0.004592032 0.015791160 -0.007894769 4 6 -0.015861349 -0.006283782 0.003029742 5 1 0.001348281 0.000234098 0.001048312 6 1 0.000467242 0.000522036 0.000364880 7 1 0.000914117 -0.000479523 0.000750408 8 1 0.001195592 -0.000095772 0.001043610 9 1 0.000913835 0.000179648 0.000615653 10 1 0.000834416 0.000138488 0.000556986 11 6 0.011945336 -0.015458537 0.003224233 12 1 -0.000449191 -0.000249066 -0.000928487 13 6 0.003912344 0.018247530 0.003005563 14 1 -0.000200221 0.000161873 -0.000678695 15 1 -0.001677990 -0.000213556 0.000232879 16 1 -0.001095702 -0.000209478 0.000178160 ------------------------------------------------------------------- Cartesian Forces: Max 0.018247530 RMS 0.006437536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014724098 RMS 0.002690070 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.07333 0.00167 0.00624 0.00793 0.01098 Eigenvalues --- 0.01155 0.01318 0.01485 0.01630 0.01861 Eigenvalues --- 0.02073 0.02124 0.02564 0.02724 0.03064 Eigenvalues --- 0.03343 0.03964 0.04232 0.04770 0.05415 Eigenvalues --- 0.05808 0.06196 0.06468 0.07963 0.09022 Eigenvalues --- 0.10735 0.10977 0.12064 0.21768 0.22667 Eigenvalues --- 0.25079 0.26077 0.26411 0.27091 0.27271 Eigenvalues --- 0.27359 0.27677 0.27917 0.39569 0.61502 Eigenvalues --- 0.62891 0.69491 Eigenvectors required to have negative eigenvalues: R6 R11 D1 D4 D18 1 -0.54735 -0.51447 0.22436 0.20116 -0.19401 A17 D21 D46 D43 R2 1 -0.17301 -0.17174 0.15238 -0.14808 -0.13333 RFO step: Lambda0=2.872014928D-03 Lambda=-1.35348511D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01613429 RMS(Int)= 0.00029689 Iteration 2 RMS(Cart)= 0.00025100 RMS(Int)= 0.00015584 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60629 0.01257 0.00000 0.00037 0.00036 2.60664 R2 2.66610 -0.00775 0.00000 0.00066 0.00071 2.66680 R3 2.05857 0.00005 0.00000 0.00087 0.00087 2.05945 R4 2.05314 0.00077 0.00000 -0.00098 -0.00092 2.05221 R5 2.04755 0.00033 0.00000 -0.00231 -0.00231 2.04524 R6 3.88274 -0.00671 0.00000 0.10526 0.10532 3.98806 R7 2.60198 0.01300 0.00000 0.00161 0.00167 2.60365 R8 2.05931 0.00004 0.00000 0.00057 0.00057 2.05988 R9 2.04549 0.00043 0.00000 -0.00123 -0.00123 2.04425 R10 2.05159 0.00050 0.00000 -0.00082 -0.00072 2.05087 R11 3.94455 -0.00632 0.00000 0.08446 0.08443 4.02898 R12 4.36304 -0.00043 0.00000 0.04185 0.04173 4.40477 R13 4.39132 -0.00134 0.00000 0.03011 0.03014 4.42147 R14 4.27996 0.00009 0.00000 0.02393 0.02387 4.30384 R15 2.04678 0.00082 0.00000 -0.00020 -0.00020 2.04658 R16 2.60942 0.01472 0.00000 -0.00059 -0.00064 2.60878 R17 2.04516 0.00134 0.00000 0.00067 0.00066 2.04583 R18 2.04945 0.00066 0.00000 -0.00130 -0.00130 2.04816 R19 2.04874 0.00067 0.00000 -0.00131 -0.00131 2.04743 A1 2.09995 0.00080 0.00000 0.00984 0.00963 2.10957 A2 2.09724 -0.00014 0.00000 -0.00114 -0.00120 2.09603 A3 2.06763 -0.00054 0.00000 -0.00370 -0.00377 2.06387 A4 2.12380 -0.00104 0.00000 0.00086 0.00039 2.12419 A5 2.10317 0.00017 0.00000 0.00666 0.00665 2.10982 A6 1.76426 -0.00118 0.00000 -0.01906 -0.01904 1.74522 A7 1.97026 0.00003 0.00000 0.00866 0.00834 1.97861 A8 1.77442 0.00045 0.00000 0.00999 0.00994 1.78436 A9 2.10163 0.00059 0.00000 0.00867 0.00855 2.11018 A10 2.06631 -0.00043 0.00000 -0.00303 -0.00310 2.06322 A11 2.09753 -0.00005 0.00000 -0.00114 -0.00123 2.09630 A12 2.10750 0.00032 0.00000 0.00463 0.00468 2.11218 A13 2.12494 -0.00052 0.00000 0.00270 0.00232 2.12726 A14 1.75459 -0.00115 0.00000 -0.01587 -0.01588 1.73871 A15 1.97790 -0.00036 0.00000 0.00164 0.00165 1.97956 A16 1.76694 0.00045 0.00000 0.01780 0.01774 1.78467 A17 1.41058 -0.00195 0.00000 0.02111 0.02121 1.43178 A18 1.58992 0.00015 0.00000 -0.02479 -0.02469 1.56523 A19 1.91780 -0.00027 0.00000 -0.00042 -0.00046 1.91734 A20 1.56976 0.00079 0.00000 -0.00718 -0.00716 1.56260 A21 2.06010 0.00048 0.00000 -0.02682 -0.02694 2.03316 A22 1.72825 -0.00047 0.00000 -0.00272 -0.00256 1.72569 A23 2.10230 0.00001 0.00000 0.00622 0.00598 2.10829 A24 1.98542 0.00024 0.00000 0.00739 0.00707 1.99249 A25 2.11131 -0.00050 0.00000 0.00040 0.00039 2.11170 A26 1.92521 -0.00026 0.00000 -0.00531 -0.00534 1.91987 A27 1.61196 0.00004 0.00000 -0.03605 -0.03584 1.57612 A28 1.58281 0.00052 0.00000 -0.01484 -0.01471 1.56810 A29 1.72377 -0.00063 0.00000 -0.00348 -0.00327 1.72051 A30 2.08794 0.00038 0.00000 -0.03995 -0.03999 2.04795 A31 1.29807 0.00052 0.00000 -0.00990 -0.00999 1.28808 A32 2.09606 0.00005 0.00000 0.01028 0.00963 2.10569 A33 2.10330 -0.00029 0.00000 0.00603 0.00568 2.10898 A34 1.98048 0.00013 0.00000 0.01040 0.00964 1.99013 D1 0.64319 0.00136 0.00000 -0.05883 -0.05886 0.58433 D2 -2.96281 -0.00079 0.00000 -0.01535 -0.01541 -2.97822 D3 -1.02956 -0.00099 0.00000 -0.01352 -0.01372 -1.04328 D4 -2.70625 0.00197 0.00000 -0.03133 -0.03126 -2.73751 D5 -0.02907 -0.00018 0.00000 0.01215 0.01219 -0.01688 D6 1.90418 -0.00039 0.00000 0.01398 0.01388 1.91807 D7 -0.01089 0.00012 0.00000 0.00643 0.00646 -0.00442 D8 2.92996 0.00070 0.00000 0.03150 0.03158 2.96154 D9 -2.94810 -0.00052 0.00000 -0.02088 -0.02090 -2.96901 D10 -0.00725 0.00006 0.00000 0.00419 0.00421 -0.00304 D11 0.91727 0.00007 0.00000 -0.00414 -0.00408 0.91319 D12 -1.23633 0.00008 0.00000 0.00300 0.00304 -1.23330 D13 3.06543 -0.00008 0.00000 -0.00555 -0.00566 3.05977 D14 3.09286 -0.00003 0.00000 -0.00045 -0.00049 3.09236 D15 0.93925 -0.00002 0.00000 0.00669 0.00663 0.94588 D16 -1.04217 -0.00018 0.00000 -0.00186 -0.00207 -1.04424 D17 2.94371 0.00064 0.00000 0.02407 0.02414 2.96786 D18 -0.62542 -0.00101 0.00000 0.04954 0.04959 -0.57582 D19 1.02467 0.00076 0.00000 0.01130 0.01147 1.03614 D20 0.00646 0.00009 0.00000 -0.00126 -0.00126 0.00520 D21 2.72051 -0.00156 0.00000 0.02421 0.02419 2.74470 D22 -1.91259 0.00021 0.00000 -0.01403 -0.01393 -1.92651 D23 2.16147 0.00033 0.00000 -0.03476 -0.03474 2.12673 D24 -1.37863 -0.00105 0.00000 -0.01037 -0.01038 -1.38902 D25 1.25597 0.00001 0.00000 -0.01093 -0.01103 1.24494 D26 -0.89237 0.00000 0.00000 -0.00662 -0.00670 -0.89907 D27 -3.04173 0.00027 0.00000 -0.00386 -0.00395 -3.04567 D28 -0.91788 -0.00008 0.00000 -0.01653 -0.01652 -0.93440 D29 -3.06623 -0.00009 0.00000 -0.01222 -0.01219 -3.07842 D30 1.06760 0.00019 0.00000 -0.00946 -0.00944 1.05816 D31 2.17025 0.00032 0.00000 -0.00878 -0.00849 2.16176 D32 -0.01477 -0.00004 0.00000 0.00669 0.00669 -0.00809 D33 -0.47729 -0.00013 0.00000 0.01277 0.01276 -0.46454 D34 1.82442 -0.00015 0.00000 -0.03749 -0.03759 1.78682 D35 -1.82065 -0.00037 0.00000 0.02612 0.02616 -1.79449 D36 0.44832 0.00020 0.00000 0.00077 0.00074 0.44906 D37 -0.01420 0.00011 0.00000 0.00685 0.00681 -0.00739 D38 2.28751 0.00009 0.00000 -0.04341 -0.04354 2.24397 D39 -1.35755 -0.00014 0.00000 0.02020 0.02021 -1.33734 D40 -1.82403 -0.00004 0.00000 0.03524 0.03527 -1.78876 D41 -2.28655 -0.00013 0.00000 0.04132 0.04134 -2.24521 D42 0.01516 -0.00015 0.00000 -0.00894 -0.00901 0.00615 D43 2.65328 -0.00038 0.00000 0.05467 0.05475 2.70802 D44 1.77347 0.00053 0.00000 -0.00253 -0.00252 1.77095 D45 1.31095 0.00043 0.00000 0.00356 0.00355 1.31450 D46 -2.67052 0.00041 0.00000 -0.04671 -0.04680 -2.71732 D47 -0.03240 0.00019 0.00000 0.01690 0.01695 -0.01545 Item Value Threshold Converged? Maximum Force 0.014724 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.064476 0.001800 NO RMS Displacement 0.016122 0.001200 NO Predicted change in Energy= 8.021305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356199 -0.736796 -0.002864 2 6 0 -1.336215 -0.203585 0.808265 3 6 0 -0.101707 -2.124823 -0.014268 4 6 0 -0.821682 -2.982878 0.788035 5 1 0 -1.565530 -0.628366 1.781065 6 1 0 -1.635488 0.831923 0.710704 7 1 0 -0.743368 -4.055203 0.668800 8 1 0 -1.187546 -2.683040 1.764797 9 1 0 0.556289 -2.521764 -0.787359 10 1 0 0.117823 -0.119158 -0.765436 11 6 0 -2.785971 -2.588730 0.058769 12 1 0 -2.541159 -3.104293 -0.861643 13 6 0 -3.024502 -1.229003 0.065330 14 1 0 -2.976190 -0.655168 -0.852866 15 1 0 -3.191715 -3.229600 0.831227 16 1 0 -3.635505 -0.776073 0.836951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379375 0.000000 3 C 1.411211 2.427288 0.000000 4 C 2.426331 2.826592 1.377792 0.000000 5 H 2.157925 1.085985 2.757786 2.661418 0.000000 6 H 2.146308 1.082293 3.408872 3.901405 1.811908 7 H 3.407764 3.899471 2.145851 1.081772 3.695442 8 H 2.757468 2.661720 2.157713 1.085276 2.089216 9 H 2.152715 3.391393 1.090042 2.143198 3.831955 10 H 1.089812 2.144269 2.152938 3.390698 3.094776 11 C 3.055692 2.890061 2.725035 2.132044 2.880765 12 H 3.334156 3.557329 2.761944 2.385956 3.750463 13 C 2.714177 2.110390 3.058032 2.907026 2.330903 14 H 2.755634 2.377562 3.335534 3.571092 2.988021 15 H 3.866514 3.549672 3.388737 2.383232 3.211400 16 H 3.385363 2.369662 3.877039 3.576309 2.279904 6 7 8 9 10 6 H 0.000000 7 H 4.968060 0.000000 8 H 3.696854 1.811445 0.000000 9 H 4.277300 2.482125 3.095234 0.000000 10 H 2.481459 4.276813 3.831392 2.442386 0.000000 11 C 3.667355 2.587451 2.339740 3.448350 3.900016 12 H 4.334318 2.545297 2.984612 3.152626 3.998810 13 C 2.567739 3.681732 2.894274 3.901330 3.434550 14 H 2.540407 4.342948 3.763465 3.995858 3.141316 15 H 4.351130 2.588900 2.277492 4.143475 4.814273 16 H 2.569369 4.375548 3.238815 4.822547 4.133601 11 12 13 14 15 11 C 0.000000 12 H 1.083003 0.000000 13 C 1.380507 2.147001 0.000000 14 H 2.146142 2.487478 1.083837 0.000000 15 H 1.082605 1.817892 2.148709 3.083881 0.000000 16 H 2.147790 3.082763 1.083453 1.817909 2.493347 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 1.220469 0.767808 -0.283999 2 6 0 0.305266 1.425839 0.511033 3 6 0 1.295686 -0.641393 -0.287308 4 6 0 0.460754 -1.396470 0.507084 5 1 0 0.009873 1.038680 1.481710 6 1 0 0.142141 2.490585 0.405844 7 1 0 0.403106 -2.470598 0.392386 8 1 0 0.122460 -1.047496 1.477443 9 1 0 1.908413 -1.122961 -1.049443 10 1 0 1.780215 1.316046 -1.041502 11 6 0 -1.426609 -0.758366 -0.252059 12 1 0 -1.236718 -1.305558 -1.167165 13 6 0 -1.489545 0.620705 -0.253270 14 1 0 -1.355380 1.179082 -1.172465 15 1 0 -1.921750 -1.338314 0.516400 16 1 0 -2.048494 1.151795 0.507906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3920102 3.8571886 2.4490662 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 143.9769692658 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000428 -0.003488 0.008957 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112858116187 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.000491893 0.001669082 0.000345160 2 6 0.001844012 0.000322070 0.000515148 3 6 0.000267739 -0.001365956 -0.000003587 4 6 0.000994163 -0.000022633 0.000478790 5 1 -0.000222747 -0.000023980 -0.000249941 6 1 -0.000211965 -0.000204585 -0.000055523 7 1 -0.000177168 0.000036713 0.000012630 8 1 -0.000313928 0.000007494 -0.000207685 9 1 -0.000094626 -0.000019257 -0.000102579 10 1 -0.000122665 -0.000008709 -0.000121299 11 6 -0.001386474 0.000581926 -0.000443453 12 1 0.000419325 0.000066402 0.000125294 13 6 -0.001852672 -0.001168636 -0.000736453 14 1 0.000371307 -0.000004701 0.000187982 15 1 0.000424704 0.000056905 0.000125180 16 1 0.000552889 0.000077865 0.000130335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852672 RMS 0.000632359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228585 RMS 0.000224999 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08461 0.00168 0.00622 0.00828 0.01057 Eigenvalues --- 0.01141 0.01312 0.01486 0.01628 0.01857 Eigenvalues --- 0.02083 0.02214 0.02569 0.02715 0.03094 Eigenvalues --- 0.03363 0.03981 0.04238 0.04805 0.05425 Eigenvalues --- 0.05819 0.06209 0.06491 0.07993 0.09115 Eigenvalues --- 0.10747 0.10990 0.12077 0.21807 0.22695 Eigenvalues --- 0.25089 0.26078 0.26415 0.27096 0.27274 Eigenvalues --- 0.27360 0.27678 0.27916 0.39706 0.61510 Eigenvalues --- 0.62900 0.69517 Eigenvectors required to have negative eigenvalues: R6 R11 D1 D4 D18 1 0.55314 0.50573 -0.22536 -0.20090 0.19171 A17 D21 D46 D43 R2 1 0.16929 0.16718 -0.15525 0.15461 0.13977 RFO step: Lambda0=3.506559254D-05 Lambda=-2.36220509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510996 RMS(Int)= 0.00002203 Iteration 2 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60664 -0.00059 0.00000 0.00124 0.00124 2.60789 R2 2.66680 0.00123 0.00000 0.00041 0.00042 2.66722 R3 2.05945 0.00003 0.00000 -0.00043 -0.00043 2.05902 R4 2.05221 -0.00014 0.00000 -0.00042 -0.00042 2.05179 R5 2.04524 -0.00013 0.00000 -0.00039 -0.00039 2.04484 R6 3.98806 0.00105 0.00000 -0.00138 -0.00138 3.98668 R7 2.60365 -0.00007 0.00000 0.00255 0.00255 2.60620 R8 2.05988 0.00002 0.00000 -0.00062 -0.00062 2.05926 R9 2.04425 -0.00005 0.00000 -0.00005 -0.00005 2.04420 R10 2.05087 -0.00006 0.00000 0.00046 0.00047 2.05135 R11 4.02898 0.00064 0.00000 -0.02348 -0.02350 4.00548 R12 4.40477 0.00006 0.00000 0.00072 0.00072 4.40549 R13 4.42147 0.00012 0.00000 -0.00653 -0.00654 4.41493 R14 4.30384 -0.00015 0.00000 -0.00185 -0.00184 4.30200 R15 2.04658 -0.00004 0.00000 0.00024 0.00024 2.04682 R16 2.60878 -0.00056 0.00000 0.00191 0.00190 2.61068 R17 2.04583 -0.00014 0.00000 -0.00001 -0.00001 2.04581 R18 2.04816 -0.00015 0.00000 -0.00049 -0.00049 2.04766 R19 2.04743 -0.00019 0.00000 -0.00079 -0.00079 2.04664 A1 2.10957 -0.00019 0.00000 -0.00315 -0.00314 2.10643 A2 