Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8516. 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 09-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder \dielsalderTSguess.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.53342 4.98548 0.33903 H 3.11471 4.10789 0.53095 C 3.20947 6.15049 0.36051 H 4.25665 6.07575 0.56723 C 1.05437 4.75005 0.00258 H 0.99928 3.73489 -0.33106 H 0.41709 4.89009 0.85062 C 2.68515 7.56032 0.05439 H 3.5443 8.12065 -0.25021 H 2.23374 8.02066 0.90833 C 1.08699 7.53479 -1.61745 H 1.54771 7.76376 -2.55565 H 0.34984 8.27456 -1.38454 C 0.31011 6.19601 -1.64213 H -0.70159 6.46266 -1.41795 H 0.35503 5.70846 -2.59354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3471 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.535 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.535 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.313 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.313 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5481 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.7095 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.9115 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 128.2933 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 115.7095 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 128.2933 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 115.9115 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 105.2757 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.3394 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 111.7173 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.9159 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 110.7822 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 106.8645 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 105.2757 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 112.3394 calculate D2E/DX2 analytically ! ! A15 A(3,8,11) 111.7173 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 109.9159 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 110.7822 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 106.8645 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.5063 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 108.1226 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 111.5812 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.8497 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 112.7778 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 104.8116 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 111.5812 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 108.1226 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 109.5063 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 104.8116 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.7778 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.8497 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 176.4646 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -176.4646 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -21.126 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 98.4778 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -141.437 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 155.3326 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -85.0636 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 35.0216 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) -155.3326 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) 85.0636 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,11) -35.0216 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) 21.126 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) -98.4778 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,11) 141.437 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) -28.9711 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) -143.7249 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) 96.6073 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) -146.003 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) 99.2432 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) -20.4246 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) 94.2767 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) -20.4771 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -140.145 calculate D2E/DX2 analytically ! ! D26 D(3,8,11,12) -96.6073 calculate D2E/DX2 analytically ! ! D27 D(3,8,11,13) 143.7249 calculate D2E/DX2 analytically ! ! D28 D(3,8,11,14) 28.9711 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 20.4246 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -99.2432 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 146.003 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 140.145 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 20.4771 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -94.2767 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 116.7816 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -123.7485 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 123.7485 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -119.4699 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -116.7816 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 119.4699 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533424 4.985478 0.339030 2 1 0 3.114714 4.107885 0.530950 3 6 0 3.209474 6.150494 0.360509 4 1 0 4.256651 6.075749 0.567230 5 6 0 1.054369 4.750049 0.002584 6 1 0 0.999282 3.734890 -0.331061 7 1 0 0.417090 4.890089 0.850620 8 6 0 2.685147 7.560317 0.054394 9 1 0 3.544304 8.120647 -0.250205 10 1 0 2.233736 8.020658 0.908335 11 6 0 1.086993 7.534792 -1.617453 12 1 0 1.547708 7.763756 -2.555652 13 1 0 0.349838 8.274558 -1.384541 14 6 0 0.310105 6.196006 -1.642134 15 1 0 -0.701594 6.462659 -1.417945 16 1 0 0.355033 5.708458 -2.593543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.347133 2.051897 0.000000 4 H 2.051897 2.275484 1.070000 0.000000 5 C 1.535001 2.221839 2.594964 3.511541 0.000000 6 H 2.089637 2.314572 3.346395 4.110597 1.070000 7 H 2.179379 2.826872 3.102618 4.028440 1.070000 8 C 2.594964 3.511541 1.535001 2.221839 3.249574 9 H 3.346395 4.110597 2.089637 2.314572 4.198167 10 H 3.102618 4.028440 2.179379 2.826872 3.592795 11 C 3.524059 4.524487 3.214582 4.116841 3.221859 12 H 4.131543 5.034681 3.723986 4.465437 3.983764 13 H 4.307761 5.354887 3.966657 4.889516 3.852615 14 C 3.214582 4.116841 3.524059 4.524487 2.312967 15 H 3.966657 4.889516 4.307761 5.354887 2.834491 16 H 3.723986 4.465437 4.131543 5.034681 2.854381 6 7 8 9 10 6 H 0.000000 7 H 1.752084 0.000000 8 C 4.198167 3.592795 0.000000 9 H 5.071344 4.629015 1.070000 0.000000 10 H 4.629015 3.619944 1.070000 1.752084 0.000000 11 C 4.012698 3.678940 2.312967 2.872450 2.816148 12 H 4.634796 4.597710 2.854381 3.070643 3.540598 13 H 4.705336 4.056489 2.834491 3.393379 2.978392 14 C 2.872450 2.816148 3.221859 4.012698 3.678940 15 H 3.393379 2.978392 3.852615 4.705336 4.056489 16 H 3.070643 3.540598 3.983764 4.634796 4.597710 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.751374 0.000000 14 C 1.548067 2.196364 2.094830 0.000000 15 H 2.094830 2.836650 2.095138 1.070000 0.000000 16 H 2.196364 2.376585 2.836650 1.070000 1.751374 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478968 1.432651 0.673567 2 1 0 1.079371 2.186944 1.137742 3 6 0 0.478968 1.432651 -0.673567 4 1 0 1.079371 2.186944 -1.137742 5 6 0 -0.211765 0.445586 1.624787 6 1 0 0.347598 0.493561 2.535672 7 1 0 -1.232896 0.706155 1.809972 8 6 0 -0.211765 0.445586 -1.624787 9 1 0 0.347598 0.493561 -2.535672 10 1 0 -1.232896 0.706155 -1.809972 11 6 0 -0.211765 -1.705236 -0.774033 12 1 0 0.608540 -2.253315 -1.188293 13 1 0 -1.135246 -2.171348 -1.047569 14 6 0 -0.211765 -1.705236 0.774033 15 1 0 -1.135246 -2.171348 1.047569 16 1 0 0.608540 -2.253315 1.188293 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9828185 2.9504625 1.8303451 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.0195596558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=2.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.264860234547 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0126 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 27 RMS=4.28D-01 Max=4.70D+00 NDo= 27 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=6.00D-02 Max=3.64D-01 NDo= 27 LinEq1: Iter= 2 NonCon= 27 RMS=7.68D-03 Max=6.79D-02 NDo= 27 LinEq1: Iter= 3 NonCon= 27 RMS=1.31D-03 Max=1.04D-02 NDo= 27 LinEq1: Iter= 4 NonCon= 27 RMS=2.08D-04 Max=1.27D-03 NDo= 27 LinEq1: Iter= 5 NonCon= 27 RMS=1.91D-05 Max=1.28D-04 NDo= 27 LinEq1: Iter= 6 NonCon= 27 RMS=2.18D-06 Max=1.23D-05 NDo= 27 LinEq1: Iter= 7 NonCon= 11 RMS=2.28D-07 Max=1.31D-06 NDo= 27 LinEq1: Iter= 8 NonCon= 3 RMS=2.22D-08 Max=1.44D-07 NDo= 27 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=1.54D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 70.80 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 -- -1.28293 -1.15264 -1.07330 -0.91758 -0.81625 Alpha occ. eigenvalues -- -0.68178 -0.59029 -0.55651 -0.51826 -0.49564 Alpha occ. eigenvalues -- -0.48183 -0.47434 -0.44587 -0.43581 -0.39523 Alpha occ. eigenvalues -- -0.33835 -0.31599 Alpha virt. eigenvalues -- 0.00015 0.02110 0.06882 0.15515 0.15746 Alpha virt. eigenvalues -- 0.16539 0.17036 0.17343 0.17915 0.18811 Alpha virt. eigenvalues -- 0.18878 0.18933 0.18959 0.19353 0.20022 Alpha virt. eigenvalues -- 0.21013 0.22190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167175 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887829 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167175 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887829 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.118070 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924121 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.903211 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.118070 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.924121 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903211 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.162751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912210 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.924632 0.000000 0.000000 0.000000 14 C 0.000000 4.162751 0.000000 0.000000 15 H 0.000000 0.000000 0.924632 0.000000 16 H 0.000000 0.000000 0.000000 0.912210 Mulliken charges: 1 1 C -0.167175 2 H 0.112171 3 C -0.167175 4 H 0.112171 5 C -0.118070 6 H 0.075879 7 H 0.096789 8 C -0.118070 9 H 0.075879 10 H 0.096789 11 C -0.162751 12 H 0.087790 13 H 0.075368 14 C -0.162751 15 H 0.075368 16 H 0.087790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055004 3 C -0.055004 5 C 0.054598 8 C 0.054598 11 C 0.000407 14 C 0.000407 APT charges: 1 1 C -0.190349 2 H 0.088698 3 C -0.190349 4 H 0.088698 5 C 0.133400 6 H -0.024279 7 H -0.009394 8 C 0.133400 9 H -0.024279 10 H -0.009394 11 C 0.057334 12 H -0.023424 13 H -0.031981 14 C 0.057334 15 H -0.031981 16 H -0.023424 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101652 3 C -0.101652 5 C 0.099728 8 C 0.099728 11 C 0.001929 14 C 0.001929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0851 Y= -0.1334 Z= 0.0000 Tot= 0.1582 N-N= 1.350195596558D+02 E-N=-2.264935154682D+02 KE=-2.107067747807D+01 Symmetry A' KE=-1.268598521511D+01 Symmetry A" KE=-8.384692262962D+00 Exact polarizability: 36.334 10.694 98.278 0.000 0.000 77.787 Approx polarizability: 23.175 7.834 79.906 0.000 0.000 61.602 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065293914 0.034951534 -0.023915205 2 1 0.006423675 -0.024439176 0.002313935 3 6 -0.062360991 0.040005748 -0.023822025 4 1 0.024364290 0.006477320 0.002883910 5 6 0.066382952 0.052966785 -0.024865565 6 1 -0.011996384 -0.017714506 -0.024989441 7 1 -0.019408342 0.019879391 0.008225369 8 6 -0.012631027 -0.083195512 -0.027375845 9 1 0.009822211 0.019884791 -0.024296263 10 1 -0.027019416 0.006763468 0.007983564 11 6 0.006164988 -0.080160758 0.050098209 12 1 0.027615970 0.000885497 -0.009255908 13 1 -0.002354992 0.026614256 0.022627960 14 6 0.071837586 0.033010758 0.052184632 15 1 -0.024632079 -0.011775145 0.021920216 16 1 0.013085473 -0.024154451 -0.009717543 ------------------------------------------------------------------- Cartesian Forces: Max 0.083195512 RMS 0.033851082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088743591 RMS 0.020918174 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04184 -0.00966 -0.00093 -0.00046 0.00576 Eigenvalues --- 0.01355 0.01447 0.01799 0.02308 0.02613 Eigenvalues --- 0.02735 0.03226 0.03521 0.03870 0.03895 Eigenvalues --- 0.04080 0.04874 0.04979 0.05279 0.05602 Eigenvalues --- 0.05704 0.06995 0.07080 0.10392 0.10784 Eigenvalues --- 0.11531 0.12318 0.12817 0.28765 0.29974 Eigenvalues --- 0.30741 0.38588 0.38688 0.38714 0.38744 Eigenvalues --- 0.40571 0.41256 0.42089 0.42916 0.43128 Eigenvalues --- 0.43471 0.73020 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D6 D15 1 -0.65531 -0.65531 0.13149 -0.10345 0.10345 D9 D12 D43 D39 R5 1 -0.08753 0.08753 -0.08632 0.08632 0.06846 RFO step: Lambda0=6.578044459D-02 Lambda=-1.20716985D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.03582163 RMS(Int)= 0.00189457 Iteration 2 RMS(Cart)= 0.00238071 RMS(Int)= 0.00062934 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00062934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062934 ClnCor: largest displacement from symmetrization is 2.08D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02395 0.00000 0.01491 0.01491 2.03691 R2 2.54571 -0.01344 0.00000 0.00616 0.00648 2.55219 R3 2.90073 -0.06818 0.00000 -0.06313 -0.06296 2.83777 R4 2.02201 0.02395 0.00000 0.01529 0.01529 2.03729 R5 2.90073 -0.06818 0.00000 -0.07571 -0.07549 2.82524 R6 2.02201 0.02522 0.00000 0.01392 0.01392 2.03593 R7 2.02201 0.02068 0.00000 0.00994 0.00994 2.03194 R8 4.37087 -0.08874 0.00000 -0.04024 -0.04014 4.33074 R9 2.02201 0.02522 0.00000 0.01239 0.01239 2.03440 R10 2.02201 0.02068 0.00000 0.00745 0.00745 2.02946 R11 4.37087 -0.08874 0.00000 0.21573 0.21540 4.58627 R12 2.02201 0.02020 0.00000 0.00849 0.00849 2.03049 R13 2.02201 0.02495 0.00000 0.01172 0.01172 2.03372 R14 2.92542 -0.05909 0.00000 -0.08707 -0.08736 2.83806 R15 2.02201 0.02495 0.00000 0.01331 0.01331 2.03532 R16 2.02201 0.02020 0.00000 0.01084 0.01084 2.03285 A1 2.01951 0.00829 0.00000 -0.00374 -0.00363 2.01588 A2 2.02304 -0.00857 0.00000 -0.00629 -0.00624 2.01680 A3 2.23914 0.00025 0.00000 0.00981 0.00964 2.24878 A4 2.01951 0.00829 0.00000 -0.00360 -0.00359 2.01592 A5 2.23914 0.00025 0.00000 0.00262 0.00251 2.24165 A6 2.02304 -0.00857 0.00000 0.00034 0.00038 2.02342 A7 1.83741 0.01138 0.00000 0.01740 0.01784 1.85525 A8 1.96069 0.00975 0.00000 0.02445 0.02414 1.98483 A9 1.94983 -0.00417 0.00000 0.01617 0.01650 1.96634 A10 1.91839 0.00761 0.00000 0.01213 0.01082 1.92922 A11 1.93351 -0.01329 0.00000 -0.03483 -0.03555 1.89797 A12 1.86514 -0.01110 0.00000 -0.03504 -0.03504 1.83009 A13 1.83741 0.01138 0.00000 0.02955 0.02881 1.86622 A14 1.96069 0.00975 0.00000 0.04600 0.04438 2.00507 A15 1.94983 -0.00417 0.00000 -0.03755 -0.03766 1.91217 A16 1.91839 0.00761 0.00000 0.02275 0.02102 1.93942 A17 1.93351 -0.01329 0.00000 -0.01286 -0.01241 1.92110 A18 1.86514 -0.01110 0.00000 -0.04595 -0.04543 1.81971 A19 1.91125 -0.01162 0.00000 -0.02994 -0.02945 1.88180 A20 1.88709 -0.01509 0.00000 -0.04228 -0.04157 1.84552 A21 1.94746 0.00339 0.00000 -0.02264 -0.02332 1.92414 A22 1.91724 0.00619 0.00000 0.02147 0.01914 1.93638 A23 1.96834 0.00677 0.00000 0.03834 0.03768 2.00602 A24 1.82931 0.01049 0.00000 0.03522 0.03441 1.86372 A25 1.94746 0.00339 0.00000 0.01550 0.01529 1.96275 A26 1.88709 -0.01509 0.00000 -0.04013 -0.04058 1.84652 A27 1.91125 -0.01162 0.00000 -0.04066 -0.04061 1.87063 A28 1.82931 0.01049 0.00000 0.02845 0.02900 1.85830 A29 1.96834 0.00677 0.00000 0.02331 0.02310 1.99145 A30 1.91724 0.00619 0.00000 0.01409 0.01216 1.92940 D1 0.00000 0.00000 0.00000 0.00607 0.00639 0.00639 D2 3.07989 -0.00091 0.00000 -0.00722 -0.00664 3.07325 D3 -3.07989 0.00091 0.00000 0.01101 0.01112 -3.06877 D4 0.00000 0.00000 0.00000 -0.00227 -0.00191 -0.00191 D5 -0.36872 -0.01075 0.00000 0.00905 0.00916 -0.35955 D6 1.71876 0.01096 0.00000 0.04806 0.04837 1.76713 D7 -2.46854 0.00054 0.00000 0.03145 0.03192 -2.43662 D8 2.71106 -0.01115 0.00000 0.00418 0.00451 2.71558 D9 -1.48464 0.01056 0.00000 0.04319 0.04372 -1.44092 D10 0.61124 0.00014 0.00000 0.02657 0.02727 0.63851 D11 -2.71106 0.01115 0.00000 0.00956 0.01028 -2.70078 D12 1.48464 -0.01056 0.00000 -0.06175 -0.06300 1.42164 D13 -0.61124 -0.00014 0.00000 -0.00824 -0.00801 -0.61925 D14 0.36872 0.01075 0.00000 -0.00387 -0.00291 0.36581 D15 -1.71876 -0.01096 0.00000 -0.07518 -0.07619 -1.79495 D16 2.46854 -0.00054 0.00000 -0.02167 -0.02120 2.44734 D17 -0.50564 -0.00074 0.00000 0.01538 0.01598 -0.48966 D18 -2.50847 -0.00636 0.00000 -0.00376 -0.00293 -2.51141 D19 1.68612 0.00185 0.00000 0.02658 0.02643 1.71255 D20 -2.54823 -0.00379 0.00000 0.00582 0.00657 -2.54167 D21 1.73212 -0.00941 0.00000 -0.01332 -0.01235 1.71977 D22 -0.35648 -0.00120 0.00000 0.01702 0.01702 -0.33946 D23 1.64544 0.00130 0.00000 0.03223 0.03227 1.67771 D24 -0.35739 -0.00433 0.00000 0.01309 0.01336 -0.34403 D25 -2.44599 0.00389 0.00000 0.04343 0.04272 -2.40327 D26 -1.68612 -0.00185 0.00000 0.02473 0.02506 -1.66105 D27 2.50847 0.00636 0.00000 0.04122 0.04137 2.54984 D28 0.50564 0.00074 0.00000 0.03589 0.03587 0.54151 D29 0.35648 0.00120 0.00000 0.02971 0.02987 0.38635 D30 -1.73212 0.00941 0.00000 0.04621 0.04618 -1.68594 D31 2.54823 0.00379 0.00000 0.04087 0.04068 2.58891 D32 2.44599 -0.00389 0.00000 0.02194 0.02175 2.46774 D33 0.35739 0.00433 0.00000 0.03844 0.03806 0.39546 D34 -1.64544 -0.00130 0.00000 0.03310 0.03256 -1.61287 D35 0.00000 0.00000 0.00000 -0.03397 -0.03366 -0.03366 D36 2.03822 -0.01014 0.00000 -0.05740 -0.05725 1.98098 D37 -2.15982 0.00764 0.00000 -0.00975 -0.00919 -2.16900 D38 2.15982 -0.00764 0.00000 -0.06198 -0.06269 2.09713 D39 -2.08514 -0.01778 0.00000 -0.08542 -0.08627 -2.17142 D40 0.00000 0.00000 0.00000 -0.03776 -0.03821 -0.03821 D41 -2.03822 0.01014 0.00000 0.00702 0.00775 -2.03047 D42 0.00000 0.00000 0.00000 -0.01641 -0.01584 -0.01584 D43 2.08514 0.01778 0.00000 0.03124 0.03223 2.11737 Item Value Threshold Converged? Maximum Force 0.088744 0.000450 NO RMS Force 0.020918 0.000300 NO Maximum Displacement 0.107348 0.001800 NO RMS Displacement 0.037105 0.001200 NO Predicted change in Energy=-1.411499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522744 5.003479 0.320428 2 1 0 3.104278 4.110568 0.482824 3 6 0 3.212280 6.163656 0.370864 4 1 0 4.268970 6.067695 0.561849 5 6 0 1.073875 4.782352 -0.006585 6 1 0 0.996173 3.769661 -0.365939 7 1 0 0.413458 4.938335 0.827502 8 6 0 2.718095 7.550575 0.111200 9 1 0 3.569120 8.134272 -0.195447 10 1 0 2.210263 8.011451 0.937669 11 6 0 1.058704 7.503688 -1.659199 12 1 0 1.559212 7.721048 -2.584822 13 1 0 0.349336 8.275282 -1.414969 14 6 0 0.309462 6.202322 -1.634890 15 1 0 -0.705711 6.439393 -1.364252 16 1 0 0.336015 5.662709 -2.565115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077888 0.000000 3 C 1.350561 2.058973 0.000000 4 H 2.059161 2.278837 1.078090 0.000000 5 C 1.501685 2.193935 2.573567 3.490539 0.000000 6 H 2.079381 2.297982 3.344432 4.105235 1.077365 7 H 2.170358 2.836284 3.089229 4.026288 1.075259 8 C 2.563130 3.481506 1.495054 2.192540 3.221861 9 H 3.341092 4.106862 2.081194 2.309551 4.182975 10 H 3.086507 4.027782 2.177074 2.856169 3.551066 11 C 3.509043 4.503987 3.248805 4.159440 3.183870 12 H 4.093171 4.983296 3.727490 4.469665 3.939389 13 H 4.294182 5.341925 3.980529 4.913734 3.835239 14 C 3.187336 4.083031 3.528583 4.530066 2.291728 15 H 3.914451 4.832301 4.293870 5.347475 2.784954 16 H 3.680045 4.400267 4.140510 5.040839 2.804557 6 7 8 9 10 6 H 0.000000 7 H 1.769083 0.000000 8 C 4.181864 3.556436 0.000000 9 H 5.069413 4.606369 1.076559 0.000000 10 H 4.600672 3.561556 1.073942 1.773564 0.000000 11 C 3.952138 3.630573 2.426950 2.973616 2.885763 12 H 4.566608 4.549746 2.939490 3.149540 3.593903 13 H 4.671133 4.020945 2.909538 3.445886 3.011239 14 C 2.828365 2.769810 3.266210 4.053369 3.674786 15 H 3.319715 2.882620 3.890261 4.744777 4.033995 16 H 2.975872 3.469952 4.049815 4.709238 4.615072 11 12 13 14 15 11 C 0.000000 12 H 1.074491 0.000000 13 H 1.076201 1.771872 0.000000 14 C 1.501836 2.184210 2.084974 0.000000 15 H 2.081558 2.874423 2.118062 1.077044 0.000000 16 H 2.175355 2.394443 2.854567 1.075735 1.769323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422293 0.769536 0.188084 2 1 0 2.231505 1.308356 0.653585 3 6 0 1.545442 -0.575394 0.184358 4 1 0 2.436471 -0.961245 0.652827 5 6 0 0.278098 1.611952 -0.297930 6 1 0 0.337611 2.542800 0.241234 7 1 0 0.291061 1.788834 -1.358461 8 6 0 0.569597 -1.596686 -0.305414 9 1 0 0.774003 -2.507784 0.230400 10 1 0 0.581747 -1.760831 -1.366668 11 6 0 -1.691844 -0.847444 0.157845 12 1 0 -1.999935 -1.287628 1.088355 13 1 0 -2.292729 -1.211277 -0.657489 14 6 0 -1.761989 0.652076 0.112802 15 1 0 -2.379960 0.903652 -0.732683 16 1 0 -2.149359 1.100877 1.010427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0429682 2.9292946 1.8392239 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2447928793 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.560453 0.532728 0.468237 0.427606 Ang= 111.