2.09603 0.00007 0.00000 0.00098 0.00098 2.09701 A3 2.06387 0.00011 0.00000 0.00170 0.00170 2.06557 A4 2.12419 0.00022 0.00000 0.00022 0.00022 2.12440 A5 2.10982 -0.00004 0.00000 0.00063 0.00063 2.11045 A6 1.74522 0.00020 0.00000 0.00137 0.00138 1.74660 A7 1.97861 -0.00001 0.00000 -0.00034 -0.00034 1.97826 A8 1.78436 -0.00019 0.00000 -0.00394 -0.00394 1.78042 A9 2.11018 -0.00018 0.00000 -0.00343 -0.00342 2.10675 A10 2.06322 0.00010 0.00000 0.00202 0.00202 2.06523 A11 2.09630 0.00007 0.00000 0.00088 0.00087 2.09716 A12 2.11218 -0.00001 0.00000 -0.00004 -0.00004 2.11214 A13 2.12726 0.00004 0.00000 -0.00212 -0.00214 2.12513 A14 1.73871 0.00015 0.00000 0.00376 0.00375 1.74247 A15 1.97956 0.00003 0.00000 -0.00011 -0.00011 1.97944 A16 1.78467 -0.00011 0.00000 -0.00547 -0.00547 1.77920 A17 1.43178 0.00020 0.00000 -0.01112 -0.01112 1.42066 A18 1.56523 -0.00010 0.00000 0.00620 0.00622 1.57144 A19 1.91734 0.00004 0.00000 -0.00023 -0.00024 1.91710 A20 1.56260 -0.00015 0.00000 -0.00118 -0.00119 1.56141 A21 2.03316 -0.00013 0.00000 0.00839 0.00837 2.04154 A22 1.72569 0.00003 0.00000 -0.00502 -0.00502 1.72067 A23 2.10829 0.00006 0.00000 -0.00186 -0.00187 2.10641 A24 1.99249 0.00001 0.00000 0.00037 0.00036 1.99285 A25 2.11170 0.00001 0.00000 -0.00030 -0.00029 2.11141 A26 1.91987 -0.00003 0.00000 -0.00123 -0.00125 1.91862 A27 1.57612 -0.00010 0.00000 -0.00167 -0.00166 1.57446 A28 1.56810 -0.00014 0.00000 -0.00160 -0.00160 1.56651 A29 1.72051 0.00000 0.00000 0.00096 0.00095 1.72146 A30 2.04795 -0.00016 0.00000 -0.00217 -0.00216 2.04579 A31 1.28808 -0.00012 0.00000 -0.00340 -0.00339 1.28468 A32 2.10569 0.00008 0.00000 -0.00065 -0.00065 2.10504 A33 2.10898 0.00001 0.00000 0.00056 0.00056 2.10954 A34 1.99013 0.00002 0.00000 0.00211 0.00211 1.99223 D1 0.58433 -0.00026 0.00000 0.00396 0.00397 0.58830 D2 -2.97822 0.00021 0.00000 0.00533 0.00533 -2.97289 D3 -1.04328 0.00010 0.00000 0.00168 0.00169 -1.04158 D4 -2.73751 -0.00035 0.00000 0.00114 0.00115 -2.73636 D5 -0.01688 0.00012 0.00000 0.00251 0.00251 -0.01437 D6 1.91807 0.00001 0.00000 -0.00114 -0.00113 1.91694 D7 -0.00442 -0.00002 0.00000 0.00250 0.00251 -0.00191 D8 2.96154 -0.00005 0.00000 -0.00081 -0.00080 2.96073 D9 -2.96901 0.00007 0.00000 0.00533 0.00534 -2.96367 D10 -0.00304 0.00003 0.00000 0.00202 0.00202 -0.00102 D11 0.91319 0.00015 0.00000 -0.00430 -0.00430 0.90888 D12 -1.23330 0.00011 0.00000 -0.00256 -0.00257 -1.23586 D13 3.05977 0.00009 0.00000 -0.00466 -0.00467 3.05510 D14 3.09236 0.00011 0.00000 -0.00453 -0.00453 3.08784 D15 0.94588 0.00007 0.00000 -0.00279 -0.00279 0.94309 D16 -1.04424 0.00005 0.00000 -0.00489 -0.00489 -1.04913 D17 2.96786 -0.00002 0.00000 -0.00092 -0.00093 2.96693 D18 -0.57582 0.00017 0.00000 -0.00776 -0.00776 -0.58358 D19 1.03614 0.00000 0.00000 0.00320 0.00320 1.03935 D20 0.00520 0.00001 0.00000 0.00235 0.00235 0.00755 D21 2.74470 0.00020 0.00000 -0.00449 -0.00448 2.74022 D22 -1.92651 0.00003 0.00000 0.00647 0.00648 -1.92004 D23 2.12673 0.00002 0.00000 0.01284 0.01283 2.13956 D24 -1.38902 0.00019 0.00000 0.00653 0.00653 -1.38248 D25 1.24494 -0.00004 0.00000 -0.00913 -0.00913 1.23581 D26 -0.89907 -0.00007 0.00000 -0.00969 -0.00970 -0.90877 D27 -3.04567 -0.00002 0.00000 -0.00882 -0.00883 -3.05451 D28 -0.93440 -0.00005 0.00000 -0.00856 -0.00856 -0.94296 D29 -3.07842 -0.00008 0.00000 -0.00913 -0.00913 -3.08754 D30 1.05816 -0.00004 0.00000 -0.00825 -0.00826 1.04991 D31 2.16176 -0.00006 0.00000 -0.00997 -0.00993 2.15182 D32 -0.00809 0.00004 0.00000 0.00805 0.00806 -0.00003 D33 -0.46454 0.00008 0.00000 0.00725 0.00726 -0.45727 D34 1.78682 -0.00007 0.00000 0.00475 0.00476 1.79158 D35 -1.79449 0.00022 0.00000 0.01065 0.01066 -1.78383 D36 0.44906 -0.00001 0.00000 0.00687 0.00685 0.45590 D37 -0.00739 0.00004 0.00000 0.00607 0.00605 -0.00134 D38 2.24397 -0.00011 0.00000 0.00356 0.00355 2.24752 D39 -1.33734 0.00018 0.00000 0.00946 0.00945 -1.32789 D40 -1.78876 0.00011 0.00000 0.00128 0.00128 -1.78748 D41 -2.24521 0.00015 0.00000 0.00048 0.00049 -2.24472 D42 0.00615 0.00000 0.00000 -0.00202 -0.00202 0.00413 D43 2.70802 0.00030 0.00000 0.00388 0.00389 2.71191 D44 1.77095 -0.00012 0.00000 0.00625 0.00624 1.77719 D45 1.31450 -0.00008 0.00000 0.00545 0.00545 1.31995 D46 -2.71732 -0.00023 0.00000 0.00295 0.00294 -2.71438 D47 -0.01545 0.00007 0.00000 0.00885 0.00885 -0.00660 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.023049 0.001800 NO RMS Displacement 0.005110 0.001200 NO Predicted change in Energy= 5.700671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354379 -0.736191 -0.004355 2 6 0 -1.335276 -0.204340 0.807721 3 6 0 -0.102181 -2.124873 -0.014436 4 6 0 -0.829145 -2.978544 0.788563 5 1 0 -1.562065 -0.628004 1.781351 6 1 0 -1.639018 0.829503 0.708635 7 1 0 -0.755565 -4.051458 0.671901 8 1 0 -1.190070 -2.674693 1.766201 9 1 0 0.554433 -2.525602 -0.786284 10 1 0 0.117994 -0.119015 -0.767997 11 6 0 -2.780163 -2.590591 0.056601 12 1 0 -2.535860 -3.100841 -0.867054 13 6 0 -3.023419 -1.230709 0.067854 14 1 0 -2.977170 -0.654333 -0.848546 15 1 0 -3.185889 -3.235569 0.825632 16 1 0 -3.630891 -0.781297 0.843721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380033 0.000000 3 C 1.411433 2.425884 0.000000 4 C 2.425338 2.820061 1.379144 0.000000 5 H 2.158461 1.085762 2.756217 2.654776 0.000000 6 H 2.147102 1.082085 3.407790 3.894034 1.811344 7 H 3.407238 3.892921 2.147022 1.081744 3.688003 8 H 2.755184 2.653755 2.157886 1.085527 2.080276 9 H 2.153914 3.391182 1.089714 2.144665 3.830561 10 H 1.089584 2.145266 2.154019 3.390702 3.095294 11 C 3.054004 2.888957 2.719104 2.119610 2.882754 12 H 3.330867 3.554714 2.757221 2.380946 3.751966 13 C 2.715425 2.109659 3.056130 2.896409 2.331282 14 H 2.756518 2.375190 3.335234 3.563158 2.986565 15 H 3.866939 3.551541 3.383580 2.371008 3.217079 16 H 3.384789 2.367282 3.872134 3.560999 2.276552 6 7 8 9 10 6 H 0.000000 7 H 4.960405 0.000000 8 H 3.687735 1.811566 0.000000 9 H 4.278170 2.484077 3.095271 0.000000 10 H 2.483389 4.277912 3.829450 2.445910 0.000000 11 C 3.663932 2.571327 2.336280 3.440089 3.897175 12 H 4.328362 2.538012 2.987773 3.144414 3.992999 13 C 2.563520 3.669422 2.886285 3.899657 3.435548 14 H 2.533225 4.334484 3.756659 3.997217 3.142148 15 H 4.351012 2.568226 2.276521 4.134288 4.813337 16 H 2.565245 4.357864 3.223899 4.818346 4.134053 11 12 13 14 15 11 C 0.000000 12 H 1.083133 0.000000 13 C 1.381514 2.146895 0.000000 14 H 2.146439 2.486061 1.083576 0.000000 15 H 1.082598 1.818206 2.149439 3.083702 0.000000 16 H 2.148684 3.083200 1.083034 1.818581 2.494355 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 1.242518 0.735017 -0.284700 2 6 0 0.343240 1.416755 0.509671 3 6 0 1.277767 -0.675976 -0.285346 4 6 0 0.415925 -1.402369 0.509398 5 1 0 0.039258 1.039243 1.481246 6 1 0 0.204012 2.484404 0.401740 7 1 0 0.324986 -2.474525 0.398122 8 1 0 0.091507 -1.040376 1.480007 9 1 0 1.876282 -1.177945 -1.045137 10 1 0 1.815796 1.267216 -1.043192 11 6 0 -1.440757 -0.723093 -0.254841 12 1 0 -1.264181 -1.270709 -1.172509 13 6 0 -1.471629 0.658074 -0.252769 14 1 0 -1.323329 1.214648 -1.170576 15 1 0 -1.952559 -1.292996 0.510201 16 1 0 -2.014152 1.200598 0.511626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002182 3.8654789 2.4555388 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467743140 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000548 0.000606 0.013323 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112862788847 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 0.000019542 -0.000267614 -0.000004555 2 6 0.000125452 0.000105433 0.000098213 3 6 0.000130994 0.000502792 -0.000263057 4 6 -0.000385305 -0.000198306 0.000116991 5 1 -0.000026145 -0.000006486 -0.000050585 6 1 0.000004223 -0.000020675 0.000003329 7 1 0.000111314 -0.000045131 0.000071243 8 1 -0.000075670 -0.000052840 -0.000038169 9 1 -0.000003456 0.000013648 -0.000007779 10 1 -0.000005907 -0.000006300 -0.000006416 11 6 0.000200888 -0.000258953 0.000118298 12 1 0.000088228 0.000002296 -0.000028950 13 6 -0.000246646 0.000217885 -0.000106165 14 1 0.000037000 -0.000009992 0.000027819 15 1 -0.000059700 0.000022439 0.000044742 16 1 0.000085188 0.000001804 0.000025040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502792 RMS 0.000140576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397719 RMS 0.000060767 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08444 0.00169 0.00577 0.00801 0.00902 Eigenvalues --- 0.01143 0.01307 0.01487 0.01626 0.01870 Eigenvalues --- 0.02069 0.02253 0.02571 0.02673 0.03110 Eigenvalues --- 0.03344 0.03989 0.04237 0.04805 0.05424 Eigenvalues --- 0.05816 0.06199 0.06477 0.07990 0.09166 Eigenvalues --- 0.10747 0.10988 0.12079 0.21799 0.22689 Eigenvalues --- 0.25089 0.26078 0.26417 0.27095 0.27274 Eigenvalues --- 0.27358 0.27678 0.27912 0.39830 0.61479 Eigenvalues --- 0.62898 0.69481 Eigenvectors required to have negative eigenvalues: R6 R11 D1 D4 D18 1 0.54565 0.51530 -0.22324 -0.19767 0.19273 A17 D21 D46 D43 R2 1 0.17171 0.16741 -0.15562 0.15018 0.14009 RFO step: Lambda0=1.044563753D-07 Lambda=-5.46821107D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00290634 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60789 0.00002 0.00000 -0.00030 -0.00030 2.60759 R2 2.66722 -0.00024 0.00000 -0.00080 -0.00079 2.66643 R3 2.05902 0.00000 0.00000 0.00017 0.00017 2.05918 R4 2.05179 -0.00002 0.00000 -0.00041 -0.00041 2.05138 R5 2.04484 -0.00002 0.00000 -0.00028 -0.00028 2.04456 R6 3.98668 0.00006 0.00000 0.00889 0.00889 3.99557 R7 2.60620 0.00040 0.00000 0.00112 0.00112 2.60732 R8 2.05926 0.00000 0.00000 -0.00007 -0.00007 2.05919 R9 2.04420 0.00004 0.00000 0.00033 0.00033 2.04453 R10 2.05135 -0.00001 0.00000 -0.00003 -0.00003 2.05132 R11 4.00548 -0.00011 0.00000 -0.00923 -0.00923 3.99625 R12 4.40549 0.00000 0.00000 0.00174 0.00174 4.40723 R13 4.41493 -0.00005 0.00000 -0.00822 -0.00823 4.40670 R14 4.30200 -0.00003 0.00000 -0.00241 -0.00241 4.29959 R15 2.04682 0.00004 0.00000 0.00033 0.00033 2.04716 R16 2.61068 0.00025 0.00000 0.00047 0.00047 2.61115 R17 2.04581 0.00006 0.00000 0.00030 0.00030 2.04611 R18 2.04766 -0.00003 0.00000 -0.00046 -0.00046 2.04720 R19 2.04664 -0.00003 0.00000 -0.00046 -0.00046 2.04618 A1 2.10643 0.00007 0.00000 0.00061 0.00061 2.10704 A2 2.09701 -0.00003 0.00000 -0.00033 -0.00033 2.09669 A3 2.06557 -0.00003 0.00000 -0.00013 -0.00013 2.06544 A4 2.12440 0.00003 0.00000 0.00069 0.00069 2.12510 A5 2.11045 -0.00001 0.00000 0.00048 0.00048 2.11093 A6 1.74660 -0.00003 0.00000 -0.00194 -0.00194 1.74466 A7 1.97826 -0.00001 0.00000 0.00047 0.00047 1.97873 A8 1.78042 0.00001 0.00000 0.00102 0.00102 1.78144 A9 2.10675 0.00001 0.00000 0.00007 0.00007 2.10683 A10 2.06523 -0.00001 0.00000 0.00028 0.00028 2.06551 A11 2.09716 0.00001 0.00000 -0.00035 -0.00035 2.09682 A12 2.11214 0.00002 0.00000 -0.00089 -0.00090 2.11124 A13 2.12513 0.00000 0.00000 0.00043 0.00043 2.12556 A14 1.74247 -0.00004 0.00000 0.00109 0.00108 1.74355 A15 1.97944 -0.00003 0.00000 -0.00111 -0.00112 1.97833 A16 1.77920 0.00005 0.00000 0.00302 0.00302 1.78222 A17 1.42066 0.00000 0.00000 -0.00142 -0.00142 1.41924 A18 1.57144 -0.00001 0.00000 0.00173 0.00173 1.57318 A19 1.91710 -0.00001 0.00000 0.00041 0.00041 1.91751 A20 1.56141 0.00002 0.00000 0.00172 0.00173 1.56313 A21 2.04154 -0.00001 0.00000 0.00309 0.00310 2.04464 A22 1.72067 0.00001 0.00000 -0.00161 -0.00162 1.71905 A23 2.10641 -0.00002 0.00000 -0.00087 -0.00088 2.10554 A24 1.99285 0.00002 0.00000 0.00037 0.00037 1.99322 A25 2.11141 0.00001 0.00000 -0.00098 -0.00098 2.11044 A26 1.91862 -0.00001 0.00000 -0.00019 -0.00019 1.91843 A27 1.57446 -0.00002 0.00000 -0.00354 -0.00353 1.57092 A28 1.56651 0.00000 0.00000 -0.00180 -0.00180 1.56471 A29 1.72146 -0.00001 0.00000 0.00194 0.00194 1.72340 A30 2.04579 -0.00002 0.00000 -0.00432 -0.00432 2.04147 A31 1.28468 -0.00001 0.00000 -0.00341 -0.00341 1.28128 A32 2.10504 0.00001 0.00000 0.00067 0.00067 2.10570 A33 2.10954 0.00000 0.00000 0.00038 0.00038 2.10992 A34 1.99223 0.00001 0.00000 0.00124 0.00123 1.99347 D1 0.58830 -0.00005 0.00000 -0.00389 -0.00389 0.58441 D2 -2.97289 0.00000 0.00000 0.00093 0.00093 -2.97196 D3 -1.04158 -0.00001 0.00000 0.00101 0.00102 -1.04057 D4 -2.73636 -0.00004 0.00000 -0.00290 -0.00290 -2.73926 D5 -0.01437 0.00002 0.00000 0.00191 0.00191 -0.01246 D6 1.91694 0.00001 0.00000 0.00200 0.00200 1.91894 D7 -0.00191 0.00000 0.00000 0.00340 0.00340 0.00149 D8 2.96073 0.00003 0.00000 0.00339 0.00339 2.96413 D9 -2.96367 -0.00001 0.00000 0.00245 0.00245 -2.96121 D10 -0.00102 0.00002 0.00000 0.00245 0.00244 0.00142 D11 0.90888 0.00002 0.00000 -0.00465 -0.00465 0.90424 D12 -1.23586 0.00002 0.00000 -0.00380 -0.00380 -1.23966 D13 3.05510 0.00001 0.00000 -0.00505 -0.00505 3.05005 D14 3.08784 0.00001 0.00000 -0.00450 -0.00450 3.08333 D15 0.94309 0.00001 0.00000 -0.00365 -0.00365 0.93944 D16 -1.04913 0.00000 0.00000 -0.00490 -0.00490 -1.05404 D17 2.96693 0.00008 0.00000 0.00515 0.00515 2.97208 D18 -0.58358 0.00003 0.00000 0.00027 0.00027 -0.58331 D19 1.03935 0.00004 0.00000 0.00102 0.00102 1.04036 D20 0.00755 0.00005 0.00000 0.00509 0.00509 0.01264 D21 2.74022 0.00000 0.00000 0.00021 0.00021 2.74044 D22 -1.92004 0.00001 0.00000 0.00096 0.00096 -1.91908 D23 2.13956 -0.00003 0.00000 0.00277 0.00277 2.14233 D24 -1.38248 -0.00006 0.00000 -0.00175 -0.00175 -1.38424 D25 1.23581 0.00002 0.00000 -0.00434 -0.00434 1.23148 D26 -0.90877 0.00005 0.00000 -0.00423 -0.00422 -0.91300 D27 -3.05451 0.00003 0.00000 -0.00399 -0.00399 -3.05850 D28 -0.94296 0.00000 0.00000 -0.00486 -0.00486 -0.94782 D29 -3.08754 0.00003 0.00000 -0.00475 -0.00475 -3.09230 D30 1.04991 0.00001 0.00000 -0.00451 -0.00452 1.04539 D31 2.15182 0.00004 0.00000 -0.00290 -0.00290 2.14893 D32 -0.00003 0.00000 0.00000 0.00521 0.00521 0.00518 D33 -0.45727 0.00001 0.00000 0.00458 0.00459 -0.45269 D34 1.79158 -0.00002 0.00000 0.00094 0.00094 1.79252 D35 -1.78383 0.00002 0.00000 0.00743 0.00743 -1.77640 D36 0.45590 0.00002 0.00000 0.00532 0.00532 0.46123 D37 -0.00134 0.00002 0.00000 0.00469 0.00470 0.00336 D38 2.24752 -0.00001 0.00000 0.00105 0.00105 2.24856 D39 -1.32789 0.00003 0.00000 0.00754 0.00754 -1.32035 D40 -1.78748 0.00003 0.00000 0.00318 0.00318 -1.78430 D41 -2.24472 0.00004 0.00000 0.00255 0.00255 -2.24217 D42 0.00413 0.00001 0.00000 -0.00109 -0.00109 0.00304 D43 2.71191 0.00005 0.00000 0.00539 0.00540 2.71731 D44 1.77719 0.00002 0.00000 0.00720 0.00719 1.78439 D45 1.31995 0.00003 0.00000 0.00657 0.00657 1.32652 D46 -2.71438 0.00000 0.00000 0.00293 0.00292 -2.71146 D47 -0.00660 0.00004 0.00000 0.00941 0.00941 0.00281 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009477 0.001800 NO RMS Displacement 0.002907 0.001200 NO Predicted change in Energy=-2.681964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354188 -0.736089 -0.005319 2 6 0 -1.332769 -0.201683 0.807605 3 6 0 -0.103354 -2.124599 -0.014257 4 6 0 -0.832546 -2.977584 0.788465 5 1 0 -1.561285 -0.625063 1.780713 6 1 0 -1.636180 0.831979 0.707267 7 1 0 -0.755516 -4.050761 0.674874 8 1 0 -1.195019 -2.673263 1.765369 9 1 0 0.553941 -2.526640 -0.784791 10 1 0 0.118123 -0.120171 -0.770143 11 6 0 -2.778296 -2.592236 0.055237 12 1 0 -2.532773 -3.099135 -0.870143 13 6 0 -3.024722 -1.232701 0.069484 14 1 0 -2.978907 -0.653547 -0.844895 15 1 0 -3.186177 -3.239641 0.821307 16 1 0 -3.628996 -0.785424 0.848736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379875 0.000000 3 C 1.411013 2.425804 0.000000 4 C 2.425535 2.820677 1.379735 0.000000 5 H 2.158545 1.085546 2.756100 2.655178 0.000000 6 H 2.147119 1.081935 3.407566 3.894251 1.811316 7 H 3.407459 3.894386 2.147164 1.081917 3.688841 8 H 2.755898 2.654241 2.158664 1.085513 2.080747 9 H 2.153682 3.391287 1.089677 2.144956 3.830403 10 H 1.089673 2.144998 2.153636 3.390847 3.095511 11 C 3.053727 2.893156 2.716399 2.114724 2.885853 12 H 3.328385 3.556695 2.753968 2.378346 3.753913 13 C 2.717347 2.114362 3.055631 2.892608 2.332204 14 H 2.756965 2.375860 3.335080 3.560320 2.984004 15 H 3.869269 3.558722 3.383087 2.368402 3.224400 16 H 3.384702 2.369621 3.868888 3.553777 2.273703 6 7 8 9 10 6 H 0.000000 7 H 4.961629 0.000000 8 H 3.687943 1.811034 0.000000 9 H 4.278223 2.483595 3.095751 0.000000 10 H 2.483325 4.277950 3.830331 2.445659 0.000000 11 C 3.668081 2.569608 2.331927 3.437114 3.896357 12 H 4.329638 2.539943 2.986114 3.140516 3.988920 13 C 2.568603 3.668412 2.880808 3.900114 3.438047 14 H 2.533557 4.335231 3.751665 3.999138 3.143513 15 H 4.358163 2.566606 2.275247 4.132360 4.814790 16 H 2.570471 4.353107 3.213782 4.816348 4.135725 11 12 13 14 15 11 C 0.000000 12 H 1.083308 0.000000 13 C 1.381761 2.146739 0.000000 14 H 2.146858 2.486076 1.083332 0.000000 15 H 1.082757 1.818703 2.149212 3.083354 0.000000 16 H 2.148930 3.083749 1.082791 1.818898 2.493998 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 1.258203 0.708410 -0.285697 2 6 0 0.375971 1.411688 0.508735 3 6 0 1.262329 -0.702597 -0.284167 4 6 0 0.383016 -1.408979 0.510503 5 1 0 0.062126 1.041981 1.479933 6 1 0 0.259659 2.481712 0.398722 7 1 0 0.272806 -2.479898 0.403116 8 1 0 0.064564 -1.038765 1.479970 9 1 0 1.850785 -1.219056 -1.042050 10 1 0 1.842571 1.226586 -1.045561 11 6 0 -1.453913 -0.694728 -0.256044 12 1 0 -1.286822 -1.243561 -1.174967 13 6 0 -1.458851 0.687018 -0.252061 14 1 0 -1.298507 1.242478 -1.168228 15 1 0 -1.980382 -1.255163 0.506259 16 1 0 -1.987327 1.238809 0.515193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992206 3.8665541 2.4556523 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0487951089 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000417 0.000115 0.010553 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860747494 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 -0.000047750 0.000094494 0.000038268 2 6 0.000049448 -0.000056174 -0.000035103 3 6 0.000017747 -0.000012912 -0.000024847 4 6 -0.000063641 -0.000027851 0.000014579 5 1 0.000011204 0.000002162 0.000011838 6 1 -0.000011939 -0.000009413 0.000004532 7 1 -0.000010121 0.000000872 -0.000027848 8 1 0.000050916 0.000014912 0.000046548 9 1 -0.000000496 -0.000001044 -0.000002302 10 1 0.000011048 0.000002955 0.000005998 11 6 0.000034188 -0.000039130 0.000010318 12 1 -0.000015240 -0.000022223 -0.000012921 13 6 0.000022944 0.000042636 -0.000025992 14 1 -0.000005867 0.000003060 -0.000004009 15 1 -0.000010877 0.000001453 0.000018878 16 1 -0.000031565 0.000006202 -0.000017936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094494 RMS 0.000029159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065243 RMS 0.000013943 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08313 0.00258 0.00569 0.00784 0.00869 Eigenvalues --- 0.01146 0.01307 0.01493 0.01623 0.01867 Eigenvalues --- 0.02067 0.02271 0.02576 0.02664 0.03114 Eigenvalues --- 0.03344 0.03993 0.04237 0.04804 0.05423 Eigenvalues --- 0.05816 0.06188 0.06473 0.07990 0.09174 Eigenvalues --- 0.10752 0.10989 0.12081 0.21800 0.22690 Eigenvalues --- 0.25086 0.26078 0.26418 0.27095 0.27273 Eigenvalues --- 0.27358 0.27677 0.27911 0.39927 0.61471 Eigenvalues --- 0.62900 0.69477 Eigenvectors required to have negative eigenvalues: R6 R11 D1 D4 D18 1 0.54388 0.51847 -0.22393 -0.19586 0.19366 A17 D21 D46 D43 R2 1 0.17240 0.16579 -0.15563 0.14822 0.13659 RFO step: Lambda0=9.934911407D-09 Lambda=-7.72962576D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134601 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60759 -0.00007 0.00000 -0.00010 -0.00010 2.60748 R2 2.66643 0.00005 0.00000 0.00019 0.00019 2.66662 R3 2.05918 0.00000 0.00000 -0.00003 -0.00003 2.05915 R4 2.05138 0.00000 0.00000 0.00003 0.00003 2.05142 R5 2.04456 -0.00001 0.00000 0.00000 0.00000 2.04456 R6 3.99557 0.00000 0.00000 0.00009 0.00009 3.99566 R7 2.60732 0.00004 0.00000 0.00000 0.00000 2.60732 R8 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R9 2.04453 0.00000 0.00000 -0.00004 -0.00004 2.04449 R10 2.05132 0.00001 0.00000 0.00010 0.00010 2.05142 R11 3.99625 -0.00004 0.00000 0.00044 0.00044 3.99669 R12 4.40723 0.00001 0.00000 0.00079 0.00079 4.40802 R13 4.40670 0.00002 0.00000 0.00279 0.00279 4.40949 R14 4.29959 0.00002 0.00000 0.00264 0.00264 4.30224 R15 2.04716 0.00002 0.00000 0.00001 0.00001 2.04716 R16 2.61115 0.00004 0.00000 -0.00001 -0.00001 2.61114 R17 2.04611 0.00001 0.00000 0.00002 0.00002 2.04614 R18 2.04720 0.00000 0.00000 0.00003 0.00003 2.04723 R19 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A1 2.10704 -0.00001 0.00000 -0.00029 -0.00029 2.10675 A2 2.09669 0.00000 0.00000 0.00019 0.00019 2.09688 A3 2.06544 0.00000 0.00000 0.00008 0.00008 2.06552 A4 2.12510 0.00000 0.00000 -0.00006 -0.00006 2.12503 A5 2.11093 -0.00001 0.00000 0.00012 0.00012 2.11105 A6 1.74466 0.00001 0.00000 -0.00023 -0.00023 1.74443 A7 1.97873 0.00000 0.00000 -0.00008 -0.00008 1.97865 A8 1.78144 -0.00001 0.00000 -0.00008 -0.00008 1.78136 A9 2.10683 -0.00001 0.00000 -0.00005 -0.00005 2.10677 A10 2.06551 0.00000 0.00000 -0.00004 -0.00004 2.06547 A11 2.09682 0.00000 0.00000 0.00007 0.00007 2.09689 A12 2.11124 0.00001 0.00000 0.00006 0.00006 2.11130 A13 2.12556 -0.00002 0.00000 -0.00036 -0.00036 2.12520 A14 1.74355 -0.00001 0.00000 -0.00005 -0.00005 1.74350 A15 1.97833 0.00001 0.00000 0.00030 0.00030 1.97863 A16 1.78222 -0.00002 0.00000 -0.00121 -0.00121 1.78102 A17 1.41924 -0.00002 0.00000 -0.00045 -0.00045 1.41879 A18 1.57318 0.00000 0.00000 -0.00081 -0.00081 1.57237 A19 1.91751 0.00000 0.00000 0.00008 0.00008 1.91759 A20 1.56313 0.00000 0.00000 0.00061 0.00061 1.56374 A21 2.04464 0.00000 0.00000 -0.00125 -0.00125 2.04338 A22 1.71905 0.00000 0.00000 0.00094 0.00093 1.71999 A23 2.10554 0.00000 0.00000 0.00017 0.00017 2.10571 A24 1.99322 0.00000 0.00000 -0.00002 -0.00002 1.99319 A25 2.11044 -0.00001 0.00000 -0.00010 -0.00010 2.11034 A26 1.91843 -0.00001 0.00000 -0.00028 -0.00028 1.91814 A27 1.57092 0.00001 0.00000 0.00072 0.00072 1.57164 A28 1.56471 0.00001 0.00000 -0.00041 -0.00041 1.56430 A29 1.72340 -0.00002 0.00000 -0.00130 -0.00130 1.72209 A30 2.04147 0.00001 0.00000 0.00091 0.00091 2.04238 A31 1.28128 0.00001 0.00000 0.00064 0.00064 1.28192 A32 2.10570 0.00001 0.00000 0.00001 0.00001 2.10572 A33 2.10992 -0.00001 0.00000 0.00013 0.00013 2.11004 A34 1.99347 -0.00001 0.00000 -0.00015 -0.00015 1.99331 D1 0.58441 0.00001 0.00000 0.00037 0.00037 0.58479 D2 -2.97196 0.00001 0.00000 0.00029 0.00029 -2.97168 D3 -1.04057 0.00000 0.00000 0.00008 0.00008 -1.04048 D4 -2.73926 0.00001 0.00000 0.00031 0.00031 -2.73896 D5 -0.01246 0.00000 0.00000 0.00022 0.00022 -0.01224 D6 1.91894 0.00000 0.00000 0.00002 0.00002 1.91896 D7 0.00149 -0.00001 0.00000 -0.00149 -0.00149 -0.00001 D8 2.96413 -0.00001 0.00000 -0.00159 -0.00159 2.96253 D9 -2.96121 -0.00001 0.00000 -0.00144 -0.00144 -2.96265 D10 0.00142 -0.00001 0.00000 -0.00154 -0.00154 -0.00011 D11 0.90424 0.00002 0.00000 0.00260 0.00260 0.90684 D12 -1.23966 0.00001 0.00000 0.00234 0.00234 -1.23732 D13 3.05005 0.00002 0.00000 0.00250 0.00250 3.05255 D14 3.08333 0.00002 0.00000 0.00262 0.00262 3.08595 D15 0.93944 0.00000 0.00000 0.00236 0.00236 0.94180 D16 -1.05404 0.00001 0.00000 0.00251 0.00251 -1.05152 D17 2.97208 -0.00001 0.00000 -0.00074 -0.00074 2.97134 D18 -0.58331 -0.00001 0.00000 -0.00065 -0.00065 -0.58396 D19 1.04036 0.00001 0.00000 0.00077 0.00077 1.04113 D20 0.01264 -0.00001 0.00000 -0.00062 -0.00062 0.01202 D21 2.74044 -0.00001 0.00000 -0.00053 -0.00053 2.73991 D22 -1.91908 0.00001 0.00000 0.00088 0.00088 -1.91819 D23 2.14233 0.00001 0.00000 -0.00002 -0.00002 2.14232 D24 -1.38424 0.00001 0.00000 0.00003 0.00003 -1.38421 D25 1.23148 0.00001 0.00000 0.00178 0.00178 1.23326 D26 -0.91300 0.00001 0.00000 0.00193 0.00193 -0.91107 D27 -3.05850 0.00002 0.00000 0.00176 0.00176 -3.05673 D28 -0.94782 0.00001 0.00000 0.00217 0.00217 -0.94565 D29 -3.09230 0.00001 0.00000 0.00232 0.00232 -3.08998 D30 1.04539 0.00002 0.00000 0.00216 0.00215 1.04755 D31 2.14893 0.00000 0.00000 0.00187 0.00187 2.15080 D32 0.00518 0.00000 0.00000 -0.00273 -0.00273 0.00245 D33 -0.45269 0.00000 0.00000 -0.00209 -0.00209 -0.45478 D34 1.79252 0.00000 0.00000 -0.00201 -0.00201 1.79051 D35 -1.77640 -0.00001 0.00000 -0.00208 -0.00208 -1.77848 D36 0.46123 0.00000 0.00000 -0.00259 -0.00259 0.45863 D37 0.00336 0.00000 0.00000 -0.00195 -0.00195 0.00140 D38 2.24856 0.00000 0.00000 -0.00187 -0.00187 2.24670 D39 -1.32035 -0.00001 0.00000 -0.00194 -0.00194 -1.32230 D40 -1.78430 -0.00001 0.00000 -0.00185 -0.00185 -1.78615 D41 -2.24217 0.00000 0.00000 -0.00121 -0.00121 -2.24338 D42 0.00304 0.00000 0.00000 -0.00112 -0.00112 0.00191 D43 2.71731 -0.00001 0.00000 -0.00120 -0.00120 2.71611 D44 1.78439 -0.00001 0.00000 -0.00196 -0.00196 1.78243 D45 1.32652 0.00000 0.00000 -0.00132 -0.00132 1.32520 D46 -2.71146 0.00000 0.00000 -0.00124 -0.00124 -2.71269 D47 0.00281 -0.00001 0.00000 -0.00131 -0.00131 0.00150 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004819 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-3.815110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354147 -0.735656 -0.004811 2 6 0 -1.332977 -0.202075 0.808264 3 6 0 -0.103614 -2.124318 -0.014792 4 6 0 -0.832178 -2.977531 0.788257 5 1 0 -1.561581 -0.626286 1.781009 6 1 0 -1.636600 0.831606 0.708783 7 1 0 -0.756104 -4.050644 0.673620 8 1 0 -1.192887 -2.673460 1.765951 9 1 0 0.552692 -2.526046 -0.786320 10 1 0 0.118525 -0.119163 -0.768923 11 6 0 -2.778606 -2.592348 0.056072 12 1 0 -2.533326 -3.100927 -0.868455 13 6 0 -3.024416 -1.232686 0.068257 14 1 0 -2.977353 -0.654741 -0.846842 15 1 0 -3.186722 -3.238307 0.823252 16 1 0 -3.629370 -0.783978 0.846185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379822 0.000000 3 C 1.411115 2.425649 0.000000 4 C 2.425587 2.820347 1.379734 0.000000 5 H 2.158474 1.085563 2.755842 2.654419 0.000000 6 H 2.147140 1.081933 3.407505 3.893961 1.811282 7 H 3.407489 3.893892 2.147181 1.081897 3.687998 8 H 2.755751 2.654154 2.158499 1.085567 2.080165 9 H 2.153743 3.391060 1.089669 2.144993 3.830198 10 H 1.089656 2.145053 2.153765 3.391005 3.095494 11 C 3.054343 2.892929 2.716551 2.114957 2.884780 12 H 3.330046 3.557466 2.754270 2.377778 3.753371 13 C 2.717115 2.114411 3.054993 2.892886 2.332622 14 H 2.756224 2.376605 3.333216 3.559589 2.985099 15 H 3.869422 3.557429 3.383614 2.369200 3.221962 16 H 3.384319 2.369276 3.868947 3.555182 2.274756 6 7 8 9 10 6 H 0.000000 7 H 