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.250475705914 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0119 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=4.58D-01 Max=4.36D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.62D-02 Max=4.47D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.33D-03 Max=7.64D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.84D-03 Max=1.51D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.56D-04 Max=4.42D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=7.01D-05 Max=4.75D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.33D-05 Max=8.57D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=2.31D-06 Max=1.34D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=3.25D-07 Max=2.03D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.79D-08 Max=2.27D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=1.98D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 74.03 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. Calling FoFJK, ICntrl= 100127 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 -0.055480436 0.026641934 -0.017971881 2 1 0.005751225 -0.019808703 -0.000765726 3 6 -0.050123938 0.036321441 -0.017597646 4 1 0.020190909 0.004413758 0.000123743 5 6 0.054552364 0.041131845 -0.020080678 6 1 -0.011954935 -0.013216268 -0.020948994 7 1 -0.017004469 0.019319995 0.004217881 8 6 -0.005610742 -0.069298797 -0.020833040 9 1 0.006160756 0.017939529 -0.020085886 10 1 -0.025937346 0.004825290 0.002824694 11 6 -0.000912721 -0.066083211 0.039956999 12 1 0.025799523 0.000105804 -0.004856220 13 1 0.002093837 0.023288669 0.020699638 14 6 0.059041876 0.029542116 0.039954744 15 1 -0.018690295 -0.012815930 0.020856042 16 1 0.012124393 -0.022307470 -0.005493670 ------------------------------------------------------------------- Cartesian Forces: Max 0.069298797 RMS 0.027971478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078215266 RMS 0.017850673 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.07430 -0.01155 -0.00058 0.00000 0.00642 Eigenvalues --- 0.01294 0.01417 0.01839 0.02223 0.02368 Eigenvalues --- 0.02618 0.03029 0.03400 0.03759 0.03861 Eigenvalues --- 0.03958 0.04645 0.05020 0.05303 0.05497 Eigenvalues --- 0.05815 0.06736 0.07062 0.09510 0.10684 Eigenvalues --- 0.11781 0.12425 0.13069 0.32522 0.34936 Eigenvalues --- 0.35480 0.37721 0.37794 0.37939 0.37976 Eigenvalues --- 0.39424 0.40196 0.41108 0.42322 0.43434 Eigenvalues --- 0.44021 0.72341 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D15 D6 1 -0.69118 -0.58658 0.15526 0.11331 -0.11229 R5 D43 R3 D12 D9 1 0.09779 -0.09719 0.09538 0.09498 -0.09340 RFO step: Lambda0=3.636765891D-02 Lambda=-1.04051649D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.04101840 RMS(Int)= 0.00151364 Iteration 2 RMS(Cart)= 0.00124417 RMS(Int)= 0.00088373 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00088373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01940 0.00000 0.01509 0.01509 2.05200 R2 2.55219 -0.00780 0.00000 0.01552 0.01590 2.56809 R3 2.83777 -0.05588 0.00000 -0.07982 -0.07959 2.75819 R4 2.03729 0.01942 0.00000 0.01474 0.01474 2.05203 R5 2.82524 -0.05564 0.00000 -0.06711 -0.06688 2.75837 R6 2.03593 0.02027 0.00000 0.01260 0.01260 2.04852 R7 2.03194 0.01652 0.00000 0.00655 0.00655 2.03849 R8 4.33074 -0.07822 0.00000 0.17781 0.17744 4.50818 R9 2.03440 0.02032 0.00000 0.01425 0.01425 2.04865 R10 2.02946 0.01651 0.00000 0.00902 0.00902 2.03848 R11 4.58627 -0.07559 0.00000 -0.07039 -0.07029 4.51598 R12 2.03049 0.01622 0.00000 0.01029 0.01029 2.04078 R13 2.03372 0.02001 0.00000 0.01279 0.01279 2.04652 R14 2.83806 -0.04835 0.00000 -0.08917 -0.08954 2.74851 R15 2.03532 0.02004 0.00000 0.01126 0.01126 2.04658 R16 2.03285 0.01624 0.00000 0.00788 0.00788 2.04072 A1 2.01588 0.00654 0.00000 -0.00509 -0.00501 2.01087 A2 2.01680 -0.00673 0.00000 0.00459 0.00469 2.02149 A3 2.24878 0.00013 0.00000 -0.00047 -0.00076 2.24802 A4 2.01592 0.00660 0.00000 -0.00540 -0.00525 2.01068 A5 2.24165 -0.00001 0.00000 0.00688 0.00662 2.24827 A6 2.02342 -0.00665 0.00000 -0.00210 -0.00203 2.02139 A7 1.85525 0.01041 0.00000 0.03188 0.03087 1.88612 A8 1.98483 0.00951 0.00000 0.05513 0.05283 2.03767 A9 1.96634 -0.00341 0.00000 -0.03760 -0.03761 1.92872 A10 1.92922 0.00599 0.00000 0.02312 0.02058 1.94980 A11 1.89797 -0.01243 0.00000 -0.01505 -0.01452 1.88345 A12 1.83009 -0.01112 0.00000 -0.05971 -0.05894 1.77116 A13 1.86622 0.01025 0.00000 0.01918 0.01948 1.88570 A14 2.00507 0.00940 0.00000 0.03352 0.03310 2.03817 A15 1.91217 -0.00463 0.00000 0.01526 0.01564 1.92781 A16 1.93942 0.00581 0.00000 0.01226 0.01021 1.94963 A17 1.92110 -0.01150 0.00000 -0.03616 -0.03693 1.88418 A18 1.81971 -0.01106 0.00000 -0.04826 -0.04822 1.77149 A19 1.88180 -0.01123 0.00000 -0.05180 -0.05171 1.83009 A20 1.84552 -0.01460 0.00000 -0.04997 -0.05036 1.79516 A21 1.92414 0.00293 0.00000 0.01843 0.01811 1.94225 A22 1.93638 0.00461 0.00000 0.01520 0.01211 1.94849 A23 2.00602 0.00665 0.00000 0.02900 0.02869 2.03471 A24 1.86372 0.01002 0.00000 0.03352 0.03400 1.89771 A25 1.96275 0.00360 0.00000 -0.01944 -0.02016 1.94259 A26 1.84652 -0.01472 0.00000 -0.05529 -0.05448 1.79203 A27 1.87063 -0.01174 0.00000 -0.03886 -0.03811 1.83252 A28 1.85830 0.01007 0.00000 0.04048 0.03930 1.89761 A29 1.99145 0.00683 0.00000 0.04463 0.04360 2.03505 A30 1.92940 0.00466 0.00000 0.02238 0.01885 1.94825 D1 0.00639 0.00019 0.00000 -0.00571 -0.00600 0.00039 D2 3.07325 -0.00110 0.00000 -0.01653 -0.01658 3.05667 D3 -3.06877 0.00143 0.00000 0.01270 0.01208 -3.05669 D4 -0.00191 0.00014 0.00000 0.00187 0.00150 -0.00041 D5 -0.35955 -0.00894 0.00000 0.01017 0.00900 -0.35056 D6 1.76713 0.01172 0.00000 0.09549 0.09691 1.86404 D7 -2.43662 0.00152 0.00000 0.02946 0.02888 -2.40774 D8 2.71558 -0.00976 0.00000 -0.00855 -0.00948 2.70609 D9 -1.44092 0.01090 0.00000 0.07677 0.07843 -1.36249 D10 0.63851 0.00070 0.00000 0.01074 0.01040 0.64891 D11 -2.70078 0.01027 0.00000 -0.00145 -0.00168 -2.70246 D12 1.42164 -0.01143 0.00000 -0.05461 -0.05530 1.36634 D13 -0.61925 -0.00008 0.00000 -0.02519 -0.02590 -0.64515 D14 0.36581 0.00946 0.00000 -0.01244 -0.01242 0.35339 D15 -1.79495 -0.01224 0.00000 -0.06560 -0.06605 -1.86100 D16 2.44734 -0.00089 0.00000 -0.03618 -0.03665 2.41069 D17 -0.48966 -0.00102 0.00000 -0.04362 -0.04360 -0.53326 D18 -2.51141 -0.00616 0.00000 -0.04915 -0.04922 -2.56063 D19 1.71255 0.00152 0.00000 -0.02846 -0.02904 1.68351 D20 -2.54167 -0.00382 0.00000 -0.05077 -0.05042 -2.59208 D21 1.71977 -0.00895 0.00000 -0.05631 -0.05604 1.66373 D22 -0.33946 -0.00127 0.00000 -0.03561 -0.03585 -0.37531 D23 1.67771 0.00110 0.00000 -0.03883 -0.03814 1.63957 D24 -0.34403 -0.00404 0.00000 -0.04437 -0.04376 -0.38780 D25 -2.40327 0.00365 0.00000 -0.02367 -0.02358 -2.42685 D26 -1.66105 -0.00158 0.00000 -0.03029 -0.02987 -1.69093 D27 2.54984 0.00625 0.00000 0.00386 0.00275 2.55259 D28 0.54151 0.00097 0.00000 -0.01735 -0.01797 0.52355 D29 0.38635 0.00137 0.00000 -0.01916 -0.01904 0.36731 D30 -1.68594 0.00920 0.00000 0.01499 0.01359 -1.67235 D31 2.58891 0.00392 0.00000 -0.00623 -0.00713 2.58178 D32 2.46774 -0.00372 0.00000 -0.04978 -0.04865 2.41910 D33 0.39546 0.00412 0.00000 -0.01562 -0.01602 0.37943 D34 -1.61287 -0.00116 0.00000 -0.03684 -0.03674 -1.64962 D35 -0.03366 -0.00018 0.00000 0.03890 0.03870 0.00504 D36 1.98098 -0.00997 0.00000 -0.01354 -0.01441 1.96656 D37 -2.16900 0.00744 0.00000 0.07189 0.07288 -2.09612 D38 2.09713 -0.00789 0.00000 0.00594 0.00529 2.10242 D39 -2.17142 -0.01768 0.00000 -0.04649 -0.04783 -2.21925 D40 -0.03821 -0.00027 0.00000 0.03893 0.03947 0.00126 D41 -2.03047 0.01010 0.00000 0.07034 0.07037 -1.96010 D42 -0.01584 0.00031 0.00000 0.01791 0.01725 0.00142 D43 2.11737 0.01772 0.00000 0.10334 0.10455 2.22192 Item Value Threshold Converged? Maximum Force 0.078215 0.000450 NO RMS Force 0.017851 0.000300 NO Maximum Displacement 0.136802 0.001800 NO RMS Displacement 0.041297 0.001200 NO Predicted change in Energy=-2.129178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507535 4.993801 0.326720 2 1 0 3.113297 4.103773 0.468210 3 6 0 3.190540 6.168465 0.348624 4 1 0 4.261335 6.077902 0.504663 5 6 0 1.094123 4.762751 0.045247 6 1 0 0.985113 3.746726 -0.316604 7 1 0 0.398806 4.979823 0.840898 8 6 0 2.696875 7.518727 0.096222 9 1 0 3.531436 8.124222 -0.238675 10 1 0 2.154245 7.995483 0.897399 11 6 0 1.057704 7.497239 -1.642622 12 1 0 1.600825 7.759675 -2.538394 13 1 0 0.377812 8.284987 -1.342576 14 6 0 0.331091 6.237543 -1.667637 15 1 0 -0.696629 6.423233 -1.380927 16 1 0 0.392166 5.662136 -2.579431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085872 0.000000 3 C 1.358974 2.069594 0.000000 4 H 2.069481 2.283967 1.085887 0.000000 5 C 1.459570 2.165691 2.542250 3.460046 0.000000 6 H 2.070466 2.296210 3.342342 4.103960 1.084032 7 H 2.170556 2.876599 3.073919 4.029635 1.078724 8 C 2.542485 3.460303 1.459665 2.165718 3.188546 9 H 3.341792 4.103478 2.070294 2.296242 4.161802 10 H 3.075806 4.031054 2.170958 2.875967 3.507218 11 C 3.499646 4.494073 3.206196 4.109575 3.213667 12 H 4.084245 4.969191 3.659784 4.377999 3.989174 13 H 4.260772 5.314544 3.905287 4.833763 3.852961 14 C 3.203321 4.105544 3.499505 4.493461 2.385624 15 H 3.902051 4.828534 4.262198 5.315647 2.828068 16 H 3.656114 4.372776 4.081761 4.965377 2.861918 6 7 8 9 10 6 H 0.000000 7 H 1.789998 0.000000 8 C 4.162757 3.504526 0.000000 9 H 5.064810 4.567942 1.084099 0.000000 10 H 4.570843 3.489837 1.078716 1.789942 0.000000 11 C 3.978686 3.597138 2.389754 2.912649 2.811114 12 H 4.628090 4.537846 2.863666 3.024708 3.488059 13 H 4.692254 3.961327 2.834669 3.345113 2.873503 14 C 2.908127 2.806990 3.217075 3.980415 3.604672 15 H 3.335376 2.867040 3.859786 4.698365 3.973691 16 H 3.023370 3.487728 3.989704 4.625583 4.542882 11 12 13 14 15 11 C 0.000000 12 H 1.079936 0.000000 13 H 1.082971 1.789328 0.000000 14 C 1.454451 2.165024 2.073615 0.000000 15 H 2.073561 2.898983 2.149889 1.083001 0.000000 16 H 2.165215 2.421201 2.899890 1.079903 1.789177 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 1.467984 0.682963 0.185765 2 1 0 2.312574 1.148347 0.684968 3 6 0 1.472138 -0.676004 0.186338 4 1 0 2.319453 -1.135609 0.686311 5 6 0 0.440347 1.594234 -0.308091 6 1 0 0.540358 2.533614 0.223593 7 1 0 0.395375 1.742649 -1.375609 8 6 0 0.450028 -1.594297 -0.306259 9 1 0 0.554191 -2.531174 0.229168 10 1 0 0.407536 -1.747167 -1.373242 11 6 0 -1.733241 -0.730349 0.138550 12 1 0 -2.042496 -1.216284 1.052054 13 1 0 -2.307248 -1.076506 -0.712049 14 6 0 -1.734779 0.724096 0.142346 15 1 0 -2.310761 1.073371 -0.705676 16 1 0 -2.043844 1.204908 1.058582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0946961 2.9499939 1.8621783 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6774794088 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 -0.003013 0.000281 0.033468 Ang= -3.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.228685918402 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0108 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=4.54D-01 Max=5.66D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.61D-02 Max=4.81D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.11D-02 Max=9.97D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.81D-03 Max=1.13D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.95D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.06D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.31D-06 Max=4.91D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.16D-06 Max=8.71D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 33 RMS=1.77D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=3.07D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.11D-09 Max=4.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.26 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. Calling FoFJK, ICntrl= 100127 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 -0.048814304 0.016150845 -0.011650734 2 1 0.005722064 -0.015062599 -0.004566910 3 6 -0.038025383 0.034833780 -0.011356996 4 1 0.015999570 0.002610839 -0.004255712 5 6 0.049181044 0.023612357 -0.008557532 6 1 -0.011851081 -0.009597787 -0.016050257 7 1 -0.014890938 0.020616064 -0.001808164 8 6 0.004017602 -0.054301002 -0.009836030 9 1 0.002677837 0.015456356 -0.015601190 10 1 -0.025298927 0.002781864 -0.002117553 11 6 -0.008733551 -0.052943412 0.022675867 12 1 0.024091097 -0.000427283 -0.000396220 13 1 0.005899419 0.018326969 0.020168900 14 6 0.040859801 0.033371356 0.024694314 15 1 -0.013295120 -0.014809453 0.019455422 16 1 0.012460871 -0.020618894 -0.000797203 ------------------------------------------------------------------- Cartesian Forces: Max 0.054301002 RMS 0.022371101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059224108 RMS 0.014544478 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.13001 -0.00739 -0.00016 0.00083 0.00734 Eigenvalues --- 0.01301 0.01371 0.01874 0.02077 0.02161 Eigenvalues --- 0.02267 0.02805 0.03245 0.03592 0.03674 Eigenvalues --- 0.03823 0.04386 0.04814 0.05210 0.05602 Eigenvalues --- 0.05779 0.06529 0.06788 0.08446 0.10295 Eigenvalues --- 0.11992 0.12502 0.13231 0.34933 0.36735 Eigenvalues --- 0.36915 0.36974 0.37118 0.37454 0.37636 Eigenvalues --- 0.38707 0.39482 0.40213 0.42021 0.47327 Eigenvalues --- 0.48324 0.70657 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R3 R5 1 0.61721 0.61658 -0.18659 -0.14232 -0.14229 D15 D6 D12 D9 D39 1 -0.12397 0.12374 -0.10458 0.10428 -0.10266 RFO step: Lambda0=8.139289686D-03 Lambda=-8.87222457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.05039928 RMS(Int)= 0.00126851 Iteration 2 RMS(Cart)= 0.00116767 RMS(Int)= 0.00072264 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00072264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05200 0.01494 0.00000 0.01211 0.01211 2.06411 R2 2.56809 -0.00020 0.00000 0.01862 0.01891 2.58700 R3 2.75819 -0.04480 0.00000 -0.06053 -0.06046 2.69773 R4 2.05203 0.01495 0.00000 0.01141 0.01141 2.06344 R5 2.75837 -0.04493 0.00000 -0.04851 -0.04821 2.71016 R6 2.04852 0.01554 0.00000 0.01026 0.01026 2.05878 R7 2.03849 0.01241 0.00000 0.00531 0.00531 2.04380 R8 4.50818 -0.05922 0.00000 0.13439 0.13418 4.64235 R9 2.04865 0.01551 0.00000 0.01193 0.01193 2.06058 R10 2.03848 0.01238 0.00000 0.00828 0.00828 2.04676 R11 4.51598 -0.05919 0.00000 -0.18907 -0.18907 4.32691 R12 2.04078 0.01234 0.00000 0.00910 0.00910 2.04989 R13 2.04652 0.01522 0.00000 0.01106 0.01106 2.05758 R14 2.74851 -0.03864 0.00000 -0.05710 -0.05739 2.69113 R15 2.04658 0.01523 0.00000 0.00860 0.00860 2.05517 R16 2.04072 0.01236 0.00000 0.00651 0.00651 2.04723 A1 2.01087 0.00472 0.00000 -0.00344 -0.00354 2.00733 A2 2.02149 -0.00480 0.00000 0.00417 0.00407 2.02556 A3 2.24802 -0.00003 0.00000 -0.00166 -0.00153 2.24650 A4 2.01068 0.00474 0.00000 -0.00321 -0.00343 2.00725 A5 2.24827 -0.00004 0.00000 0.00364 0.00405 2.25232 A6 2.02139 -0.00481 0.00000 -0.00102 -0.00123 2.02016 A7 1.88612 0.00907 0.00000 0.02769 0.02680 1.91291 A8 2.03767 0.00948 0.00000 0.04777 0.04492 2.08259 A9 1.92872 -0.00388 0.00000 -0.04263 -0.04254 1.88619 A10 1.94980 0.00422 0.00000 0.01754 0.01569 1.96549 A11 1.88345 -0.01036 0.00000 0.00226 0.00292 1.88636 A12 1.77116 -0.01172 0.00000 -0.06229 -0.06146 1.70970 A13 1.88570 0.00907 0.00000 0.01673 0.01680 1.90250 A14 2.03817 0.00950 0.00000 0.02495 0.02501 2.06318 A15 1.92781 -0.00388 0.00000 0.02193 0.02226 1.95007 A16 1.94963 0.00424 0.00000 0.00669 0.00508 1.95471 A17 1.88418 -0.01035 0.00000 -0.04370 -0.04398 1.84019 A18 1.77149 -0.01175 0.00000 -0.03496 -0.03542 1.73608 A19 1.83009 -0.01157 0.00000 -0.03214 -0.03216 1.79792 A20 1.79516 -0.01442 0.00000 -0.04871 -0.04860 1.74655 A21 1.94225 0.00299 0.00000 0.01863 0.01803 1.96028 A22 1.94849 0.00309 0.00000 0.00668 0.00482 1.95332 A23 2.03471 0.00687 0.00000 0.02037 0.02054 2.05525 A24 1.89771 0.00959 0.00000 0.02472 0.02488 1.92259 A25 1.94259 0.00297 0.00000 -0.01095 -0.01151 1.93108 A26 1.79203 -0.01439 0.00000 -0.04237 -0.04189 1.75014 A27 1.83252 -0.01154 0.00000 -0.04491 -0.04416 1.78836 A28 1.89761 0.00959 0.00000 0.03494 0.03414 1.93174 A29 2.03505 0.00684 0.00000 0.03316 0.03218 2.06723 A30 1.94825 0.00308 0.00000 0.01713 0.01430 1.96255 D1 0.00039 0.00000 0.00000 -0.01131 -0.01129 -0.01090 D2 3.05667 -0.00182 0.00000 -0.02017 -0.02014 3.03653 D3 -3.05669 0.00182 0.00000 0.00243 0.00241 -3.05429 D4 -0.00041 0.00000 0.00000 -0.00643 -0.00644 -0.00685 D5 -0.35056 -0.00702 0.00000 -0.00664 -0.00749 -0.35805 D6 1.86404 0.01416 0.00000 0.07914 0.08050 1.94455 D7 -2.40774 0.00230 0.00000 -0.00171 -0.00218 -2.40993 D8 2.70609 -0.00846 0.00000 -0.02076 -0.02162 2.68447 D9 -1.36249 0.01271 0.00000 0.06502 0.06637 -1.29612 D10 0.64891 0.00085 0.00000 -0.01583 -0.01631 0.63259 D11 -2.70246 0.00846 0.00000 -0.00402 -0.00394 -2.70640 D12 1.36634 -0.01274 0.00000 -0.04742 -0.04747 1.31887 D13 -0.64515 -0.00085 0.00000 -0.03446 -0.03450 -0.67966 D14 0.35339 0.00702 0.00000 -0.01302 -0.01293 0.34046 D15 -1.86100 -0.01419 0.00000 -0.05642 -0.05646 -1.91746 D16 2.41069 -0.00229 0.00000 -0.04346 -0.04349 2.36720 D17 -0.53326 -0.00134 0.00000 0.02822 0.02752 -0.50574 D18 -2.56063 -0.00594 0.00000 0.01559 0.01527 -2.54536 D19 1.68351 0.00108 0.00000 0.03160 0.03073 1.71424 D20 -2.59208 -0.00394 0.00000 0.01750 0.01746 -2.57462 D21 1.66373 -0.00854 0.00000 0.00486 0.00521 1.66894 D22 -0.37531 -0.00152 0.00000 0.02087 0.02067 -0.35464 D23 1.63957 0.00094 0.00000 0.02619 0.02686 1.66643 D24 -0.38780 -0.00366 0.00000 0.01356 0.01461 -0.37319 D25 -2.42685 0.00336 0.00000 0.02957 0.03007 -2.39678 D26 -1.69093 -0.00109 0.00000 0.02836 0.02892 -1.66201 D27 2.55259 0.00596 0.00000 0.05363 0.05314 2.60574 D28 0.52355 0.00137 0.00000 0.04322 0.04328 0.56683 D29 0.36731 0.00152 0.00000 0.03498 0.03501 0.40232 D30 -1.67235 0.00857 0.00000 0.06025 0.05923 -1.61312 D31 2.58178 0.00398 0.00000 0.04984 0.04937 2.63115 D32 2.41910 -0.00338 0.00000 0.00859 0.00960 2.42870 D33 0.37943 0.00367 0.00000 0.03386 0.03382 0.41326 D34 -1.64962 -0.00092 0.00000 0.02345 0.02397 -1.62565 D35 0.00504 0.00002 0.00000 -0.03354 -0.03346 -0.02841 D36 1.96656 -0.01024 0.00000 -0.07036 -0.07093 1.89564 D37 -2.09612 0.00802 0.00000 0.01095 0.01171 -2.08441 D38 2.10242 -0.00801 0.00000 -0.04656 -0.04671 2.05571 D39 -2.21925 -0.01827 0.00000 -0.08338 -0.08418 -2.30342 D40 0.00126 0.00000 0.00000 -0.00206 -0.00154 -0.00029 D41 -1.96010 0.01029 0.00000 0.00097 0.00118 -1.95892 D42 0.00142 0.00003 0.00000 -0.03585 -0.03629 -0.03487 D43 2.22192 0.01830 0.00000 0.04546 0.04635 2.26827 Item Value Threshold Converged? Maximum Force 0.059224 0.000450 NO RMS Force 0.014544 0.000300 NO Maximum Displacement 0.177334 0.001800 NO RMS Displacement 0.050809 0.001200 NO Predicted change in Energy=-2.453479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495469 4.981830 0.325105 2 1 0 3.131934 4.102973 0.450004 3 6 0 3.157327 6.180183 0.322809 4 1 0 4.238753 6.110470 0.456820 5 6 0 1.112880 4.724969 0.079240 6 1 0 0.990914 3.709566 -0.296263 7 1 0 0.384108 4.978456 0.837100 8 6 0 2.644807 7.494883 0.066520 9 1 0 3.457589 8.130270 -0.286555 10 1 0 2.060404 7.976539 0.840849 11 6 0 1.099023 7.487777 -1.622637 12 1 0 1.689846 7.744151 -2.495499 13 1 0 0.465094 8.313721 -1.304063 14 6 0 0.347061 6.279065 -1.662404 15 1 0 -0.674901 6.451488 -1.332818 16 1 0 0.395965 5.670144 -2.557091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092281 0.000000 3 C 1.368982 2.081256 0.000000 4 H 2.080917 2.292410 1.091925 0.000000 5 C 1.427578 2.144976 2.521257 3.439950 0.000000 6 H 2.066021 2.301228 3.343733 4.108520 1.089460 7 H 2.172555 2.909787 3.065842 4.035387 1.081534 8 C 2.530732 3.448102 1.434154 2.146997 3.165341 9 H 3.348504 4.107030 2.065023 2.289632 4.150607 10 H 3.069781 4.038001 2.167603 2.893941 3.471391 11 C 3.467496 4.459312 3.119483 4.009864 3.244947 12 H 4.029300 4.900386 3.541519 4.228714 4.009692 13 H 4.228252 5.283861 3.800897 4.711212 3.900294 14 C 3.201354 4.117422 3.442157 4.434501 2.456627 15 H 3.867797 4.815181 4.183382 5.240524 2.858485 16 H 3.631632 4.357083 4.022323 4.903525 2.890945 6 7 8 9 10 6 H 0.000000 7 H 1.806325 0.000000 8 C 4.146758 3.469432 0.000000 9 H 5.062333 4.543437 1.090410 0.000000 10 H 4.543556 3.434892 1.083100 1.801888 0.000000 11 C 4.005725 3.585819 2.289705 2.785812 2.689220 12 H 4.647905 4.523300 2.745547 2.855423 3.364898 13 H 4.742404 3.964232 2.701878 3.166071 2.694319 14 C 2.980472 2.817885 3.122023 3.872378 3.476095 15 H 3.371576 2.828404 3.750638 4.581534 3.812152 16 H 3.051094 3.463973 3.907723 4.536640 4.431232 11 12 13 14 15 11 C 0.000000 12 H 1.084752 0.000000 13 H 1.088825 1.801096 0.000000 14 C 1.424083 2.154901 2.069339 0.000000 15 H 2.074777 2.935104 2.183650 1.087549 0.000000 16 H 2.161316 2.445287 2.926322 1.083348 1.804466 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 1.528139 0.538872 0.186292 2 1 0 2.420055 0.885141 0.713226 3 6 0 1.352159 -0.818717 0.176485 4 1 0 2.130753 -1.388794 0.687466 5 6 0 0.653163 1.556176 -0.301034 6 1 0 0.833833 2.483974 0.240697 7 1 0 0.560438 1.708723 -1.367734 8 6 0 0.243023 -1.582442 -0.316810 9 1 0 0.211377 -2.539812 0.204181 10 1 0 0.138604 -1.700105 -1.388425 11 6 0 -1.757219 -0.569487 0.147630 12 1 0 -2.067254 -1.051771 1.068481 13 1 0 -2.343990 -0.906736 -0.705308 14 6 0 -1.657670 0.851107 0.143878 15 1 0 -2.158906 1.268957 -0.726138 16 1 0 -1.894477 1.387366 1.054916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1481522 3.0208386 1.9032608 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3436536459 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998669 -0.003882 -0.001095 0.051426 Ang= -5.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.204395143676 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0096 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=4.43D-01 Max=4.93D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.72D-02 Max=4.93D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.12D-02 Max=1.02D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.16D-03 Max=2.43D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=6.34D-04 Max=5.22D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.25D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.07D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.98D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 35 RMS=4.78D-07 Max=2.90D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=4.77D-08 Max=2.97D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=5.76D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 73.78 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. Calling FoFJK, ICntrl= 100127 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 -0.037960951 0.011301555 -0.006792742 2 1 0.005411980 -0.011055864 -0.006911435 3 6 -0.028856281 0.027169080 -0.006792933 4 1 0.012282910 0.001318860 -0.006712335 5 6 0.039581464 0.012660160 -0.001358988 6 1 -0.011150337 -0.006771394 -0.011898111 7 1 -0.012863523 0.020500259 -0.005972495 8 6 0.009943818 -0.038966491 -0.003112510 9 1 0.000275981 0.013109826 -0.011751945 10 1 -0.023502297 0.000630181 -0.005117983 11 6 -0.012630630 -0.037681325 0.012493946 12 1 0.021342387 -0.001862003 0.002317030 13 1 0.008025425 0.014261580 0.018212453 14 6 0.027391277 0.028991880 0.013537289 15 1 -0.008954058 -0.014857041 0.017694296 16 1 0.011662835 -0.018749263 0.002166465 ------------------------------------------------------------------- Cartesian Forces: Max 0.039581464 RMS 0.017372404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046123850 RMS 0.011647589 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.13935 -0.00194 0.00008 0.00171 0.00773 Eigenvalues --- 0.01263 0.01465 0.01884 0.01914 0.02028 Eigenvalues --- 0.02294 0.02682 0.03228 0.03426 0.03631 Eigenvalues --- 0.03825 0.04248 0.04839 0.05331 0.05755 Eigenvalues --- 0.06013 0.06457 0.06821 0.07863 0.10027 Eigenvalues --- 0.12167 0.12582 0.13339 0.35909 0.36168 Eigenvalues --- 0.36255 0.36429 0.36602 0.37129 0.37459 Eigenvalues --- 0.38491 0.39009 0.39509 0.43015 0.52489 Eigenvalues --- 0.53592 0.69465 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R5 R3 1 -0.61172 -0.61048 0.17689 0.14941 0.14334 D15 D6 R2 D12 D9 1 0.13199 -0.12757 -0.12594 0.11336 -0.11159 RFO step: Lambda0=3.131389072D-03 Lambda=-7.12236565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.04996685 RMS(Int)= 0.00236649 Iteration 2 RMS(Cart)= 0.00336494 RMS(Int)= 