4.961136 0.000000 8 H 3.687814 1.811243 0.000000 9 H 4.278102 2.483701 3.095620 0.000000 10 H 2.483553 4.278136 3.830120 2.445790 0.000000 11 C 3.667924 2.568756 2.333403 3.436796 3.897515 12 H 4.330890 2.537416 2.986570 3.140182 3.991633 13 C 2.568581 3.667777 2.883139 3.898562 3.437860 14 H 2.535116 4.333348 3.753162 3.995830 3.142829 15 H 4.356624 2.567136 2.276645 4.132948 4.815469 16 H 2.569071 4.353912 3.217540 4.815550 4.134885 11 12 13 14 15 11 C 0.000000 12 H 1.083312 0.000000 13 C 1.381756 2.146840 0.000000 14 H 2.146875 2.486252 1.083347 0.000000 15 H 1.082768 1.818701 2.149157 3.083482 0.000000 16 H 2.149019 3.083757 1.082812 1.818837 2.494032 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 1.259359 0.706854 -0.285408 2 6 0 0.377936 1.410752 0.509280 3 6 0 1.261007 -0.704260 -0.284875 4 6 0 0.381301 -1.409593 0.510291 5 1 0 0.063442 1.040758 1.480179 6 1 0 0.263037 2.481011 0.400098 7 1 0 0.268513 -2.480121 0.401900 8 1 0 0.065244 -1.039406 1.480613 9 1 0 1.847650 -1.221178 -1.043838 10 1 0 1.844856 1.224610 -1.044665 11 6 0 -1.455355 -0.692580 -0.254973 12 1 0 -1.289795 -1.243307 -1.173043 13 6 0 -1.457506 0.689174 -0.253092 14 1 0 -1.295419 1.242936 -1.169997 15 1 0 -1.982564 -1.250703 0.508530 16 1 0 -1.985415 1.243323 0.512880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992700 3.8663120 2.4558296 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0483725460 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000056 0.000745 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860321996 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 -0.000017630 -0.000007711 0.000014789 2 6 0.000040444 -0.000000677 -0.000002388 3 6 0.000021294 0.000039564 -0.000017573 4 6 -0.000057211 -0.000019356 -0.000004558 5 1 -0.000010317 -0.000000521 0.000001149 6 1 -0.000004313 -0.000005475 0.000000728 7 1 0.000019814 -0.000007601 0.000002721 8 1 -0.000004249 -0.000005716 -0.000006527 9 1 0.000004894 0.000000874 0.000003486 10 1 -0.000003601 -0.000002204 -0.000003832 11 6 0.000033291 -0.000004356 0.000025049 12 1 -0.000018816 -0.000008027 -0.000013033 13 6 0.000004981 0.000022101 -0.000006788 14 1 0.000002415 -0.000001405 0.000004335 15 1 0.000006748 0.000004984 0.000017597 16 1 -0.000017745 -0.000004474 -0.000015155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057211 RMS 0.000016380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033193 RMS 0.000006457 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08313 0.00118 0.00646 0.00756 0.00832 Eigenvalues --- 0.01167 0.01309 0.01497 0.01623 0.01875 Eigenvalues --- 0.02062 0.02284 0.02575 0.02671 0.03107 Eigenvalues --- 0.03316 0.03991 0.04238 0.04805 0.05424 Eigenvalues --- 0.05813 0.06201 0.06470 0.07985 0.09178 Eigenvalues --- 0.10750 0.10988 0.12080 0.21798 0.22689 Eigenvalues --- 0.25086 0.26078 0.26418 0.27095 0.27272 Eigenvalues --- 0.27357 0.27677 0.27908 0.39890 0.61436 Eigenvalues --- 0.62894 0.69485 Eigenvectors required to have negative eigenvalues: R6 R11 D1 D4 D18 1 0.54158 0.52102 -0.22364 -0.19541 0.19463 A17 D21 D46 D43 R2 1 0.17377 0.16644 -0.15467 0.14827 0.13620 RFO step: Lambda0=1.076210829D-09 Lambda=-3.60365167D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148983 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60748 -0.00002 0.00000 -0.00007 -0.00007 2.60741 R2 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R3 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R4 2.05142 0.00000 0.00000 0.00005 0.00005 2.05147 R5 2.04456 0.00000 0.00000 0.00002 0.00002 2.04458 R6 3.99566 0.00001 0.00000 -0.00050 -0.00050 3.99516 R7 2.60732 0.00003 0.00000 -0.00010 -0.00010 2.60722 R8 2.05918 0.00000 0.00000 0.00002 0.00002 2.05920 R9 2.04449 0.00001 0.00000 0.00003 0.00003 2.04452 R10 2.05142 0.00000 0.00000 -0.00008 -0.00007 2.05135 R11 3.99669 -0.00001 0.00000 0.00069 0.00069 3.99738 R12 4.40802 0.00000 0.00000 0.00058 0.00058 4.40859 R13 4.40949 -0.00001 0.00000 -0.00141 -0.00142 4.40808 R14 4.30224 -0.00001 0.00000 -0.00306 -0.00306 4.29917 R15 2.04716 0.00001 0.00000 0.00001 0.00001 2.04718 R16 2.61114 0.00001 0.00000 -0.00008 -0.00008 2.61106 R17 2.04614 0.00001 0.00000 0.00003 0.00003 2.04616 R18 2.04723 0.00000 0.00000 0.00002 0.00002 2.04725 R19 2.04622 0.00000 0.00000 0.00002 0.00002 2.04624 A1 2.10675 0.00001 0.00000 0.00012 0.00012 2.10687 A2 2.09688 0.00000 0.00000 -0.00005 -0.00004 2.09683 A3 2.06552 -0.00001 0.00000 -0.00008 -0.00008 2.06544 A4 2.12503 0.00001 0.00000 0.00010 0.00010 2.12513 A5 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A6 1.74443 0.00000 0.00000 -0.00030 -0.00030 1.74413 A7 1.97865 -0.00001 0.00000 -0.00013 -0.00013 1.97852 A8 1.78136 0.00000 0.00000 -0.00026 -0.00026 1.78110 A9 2.10677 0.00000 0.00000 0.00010 0.00010 2.10687 A10 2.06547 0.00000 0.00000 -0.00005 -0.00005 2.06542 A11 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09687 A12 2.11130 0.00000 0.00000 -0.00015 -0.00015 2.11115 A13 2.12520 0.00000 0.00000 0.00003 0.00003 2.12524 A14 1.74350 0.00000 0.00000 0.00064 0.00064 1.74415 A15 1.97863 0.00000 0.00000 0.00001 0.00001 1.97865 A16 1.78102 0.00001 0.00000 0.00062 0.00062 1.78164 A17 1.41879 0.00000 0.00000 0.00211 0.00211 1.42090 A18 1.57237 0.00000 0.00000 -0.00069 -0.00069 1.57168 A19 1.91759 0.00000 0.00000 0.00037 0.00037 1.91795 A20 1.56374 0.00000 0.00000 0.00039 0.00039 1.56413 A21 2.04338 0.00000 0.00000 -0.00091 -0.00091 2.04247 A22 1.71999 0.00000 0.00000 0.00161 0.00161 1.72160 A23 2.10571 0.00000 0.00000 0.00005 0.00005 2.10576 A24 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A25 2.11034 0.00000 0.00000 -0.00009 -0.00009 2.11025 A26 1.91814 -0.00001 0.00000 -0.00026 -0.00026 1.91788 A27 1.57164 0.00000 0.00000 0.00103 0.00103 1.57268 A28 1.56430 0.00001 0.00000 -0.00020 -0.00020 1.56410 A29 1.72209 0.00000 0.00000 -0.00132 -0.00132 1.72077 A30 2.04238 0.00000 0.00000 0.00126 0.00126 2.04364 A31 1.28192 0.00000 0.00000 0.00085 0.00085 1.28277 A32 2.10572 0.00000 0.00000 -0.00011 -0.00011 2.10560 A33 2.11004 0.00000 0.00000 0.00007 0.00007 2.11012 A34 1.99331 0.00000 0.00000 -0.00019 -0.00019 1.99312 D1 0.58479 0.00000 0.00000 -0.00022 -0.00022 0.58456 D2 -2.97168 0.00000 0.00000 -0.00019 -0.00019 -2.97186 D3 -1.04048 0.00000 0.00000 -0.00070 -0.00070 -1.04118 D4 -2.73896 0.00000 0.00000 -0.00026 -0.00026 -2.73922 D5 -0.01224 0.00000 0.00000 -0.00023 -0.00023 -0.01246 D6 1.91896 0.00000 0.00000 -0.00074 -0.00074 1.91822 D7 -0.00001 0.00000 0.00000 0.00026 0.00026 0.00025 D8 2.96253 0.00000 0.00000 0.00036 0.00036 2.96290 D9 -2.96265 0.00000 0.00000 0.00029 0.00029 -2.96236 D10 -0.00011 0.00000 0.00000 0.00040 0.00040 0.00029 D11 0.90684 0.00000 0.00000 0.00284 0.00284 0.90968 D12 -1.23732 0.00000 0.00000 0.00258 0.00258 -1.23474 D13 3.05255 0.00000 0.00000 0.00278 0.00278 3.05533 D14 3.08595 0.00000 0.00000 0.00269 0.00269 3.08864 D15 0.94180 0.00000 0.00000 0.00243 0.00243 0.94422 D16 -1.05152 0.00000 0.00000 0.00263 0.00263 -1.04890 D17 2.97134 0.00001 0.00000 -0.00006 -0.00006 2.97128 D18 -0.58396 0.00000 0.00000 -0.00035 -0.00035 -0.58431 D19 1.04113 0.00000 0.00000 -0.00122 -0.00123 1.03990 D20 0.01202 0.00001 0.00000 -0.00017 -0.00017 0.01185 D21 2.73991 -0.00001 0.00000 -0.00046 -0.00046 2.73945 D22 -1.91819 0.00000 0.00000 -0.00133 -0.00133 -1.91952 D23 2.14232 0.00000 0.00000 -0.00070 -0.00070 2.14162 D24 -1.38421 -0.00001 0.00000 -0.00100 -0.00100 -1.38521 D25 1.23326 0.00001 0.00000 0.00320 0.00320 1.23646 D26 -0.91107 0.00001 0.00000 0.00335 0.00335 -0.90772 D27 -3.05673 0.00001 0.00000 0.00320 0.00320 -3.05354 D28 -0.94565 0.00000 0.00000 0.00289 0.00289 -0.94276 D29 -3.08998 0.00001 0.00000 0.00304 0.00304 -3.08694 D30 1.04755 0.00000 0.00000 0.00289 0.00288 1.05043 D31 2.15080 0.00000 0.00000 0.00308 0.00308 2.15388 D32 0.00245 0.00000 0.00000 -0.00353 -0.00353 -0.00108 D33 -0.45478 0.00000 0.00000 -0.00291 -0.00291 -0.45769 D34 1.79051 0.00000 0.00000 -0.00246 -0.00246 1.78806 D35 -1.77848 -0.00001 0.00000 -0.00313 -0.00313 -1.78161 D36 0.45863 0.00000 0.00000 -0.00270 -0.00270 0.45593 D37 0.00140 0.00000 0.00000 -0.00208 -0.00208 -0.00068 D38 2.24670 0.00000 0.00000 -0.00163 -0.00163 2.24506 D39 -1.32230 -0.00001 0.00000 -0.00231 -0.00231 -1.32461 D40 -1.78615 -0.00001 0.00000 -0.00293 -0.00293 -1.78908 D41 -2.24338 -0.00001 0.00000 -0.00231 -0.00231 -2.24569 D42 0.00191 -0.00001 0.00000 -0.00186 -0.00186 0.00005 D43 2.71611 -0.00001 0.00000 -0.00254 -0.00254 2.71357 D44 1.78243 0.00000 0.00000 -0.00282 -0.00282 1.77961 D45 1.32520 0.00000 0.00000 -0.00220 -0.00220 1.32300 D46 -2.71269 0.00000 0.00000 -0.00175 -0.00175 -2.71444 D47 0.00150 -0.00001 0.00000 -0.00242 -0.00242 -0.00093 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005530 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-1.796566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354305 -0.735440 -0.004349 2 6 0 -1.333245 -0.202480 0.808935 3 6 0 -0.103291 -2.124004 -0.015048 4 6 0 -0.831655 -2.977989 0.787273 5 1 0 -1.561958 -0.627231 1.781449 6 1 0 -1.637055 0.831214 0.710059 7 1 0 -0.755049 -4.050994 0.671826 8 1 0 -1.192440 -2.674827 1.765177 9 1 0 0.553432 -2.525011 -0.786611 10 1 0 0.118156 -0.118460 -0.768214 11 6 0 -2.779202 -2.592126 0.057366 12 1 0 -2.535187 -3.102693 -0.866409 13 6 0 -3.024065 -1.232316 0.067194 14 1 0 -2.975805 -0.655948 -0.848850 15 1 0 -3.187129 -3.236285 0.826179 16 1 0 -3.629867 -0.781968 0.843531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379783 0.000000 3 C 1.411110 2.425693 0.000000 4 C 2.425603 2.820551 1.379683 0.000000 5 H 2.158521 1.085591 2.755983 2.654768 0.000000 6 H 2.147145 1.081943 3.407569 3.894182 1.811237 7 H 3.407448 3.894120 2.147062 1.081914 3.688431 8 H 2.755887 2.654567 2.158438 1.085527 2.080735 9 H 2.153714 3.391087 1.089680 2.144940 3.830324 10 H 1.089667 2.144999 2.153718 3.390956 3.095547 11 C 3.054705 2.892414 2.717515 2.115324 2.883567 12 H 3.332158 3.558465 2.756224 2.377443 3.753164 13 C 2.716546 2.114146 3.054962 2.893535 2.332928 14 H 2.755315 2.377370 3.331929 3.558953 2.986346 15 H 3.868965 3.555440 3.384508 2.369913 3.218833 16 H 3.383840 2.368855 3.869749 3.557480 2.275935 6 7 8 9 10 6 H 0.000000 7 H 4.961386 0.000000 8 H 3.688262 1.811233 0.000000 9 H 4.278142 2.483503 3.095503 0.000000 10 H 2.483533 4.277970 3.830241 2.445668 0.000000 11 C 3.667393 2.569640 2.332653 3.438496 3.898114 12 H 4.332149 2.536599 2.985177 3.143192 3.994436 13 C 2.568118 3.668645 2.884238 3.898529 3.436878 14 H 2.536553 4.332499 3.753585 3.994093 3.141336 15 H 4.354396 2.569550 2.275024 4.135070 4.815374 16 H 2.567386 4.356672 3.220775 4.816176 4.133478 11 12 13 14 15 11 C 0.000000 12 H 1.083319 0.000000 13 C 1.381716 2.146841 0.000000 14 H 2.146781 2.486164 1.083359 0.000000 15 H 1.082782 1.818716 2.149078 3.083588 0.000000 16 H 2.149037 3.083501 1.082824 1.818745 2.493991 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 1.257585 0.709966 -0.284949 2 6 0 0.374308 1.411255 0.509920 3 6 0 1.262985 -0.701133 -0.285102 4 6 0 0.384962 -1.409276 0.509336 5 1 0 0.060447 1.040040 1.480589 6 1 0 0.256755 2.481296 0.401319 7 1 0 0.275196 -2.480056 0.400158 8 1 0 0.067796 -1.040682 1.479858 9 1 0 1.851369 -1.216074 -1.044076 10 1 0 1.841779 1.229575 -1.043961 11 6 0 -1.454343 -0.695626 -0.253722 12 1 0 -1.289098 -1.247718 -1.171039 13 6 0 -1.458681 0.686082 -0.254207 14 1 0 -1.296932 1.238433 -1.172037 15 1 0 -1.979805 -1.253197 0.511405 16 1 0 -1.988405 1.240778 0.510132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992916 3.8660046 2.4555093 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0461725326 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000057 0.000004 -0.001155 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860242932 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 0.000017275 0.000002762 -0.000000742 2 6 -0.000008743 0.000012960 0.000012448 3 6 0.000010188 0.000033897 -0.000048801 4 6 -0.000028377 -0.000030036 0.000045174 5 1 -0.000005684 -0.000004291 -0.000014393 6 1 0.000005208 -0.000001980 -0.000001772 7 1 -0.000009835 -0.000000207 -0.000001516 8 1 -0.000005010 -0.000000477 0.000013770 9 1 -0.000004690 0.000000386 -0.000005123 10 1 0.000002088 0.000000504 0.000000067 11 6 0.000009584 -0.000055623 -0.000020811 12 1 0.000013281 -0.000001785 0.000001064 13 6 -0.000023543 0.000037023 0.000003473 14 1 0.000008246 0.000004579 0.000006171 15 1 0.000010337 0.000004094 0.000006623 16 1 0.000009674 -0.000001805 0.000004368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055623 RMS 0.000017616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058730 RMS 0.000009125 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08319 0.00151 0.00657 0.00689 0.00839 Eigenvalues --- 0.01166 0.01298 0.01530 0.01624 0.01871 Eigenvalues --- 0.02054 0.02302 0.02557 0.02677 0.03091 Eigenvalues --- 0.03303 0.03993 0.04238 0.04804 0.05424 Eigenvalues --- 0.05814 0.06207 0.06470 0.07978 0.09187 Eigenvalues --- 0.10749 0.10988 0.12080 0.21799 0.22690 Eigenvalues --- 0.25087 0.26078 0.26418 0.27095 0.27272 Eigenvalues --- 0.27356 0.27676 0.27901 0.39860 0.61404 Eigenvalues --- 0.62890 0.69448 Eigenvectors required to have negative eigenvalues: R6 R11 D1 D18 D4 1 0.53757 0.52518 -0.22150 0.19566 -0.19350 A17 D21 D46 D43 R2 1 0.17221 0.16733 -0.15302 0.14968 0.13658 RFO step: Lambda0=2.901367993D-09 Lambda=-1.44486360D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047337 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R2 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66660 R3 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R4 2.05147 0.00000 0.00000 -0.00006 -0.00006 2.05141 R5 2.04458 0.00000 0.00000 -0.00004 -0.00004 2.04453 R6 3.99516 0.00000 0.00000 0.00117 0.00117 3.99632 R7 2.60722 0.00006 0.00000 0.00016 0.00016 2.60739 R8 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R9 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R10 2.05135 0.00001 0.00000 0.00007 0.00007 2.05142 R11 3.99738 -0.00002 0.00000 -0.00124 -0.00124 3.99615 R12 4.40859 -0.00001 0.00000 -0.00037 -0.00037 4.40822 R13 4.40808 0.00001 0.00000 0.00044 0.00044 4.40852 R14 4.29917 0.00000 0.00000 0.00059 0.00059 4.29976 R15 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R16 2.61106 0.00005 0.00000 0.00008 0.00008 2.61114 R17 2.04616 0.00000 0.00000 0.00002 0.00002 2.04618 R18 2.04725 0.00000 0.00000 -0.00006 -0.00006 2.04719 R19 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 A1 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10684 A2 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A3 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A4 2.12513 0.00000 0.00000 0.00007 0.00007 2.12521 A5 2.11110 0.00000 0.00000 0.00004 0.00004 2.11114 A6 1.74413 0.00000 0.00000 -0.00018 -0.00018 1.74396 A7 1.97852 0.00000 0.00000 0.00009 0.00009 1.97862 A8 1.78110 0.00001 0.00000 0.00039 0.00039 1.78149 A9 2.10687 0.00000 0.00000 0.00000 0.00000 2.10687 A10 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A11 2.09687 0.00000 0.00000 -0.00003 -0.00003 2.09684 A12 2.11115 0.00001 0.00000 -0.00004 -0.00004 2.11111 A13 2.12524 0.00000 0.00000 -0.00002 -0.00002 2.12522 A14 1.74415 -0.00001 0.00000 -0.00017 -0.00017 1.74398 A15 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A16 1.78164 -0.00001 0.00000 -0.00038 -0.00038 1.78126 A17 1.42090 -0.00001 0.00000 -0.00099 -0.00099 1.41991 A18 1.57168 0.00000 0.00000 0.00041 0.00041 1.57210 A19 1.91795 0.00000 0.00000 -0.00004 -0.00004 1.91792 A20 1.56413 0.00000 0.00000 -0.00016 -0.00016 1.56397 A21 2.04247 0.00000 0.00000 0.00047 0.00047 2.04294 A22 1.72160 0.00000 0.00000 -0.00037 -0.00037 1.72123 A23 2.10576 0.00000 0.00000 -0.00001 -0.00001 2.10574 A24 1.99319 0.00000 0.00000 0.00007 0.00007 1.99326 A25 2.11025 0.00000 0.00000 -0.00013 -0.00013 2.11011 A26 1.91788 0.00000 0.00000 0.00001 0.00001 1.91790 A27 1.57268 -0.00001 0.00000 -0.00057 -0.00057 1.57211 A28 1.56410 0.00000 0.00000 -0.00018 -0.00018 1.56393 A29 1.72077 0.00000 0.00000 0.00026 0.00026 1.72104 A30 2.04364 -0.00001 0.00000 -0.00061 -0.00062 2.04302 A31 1.28277 0.00000 0.00000 -0.00043 -0.00043 1.28234 A32 2.10560 0.00001 0.00000 0.00014 0.00014 2.10575 A33 2.11012 0.00000 0.00000 0.00002 0.00002 2.11013 A34 1.99312 0.00000 0.00000 0.00014 0.00014 1.99326 D1 0.58456 0.00000 0.00000 -0.00037 -0.00037 0.58419 D2 -2.97186 0.00000 0.00000 0.00023 0.00023 -2.97163 D3 -1.04118 0.00000 0.00000 0.00061 0.00061 -1.04058 D4 -2.73922 -0.00001 0.00000 -0.00033 -0.00033 -2.73955 D5 -0.01246 0.00000 0.00000 0.00027 0.00027 -0.01219 D6 1.91822 0.00000 0.00000 0.00065 0.00065 1.91886 D7 0.00025 -0.00001 0.00000 -0.00048 -0.00048 -0.00022 D8 2.96290 0.00000 0.00000 -0.00049 -0.00049 2.96240 D9 -2.96236 -0.00001 0.00000 -0.00052 -0.00052 -2.96287 D10 0.00029 0.00000 0.00000 -0.00053 -0.00053 -0.00025 D11 0.90968 0.00001 0.00000 -0.00068 -0.00068 0.90900 D12 -1.23474 0.00000 0.00000 -0.00059 -0.00059 -1.23533 D13 3.05533 0.00000 0.00000 -0.00073 -0.00073 3.05459 D14 3.08864 0.00000 0.00000 -0.00057 -0.00057 3.08808 D15 0.94422 0.00000 0.00000 -0.00048 -0.00048 0.94375 D16 -1.04890 0.00000 0.00000 -0.00062 -0.00062 -1.04951 D17 2.97128 0.00000 0.00000 0.00032 0.00032 2.97160 D18 -0.58431 0.00001 0.00000 0.00007 0.00007 -0.58424 D19 1.03990 0.00002 0.00000 0.00093 0.00093 1.04084 D20 0.01185 -0.00001 0.00000 0.00034 0.00034 0.01219 D21 2.73945 0.00000 0.00000 0.00008 0.00008 2.73953 D22 -1.91952 0.00001 0.00000 0.00094 0.00094 -1.91858 D23 2.14162 0.00000 0.00000 0.00050 0.00050 2.14212 D24 -1.38521 0.00000 0.00000 0.00026 0.00026 -1.38495 D25 1.23646 0.00000 0.00000 -0.00079 -0.00079 1.23567 D26 -0.90772 0.00000 0.00000 -0.00094 -0.00094 -0.90866 D27 -3.05354 0.00000 0.00000 -0.00072 -0.00072 -3.05425 D28 -0.94276 0.00000 0.00000 -0.00054 -0.00054 -0.94330 D29 -3.08694 0.00000 0.00000 -0.00069 -0.00069 -3.08763 D30 1.05043 0.00000 0.00000 -0.00047 -0.00047 1.04996 D31 2.15388 0.00000 0.00000 -0.00064 -0.00064 2.15324 D32 -0.00108 0.00000 0.00000 0.00085 0.00085 -0.00022 D33 -0.45769 0.00001 0.00000 0.00071 0.00071 -0.45697 D34 1.78806 0.00000 0.00000 0.00021 0.00021 1.78827 D35 -1.78161 0.00001 0.00000 0.00106 0.00106 -1.78055 D36 0.45593 0.00001 0.00000 0.00066 0.00066 0.45659 D37 -0.00068 0.00001 0.00000 0.00052 0.00052 -0.00016 D38 2.24506 0.00000 0.00000 0.00002 0.00002 2.24509 D39 -1.32461 0.00001 0.00000 0.00087 0.00087 -1.32374 D40 -1.78908 0.00001 0.00000 0.00036 0.00036 -1.78872 D41 -2.24569 0.00001 0.00000 0.00022 0.00022 -2.24547 D42 0.00005 0.00000 0.00000 -0.00028 -0.00028 -0.00022 D43 2.71357 0.00001 0.00000 0.00057 0.00057 2.71414 D44 1.77961 0.00000 0.00000 0.00056 0.00056 1.78017 D45 1.32300 0.00000 0.00000 0.00042 0.00042 1.32342 D46 -2.71444 -0.00001 0.00000 -0.00008 -0.00008 -2.71452 D47 -0.00093 0.00000 0.00000 0.00077 0.00077 -0.00016 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-7.079285D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,13) 2.1141 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R11 R(4,11) 2.1153 -DE/DX = 0.0 ! ! R12 R(5,13) 2.3329 -DE/DX = 0.0 ! ! R13 R(8,11) 2.3327 -DE/DX = 0.0 ! ! R14 R(8,15) 2.275 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.3817 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0834 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.1397 -DE/DX = 0.0 ! ! A3 A(3,1,10) 118.3411 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.7611 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.9571 -DE/DX = 0.0 ! ! A6 A(1,2,13) 99.9314 -DE/DX = 0.0 ! ! A7 A(5,2,6) 113.361 -DE/DX = 0.0 ! ! A8 A(6,2,13) 102.0495 -DE/DX = 0.0 ! ! A9 A(1,3,4) 120.7147 -DE/DX = 0.0 ! ! A10 A(1,3,9) 118.3398 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.1416 -DE/DX = 0.0 ! ! A12 A(3,4,7) 120.9602 -DE/DX = 0.0 ! ! A13 A(3,4,8) 121.767 -DE/DX = 0.0 ! ! A14 A(3,4,11) 99.9322 -DE/DX = 0.0 ! ! A15 A(7,4,8) 113.3681 -DE/DX = 0.0 ! ! A16 A(7,4,11) 102.0802 -DE/DX = 0.0 ! ! A17 A(4,8,15) 81.4113 -DE/DX = 0.0 ! ! A18 A(4,11,12) 90.0508 -DE/DX = 0.0 ! ! A19 A(4,11,13) 109.8907 -DE/DX = 0.0 ! ! A20 A(4,11,15) 89.6182 -DE/DX = 0.0 ! ! A21 A(8,11,12) 117.0249 -DE/DX = 0.0 ! ! A22 A(8,11,13) 98.6404 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.6511 -DE/DX = 0.0 ! ! A24 A(12,11,15) 114.2014 -DE/DX = 0.0 ! ! A25 A(13,11,15) 120.9082 -DE/DX = 0.0 ! ! A26 A(2,13,11) 109.8865 -DE/DX = 0.0 ! ! A27 A(2,13,14) 90.1077 -DE/DX = 0.0 ! ! A28 A(2,13,16) 89.6165 -DE/DX = 0.0 ! ! A29 A(5,13,11) 98.5931 -DE/DX = 0.0 ! ! A30 A(5,13,14) 117.0918 -DE/DX = 0.0 ! ! A31 A(5,13,16) 73.497 -DE/DX = 0.0 ! ! A32 A(11,13,14) 120.6422 -DE/DX = 0.0 ! ! A33 A(11,13,16) 120.9009 -DE/DX = 0.0 ! ! A34 A(14,13,16) 114.1975 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 33.4931 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -170.2752 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -59.6555 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -156.9457 -DE/DX = 0.0 ! ! D5 D(10,1,2,6) -0.7141 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) 109.9057 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 0.0145 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) 169.7614 -DE/DX = 0.0 ! ! D9 D(10,1,3,4) -169.7305 -DE/DX = 0.0 ! ! D10 D(10,1,3,9) 0.0164 -DE/DX = 0.0 ! ! D11 D(1,2,13,11) 52.1208 -DE/DX = 0.0 ! ! D12 D(1,2,13,14) -70.7452 -DE/DX = 0.0 ! ! D13 D(1,2,13,16) 175.0574 -DE/DX = 0.0 ! ! D14 D(6,2,13,11) 176.9661 -DE/DX = 0.0 ! ! D15 D(6,2,13,14) 54.1001 -DE/DX = 0.0 ! ! D16 D(6,2,13,16) -60.0973 -DE/DX = 0.0 ! ! D17 D(1,3,4,7) 170.2418 -DE/DX = 0.0 ! ! D18 D(1,3,4,8) -33.4783 -DE/DX = 0.0 ! ! D19 D(1,3,4,11) 59.5822 -DE/DX = 0.0 ! ! D20 D(9,3,4,7) 0.679 -DE/DX = 0.0 ! ! D21 D(9,3,4,8) 156.959 -DE/DX = 0.0 ! ! D22 D(9,3,4,11) -109.9806 -DE/DX = 0.0 ! ! D23 D(3,4,8,15) 122.7057 -DE/DX = 0.0 ! ! D24 D(7,4,8,15) -79.3667 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 70.8437 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -52.0084 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -174.9547 -DE/DX = 0.0 ! ! D28 D(7,4,11,12) -54.0163 -DE/DX = 0.0 ! ! D29 D(7,4,11,13) -176.8685 -DE/DX = 0.0 ! ! D30 D(7,4,11,15) 60.1852 -DE/DX = 0.0 ! ! D31 D(4,8,11,15) 123.4083 -DE/DX = 0.0 ! ! D32 D(4,11,13,2) -0.0617 -DE/DX = 0.0 ! ! D33 D(4,11,13,5) -26.2235 -DE/DX = 0.0 ! ! D34 D(4,11,13,14) 102.4482 -DE/DX = 0.0 ! ! D35 D(4,11,13,16) -102.0787 -DE/DX = 0.0 ! ! D36 D(8,11,13,2) 26.1226 -DE/DX = 0.0 ! ! D37 D(8,11,13,5) -0.0391 -DE/DX = 0.0 ! ! D38 D(8,11,13,14) 128.6326 -DE/DX = 0.0 ! ! D39 D(8,11,13,16) -75.8944 -DE/DX = 0.0 ! ! D40 D(12,11,13,2) -102.5069 -DE/DX = 0.0 ! ! D41 D(12,11,13,5) -128.6687 -DE/DX = 0.0 ! ! D42 D(12,11,13,14) 0.003 -DE/DX = 0.0 ! ! D43 D(12,11,13,16) 155.4761 -DE/DX = 0.0 ! ! D44 D(15,11,13,2) 101.964 -DE/DX = 0.0 ! ! D45 D(15,11,13,5) 75.8023 -DE/DX = 0.0 ! ! D46 D(15,11,13,14) -155.526 -DE/DX = 0.0 ! ! D47 D(15,11,13,16) -0.053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354305 -0.735440 -0.004349 2 6 0 -1.333245 -0.202480 0.808935 3 6 0 -0.103291 -2.124004 -0.015048 4 6 0 -0.831655 -2.977989 0.787273 5 1 0 -1.561958 -0.627231 1.781449 6 1 0 -1.637055 0.831214 0.710059 7 1 0 -0.755049 -4.050994 0.671826 8 1 0 -1.192440 -2.674827 1.765177 9 1 0 0.553432 -2.525011 -0.786611 10 1 0 0.118156 -0.118460 -0.768214 11 6 0 -2.779202 -2.592126 0.057366 12 1 0 -2.535187 -3.102693 -0.866409 13 6 0 -3.024065 -1.232316 0.067194 14 1 0 -2.975805 -0.655948 -0.848850 15 1 0 -3.187129 -3.236285 0.826179 16 1 0 -3.629867 -0.781968 0.843531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379783 0.000000 3 C 1.411110 2.425693 0.000000 4 C 2.425603 2.820551 1.379683 0.000000 5 H 2.158521 1.085591 2.755983 2.654768 0.000000 6 H 2.147145 1.081943 3.407569 3.894182 1.811237 7 H 3.407448 3.894120 2.147062 1.081914 3.688431 8 H 2.755887 2.654567 2.158438 1.085527 2.080735 9 H 2.153714 3.391087 1.089680 2.144940 3.830324 10 H 1.089667 2.144999 2.153718 3.390956 3.095547 11 C 3.054705 2.892414 2.717515 2.115324 2.883567 12 H 3.332158 3.558465 2.756224 2.377443 3.753164 13 C 2.716546 2.114146 3.054962 2.893535 2.332928 14 H 2.755315 2.377370 3.331929 3.558953 2.986346 15 H 3.868965 3.555440 3.384508 2.369913 3.218833 16 H 3.383840 2.368855 3.869749 3.557480 2.275935 6 7 8 9 10 6 H 0.000000 7 H 4.961386 0.000000 8 H 3.688262 1.811233 0.000000 9 H 4.278142 2.483503 3.095503 0.000000 10 H 2.483533 4.277970 3.830241 2.445668 0.000000 11 C 3.667393 2.569640 2.332653 3.438496 3.898114 12 H 4.332149 2.536599 2.985177 3.143192 3.994436 13 C 2.568118 3.668645 2.884238 3.898529 3.436878 14 H 2.536553 4.332499 3.753585 3.994093 3.141336 15 H 4.354396 2.569550 2.275024 4.135070 4.815374 16 H 2.567386 4.356672 3.220775 4.816176 4.133478 11 12 13 14 15 11 C 0.000000 12 H 1.083319 0.000000 13 C 1.381716 2.146841 0.000000 14 H 2.146781 2.486164 1.083359 0.000000 15 H 1.082782 1.818716 2.149078 3.083588 0.000000 16 H 2.149037 3.083501 1.082824 1.818745 2.493991 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 1.257585 0.709966 -0.284949 2 6 0 0.374308 1.411255 0.509920 3 6 0 1.262985 -0.701133 -0.285102 4 6 0 0.384962 -1.409276 0.509336 5 1 0 0.060447 1.040040 1.480589 6 1 0 0.256755 2.481296 0.401319 7 1 0 0.275196 -2.480056 0.400158 8 1 0 0.067796 -1.040682 1.479858 9 1 0 1.851369 -1.216074 -1.044076 10 1 0 1.841779 1.229575 -1.043961 11 6 0 -1.454343 -0.695626 -0.253722 12 1 0 -1.289098 -1.247718 -1.171039 13 6 0 -1.458681 0.686082 -0.254207 14 1 0 -1.296932 1.238433 -1.172037 15 1 0 -1.979805 -1.253197 0.511405 16 1 0 -1.988405 1.240778 0.510132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992916 3.8660046 2.4555093 ********************************************************************** 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 -- -1.05766 -0.95269 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153810 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268561 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865351 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865331 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850780 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862505 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862493 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856138 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.280251 0.000000 0.000000 0.000000 14 H 0.000000 0.856159 0.000000 0.000000 15 H 0.000000 0.000000 0.862562 0.000000 16 H 0.000000 0.000000 0.000000 0.862542 Mulliken charges: 1 1 C -0.153992 2 C -0.268325 3 C -0.153810 4 C -0.268561 5 H 0.149195 6 H 0.134649 7 H 0.134669 8 H 0.149220 9 H 0.137495 10 H 0.137507 11 C -0.280394 12 H 0.143862 13 C -0.280251 14 H 0.143841 15 H 0.137438 16 H 0.137458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016485 2 C 0.015518 3 C -0.016315 4 C 0.015328 11 C 0.000906 13 C 0.001048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0007 Z= 0.1476 Tot= 0.5520 N-N= 1.440461725326D+02 E-N=-2.461423055621D+02 KE=-2.102708845581D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C6H10|NA2615|12-Dec-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.3543049251,-0.7354404337,-0.00 43489863|C,-1.3332446415,-0.2024800151,0.808934977|C,-0.1032906296,-2. 