0.00075374 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00075374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06411 0.01126 0.00000 0.00778 0.00778 2.07189 R2 2.58700 0.00193 0.00000 0.01742 0.01772 2.60472 R3 2.69773 -0.03251 0.00000 -0.03229 -0.03201 2.66572 R4 2.06344 0.01126 0.00000 0.00848 0.00848 2.07192 R5 2.71016 -0.03336 0.00000 -0.04529 -0.04520 2.66496 R6 2.05878 0.01166 0.00000 0.00841 0.00841 2.06719 R7 2.04380 0.00929 0.00000 0.00632 0.00632 2.05012 R8 4.64235 -0.04612 0.00000 -0.21876 -0.21871 4.42364 R9 2.06058 0.01165 0.00000 0.00634 0.00634 2.06692 R10 2.04676 0.00930 0.00000 0.00321 0.00321 2.04998 R11 4.32691 -0.04564 0.00000 0.10659 0.10633 4.43324 R12 2.04989 0.00932 0.00000 0.00386 0.00386 2.05374 R13 2.05758 0.01147 0.00000 0.00545 0.00545 2.06303 R14 2.69113 -0.02757 0.00000 -0.03891 -0.03921 2.65192 R15 2.05517 0.01142 0.00000 0.00807 0.00807 2.06324 R16 2.04723 0.00928 0.00000 0.00665 0.00665 2.05388 A1 2.00733 0.00312 0.00000 -0.00149 -0.00152 2.00581 A2 2.02556 -0.00333 0.00000 0.00181 0.00172 2.02728 A3 2.24650 0.00007 0.00000 -0.00119 -0.00111 2.24539 A4 2.00725 0.00326 0.00000 -0.00166 -0.00165 2.00560 A5 2.25232 -0.00016 0.00000 -0.00708 -0.00722 2.24509 A6 2.02016 -0.00323 0.00000 0.00748 0.00752 2.02767 A7 1.91291 0.00764 0.00000 0.01586 0.01614 1.92905 A8 2.08259 0.00851 0.00000 0.02081 0.02072 2.10331 A9 1.88619 -0.00387 0.00000 0.02475 0.02502 1.91121 A10 1.96549 0.00276 0.00000 0.00506 0.00344 1.96894 A11 1.88636 -0.00838 0.00000 -0.04374 -0.04424 1.84212 A12 1.70970 -0.01153 0.00000 -0.03545 -0.03559 1.67411 A13 1.90250 0.00794 0.00000 0.02800 0.02711 1.92961 A14 2.06318 0.00888 0.00000 0.04506 0.04160 2.10477 A15 1.95007 -0.00329 0.00000 -0.04558 -0.04522 1.90485 A16 1.95471 0.00285 0.00000 0.01750 0.01572 1.97043 A17 1.84019 -0.00903 0.00000 0.00431 0.00497 1.84517 A18 1.73608 -0.01146 0.00000 -0.06349 -0.06277 1.67330 A19 1.79792 -0.01084 0.00000 -0.03403 -0.03324 1.76469 A20 1.74655 -0.01335 0.00000 -0.05072 -0.05023 1.69632 A21 1.96028 0.00258 0.00000 -0.01458 -0.01498 1.94530 A22 1.95332 0.00189 0.00000 0.01707 0.01446 1.96778 A23 2.05525 0.00645 0.00000 0.03140 0.03028 2.08554 A24 1.92259 0.00876 0.00000 0.03194 0.03089 1.95349 A25 1.93108 0.00258 0.00000 0.02421 0.02380 1.95488 A26 1.75014 -0.01336 0.00000 -0.04086 -0.04085 1.70928 A27 1.78836 -0.01086 0.00000 -0.04213 -0.04215 1.74621 A28 1.93174 0.00853 0.00000 0.02100 0.02131 1.95306 A29 2.06723 0.00629 0.00000 0.01798 0.01800 2.08523 A30 1.96255 0.00173 0.00000 0.00548 0.00367 1.96622 D1 -0.01090 0.00000 0.00000 0.00756 0.00772 -0.00318 D2 3.03653 -0.00202 0.00000 -0.00905 -0.00863 3.02790 D3 -3.05429 0.00205 0.00000 0.01867 0.01869 -3.03560 D4 -0.00685 0.00003 0.00000 0.00205 0.00233 -0.00452 D5 -0.35805 -0.00530 0.00000 0.01483 0.01491 -0.34314 D6 1.94455 0.01546 0.00000 0.05999 0.06014 2.00468 D7 -2.40993 0.00271 0.00000 0.04425 0.04460 -2.36533 D8 2.68447 -0.00706 0.00000 0.00347 0.00367 2.68814 D9 -1.29612 0.01370 0.00000 0.04863 0.04891 -1.24721 D10 0.63259 0.00095 0.00000 0.03289 0.03337 0.66596 D11 -2.70640 0.00679 0.00000 0.00723 0.00794 -2.69846 D12 1.31887 -0.01294 0.00000 -0.08521 -0.08667 1.23220 D13 -0.67966 -0.00129 0.00000 0.00326 0.00366 -0.67600 D14 0.34046 0.00504 0.00000 -0.00990 -0.00902 0.33144 D15 -1.91746 -0.01468 0.00000 -0.10234 -0.10362 -2.02108 D16 2.36720 -0.00303 0.00000 -0.01387 -0.01329 2.35390 D17 -0.50574 -0.00158 0.00000 -0.00937 -0.00916 -0.51491 D18 -2.54536 -0.00545 0.00000 -0.02182 -0.02121 -2.56657 D19 1.71424 0.00052 0.00000 -0.00101 -0.00152 1.71272 D20 -2.57462 -0.00393 0.00000 -0.01777 -0.01704 -2.59166 D21 1.66894 -0.00780 0.00000 -0.03022 -0.02908 1.63986 D22 -0.35464 -0.00183 0.00000 -0.00941 -0.00939 -0.36404 D23 1.66643 0.00079 0.00000 0.00631 0.00601 1.67244 D24 -0.37319 -0.00308 0.00000 -0.00614 -0.00604 -0.37923 D25 -2.39678 0.00289 0.00000 0.01467 0.01365 -2.38312 D26 -1.66201 -0.00062 0.00000 0.01173 0.01253 -1.64948 D27 2.60574 0.00524 0.00000 0.02116 0.02161 2.62734 D28 0.56683 0.00141 0.00000 0.01808 0.01846 0.58529 D29 0.40232 0.00174 0.00000 0.02383 0.02404 0.42636 D30 -1.61312 0.00759 0.00000 0.03326 0.03312 -1.58000 D31 2.63115 0.00376 0.00000 0.03018 0.02997 2.66113 D32 2.42870 -0.00252 0.00000 0.01950 0.01881 2.44751 D33 0.41326 0.00333 0.00000 0.02893 0.02789 0.44115 D34 -1.62565 -0.00050 0.00000 0.02585 0.02475 -1.60091 D35 -0.02841 0.00005 0.00000 -0.01133 -0.01154 -0.03995 D36 1.89564 -0.00993 0.00000 -0.03581 -0.03594 1.85970 D37 -2.08441 0.00805 0.00000 0.01277 0.01289 -2.07152 D38 2.05571 -0.00765 0.00000 -0.04588 -0.04670 2.00901 D39 -2.30342 -0.01763 0.00000 -0.07037 -0.07110 -2.37452 D40 -0.00029 0.00035 0.00000 -0.02178 -0.02227 -0.02255 D41 -1.95892 0.00976 0.00000 0.03966 0.04009 -1.91883 D42 -0.03487 -0.00023 0.00000 0.01517 0.01569 -0.01918 D43 2.26827 0.01776 0.00000 0.06376 0.06453 2.33279 Item Value Threshold Converged? Maximum Force 0.046124 0.000450 NO RMS Force 0.011648 0.000300 NO Maximum Displacement 0.159721 0.001800 NO RMS Displacement 0.052826 0.001200 NO Predicted change in Energy=-2.275088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477265 5.004004 0.293272 2 1 0 3.103735 4.108882 0.384816 3 6 0 3.163729 6.198906 0.322405 4 1 0 4.250102 6.104756 0.436632 5 6 0 1.106903 4.781029 0.043685 6 1 0 0.948709 3.775708 -0.357498 7 1 0 0.360213 5.062977 0.778476 8 6 0 2.671676 7.502543 0.105196 9 1 0 3.471583 8.161808 -0.243860 10 1 0 2.022199 7.976055 0.833729 11 6 0 1.090581 7.449210 -1.627106 12 1 0 1.710196 7.700252 -2.483946 13 1 0 0.483833 8.289542 -1.284290 14 6 0 0.368032 6.246184 -1.625795 15 1 0 -0.652730 6.384579 -1.263910 16 1 0 0.420251 5.590052 -2.490688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096399 0.000000 3 C 1.378358 2.091816 0.000000 4 H 2.091688 2.302250 1.096411 0.000000 5 C 1.410639 2.134360 2.513681 3.433127 0.000000 6 H 2.066082 2.303514 3.352681 4.117560 1.093912 7 H 2.172742 2.931242 3.059091 4.041459 1.084877 8 C 2.513139 3.432463 1.410237 2.134265 3.139895 9 H 3.353938 4.117858 2.066014 2.302308 4.135705 10 H 3.054875 4.040578 2.173201 2.936494 3.416157 11 C 3.404376 4.388441 3.108343 4.006138 3.148174 12 H 3.946021 4.803092 3.498914 4.186467 3.908292 13 H 4.154182 5.208428 3.759531 4.681842 3.802815 14 C 3.110416 4.011819 3.407879 4.398190 2.340892 15 H 3.758679 4.691282 4.137177 5.196913 2.716153 16 H 3.510725 4.202794 3.976288 4.847874 2.747555 6 7 8 9 10 6 H 0.000000 7 H 1.814890 0.000000 8 C 4.131828 3.427484 0.000000 9 H 5.061193 4.508718 1.093764 0.000000 10 H 4.496033 3.354291 1.084801 1.815603 0.000000 11 C 3.889299 3.466175 2.345970 2.844351 2.683502 12 H 4.528100 4.406934 2.768968 2.886780 3.343707 13 H 4.631387 3.831580 2.708633 3.166301 2.636446 14 C 2.837078 2.679656 3.143492 3.900178 3.431906 15 H 3.192553 2.635152 3.765099 4.605323 3.753416 16 H 2.849843 3.311925 3.932576 4.579606 4.394428 11 12 13 14 15 11 C 0.000000 12 H 1.086793 0.000000 13 H 1.091707 1.813946 0.000000 14 C 1.403336 2.156883 2.074933 0.000000 15 H 2.074726 2.966969 2.218350 1.091819 0.000000 16 H 2.156753 2.473247 2.957480 1.086865 1.813159 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 1.424071 0.689180 0.182979 2 1 0 2.256435 1.149420 0.728360 3 6 0 1.425908 -0.689157 0.175589 4 1 0 2.261316 -1.152777 0.713424 5 6 0 0.439920 1.571579 -0.309689 6 1 0 0.481966 2.527587 0.220333 7 1 0 0.290429 1.689030 -1.377778 8 6 0 0.441913 -1.568291 -0.322051 9 1 0 0.494980 -2.533496 0.189694 10 1 0 0.277267 -1.665213 -1.389895 11 6 0 -1.682398 -0.703469 0.170856 12 1 0 -1.906573 -1.216875 1.102135 13 1 0 -2.206808 -1.133139 -0.684832 14 6 0 -1.685991 0.699458 0.137170 15 1 0 -2.195929 1.084278 -0.748236 16 1 0 -1.933622 1.255384 1.037671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1687841 3.1267769 1.9532511 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0500548865 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998692 0.004026 -0.002102 -0.050921 Ang= 5.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.181957979677 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0086 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=4.35D-01 Max=5.49D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.63D-02 Max=5.12D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.08D-02 Max=9.29D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.91D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.46D-04 Max=2.06D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.70D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.75D-06 Max=5.60D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-06 Max=1.50D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 32 RMS=2.76D-07 Max=2.83D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.50D-08 Max=2.61D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.96D-09 Max=2.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 70.69 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. Calling FoFJK, ICntrl= 100127 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 -0.028126647 0.009376726 -0.003583053 2 1 0.004561433 -0.008038848 -0.008146004 3 6 -0.022019517 0.019660430 -0.003467544 4 1 0.009417232 0.000392170 -0.007832135 5 6 0.029839438 0.004221054 0.001666047 6 1 -0.010146543 -0.004460063 -0.008792749 7 1 -0.010020122 0.019497555 -0.007163331 8 6 0.011461270 -0.028222692 0.001036259 9 1 -0.001069932 0.011366244 -0.008545854 10 1 -0.021456824 -0.000933768 -0.007931940 11 6 -0.013023932 -0.025906913 0.006913062 12 1 0.018890074 -0.002366666 0.003969147 13 1 0.009174616 0.011417299 0.015952230 14 6 0.016827552 0.023249771 0.006516425 15 1 -0.005576103 -0.013467876 0.015683839 16 1 0.011268004 -0.015784422 0.003725600 ------------------------------------------------------------------- Cartesian Forces: Max 0.029839438 RMS 0.013560960 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036469591 RMS 0.009427839 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.12617 0.00020 0.00224 0.00689 0.00803 Eigenvalues --- 0.01359 0.01452 0.01894 0.01995 0.02102 Eigenvalues --- 0.02170 0.02728 0.03185 0.03444 0.03468 Eigenvalues --- 0.04006 0.04133 0.04880 0.05482 0.05837 Eigenvalues --- 0.05960 0.06547 0.06673 0.07427 0.09763 Eigenvalues --- 0.12273 0.12603 0.13425 0.35669 0.35699 Eigenvalues --- 0.35909 0.35929 0.36047 0.36658 0.37783 Eigenvalues --- 0.38301 0.38632 0.39038 0.45035 0.56711 Eigenvalues --- 0.57653 0.69088 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R3 D6 1 -0.61017 -0.60957 0.16045 0.13766 -0.13758 R5 D15 R2 D9 D12 1 0.13720 0.13492 -0.13227 -0.12339 0.12049 RFO step: Lambda0=1.740908466D-03 Lambda=-5.64896599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.06642493 RMS(Int)= 0.00258377 Iteration 2 RMS(Cart)= 0.00202334 RMS(Int)= 0.00168784 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00168784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07189 0.00849 0.00000 0.01390 0.01390 2.08580 R2 2.60472 0.00189 0.00000 0.02436 0.02458 2.62930 R3 2.66572 -0.02353 0.00000 -0.05211 -0.05198 2.61374 R4 2.07192 0.00848 0.00000 0.01386 0.01386 2.08578 R5 2.66496 -0.02353 0.00000 -0.05191 -0.05176 2.61320 R6 2.06719 0.00879 0.00000 0.01194 0.01194 2.07913 R7 2.05012 0.00711 0.00000 0.00933 0.00933 2.05945 R8 4.42364 -0.03647 0.00000 -0.09731 -0.09738 4.32626 R9 2.06692 0.00880 0.00000 0.01190 0.01190 2.07882 R10 2.04998 0.00711 0.00000 0.00940 0.00940 2.05938 