1240038279,-0.0150481028|C,-0.831655163,-2.9779886953,0.7872730341|H,- 1.5619583646,-0.6272306787,1.7814492181|H,-1.6370546232,0.8312140857,0 .7100586829|H,-0.7550491851,-4.0509941366,0.671825837|H,-1.1924403838, -2.6748267348,1.7651772711|H,0.5534322476,-2.525011023,-0.7866113017|H ,0.1181562135,-0.1184603304,-0.7682138098|C,-2.779202454,-2.592126466, 0.0573660856|H,-2.5351872639,-3.1026927031,-0.8664086823|C,-3.02406464 13,-1.2323160487,0.0671944731|H,-2.9758046435,-0.6559482449,-0.8488503 989|H,-3.1871290983,-3.2362847325,0.8261787516|H,-3.6298667642,-0.7819 677351,0.8435309514||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|R MSD=2.982e-009|RMSF=1.762e-005|Dipole=-0.2050303,-0.0370107,0.0612261| PG=C01 [X(C6H10)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 12:02:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3543049251,-0.7354404337,-0.0043489863 C,0,-1.3332446415,-0.2024800151,0.808934977 C,0,-0.1032906296,-2.1240038279,-0.0150481028 C,0,-0.831655163,-2.9779886953,0.7872730341 H,0,-1.5619583646,-0.6272306787,1.7814492181 H,0,-1.6370546232,0.8312140857,0.7100586829 H,0,-0.7550491851,-4.0509941366,0.671825837 H,0,-1.1924403838,-2.6748267348,1.7651772711 H,0,0.5534322476,-2.525011023,-0.7866113017 H,0,0.1181562135,-0.1184603304,-0.7682138098 C,0,-2.779202454,-2.592126466,0.0573660856 H,0,-2.5351872639,-3.1026927031,-0.8664086823 C,0,-3.0240646413,-1.2323160487,0.0671944731 H,0,-2.9758046435,-0.6559482449,-0.8488503989 H,0,-3.1871290983,-3.2362847325,0.8261787516 H,0,-3.6298667642,-0.7819677351,0.8435309514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.1141 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.1153 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.3329 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.3327 calculate D2E/DX2 analytically ! ! R14 R(8,15) 2.275 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.3817 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.715 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.1397 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 118.3411 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.7611 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.9571 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 99.9314 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 113.361 calculate D2E/DX2 analytically ! ! A8 A(6,2,13) 102.0495 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 120.7147 calculate D2E/DX2 analytically ! ! A10 A(1,3,9) 118.3398 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1416 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 120.9602 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 121.767 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 99.9322 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 113.3681 calculate D2E/DX2 analytically ! ! A16 A(7,4,11) 102.0802 calculate D2E/DX2 analytically ! ! A17 A(4,8,15) 81.4113 calculate D2E/DX2 analytically ! ! A18 A(4,11,12) 90.0508 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 109.8907 calculate D2E/DX2 analytically ! ! A20 A(4,11,15) 89.6182 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 117.0249 calculate D2E/DX2 analytically ! ! A22 A(8,11,13) 98.6404 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.6511 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 114.2014 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 120.9082 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 109.8865 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 90.1077 calculate D2E/DX2 analytically ! ! A28 A(2,13,16) 89.6165 calculate D2E/DX2 analytically ! ! A29 A(5,13,11) 98.5931 calculate D2E/DX2 analytically ! ! A30 A(5,13,14) 117.0918 calculate D2E/DX2 analytically ! ! A31 A(5,13,16) 73.497 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 120.6422 calculate D2E/DX2 analytically ! ! A33 A(11,13,16) 120.9009 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 114.1975 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 33.4931 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -170.2752 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -59.6555 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -156.9457 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,6) -0.7141 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,13) 109.9057 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 0.0145 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) 169.7614 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,4) -169.7305 calculate D2E/DX2 analytically ! ! D10 D(10,1,3,9) 0.0164 calculate D2E/DX2 analytically ! ! D11 D(1,2,13,11) 52.1208 calculate D2E/DX2 analytically ! ! D12 D(1,2,13,14) -70.7452 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,16) 175.0574 calculate D2E/DX2 analytically ! ! D14 D(6,2,13,11) 176.9661 calculate D2E/DX2 analytically ! ! D15 D(6,2,13,14) 54.1001 calculate D2E/DX2 analytically ! ! D16 D(6,2,13,16) -60.0973 calculate D2E/DX2 analytically ! ! D17 D(1,3,4,7) 170.2418 calculate D2E/DX2 analytically ! ! D18 D(1,3,4,8) -33.4783 calculate D2E/DX2 analytically ! ! D19 D(1,3,4,11) 59.5822 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,7) 0.679 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,8) 156.959 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,11) -109.9806 calculate D2E/DX2 analytically ! ! D23 D(3,4,8,15) 122.7057 calculate D2E/DX2 analytically ! ! D24 D(7,4,8,15) -79.3667 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 70.8437 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -52.0084 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -174.9547 calculate D2E/DX2 analytically ! ! D28 D(7,4,11,12) -54.0163 calculate D2E/DX2 analytically ! ! D29 D(7,4,11,13) -176.8685 calculate D2E/DX2 analytically ! ! D30 D(7,4,11,15) 60.1852 calculate D2E/DX2 analytically ! ! D31 D(4,8,11,15) 123.4083 calculate D2E/DX2 analytically ! ! D32 D(4,11,13,2) -0.0617 calculate D2E/DX2 analytically ! ! D33 D(4,11,13,5) -26.2235 calculate D2E/DX2 analytically ! ! D34 D(4,11,13,14) 102.4482 calculate D2E/DX2 analytically ! ! D35 D(4,11,13,16) -102.0787 calculate D2E/DX2 analytically ! ! D36 D(8,11,13,2) 26.1226 calculate D2E/DX2 analytically ! ! D37 D(8,11,13,5) -0.0391 calculate D2E/DX2 analytically ! ! D38 D(8,11,13,14) 128.6326 calculate D2E/DX2 analytically ! ! D39 D(8,11,13,16) -75.8944 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,2) -102.5069 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,5) -128.6687 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,14) 0.003 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,16) 155.4761 calculate D2E/DX2 analytically ! ! D44 D(15,11,13,2) 101.964 calculate D2E/DX2 analytically ! ! D45 D(15,11,13,5) 75.8023 calculate D2E/DX2 analytically ! ! D46 D(15,11,13,14) -155.526 calculate D2E/DX2 analytically ! ! D47 D(15,11,13,16) -0.053 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 -0.354305 -0.735440 -0.004349 2 6 0 -1.333245 -0.202480 0.808935 3 6 0 -0.103291 -2.124004 -0.015048 4 6 0 -0.831655 -2.977989 0.787273 5 1 0 -1.561958 -0.627231 1.781449 6 1 0 -1.637055 0.831214 0.710059 7 1 0 -0.755049 -4.050994 0.671826 8 1 0 -1.192440 -2.674827 1.765177 9 1 0 0.553432 -2.525011 -0.786611 10 1 0 0.118156 -0.118460 -0.768214 11 6 0 -2.779202 -2.592126 0.057366 12 1 0 -2.535187 -3.102693 -0.866409 13 6 0 -3.024065 -1.232316 0.067194 14 1 0 -2.975805 -0.655948 -0.848850 15 1 0 -3.187129 -3.236285 0.826179 16 1 0 -3.629867 -0.781968 0.843531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379783 0.000000 3 C 1.411110 2.425693 0.000000 4 C 2.425603 2.820551 1.379683 0.000000 5 H 2.158521 1.085591 2.755983 2.654768 0.000000 6 H 2.147145 1.081943 3.407569 3.894182 1.811237 7 H 3.407448 3.894120 2.147062 1.081914 3.688431 8 H 2.755887 2.654567 2.158438 1.085527 2.080735 9 H 2.153714 3.391087 1.089680 2.144940 3.830324 10 H 1.089667 2.144999 2.153718 3.390956 3.095547 11 C 3.054705 2.892414 2.717515 2.115324 2.883567 12 H 3.332158 3.558465 2.756224 2.377443 3.753164 13 C 2.716546 2.114146 3.054962 2.893535 2.332928 14 H 2.755315 2.377370 3.331929 3.558953 2.986346 15 H 3.868965 3.555440 3.384508 2.369913 3.218833 16 H 3.383840 2.368855 3.869749 3.557480 2.275935 6 7 8 9 10 6 H 0.000000 7 H 4.961386 0.000000 8 H 3.688262 1.811233 0.000000 9 H 4.278142 2.483503 3.095503 0.000000 10 H 2.483533 4.277970 3.830241 2.445668 0.000000 11 C 3.667393 2.569640 2.332653 3.438496 3.898114 12 H 4.332149 2.536599 2.985177 3.143192 3.994436 13 C 2.568118 3.668645 2.884238 3.898529 3.436878 14 H 2.536553 4.332499 3.753585 3.994093 3.141336 15 H 4.354396 2.569550 2.275024 4.135070 4.815374 16 H 2.567386 4.356672 3.220775 4.816176 4.133478 11 12 13 14 15 11 C 0.000000 12 H 1.083319 0.000000 13 C 1.381716 2.146841 0.000000 14 H 2.146781 2.486164 1.083359 0.000000 15 H 1.082782 1.818716 2.149078 3.083588 0.000000 16 H 2.149037 3.083501 1.082824 1.818745 2.493991 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 1.257585 0.709966 -0.284949 2 6 0 0.374308 1.411255 0.509920 3 6 0 1.262985 -0.701133 -0.285102 4 6 0 0.384962 -1.409276 0.509336 5 1 0 0.060447 1.040040 1.480589 6 1 0 0.256755 2.481296 0.401319 7 1 0 0.275196 -2.480056 0.400158 8 1 0 0.067796 -1.040682 1.479858 9 1 0 1.851369 -1.216074 -1.044076 10 1 0 1.841779 1.229575 -1.043961 11 6 0 -1.454343 -0.695626 -0.253722 12 1 0 -1.289098 -1.247718 -1.171039 13 6 0 -1.458681 0.686082 -0.254207 14 1 0 -1.296932 1.238433 -1.172037 15 1 0 -1.979805 -1.253197 0.511405 16 1 0 -1.988405 1.240778 0.510132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992916 3.8660046 2.4555093 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0461725326 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene.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=895192. 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(RPM6) = 0.112860242932 A.U. after 2 cycles NFock= 1 Conv=0.27D-09 -V/T= 1.0054 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=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.61D-07 Max=2.72D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.81D-08 Max=9.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.76D-08 Max=1.73D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=1.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95269 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153810 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268561 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865351 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865331 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850780 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862505 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862493 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856138 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.280251 0.000000 0.000000 0.000000 14 H 0.000000 0.856159 0.000000 0.000000 15 H 0.000000 0.000000 0.862562 0.000000 16 H 0.000000 0.000000 0.000000 0.862542 Mulliken charges: 1 1 C -0.153992 2 C -0.268325 3 C -0.153810 4 C -0.268561 5 H 0.149195 6 H 0.134649 7 H 0.134669 8 H 0.149220 9 H 0.137495 10 H 0.137507 11 C -0.280394 12 H 0.143862 13 C -0.280251 14 H 0.143841 15 H 0.137438 16 H 0.137458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016485 2 C 0.015518 3 C -0.016315 4 C 0.015328 11 C 0.000906 13 C 0.001048 APT charges: 1 1 C -0.194725 2 C -0.219511 3 C -0.193984 4 C -0.220020 5 H 0.122218 6 H 0.154927 7 H 0.154918 8 H 0.122248 9 H 0.154244 10 H 0.154307 11 C -0.303820 12 H 0.135722 13 C -0.303655 14 H 0.135669 15 H 0.150667 16 H 0.150720 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040419 2 C 0.057634 3 C -0.039740 4 C 0.057147 11 C -0.017431 13 C -0.017266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0007 Z= 0.1476 Tot= 0.5520 N-N= 1.440461725326D+02 E-N=-2.461423055622D+02 KE=-2.102708845556D+01 Exact polarizability: 62.765 -0.018 67.155 -6.715 -0.028 33.555 Approx polarizability: 52.482 -0.021 60.148 -7.643 -0.032 24.968 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 --- -948.7327 -3.3497 -1.8379 -0.6576 -0.0061 0.4587 Low frequencies --- 2.9096 144.9568 200.5051 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5123556 4.9033512 3.6317311 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 -- -948.7327 144.9568 200.5051 Red. masses -- 6.8306 2.0454 4.7275 Frc consts -- 3.6224 0.0253 0.1120 IR Inten -- 15.7159 0.5772 2.1974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 2 6 0.33 0.09 0.09 0.07 0.05 -0.05 0.24 0.15 0.11 3 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 4 6 0.33 -0.09 0.09 -0.07 0.05 0.05 -0.24 0.14 -0.10 5 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 0.03 0.10 0.01 6 1 0.10 0.06 0.07 0.06 0.04 -0.14 0.25 0.14 0.10 7 1 0.10 -0.06 0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 8 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 9 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 10 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 0.20 0.21 -0.30 -0.17 -0.30 0.09 13 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 -0.01 -0.21 -0.09 14 1 0.19 0.05 0.08 -0.20 0.21 0.29 0.17 -0.30 -0.09 15 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 16 1 0.19 0.05 0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.2424 355.0263 406.8182 Red. masses -- 2.6565 2.7485 2.0299 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4114 0.6354 1.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 2 6 -0.03 0.07 -0.16 0.01 0.22 -0.01 0.05 0.01 0.06 3 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 4 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 5 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 6 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 7 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 8 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 9 1 0.33 0.04 0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 10 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 13 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 14 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 15 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 16 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.3572 592.4031 661.9671 Red. masses -- 3.6306 2.3566 1.0869 Frc consts -- 0.4672 0.4873 0.2806 IR Inten -- 3.5559 3.2328 5.9955 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 2 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 3 6 -0.08 0.04 -0.07 0.13 -0.13 -0.13 0.00 0.00 0.02 4 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 5 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 6 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 7 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 8 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 9 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 10 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 13 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 14 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 15 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 16 1 0.29 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 10 11 12 A A A Frequencies -- 712.9368 796.7836 863.1624 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7756 0.0028 9.0565 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 2 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 3 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 4 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 5 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 6 1 -0.31 -0.10 -0.31 -0.41 -0.11 -0.33 0.00 0.00 0.00 7 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 -0.01 8 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 9 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 10 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 13 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 14 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9425 924.2211 927.0066 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9178 26.7577 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 2 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 4 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 6 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 7 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 8 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 9 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 10 1 0.20 0.06 0.19 -0.33 -0.03 -0.27 0.00 0.02 0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 13 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 14 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.03 -0.13 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 16 17 18 A A A Frequencies -- 954.7067 973.5345 1035.6211 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4584 2.0770 0.7665 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 2 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 3 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 4 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 5 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 6 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 7 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 8 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 9 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 10 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.20 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 13 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 14 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 15 1 -0.21 0.02 -0.11 0.00 -0.02 -0.01 -0.28 0.05 -0.16 16 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8460 1092.2245 1092.7380 Red. masses -- 1.4826 1.2269 1.3156 Frc consts -- 0.9591 0.8623 0.9255 IR Inten -- 10.1442 97.8697 15.5670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 2 6 -0.01 0.10 -0.04 0.03 0.01 0.03 0.08 0.04 0.05 3 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 -0.01 4 6 0.01 0.10 0.04 0.08 -0.03 0.06 -0.04 0.02 -0.02 5 1 0.15 -0.31 -0.10 -0.20 0.00 -0.05 -0.42 -0.15 -0.18 6 1 -0.39 0.05 0.28 -0.13 -0.03 -0.11 -0.39 -0.04 -0.14 7 1 0.39 0.05 -0.28 -0.35 0.04 -0.17 0.21 -0.01 0.03 8 1 -0.15 -0.31 0.10 -0.42 0.09 -0.16 0.18 -0.11 0.10 9 1 0.04 -0.20 0.06 0.00 -0.03 -0.01 0.00 -0.09 0.04 10 1 -0.04 -0.20 -0.06 0.00 0.08 0.02 0.00 -0.05 -0.03 11 6 0.03 0.00 0.01 0.07 -0.01 0.03 -0.06 0.01 -0.01 12 1 -0.20 0.04 -0.05 -0.46 0.08 -0.12 0.19 0.02 0.02 13 6 -0.03 0.00 -0.01 0.01 0.00 0.01 0.10 0.01 0.03 14 1 0.20 0.04 0.05 -0.23 -0.08 -0.08 -0.45 -0.04 -0.10 15 1 -0.13 0.01 -0.08 -0.38 0.10 -0.19 0.13 -0.06 0.07 16 1 0.13 0.02 0.08 -0.20 -0.04 -0.10 -0.36 -0.11 -0.18 22 23 24 A A A Frequencies -- 1132.4187 1176.4581 1247.8643 Red. masses -- 1.4926 1.2991 1.1549 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3236 3.2345 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 2 6 -0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 3 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 4 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 5 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 6 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 7 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 8 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 9 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 10 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.22 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.00 15 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 16 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0885 1306.1505 1324.1682 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1915 0.3237 23.8929 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 6 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 7 1 -0.16 -0.02 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 8 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 9 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 10 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 14 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 15 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 16 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2342 1388.7366 1444.0898 Red. masses -- 1.1035 2.1701 3.9018 Frc consts -- 1.1471 2.4658 4.7941 IR Inten -- 9.6708 15.5395 1.3750 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 2 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 3 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 4 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 5 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 6 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 7 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 8 1 0.14 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 9 1 0.05 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 10 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 13 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 14 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 15 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 16 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1606.0399 1609.8621 2704.6495 Red. masses -- 8.9501 7.0506 1.0872 Frc consts -- 13.6017 10.7660 4.6857 IR Inten -- 1.5997 0.1676 0.7399 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.35 -0.13 -0.24 0.20 0.23 0.00 0.00 0.00 2 6 -0.13 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 3 6 0.13 0.34 -0.12 0.25 0.22 -0.24 0.00 0.00 0.00 4 6 -0.11 -0.14 0.12 -0.20 -0.19 0.21 0.00 0.01 0.01 5 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 6 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 7 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 8 1 -0.11 0.13 0.01 -0.10 0.16 0.09 0.05 -0.04 -0.13 9 1 -0.01 0.04 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 10 1 -0.01 -0.02 -0.07 0.08 -0.37 -0.01 0.02 0.02 -0.03 11 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 13 6 -0.01 -0.39 -0.01 0.01 0.00 0.01 -0.02 0.00 0.05 14 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 15 1 0.11 0.00 -0.18 0.06 -0.03 0.01 -0.24 -0.27 0.33 16 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7071 2711.7396 2735.7775 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8807 IR Inten -- 26.4285 10.0303 86.9623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 5 1 -0.18 -0.17 0.54 0.16 0.15 -0.48 0.01 0.01 -0.03 6 1 0.06 -0.36 0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 7 1 0.05 0.35 0.01 0.05 0.37 0.02 -0.01 -0.06 0.00 8 1 -0.18 0.16 0.52 -0.17 0.16 0.50 0.01 -0.01 -0.03 9 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 10 1 0.09 0.08 -0.11 -0.11 -0.09 0.13 -0.02 -0.02 0.02 11 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 12 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 14 1 0.00 0.01 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 15 1 0.03 0.04 -0.05 -0.06 -0.07 0.08 0.24 0.29 -0.34 16 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0741 2758.4338 2762.5900 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7881 4.7204 4.7288 IR Inten -- 65.9072 90.8115 28.2191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 3 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 5 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.11 -0.13 0.32 6 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 7 1 0.02 0.16 0.01 0.03 0.28 0.03 0.05 0.50 0.05 8 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.31 9 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.01 10 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 13 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 14 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 15 1 0.01 0.01 -0.02 -0.19 -0.19 0.28 -0.11 -0.12 0.16 16 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 40 41 42 A A A Frequencies -- 2763.7499 2771.6682 2774.1347 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 117.9595 24.8301 140.8380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 3 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 5 1 0.07 0.07 -0.19 -0.09 -0.12 0.29 0.06 0.07 -0.18 6 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 0.03 -0.25 0.03 7 1 0.01 0.11 0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 8 1 0.07 -0.07 -0.21 -0.09 0.11 0.29 -0.06 0.07 0.19 9 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 10 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 11 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 -0.17 0.03 -0.11 -0.19 0.07 -0.22 -0.37 13 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 14 1 0.03 0.10 -0.16 0.04 0.12 -0.21 -0.07 -0.22 0.37 15 1 -0.07 -0.08 0.11 -0.12 -0.12 0.17 -0.21 -0.22 0.31 16 1 -0.07 0.07 0.10 -0.13 0.13 0.19 0.21 -0.22 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 410.23450 466.82335 734.97634 X 0.99964 -0.00149 -0.02684 Y 0.00149 1.00000 -0.00011 Z 0.02684 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39929 3.86600 2.45551 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.6 (Joules/Mol) 81.09337 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.56 288.48 391.70 510.80 585.32 (Kelvin) 672.42 852.33 