R11 4.43324 -0.03641 0.00000 -0.09924 -0.09933 4.33391 R12 2.05374 0.00709 0.00000 0.00946 0.00946 2.06320 R13 2.06303 0.00870 0.00000 0.01173 0.01173 2.07475 R14 2.65192 -0.01885 0.00000 -0.04980 -0.05002 2.60190 R15 2.06324 0.00870 0.00000 0.01176 0.01176 2.07500 R16 2.05388 0.00711 0.00000 0.00944 0.00944 2.06332 A1 2.00581 0.00219 0.00000 -0.00247 -0.00215 2.00366 A2 2.02728 -0.00228 0.00000 0.00323 0.00352 2.03080 A3 2.24539 -0.00007 0.00000 -0.00264 -0.00342 2.24197 A4 2.00560 0.00222 0.00000 -0.00228 -0.00198 2.00362 A5 2.24509 -0.00013 0.00000 -0.00285 -0.00362 2.24148 A6 2.02767 -0.00225 0.00000 0.00326 0.00355 2.03122 A7 1.92905 0.00653 0.00000 0.03981 0.03785 1.96690 A8 2.10331 0.00743 0.00000 0.05178 0.04781 2.15112 A9 1.91121 -0.00319 0.00000 -0.01972 -0.01911 1.89209 A10 1.96894 0.00169 0.00000 0.01732 0.01201 1.98095 A11 1.84212 -0.00716 0.00000 -0.03417 -0.03358 1.80855 A12 1.67411 -0.01067 0.00000 -0.09066 -0.08955 1.58457 A13 1.92961 0.00658 0.00000 0.04020 0.03823 1.96785 A14 2.10477 0.00728 0.00000 0.05056 0.04668 2.15145 A15 1.90485 -0.00318 0.00000 -0.01928 -0.01869 1.88616 A16 1.97043 0.00166 0.00000 0.01713 0.01183 1.98225 A17 1.84517 -0.00724 0.00000 -0.03542 -0.03483 1.81034 A18 1.67330 -0.01052 0.00000 -0.08933 -0.08826 1.58504 A19 1.76469 -0.00959 0.00000 -0.06851 -0.06762 1.69707 A20 1.69632 -0.01191 0.00000 -0.08220 -0.08147 1.61485 A21 1.94530 0.00215 0.00000 0.00840 0.00834 1.95363 A22 1.96778 0.00078 0.00000 0.01659 0.00995 1.97773 A23 2.08554 0.00547 0.00000 0.03968 0.03774 2.12328 A24 1.95349 0.00745 0.00000 0.04592 0.04437 1.99786 A25 1.95488 0.00222 0.00000 0.00877 0.00868 1.96356 A26 1.70928 -0.01186 0.00000 -0.08103 -0.08032 1.62896 A27 1.74621 -0.00980 0.00000 -0.07028 -0.06934 1.67687 A28 1.95306 0.00741 0.00000 0.04528 0.04377 1.99683 A29 2.08523 0.00559 0.00000 0.04057 0.03861 2.12384 A30 1.96622 0.00079 0.00000 0.01680 0.01013 1.97635 D1 -0.00318 0.00001 0.00000 -0.00022 -0.00021 -0.00339 D2 3.02790 -0.00200 0.00000 -0.02139 -0.02123 3.00667 D3 -3.03560 0.00205 0.00000 0.02130 0.02114 -3.01445 D4 -0.00452 0.00003 0.00000 0.00012 0.00013 -0.00439 D5 -0.34314 -0.00374 0.00000 0.01241 0.01126 -0.33189 D6 2.00468 0.01497 0.00000 0.14491 0.14669 2.15138 D7 -2.36533 0.00306 0.00000 0.04255 0.04212 -2.32321 D8 2.68814 -0.00556 0.00000 -0.00964 -0.01068 2.67746 D9 -1.24721 0.01315 0.00000 0.12287 0.12475 -1.12246 D10 0.66596 0.00124 0.00000 0.02050 0.02018 0.68614 D11 -2.69846 0.00564 0.00000 0.01059 0.01164 -2.68682 D12 1.23220 -0.01308 0.00000 -0.12186 -0.12369 1.10850 D13 -0.67600 -0.00125 0.00000 -0.02072 -0.02040 -0.69640 D14 0.33144 0.00384 0.00000 -0.01111 -0.00996 0.32148 D15 -2.02108 -0.01487 0.00000 -0.14356 -0.14529 -2.16638 D16 2.35390 -0.00304 0.00000 -0.04242 -0.04200 2.31191 D17 -0.51491 -0.00158 0.00000 -0.01968 -0.01993 -0.53484 D18 -2.56657 -0.00458 0.00000 -0.03169 -0.03085 -2.59742 D19 1.71272 -0.00002 0.00000 -0.01161 -0.01323 1.69949 D20 -2.59166 -0.00364 0.00000 -0.03737 -0.03649 -2.62814 D21 1.63986 -0.00663 0.00000 -0.04938 -0.04740 1.59246 D22 -0.36404 -0.00207 0.00000 -0.02930 -0.02979 -0.39382 D23 1.67244 0.00017 0.00000 -0.01484 -0.01467 1.65777 D24 -0.37923 -0.00282 0.00000 -0.02685 -0.02559 -0.40482 D25 -2.38312 0.00174 0.00000 -0.00677 -0.00797 -2.39110 D26 -1.64948 -0.00005 0.00000 0.01108 0.01269 -1.63679 D27 2.62734 0.00462 0.00000 0.03216 0.03133 2.65867 D28 0.58529 0.00150 0.00000 0.01905 0.01928 0.60457 D29 0.42636 0.00206 0.00000 0.02891 0.02940 0.45576 D30 -1.58000 0.00673 0.00000 0.04999 0.04803 -1.53197 D31 2.66113 0.00361 0.00000 0.03689 0.03598 2.69711 D32 2.44751 -0.00180 0.00000 0.00598 0.00723 2.45474 D33 0.44115 0.00287 0.00000 0.02707 0.02586 0.46701 D34 -1.60091 -0.00025 0.00000 0.01396 0.01381 -1.58709 D35 -0.03995 -0.00009 0.00000 -0.00019 -0.00016 -0.04012 D36 1.85970 -0.00908 0.00000 -0.06827 -0.06898 1.79071 D37 -2.07152 0.00734 0.00000 0.05855 0.05952 -2.01200 D38 2.00901 -0.00734 0.00000 -0.05740 -0.05832 1.95069 D39 -2.37452 -0.01634 0.00000 -0.12548 -0.12714 -2.50166 D40 -0.02255 0.00009 0.00000 0.00134 0.00136 -0.02119 D41 -1.91883 0.00907 0.00000 0.06951 0.07026 -1.84857 D42 -0.01918 0.00007 0.00000 0.00143 0.00144 -0.01774 D43 2.33279 0.01649 0.00000 0.12825 0.12994 2.46273 Item Value Threshold Converged? Maximum Force 0.036470 0.000450 NO RMS Force 0.009428 0.000300 NO Maximum Displacement 0.188139 0.001800 NO RMS Displacement 0.066592 0.001200 NO Predicted change in Energy=-3.025427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.451774 5.011589 0.266221 2 1 0 3.087787 4.110921 0.316838 3 6 0 3.144701 6.217780 0.295378 4 1 0 4.241641 6.119863 0.368791 5 6 0 1.103394 4.799370 0.042852 6 1 0 0.894412 3.805211 -0.379619 7 1 0 0.322790 5.159820 0.712501 8 6 0 2.653408 7.496067 0.103339 9 1 0 3.418035 8.194342 -0.268007 10 1 0 1.922640 7.961260 0.764536 11 6 0 1.115420 7.419152 -1.596188 12 1 0 1.796180 7.678195 -2.409507 13 1 0 0.563002 8.281544 -1.200556 14 6 0 0.406638 6.238732 -1.595418 15 1 0 -0.607782 6.318815 -1.182824 16 1 0 0.482233 5.523825 -2.417220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103756 0.000000 3 C 1.391365 2.107737 0.000000 4 H 2.107705 2.317311 1.103746 0.000000 5 C 1.383133 2.118217 2.498518 3.420312 0.000000 6 H 2.073121 2.321510 3.367479 4.137835 1.100231 7 H 2.180300 2.983613 3.042442 4.049347 1.089815 8 C 2.497962 3.419573 1.382846 2.118226 3.111009 9 H 3.368824 4.138289 2.073381 2.321056 4.120683 10 H 3.037904 4.047606 2.180198 2.987494 3.345077 11 C 3.324269 4.300499 3.023127 3.914403 3.090284 12 H 3.834072 4.671900 3.356743 4.015920 3.844691 13 H 4.051111 5.105989 3.627962 4.546218 3.736794 14 C 3.025584 3.920824 3.327542 4.310393 2.289358 15 H 3.628974 4.558619 4.034404 5.095487 2.595981 16 H 3.367838 4.032405 3.863742 4.717019 2.638680 6 7 8 9 10 6 H 0.000000 7 H 1.831514 0.000000 8 C 4.117005 3.355728 0.000000 9 H 5.064149 4.444126 1.100064 0.000000 10 H 4.431601 3.226499 1.089774 1.832124 0.000000 11 C 3.819614 3.326092 2.293407 2.768939 2.553136 12 H 4.464710 4.273175 2.661280 2.735479 3.189149 13 H 4.563039 3.669149 2.585907 3.004740 2.410972 14 C 2.763714 2.549034 3.084581 3.828177 3.291618 15 H 3.036433 2.408628 3.698040 4.534500 3.590665 16 H 2.697284 3.154850 3.867423 4.513282 4.259041 11 12 13 14 15 11 C 0.000000 12 H 1.091799 0.000000 13 H 1.097912 1.829295 0.000000 14 C 1.376867 2.160004 2.086491 0.000000 15 H 2.085914 3.021870 2.285466 1.098042 0.000000 16 H 2.160389 2.523455 3.015262 1.091863 1.828626 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 1.389055 0.694740 0.175972 2 1 0 2.209766 1.155051 0.752881 3 6 0 1.389694 -0.696606 0.168583 4 1 0 2.212780 -1.162208 0.737790 5 6 0 0.427956 1.557119 -0.319657 6 1 0 0.423499 2.529173 0.195706 7 1 0 0.174264 1.624866 -1.377366 8 6 0 0.427020 -1.553865 -0.332046 9 1 0 0.430714 -2.534882 0.165681 10 1 0 0.159602 -1.601584 -1.387422 11 6 0 -1.633382 -0.689301 0.184664 12 1 0 -1.784643 -1.240873 1.114671 13 1 0 -2.105141 -1.165701 -0.684759 14 6 0 -1.636427 0.687181 0.152248 15 1 0 -2.094774 1.118885 -0.747332 16 1 0 -1.809567 1.281669 1.051565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2072610 3.3058294 2.0354713 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2277196531 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000046 -0.004393 0.000346 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.152030986080 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0071 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=4.12D-01 Max=5.07D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.10D-02 Max=4.61D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.53D-03 Max=8.10D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.74D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.09D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.11D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.22D-06 Max=4.84D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=9.42D-07 Max=1.05D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=1.86D-07 Max=1.80D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.42D-08 Max=1.99D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.40D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 66.51 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. Calling FoFJK, ICntrl= 100127 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 -0.010469863 0.005703674 0.000781363 2 1 0.002888039 -0.003139131 -0.008568778 3 6 -0.010080585 0.006117244 0.000737865 4 1 0.004358269 -0.000608306 -0.008385679 5 6 0.012491675 -0.005467163 0.005461555 6 1 -0.007834494 -0.001357345 -0.003386159 7 1 -0.004689868 0.015948895 -0.008313943 8 6 0.010804681 -0.008423603 0.005430221 9 1 -0.002761648 0.007565477 -0.003349319 10 1 -0.015673811 -0.003660206 -0.008936465 11 6 -0.010433189 -0.006704440 -0.001459312 12 1 0.013121475 -0.003771490 0.005220622 13 1 0.008605659 0.005815912 0.010840542 14 6 0.000843764 0.012268631 -0.001646840 15 1 -0.001022924 -0.010280795 0.010498188 16 1 0.009852820 -0.010007354 0.005076138 ------------------------------------------------------------------- Cartesian Forces: Max 0.015948895 RMS 0.007800430 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020107662 RMS 0.005662676 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08950 0.00046 0.00307 0.00810 0.01328 Eigenvalues --- 0.01423 0.01581 0.01937 0.02018 0.02311 Eigenvalues --- 0.02400 0.03036 0.03226 0.03536 0.03549 Eigenvalues --- 0.04090 0.04496 0.05147 0.05710 0.05936 Eigenvalues --- 0.06154 0.06479 0.06993 0.07041 0.09365 Eigenvalues --- 0.12407 0.12645 0.13518 0.34899 0.34915 Eigenvalues --- 0.35011 0.35162 0.35180 0.35713 0.37461 Eigenvalues --- 0.37742 0.37908 0.38238 0.48582 0.62877 Eigenvalues --- 0.63128 0.70443 Eigenvectors required to have negative eigenvalues: R11 R8 D6 D15 D9 1 -0.60036 -0.59939 -0.15588 0.15294 -0.14679 D12 D43 D39 R14 R2 1 0.14355 -0.14206 0.13428 0.13179 -0.12511 RFO step: Lambda0=1.959784923D-04 Lambda=-3.24882217D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.08197874 RMS(Int)= 0.00276403 Iteration 2 RMS(Cart)= 0.00253532 RMS(Int)= 0.00150068 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00150068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00150068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08580 0.00383 0.00000 0.00744 0.00744 2.09324 R2 2.62930 0.00101 0.00000 0.00742 0.00736 2.63666 R3 2.61374 -0.00759 0.00000 -0.01878 -0.01883 2.59491 R4 2.08578 0.00383 0.00000 0.00737 0.00737 2.09314 R5 2.61320 -0.00760 0.00000 -0.01858 -0.01861 2.59459 R6 2.07913 0.00401 0.00000 0.00452 0.00452 2.08366 R7 2.05945 0.00353 0.00000 0.00816 0.00816 2.06762 R8 4.32626 -0.02003 0.00000 -0.13868 -0.13865 4.18761 R9 2.07882 0.00401 0.00000 0.00447 0.00447 2.08329 R10 2.05938 0.00353 0.00000 0.00827 0.00827 2.06764 R11 4.33391 -0.02011 0.00000 -0.14346 -0.14344 4.19048 R12 2.06320 0.00340 0.00000 0.00581 0.00581 2.06901 R13 2.07475 0.00414 0.00000 0.00752 0.00752 2.08227 R14 2.60190 -0.00521 0.00000 -0.01530 -0.01524 2.58666 R15 2.07500 0.00414 0.00000 0.00739 0.00739 2.08239 R16 2.06332 0.00341 0.00000 0.00591 0.00591 2.06923 A1 2.00366 0.00079 0.00000 0.00431 0.00475 2.00841 A2 2.03080 -0.00075 0.00000 0.00448 0.00494 2.03574 A3 2.24197 -0.00022 0.00000 -0.01132 -0.01250 2.22947 A4 2.00362 0.00082 0.00000 0.00467 0.00510 2.00872 A5 2.24148 -0.00027 0.00000 -0.01183 -0.01298 2.22849 A6 2.03122 -0.00072 0.00000 0.00468 0.00514 2.03636 A7 1.96690 0.00425 0.00000 0.04229 0.04016 2.00705 A8 2.15112 0.00428 0.00000 0.02683 0.02281 2.17393 A9 1.89209 -0.00233 0.00000 -0.02936 -0.02961 1.86248 A10 1.98095 0.00037 0.00000 0.01680 0.01258 1.99353 A11 1.80855 -0.00441 0.00000 -0.03565 -0.03434 1.77421 A12 1.58457 -0.00776 0.00000 -0.07354 -0.07295 1.51162 A13 1.96785 0.00430 0.00000 0.04302 0.04086 2.00871 A14 2.15145 0.00416 0.00000 0.02543 0.02155 2.17300 A15 1.88616 -0.00230 0.00000 -0.02869 -0.02899 1.85717 A16 1.98225 0.00035 0.00000 0.01662 0.01237 1.99462 A17 1.81034 -0.00452 0.00000 -0.03785 -0.03653 1.77381 A18 1.58504 -0.00764 0.00000 -0.07178 -0.07122 1.51382 A19 1.69707 -0.00689 0.00000 -0.07151 -0.07039 1.62667 A20 1.61485 -0.00820 0.00000 -0.07175 -0.07083 1.54402 A21 1.95363 0.00135 0.00000 0.00746 0.00709 1.96073 A22 1.97773 -0.00018 0.00000 0.01720 0.01143 1.98916 A23 2.12328 0.00358 0.00000 0.03102 0.02903 2.15231 A24 1.99786 0.00462 0.00000 0.03379 0.03200 2.02986 A25 1.96356 0.00138 0.00000 0.00725 0.00688 1.97045 A26 1.62896 -0.00812 0.00000 -0.07100 -0.07010 1.55886 A27 1.67687 -0.00703 0.00000 -0.07206 -0.07091 1.60596 A28 1.99683 0.00457 0.00000 0.03329 0.03152 2.02835 A29 2.12384 0.00366 0.00000 0.03129 0.02927 2.15311 A30 1.97635 -0.00017 0.00000 0.01783 0.01208 1.98843 D1 -0.00339 -0.00001 0.00000 -0.00025 -0.00025 -0.00364 D2 3.00667 -0.00173 0.00000 -0.02335 -0.02353 2.98314 D3 -3.01445 0.00174 0.00000 0.02353 0.02370 -2.99076 D4 -0.00439 0.00002 0.00000 0.00043 0.00042 -0.00397 D5 -0.33189 -0.00128 0.00000 0.03634 0.03527 -0.29661 D6 2.15138 0.01282 0.00000 0.17825 0.17949 2.33087 D7 -2.32321 0.00315 0.00000 0.07418 0.07388 -2.24933 D8 2.67746 -0.00296 0.00000 0.01221 0.01096 2.68842 D9 -1.12246 0.01115 0.00000 0.15412 0.15518 -0.96728 D10 0.68614 0.00148 0.00000 0.05006 0.04957 0.73571 D11 -2.68682 0.00303 0.00000 -0.01101 -0.00975 -2.69657 D12 1.10850 -0.01108 0.00000 -0.15276 -0.15377 0.95473 D13 -0.69640 -0.00151 0.00000 -0.05086 -0.05041 -0.74681 D14 0.32148 0.00138 0.00000 -0.03444 -0.03337 0.28810 D15 -2.16638 -0.01272 0.00000 -0.17619 -0.17740 -2.34378 D16 2.31191 -0.00316 0.00000 -0.07429 -0.07404 2.23787 D17 -0.53484 -0.00168 0.00000 -0.04778 -0.04833 -0.58316 D18 -2.59742 -0.00313 0.00000 -0.05157 -0.05098 -2.64840 D19 1.69949 -0.00103 0.00000 -0.05156 -0.05298 1.64651 D20 -2.62814 -0.00318 0.00000 -0.06410 -0.06380 -2.69194 D21 1.59246 -0.00463 0.00000 -0.06790 -0.06645 1.52601 D22 -0.39382 -0.00253 0.00000 -0.06788 -0.06845 -0.46227 D23 1.65777 -0.00089 0.00000 -0.05702 -0.05693 1.60084 D24 -0.40482 -0.00234 0.00000 -0.06081 -0.05958 -0.46439 D25 -2.39110 -0.00024 0.00000 -0.06079 -0.06158 -2.45267 D26 -1.63679 0.00095 0.00000 0.04973 0.05115 -1.58564 D27 2.65867 0.00316 0.00000 0.05113 0.05050 2.70917 D28 0.60457 0.00160 0.00000 0.04599 0.04651 0.65108 D29 0.45576 0.00249 0.00000 0.06626 0.06684 0.52260 D30 -1.53197 0.00469 0.00000 0.06766 0.06619 -1.46578 D31 2.69711 0.00313 0.00000 0.06252 0.06221 2.75932 D32 2.45474 0.00017 0.00000 0.05895 0.05981 2.51455 D33 0.46701 0.00238 0.00000 0.06034 0.05916 0.52617 D34 -1.58709 0.00082 0.00000 0.05521 0.05517 -1.53192 D35 -0.04012 -0.00005 0.00000 0.00035 0.00039 -0.03973 D36 1.79071 -0.00671 0.00000 -0.06434 -0.06488 1.72583 D37 -2.01200 0.00584 0.00000 0.07095 0.07171 -1.94030 D38 1.95069 -0.00581 0.00000 -0.06944 -0.07015 1.88054 D39 -2.50166 -0.01247 0.00000 -0.13413 -0.13542 -2.63708 D40 -0.02119 0.00009 0.00000 0.00116 0.00117 -0.02003 D41 -1.84857 0.00674 0.00000 0.06575 0.06634 -1.78222 D42 -0.01774 0.00008 0.00000 0.00107 0.00108 -0.01666 D43 2.46273 0.01263 0.00000 0.13636 0.13766 2.60040 Item Value Threshold Converged? Maximum Force 0.020108 0.000450 NO RMS Force 0.005663 0.000300 NO Maximum Displacement 0.247968 0.001800 NO RMS Displacement 0.082055 0.001200 NO Predicted change in Energy=-2.111215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433520 5.020471 0.225872 2 1 0 3.069675 4.113794 0.210752 3 6 0 3.128501 6.229992 0.254341 4 1 0 4.232245 6.137449 0.262035 5 6 0 1.085396 4.829745 0.047606 6 1 0 0.805480 3.852012 -0.378381 7 1 0 0.306687 5.291039 0.662383 8 6 0 2.617095 7.495528 0.105981 9 1 0 3.330504 8.246831 -0.270769 10 1 0 1.803830 7.910030 0.709262 11 6 0 1.157505 7.389976 -1.560086 12 1 0 1.909054 7.640711 -2.315766 13 1 0 0.646721 8.265928 -1.128840 14 6 0 0.452829 6.216500 -1.560923 15 1 0 -0.554277 6.253130 -1.115168 16 1 0 0.571508 5.443350 -2.327184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107694 0.000000 3 C 1.395261 2.117464 0.000000 4 H 2.117631 2.334390 1.107644 0.000000 5 C 1.373168 2.115790 2.485499 3.414488 0.000000 6 H 2.093067 2.354185 3.384014 4.168462 1.102624 7 H 2.187960 3.037101 3.001794 4.035678 1.094135 8 C 2.484750 3.413492 1.372999 2.115996 3.075046 9 H 3.385356 4.169159 2.093844 2.355102 4.101018 10 H 2.996619 4.032652 2.187289 3.039614 3.231423 11 C 3.229925 4.186362 2.919337 3.787212 3.024013 12 H 3.687905 4.491043 3.175315 3.781808 3.763704 13 H 3.944729 4.990534 3.495347 4.395559 3.658390 14 C 2.923398 3.795799 3.233355 4.196833 2.215986 15 H 3.499252 4.412239 3.929242 4.982054 2.463046 16 H 3.188104 3.801273 3.717699 4.537271 2.506037 6 7 8 9 10 6 H 0.000000 7 H 1.844663 0.000000 8 C 4.097775 3.241503 0.000000 9 H 5.069690 4.330237 1.102428 0.000000 10 H 4.318238 3.017077 1.094148 1.845163 0.000000 11 C 3.746670 3.173137 2.217504 2.668045 2.416223 12 H 4.396087 4.117999 2.527302 2.563184 3.038815 13 H 4.480073 3.489136 2.449627 2.817684 2.200950 14 C 2.667128 2.412660 3.016377 3.750701 3.137991 15 H 2.856075 2.196945 3.618337 4.447401 3.410943 16 H 2.526843 3.005136 3.783669 4.438514 4.101602 11 12 13 14 15 11 C 0.000000 12 H 1.094873 0.000000 13 H 1.101892 1.842057 0.000000 14 C 1.368800 2.172270 2.103437 0.000000 15 H 2.102515 3.071615 2.343915 1.101954 0.000000 16 H 2.172829 2.572461 3.067350 1.094990 1.841771 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 1.352682 0.692884 0.178007 2 1 0 2.144219 1.156928 0.798586 3 6 0 1.348907 -0.702352 0.170724 4 1 0 2.139996 -1.177409 0.783401 5 6 0 0.406878 1.538674 -0.347050 6 1 0 0.354693 2.532044 0.128632 7 1 0 0.066764 1.520468 -1.386820 8 6 0 0.395859 -1.536326 -0.359665 9 1 0 0.343387 -2.537546 0.098761 10 1 0 0.044331 -1.496514 -1.395041 11 6 0 -1.570127 -0.681432 0.207238 12 1 0 -1.624598 -1.262416 1.133648 13 1 0 -2.009622 -1.189414 -0.666241 14 6 0 -1.570710 0.687030 0.176825 15 1 0 -1.996164 1.153695 -0.726234 16 1 0 -1.643940 1.309300 1.074835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2387999 3.5339863 2.1427974 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6010440849 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000189 -0.006271 0.001396 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.131329368886 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0062 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=3.95D-01 Max=4.73D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.62D-02 Max=3.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.17D-03 Max=6.73D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.51D-03 Max=1.16D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.85D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.82D-05 Max=1.35D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.35D-06 Max=3.55D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=7.41D-07 Max=8.65D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.53D-07 Max=1.60D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.02D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.81D-09 Max=2.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 63.80 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. Calling FoFJK, ICntrl= 100127 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 -0.001065820 0.001277746 0.001812535 2 1 0.001083869 -0.000193727 -0.006483290 3 6 -0.001611973 0.000201599 0.001810828 4 1 0.000862331 -0.000611280 -0.006408590 5 6 0.002571695 -0.005634531 0.005132089 6 1 -0.005034996 -0.000159697 0.000828156 7 1 0.000220624 0.009483712 -0.004608739 8 6 0.005932743 0.000303345 0.005195550 9 1 -0.002466222 0.004351385 0.000775572 10 1 -0.007799904 -0.004735074 -0.004968990 11 6 -0.005976778 0.002238011 -0.003309757 12 1 0.006355176 -0.004404820 0.003249319 13 1 0.004762569 0.002601881 0.003786324 14 6 -0.004895528 0.004286973 -0.003538204 15 1 -0.000053862 -0.005400772 0.003590413 16 1 0.007116076 -0.003604753 0.003136785 ------------------------------------------------------------------- Cartesian Forces: Max 0.009483712 RMS 0.004162002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007350515 RMS 0.002577325 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07694 0.00074 0.00383 0.00871 0.01519 Eigenvalues --- 0.01665 0.01772 0.02075 0.02182 0.02553 Eigenvalues --- 0.02859 0.03183 0.03371 0.03881 0.03908 Eigenvalues --- 0.04358 0.05202 0.05436 0.05691 0.05906 Eigenvalues --- 0.06102 0.06699 0.08241 0.08643 0.09546 Eigenvalues --- 0.12413 0.12591 0.13763 0.34441 0.34530 Eigenvalues --- 0.34583 0.34709 0.34721 0.35232 0.37036 Eigenvalues --- 0.37229 0.37368 0.37755 0.49419 0.64427 Eigenvalues --- 0.64986 0.71723 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D6 D15 1 0.57494 0.57385 0.17343 0.17194 -0.16902 D9 D12 D39 A12 A18 1 0.16827 -0.16506 -0.16442 -0.13772 -0.13695 RFO step: Lambda0=9.226305185D-05 Lambda=-1.50723333D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10687496 RMS(Int)= 0.00466336 Iteration 2 RMS(Cart)= 0.00590907 RMS(Int)= 0.00140774 Iteration 3 RMS(Cart)= 0.00001618 RMS(Int)= 0.00140768 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09324 0.00087 0.00000 -0.00169 -0.00169 2.09155 R2 2.63666 -0.00016 0.00000 -0.00754 -0.00862 2.62804 R3 2.59491 -0.00051 0.00000 0.00689 0.00624 2.60115 R4 2.09314 0.00087 0.00000 -0.00176 -0.00176 2.09138 R5 2.59459 -0.00052 0.00000 0.00707 0.00647 2.60106 R6 2.08366 0.00110 0.00000 -0.00134 -0.00134 2.08232 R7 2.06762 0.00125 0.00000 0.00628 0.00628 2.07389 R8 4.18761 -0.00593 0.00000 -0.13314 -0.13275 4.05486 R9 2.08329 0.00110 0.00000 -0.00129 -0.00129 2.08200 R10 2.06764 0.00126 0.00000 0.00645 0.00645 2.07409 R11 4.19048 -0.00605 0.00000 -0.13910 -0.13868 4.05180 R12 2.06901 0.00111 0.00000 0.00337 0.00337 2.07238 R13 2.08227 0.00134 0.00000 0.00282 0.00282 2.08509 R14 2.58666 0.00014 0.00000 0.01348 0.01457 2.60122 R15 2.08239 0.00132 0.00000 0.00255 0.00255 2.08494 R16 2.06923 0.00112 0.00000 0.00340 0.00340 2.07263 A1 2.00841 0.00025 0.00000 0.02047 0.02212 2.03053 A2 2.03574 -0.00006 0.00000 0.01454 0.01643 2.05217 A3 2.22947 -0.00031 0.00000 -0.03634 -0.04016 2.18932 A4 2.00872 0.00027 0.00000 0.02083 0.02247 2.03119 A5 2.22849 -0.00035 0.00000 -0.03688 -0.04065 2.18784 A6 2.03636 -0.00005 0.00000 0.01480 0.01666 2.05302 A7 2.00705 0.00188 0.00000 0.03253 0.03145 2.03850 A8 2.17393 0.00105 0.00000 -0.01349 -0.01362 2.16032 A9 1.86248 -0.00154 0.00000 -0.04797 -0.05230 1.81018 A10 1.99353 0.00003 0.00000 0.01277 0.01232 2.00585 A11 1.77421 -0.00188 0.00000 -0.02951 -0.02618 1.74803 A12 1.51162 -0.00277 0.00000 0.01160 0.01169 1.52331 A13 2.00871 0.00191 0.00000 0.03306 0.03192 2.04063 A14 2.17300 0.00099 0.00000 -0.01436 -0.01441 2.15859 A15 1.85717 -0.00153 0.00000 -0.04829 -0.05261 1.80456 A16 1.99462 0.00002 0.00000 0.01252 0.01210 2.00672 A17 1.77381 -0.00197 0.00000 -0.03062 -0.02729 1.74652 A18 1.51382 -0.00269 0.00000 