952.42 1025.76 1146.39 1241.90 1291.94 1329.75 1333.75 1373.61 1400.70 1490.03 1507.61 1571.47 1572.20 1629.30 1692.66 1795.40 1867.66 1879.26 1905.18 1911.03 1998.08 2077.72 2310.73 2316.23 3891.38 3897.22 3901.58 3936.17 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099765 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.816 11.937 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129218D-45 -45.888678 -105.662586 Total V=0 0.357356D+14 13.553101 31.207169 Vib (Bot) 0.329192D-58 -58.482551 -134.661050 Vib (Bot) 1 0.140083D+01 0.146385 0.337063 Vib (Bot) 2 0.994273D+00 -0.002494 -0.005743 Vib (Bot) 3 0.709074D+00 -0.149309 -0.343796 Vib (Bot) 4 0.517975D+00 -0.285691 -0.657828 Vib (Bot) 5 0.435925D+00 -0.360588 -0.830284 Vib (Bot) 6 0.361713D+00 -0.441636 -1.016904 Vib (Bot) 7 0.254025D+00 -0.595123 -1.370322 Vib (V=0) 0.910392D+01 0.959228 2.208705 Vib (V=0) 1 0.198739D+01 0.298282 0.686820 Vib (V=0) 2 0.161291D+01 0.207611 0.478043 Vib (V=0) 3 0.136763D+01 0.135969 0.313081 Vib (V=0) 4 0.121993D+01 0.086335 0.198793 Vib (V=0) 5 0.116335D+01 0.065710 0.151302 Vib (V=0) 6 0.111712D+01 0.048100 0.110753 Vib (V=0) 7 0.106083D+01 0.025645 0.059050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134300D+06 5.128075 11.807830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017275 0.000002763 -0.000000742 2 6 -0.000008742 0.000012960 0.000012448 3 6 0.000010188 0.000033897 -0.000048801 4 6 -0.000028377 -0.000030036 0.000045175 5 1 -0.000005684 -0.000004291 -0.000014393 6 1 0.000005208 -0.000001981 -0.000001772 7 1 -0.000009835 -0.000000207 -0.000001516 8 1 -0.000005009 -0.000000477 0.000013770 9 1 -0.000004690 0.000000386 -0.000005123 10 1 0.000002088 0.000000504 0.000000067 11 6 0.000009584 -0.000055623 -0.000020812 12 1 0.000013281 -0.000001786 0.000001064 13 6 -0.000023543 0.000037023 0.000003473 14 1 0.000008246 0.000004579 0.000006172 15 1 0.000010337 0.000004094 0.000006623 16 1 0.000009673 -0.000001805 0.000004368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055623 RMS 0.000017615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058730 RMS 0.000009125 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 --- -0.09130 0.00164 0.00616 0.00752 0.01017 Eigenvalues --- 0.01229 0.01522 0.01627 0.01869 0.02017 Eigenvalues --- 0.02120 0.02502 0.02569 0.02866 0.03190 Eigenvalues --- 0.03912 0.04279 0.04495 0.04597 0.05592 Eigenvalues --- 0.06032 0.06101 0.06877 0.08286 0.09888 Eigenvalues --- 0.10821 0.10938 0.12412 0.21574 0.22378 Eigenvalues --- 0.24868 0.26004 0.26487 0.26986 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39939 0.54373 Eigenvalues --- 0.55815 0.63938 Eigenvectors required to have negative eigenvalues: R6 R11 D1 D4 D18 1 0.56926 0.51729 -0.21226 -0.19266 0.17147 A17 R2 R16 D21 R1 1 0.16762 0.15591 -0.15364 0.15361 -0.13791 Angle between quadratic step and forces= 74.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050407 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R2 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R3 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R4 2.05147 0.00000 0.00000 -0.00006 -0.00006 2.05141 R5 2.04458 0.00000 0.00000 -0.00004 -0.00004 2.04454 R6 3.99516 0.00000 0.00000 0.00110 0.00110 3.99626 R7 2.60722 0.00006 0.00000 0.00016 0.00016 2.60738 R8 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05135 0.00001 0.00000 0.00006 0.00006 2.05141 R11 3.99738 -0.00002 0.00000 -0.00112 -0.00112 3.99626 R12 4.40859 -0.00001 0.00000 -0.00021 -0.00021 4.40839 R13 4.40808 0.00001 0.00000 0.00031 0.00031 4.40839 R14 4.29917 0.00000 0.00000 0.00069 0.00069 4.29987 R15 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R16 2.61106 0.00005 0.00000 0.00008 0.00008 2.61114 R17 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R18 2.04725 0.00000 0.00000 -0.00005 -0.00005 2.04720 R19 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 A1 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A2 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 2.12513 0.00000 0.00000 0.00007 0.00007 2.12521 A5 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A6 1.74413 0.00000 0.00000 -0.00012 -0.00012 1.74401 A7 1.97852 0.00000 0.00000 0.00009 0.00009 1.97862 A8 1.78110 0.00001 0.00000 0.00024 0.00024 1.78134 A9 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A10 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A11 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A12 2.11115 0.00001 0.00000 -0.00003 -0.00003 2.11113 A13 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A14 1.74415 -0.00001 0.00000 -0.00014 -0.00014 1.74401 A15 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A16 1.78164 -0.00001 0.00000 -0.00029 -0.00029 1.78134 A17 1.42090 -0.00001 0.00000 -0.00095 -0.00095 1.41994 A18 1.57168 0.00000 0.00000 0.00040 0.00040 1.57209 A19 1.91795 0.00000 0.00000 -0.00006 -0.00006 1.91790 A20 1.56413 0.00000 0.00000 -0.00013 -0.00013 1.56401 A21 2.04247 0.00000 0.00000 0.00050 0.00050 2.04296 A22 1.72160 0.00000 0.00000 -0.00047 -0.00047 1.72113 A23 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A24 1.99319 0.00000 0.00000 0.00006 0.00006 1.99325 A25 2.11025 0.00000 0.00000 -0.00012 -0.00012 2.11013 A26 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A27 1.57268 -0.00001 0.00000 -0.00059 -0.00059 1.57209 A28 1.56410 0.00000 0.00000 -0.00010 -0.00010 1.56401 A29 1.72077 0.00000 0.00000 0.00035 0.00035 1.72113 A30 2.04364 -0.00001 0.00000 -0.00067 -0.00067 2.04297 A31 1.28277 0.00000 0.00000 -0.00041 -0.00041 1.28235 A32 2.10560 0.00001 0.00000 0.00014 0.00014 2.10574 A33 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A34 1.99312 0.00000 0.00000 0.00012 0.00012 1.99325 D1 0.58456 0.00000 0.00000 -0.00031 -0.00031 0.58425 D2 -2.97186 0.00000 0.00000 0.00027 0.00027 -2.97159 D3 -1.04118 0.00000 0.00000 0.00049 0.00049 -1.04069 D4 -2.73922 -0.00001 0.00000 -0.00031 -0.00031 -2.73953 D5 -0.01246 0.00000 0.00000 0.00027 0.00027 -0.01219 D6 1.91822 0.00000 0.00000 0.00050 0.00050 1.91871 D7 0.00025 -0.00001 0.00000 -0.00025 -0.00025 0.00000 D8 2.96290 0.00000 0.00000 -0.00028 -0.00028 2.96261 D9 -2.96236 -0.00001 0.00000 -0.00026 -0.00026 -2.96261 D10 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D11 0.90968 0.00001 0.00000 -0.00086 -0.00086 0.90882 D12 -1.23474 0.00000 0.00000 -0.00075 -0.00075 -1.23549 D13 3.05533 0.00000 0.00000 -0.00088 -0.00088 3.05445 D14 3.08864 0.00000 0.00000 -0.00079 -0.00079 3.08785 D15 0.94422 0.00000 0.00000 -0.00068 -0.00068 0.94354 D16 -1.04890 0.00000 0.00000 -0.00081 -0.00081 -1.04971 D17 2.97128 0.00000 0.00000 0.00032 0.00032 2.97159 D18 -0.58431 0.00001 0.00000 0.00006 0.00006 -0.58425 D19 1.03990 0.00002 0.00000 0.00079 0.00079 1.04069 D20 0.01185 -0.00001 0.00000 0.00034 0.00034 0.01219 D21 2.73945 0.00000 0.00000 0.00008 0.00008 2.73953 D22 -1.91952 0.00001 0.00000 0.00081 0.00081 -1.91871 D23 2.14162 0.00000 0.00000 0.00052 0.00052 2.14214 D24 -1.38521 0.00000 0.00000 0.00028 0.00028 -1.38493 D25 1.23646 0.00000 0.00000 -0.00096 -0.00096 1.23549 D26 -0.90772 0.00000 0.00000 -0.00110 -0.00110 -0.90882 D27 -3.05354 0.00000 0.00000 -0.00091 -0.00091 -3.05445 D28 -0.94276 0.00000 0.00000 -0.00078 -0.00078 -0.94354 D29 -3.08694 0.00000 0.00000 -0.00091 -0.00091 -3.08785 D30 1.05043 0.00000 0.00000 -0.00072 -0.00072 1.04971 D31 2.15388 0.00000 0.00000 -0.00084 -0.00084 2.15304 D32 -0.00108 0.00000 0.00000 0.00108 0.00108 0.00000 D33 -0.45769 0.00001 0.00000 0.00091 0.00091 -0.45678 D34 1.78806 0.00000 0.00000 0.00041 0.00041 1.78847 D35 -1.78161 0.00001 0.00000 0.00118 0.00118 -1.78043 D36 0.45593 0.00001 0.00000 0.00085 0.00085 0.45678 D37 -0.00068 0.00001 0.00000 0.00068 0.00068 0.00000 D38 2.24506 0.00000 0.00000 0.00018 0.00018 2.24525 D39 -1.32461 0.00001 0.00000 0.00096 0.00096 -1.32365 D40 -1.78908 0.00001 0.00000 0.00061 0.00061 -1.78847 D41 -2.24569 0.00001 0.00000 0.00044 0.00044 -2.24525 D42 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D43 2.71357 0.00001 0.00000 0.00072 0.00072 2.71429 D44 1.77961 0.00000 0.00000 0.00082 0.00082 1.78043 D45 1.32300 0.00000 0.00000 0.00065 0.00065 1.32365 D46 -2.71444 -0.00001 0.00000 0.00015 0.00015 -2.71429 D47 -0.00093 0.00000 0.00000 0.00092 0.00092 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-6.324216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,13) 2.1141 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R11 R(4,11) 2.1153 -DE/DX = 0.0 ! ! R12 R(5,13) 2.3329 -DE/DX = 0.0 ! ! R13 R(8,11) 2.3327 -DE/DX = 0.0 ! ! R14 R(8,15) 2.275 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.3817 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0834 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.1397 -DE/DX = 0.0 ! ! A3 A(3,1,10) 118.3411 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.7611 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.9571 -DE/DX = 0.0 ! ! A6 A(1,2,13) 99.9314 -DE/DX = 0.0 ! ! A7 A(5,2,6) 113.361 -DE/DX = 0.0 ! ! A8 A(6,2,13) 102.0495 -DE/DX = 0.0 ! ! A9 A(1,3,4) 120.7147 -DE/DX = 0.0 ! ! A10 A(1,3,9) 118.3398 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.1416 -DE/DX = 0.0 ! ! A12 A(3,4,7) 120.9602 -DE/DX = 0.0 ! ! A13 A(3,4,8) 121.767 -DE/DX = 0.0 ! ! A14 A(3,4,11) 99.9322 -DE/DX = 0.0 ! ! A15 A(7,4,8) 113.3681 -DE/DX = 0.0 ! ! A16 A(7,4,11) 102.0802 -DE/DX = 0.0 ! ! A17 A(4,8,15) 81.4113 -DE/DX = 0.0 ! ! A18 A(4,11,12) 90.0508 -DE/DX = 0.0 ! ! A19 A(4,11,13) 109.8907 -DE/DX = 0.0 ! ! A20 A(4,11,15) 89.6182 -DE/DX = 0.0 ! ! A21 A(8,11,12) 117.0249 -DE/DX = 0.0 ! ! A22 A(8,11,13) 98.6404 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.6511 -DE/DX = 0.0 ! ! A24 A(12,11,15) 114.2014 -DE/DX = 0.0 ! ! A25 A(13,11,15) 120.9082 -DE/DX = 0.0 ! ! A26 A(2,13,11) 109.8865 -DE/DX = 0.0 ! ! A27 A(2,13,14) 90.1077 -DE/DX = 0.0 ! ! A28 A(2,13,16) 89.6165 -DE/DX = 0.0 ! ! A29 A(5,13,11) 98.5931 -DE/DX = 0.0 ! ! A30 A(5,13,14) 117.0918 -DE/DX = 0.0 ! ! A31 A(5,13,16) 73.497 -DE/DX = 0.0 ! ! A32 A(11,13,14) 120.6422 -DE/DX = 0.0 ! ! A33 A(11,13,16) 120.9009 -DE/DX = 0.0 ! ! A34 A(14,13,16) 114.1975 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 33.4931 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -170.2752 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -59.6555 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -156.9457 -DE/DX = 0.0 ! ! D5 D(10,1,2,6) -0.7141 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) 109.9057 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 0.0145 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) 169.7614 -DE/DX = 0.0 ! ! D9 D(10,1,3,4) -169.7305 -DE/DX = 0.0 ! ! D10 D(10,1,3,9) 0.0164 -DE/DX = 0.0 ! ! D11 D(1,2,13,11) 52.1208 -DE/DX = 0.0 ! ! D12 D(1,2,13,14) -70.7452 -DE/DX = 0.0 ! ! D13 D(1,2,13,16) 175.0574 -DE/DX = 0.0 ! ! D14 D(6,2,13,11) 176.9661 -DE/DX = 0.0 ! ! D15 D(6,2,13,14) 54.1001 -DE/DX = 0.0 ! ! D16 D(6,2,13,16) -60.0973 -DE/DX = 0.0 ! ! D17 D(1,3,4,7) 170.2418 -DE/DX = 0.0 ! ! D18 D(1,3,4,8) -33.4783 -DE/DX = 0.0 ! ! D19 D(1,3,4,11) 59.5822 -DE/DX = 0.0 ! ! D20 D(9,3,4,7) 0.679 -DE/DX = 0.0 ! ! D21 D(9,3,4,8) 156.959 -DE/DX = 0.0 ! ! D22 D(9,3,4,11) -109.9806 -DE/DX = 0.0 ! ! D23 D(3,4,8,15) 122.7057 -DE/DX = 0.0 ! ! D24 D(7,4,8,15) -79.3667 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 70.8437 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -52.0084 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -174.9547 -DE/DX = 0.0 ! ! D28 D(7,4,11,12) -54.0163 -DE/DX = 0.0 ! ! D29 D(7,4,11,13) -176.8685 -DE/DX = 0.0 ! ! D30 D(7,4,11,15) 60.1852 -DE/DX = 0.0 ! ! D31 D(4,8,11,15) 123.4083 -DE/DX = 0.0 ! ! D32 D(4,11,13,2) -0.0617 -DE/DX = 0.0 ! ! D33 D(4,11,13,5) -26.2235 -DE/DX = 0.0 ! ! D34 D(4,11,13,14) 102.4482 -DE/DX = 0.0 ! ! D35 D(4,11,13,16) -102.0787 -DE/DX = 0.0 ! ! D36 D(8,11,13,2) 26.1226 -DE/DX = 0.0 ! ! D37 D(8,11,13,5) -0.0391 -DE/DX = 0.0 ! ! D38 D(8,11,13,14) 128.6326 -DE/DX = 0.0 ! ! D39 D(8,11,13,16) -75.8944 -DE/DX = 0.0 ! ! D40 D(12,11,13,2) -102.5069 -DE/DX = 0.0 ! ! D41 D(12,11,13,5) -128.6687 -DE/DX = 0.0 ! ! D42 D(12,11,13,14) 0.003 -DE/DX = 0.0 ! ! D43 D(12,11,13,16) 155.4761 -DE/DX = 0.0 ! ! D44 D(15,11,13,2) 101.964 -DE/DX = 0.0 ! ! D45 D(15,11,13,5) 75.8023 -DE/DX = 0.0 ! ! D46 D(15,11,13,14) -155.526 -DE/DX = 0.0 ! ! D47 D(15,11,13,16) -0.053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|NA2615|12-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.3543049251,-0.7354404337,-0.0043489863|C,-1. 3332446415,-0.2024800151,0.808934977|C,-0.1032906296,-2.1240038279,-0. 0150481028|C,-0.831655163,-2.9779886953,0.7872730341|H,-1.5619583646,- 0.6272306787,1.7814492181|H,-1.6370546232,0.8312140857,0.7100586829|H, -0.7550491851,-4.0509941366,0.671825837|H,-1.1924403838,-2.6748267348, 1.7651772711|H,0.5534322476,-2.525011023,-0.7866113017|H,0.1181562135, -0.1184603304,-0.7682138098|C,-2.779202454,-2.592126466,0.0573660856|H ,-2.5351872639,-3.1026927031,-0.8664086823|C,-3.0240646413,-1.23231604 87,0.0671944731|H,-2.9758046435,-0.6559482449,-0.8488503989|H,-3.18712 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 12:03:18 2017.