0.01355 0.01365 1.52747 A19 1.62667 -0.00321 0.00000 -0.03625 -0.03505 1.59162 A20 1.54402 -0.00302 0.00000 -0.00958 -0.00821 1.53581 A21 1.96073 0.00030 0.00000 -0.00656 -0.00971 1.95101 A22 1.98916 -0.00009 0.00000 0.01489 0.01412 2.00328 A23 2.15231 0.00137 0.00000 -0.00023 -0.00033 2.15198 A24 2.02986 0.00151 0.00000 0.01307 0.01255 2.04242 A25 1.97045 0.00030 0.00000 -0.00836 -0.01149 1.95896 A26 1.55886 -0.00301 0.00000 -0.01199 -0.01071 1.54815 A27 1.60596 -0.00323 0.00000 -0.03280 -0.03152 1.57444 A28 2.02835 0.00149 0.00000 0.01284 0.01234 2.04069 A29 2.15311 0.00138 0.00000 -0.00041 -0.00053 2.15258 A30 1.98843 -0.00006 0.00000 0.01572 0.01494 2.00337 D1 -0.00364 -0.00001 0.00000 0.00018 0.00017 -0.00348 D2 2.98314 -0.00097 0.00000 -0.00781 -0.00929 2.97385 D3 -2.99076 0.00099 0.00000 0.00888 0.01031 -2.98045 D4 -0.00397 0.00002 0.00000 0.00088 0.00085 -0.00312 D5 -0.29661 0.00081 0.00000 0.09059 0.08953 -0.20709 D6 2.33087 0.00735 0.00000 0.16549 0.16630 2.49716 D7 -2.24933 0.00310 0.00000 0.13973 0.13874 -2.11058 D8 2.68842 -0.00017 0.00000 0.08213 0.07962 2.76805 D9 -0.96728 0.00637 0.00000 0.15703 0.15639 -0.81089 D10 0.73571 0.00212 0.00000 0.13128 0.12884 0.86455 D11 -2.69657 0.00022 0.00000 -0.08090 -0.07838 -2.77495 D12 0.95473 -0.00630 0.00000 -0.15506 -0.15441 0.80032 D13 -0.74681 -0.00215 0.00000 -0.13141 -0.12903 -0.87584 D14 0.28810 -0.00074 0.00000 -0.08864 -0.08759 0.20052 D15 -2.34378 -0.00726 0.00000 -0.16280 -0.16361 -2.50739 D16 2.23787 -0.00311 0.00000 -0.13915 -0.13824 2.09963 D17 -0.58316 -0.00196 0.00000 -0.12277 -0.12309 -0.70626 D18 -2.64840 -0.00224 0.00000 -0.12951 -0.12936 -2.77776 D19 1.64651 -0.00208 0.00000 -0.14476 -0.14449 1.50202 D20 -2.69194 -0.00254 0.00000 -0.12531 -0.12633 -2.81827 D21 1.52601 -0.00283 0.00000 -0.13205 -0.13259 1.39341 D22 -0.46227 -0.00266 0.00000 -0.14730 -0.14772 -0.60999 D23 1.60084 -0.00197 0.00000 -0.13986 -0.14031 1.46053 D24 -0.46439 -0.00225 0.00000 -0.14661 -0.14658 -0.61097 D25 -2.45267 -0.00209 0.00000 -0.16185 -0.16170 -2.61438 D26 -1.58564 0.00201 0.00000 0.14007 0.13980 -1.44583 D27 2.70917 0.00223 0.00000 0.12548 0.12532 2.83449 D28 0.65108 0.00188 0.00000 0.11668 0.11699 0.76807 D29 0.52260 0.00261 0.00000 0.14287 0.14332 0.66592 D30 -1.46578 0.00283 0.00000 0.12828 0.12884 -1.33694 D31 2.75932 0.00248 0.00000 0.11948 0.12051 2.87982 D32 2.51455 0.00203 0.00000 0.15746 0.15733 2.67188 D33 0.52617 0.00225 0.00000 0.14286 0.14285 0.66902 D34 -1.53192 0.00191 0.00000 0.13407 0.13452 -1.39740 D35 -0.03973 0.00001 0.00000 0.00328 0.00339 -0.03634 D36 1.72583 -0.00274 0.00000 -0.00962 -0.01017 1.71567 D37 -1.94030 0.00327 0.00000 0.05561 0.05596 -1.88433 D38 1.88054 -0.00322 0.00000 -0.05229 -0.05253 1.82801 D39 -2.63708 -0.00597 0.00000 -0.06519 -0.06609 -2.70317 D40 -0.02003 0.00004 0.00000 0.00004 0.00004 -0.01999 D41 -1.78222 0.00278 0.00000 0.01218 0.01283 -1.76939 D42 -0.01666 0.00003 0.00000 -0.00072 -0.00073 -0.01739 D43 2.60040 0.00604 0.00000 0.06451 0.06540 2.66580 Item Value Threshold Converged? Maximum Force 0.007351 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.337258 0.001800 NO RMS Displacement 0.108716 0.001200 NO Predicted change in Energy=-1.209388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430261 5.026244 0.157084 2 1 0 3.040786 4.111323 0.033846 3 6 0 3.123391 6.231600 0.184183 4 1 0 4.223708 6.168460 0.083566 5 6 0 1.062036 4.893790 0.085779 6 1 0 0.674795 3.931678 -0.286510 7 1 0 0.360501 5.465760 0.706354 8 6 0 2.549098 7.481723 0.140391 9 1 0 3.192407 8.315072 -0.184467 10 1 0 1.681745 7.774591 0.745836 11 6 0 1.219229 7.358888 -1.536989 12 1 0 2.040110 7.571083 -2.232534 13 1 0 0.703485 8.251711 -1.144143 14 6 0 0.510628 6.178788 -1.541773 15 1 0 -0.515044 6.210309 -1.136456 16 1 0 0.699140 5.365467 -2.253050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106801 0.000000 3 C 1.390700 2.127204 0.000000 4 H 2.127560 2.373518 1.106711 0.000000 5 C 1.376470 2.128475 2.459390 3.408953 0.000000 6 H 2.115777 2.394330 3.392170 4.211287 1.101914 7 H 2.186042 3.077449 2.914229 3.975678 1.097458 8 C 2.458410 3.407742 1.376423 2.128899 2.985253 9 H 3.393216 4.212144 2.116961 2.396532 4.039391 10 H 2.908663 3.971581 2.185090 3.078934 3.019723 11 C 3.126934 4.041321 2.803399 3.615275 2.955468 12 H 3.512648 4.255323 2.967867 3.478473 3.674112 13 H 3.883116 4.898311 3.420708 4.270735 3.594008 14 C 2.810599 3.627490 3.131811 4.053245 2.145738 15 H 3.427839 4.291768 3.870756 4.893463 2.390451 16 H 2.986738 3.505150 3.545037 4.304318 2.413357 6 7 8 9 10 6 H 0.000000 7 H 1.854175 0.000000 8 C 4.037088 3.028923 0.000000 9 H 5.055979 4.114830 1.101748 0.000000 10 H 4.104591 2.660441 1.097559 1.854638 0.000000 11 C 3.688615 3.058421 2.144119 2.576244 2.366014 12 H 4.346995 3.986293 2.428544 2.464931 3.006748 13 H 4.404435 3.362068 2.376804 2.668281 2.180976 14 C 2.579174 2.363265 2.946638 3.687536 3.025105 15 H 2.707450 2.171838 3.554687 4.368238 3.288751 16 H 2.433850 2.980404 3.691808 4.381277 3.970228 11 12 13 14 15 11 C 0.000000 12 H 1.096656 0.000000 13 H 1.103383 1.853218 0.000000 14 C 1.376509 2.180585 2.119508 0.000000 15 H 2.118341 3.095465 2.377435 1.103303 0.000000 16 H 2.181047 2.581349 3.091941 1.096788 1.853317 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 1.310619 0.684648 0.215230 2 1 0 2.029845 1.166883 0.904557 3 6 0 1.300080 -0.705994 0.208301 4 1 0 2.013946 -1.206537 0.889961 5 6 0 0.391356 1.492903 -0.414332 6 1 0 0.300568 2.525922 -0.041713 7 1 0 0.052944 1.342422 -1.447408 8 6 0 0.365815 -1.492213 -0.426953 9 1 0 0.262299 -2.529826 -0.071293 10 1 0 0.020864 -1.317816 -1.454197 11 6 0 -1.503021 -0.679376 0.239377 12 1 0 -1.453088 -1.263886 1.165934 13 1 0 -1.985505 -1.195959 -0.607857 14 6 0 -1.499952 0.696875 0.212954 15 1 0 -1.965608 1.180766 -0.662427 16 1 0 -1.465643 1.316969 1.116974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2926971 3.7484875 2.2873112 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0006355906 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000333 -0.004460 0.002237 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.119414674169 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0056 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=3.79D-01 Max=4.35D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.20D-02 Max=3.22D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.67D-03 Max=4.78D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.20D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.61D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.95D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.90D-06 Max=2.39D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=5.60D-07 Max=7.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=1.40D-07 Max=1.74D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.01D-08 Max=1.44D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.73D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 62.42 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. Calling FoFJK, ICntrl= 100127 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 0.002185829 -0.002229507 0.001389681 2 1 -0.000008216 0.000537316 -0.003302620 3 6 0.002975407 -0.000836333 0.001550555 4 1 -0.000391923 -0.000151101 -0.003287518 5 6 -0.002075744 -0.000679099 0.000041197 6 1 -0.003005517 -0.000091601 0.002650961 7 1 0.002092302 0.004074733 -0.000916013 8 6 -0.000472475 0.002056171 -0.000043478 9 1 -0.001457866 0.002486293 0.002628964 10 1 -0.002360846 -0.003713324 -0.001094530 11 6 -0.000764422 0.003233380 0.001222182 12 1 0.001324336 -0.003501119 0.000146968 13 1 0.001880660 0.001747347 -0.000921548 14 6 -0.003061483 -0.000914723 0.000817820 15 1 -0.000688318 -0.002520326 -0.001010369 16 1 0.003828274 0.000501892 0.000127749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074733 RMS 0.002022600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002451159 RMS 0.001226106 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09221 0.00110 0.00553 0.01001 0.01335 Eigenvalues --- 0.01772 0.01910 0.02320 0.02607 0.02955 Eigenvalues --- 0.03198 0.03344 0.03593 0.04205 0.04429 Eigenvalues --- 0.04599 0.05049 0.05412 0.05597 0.06334 Eigenvalues --- 0.06547 0.06930 0.08845 0.10096 0.10460 Eigenvalues --- 0.12202 0.12290 0.14496 0.34418 0.34470 Eigenvalues --- 0.34597 0.34610 0.34703 0.35396 0.36683 Eigenvalues --- 0.36930 0.37110 0.37499 0.48676 0.62511 Eigenvalues --- 0.63675 0.72119 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D39 D9 1 0.57189 0.56974 0.18231 -0.17416 0.16204 D6 D12 D15 R14 R2 1 0.16071 -0.15954 -0.15823 -0.14839 0.13112 RFO step: Lambda0=6.404419289D-06 Lambda=-8.38322378D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09779516 RMS(Int)= 0.00480278 Iteration 2 RMS(Cart)= 0.00620409 RMS(Int)= 0.00128314 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00128304 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09155 -0.00008 0.00000 -0.00611 -0.00611 2.08544 R2 2.62804 0.00036 0.00000 0.00578 0.00477 2.63281 R3 2.60115 0.00212 0.00000 0.00598 0.00541 2.60656 R4 2.09138 -0.00008 0.00000 -0.00609 -0.00609 2.08529 R5 2.60106 0.00212 0.00000 0.00613 0.00562 2.60668 R6 2.08232 0.00024 0.00000 -0.00299 -0.00299 2.07933 R7 2.07389 0.00027 0.00000 0.00355 0.00355 2.07745 R8 4.05486 -0.00139 0.00000 -0.03628 -0.03597 4.01889 R9 2.08200 0.00025 0.00000 -0.00282 -0.00282 2.07918 R10 2.07409 0.00027 0.00000 0.00357 0.00357 2.07765 R11 4.05180 -0.00142 0.00000 -0.03844 -0.03805 4.01375 R12 2.07238 0.00022 0.00000 0.00228 0.00228 2.07466 R13 2.08509 0.00021 0.00000 -0.00183 -0.00183 2.08326 R14 2.60122 0.00115 0.00000 0.00738 0.00839 2.60961 R15 2.08494 0.00020 0.00000 -0.00185 -0.00185 2.08309 R16 2.07263 0.00020 0.00000 0.00207 0.00207 2.07470 A1 2.03053 0.00046 0.00000 0.02441 0.02610 2.05663 A2 2.05217 0.00030 0.00000 0.02324 0.02514 2.07731 A3 2.18932 -0.00081 0.00000 -0.04732 -0.05110 2.13821 A4 2.03119 0.00046 0.00000 0.02441 0.02608 2.05728 A5 2.18784 -0.00082 0.00000 -0.04725 -0.05099 2.13685 A6 2.05302 0.00030 0.00000 0.02310 0.02499 2.07801 A7 2.03850 0.00043 0.00000 0.02726 0.02766 2.06616 A8 2.16032 -0.00017 0.00000 -0.02534 -0.02518 2.13514 A9 1.81018 -0.00055 0.00000 -0.03849 -0.04245 1.76774 A10 2.00585 0.00006 0.00000 0.00597 0.00575 2.01160 A11 1.74803 -0.00012 0.00000 0.00244 0.00544 1.75347 A12 1.52331 -0.00011 0.00000 0.01663 0.01637 1.53968 A13 2.04063 0.00043 0.00000 0.02682 0.02722 2.06785 A14 2.15859 -0.00018 0.00000 -0.02506 -0.02491 2.13368 A15 1.80456 -0.00055 0.00000 -0.03884 -0.04256 1.76200 A16 2.00672 0.00005 0.00000 0.00548 0.00526 2.01198 A17 1.74652 -0.00012 0.00000 0.00417 0.00706 1.75358 A18 1.52747 -0.00008 0.00000 0.01680 0.01645 1.54392 A19 1.59162 -0.00030 0.00000 0.00314 0.00393 1.59555 A20 1.53581 -0.00014 0.00000 0.01493 0.01625 1.55206 A21 1.95101 -0.00009 0.00000 -0.02093 -0.02410 1.92691 A22 2.00328 0.00020 0.00000 0.00679 0.00663 2.00991 A23 2.15198 -0.00020 0.00000 -0.02295 -0.02276 2.12922 A24 2.04242 0.00025 0.00000 0.01962 0.01987 2.06228 A25 1.95896 -0.00010 0.00000 -0.02339 -0.02660 1.93236 A26 1.54815 -0.00019 0.00000 0.01126 0.01264 1.56079 A27 1.57444 -0.00027 0.00000 0.00711 0.00796 1.58240 A28 2.04069 0.00025 0.00000 0.01967 0.01990 2.06059 A29 2.15258 -0.00018 0.00000 -0.02234 -0.02211 2.13047 A30 2.00337 0.00021 0.00000 0.00680 0.00662 2.01000 D1 -0.00348 0.00000 0.00000 0.00041 0.00040 -0.00308 D2 2.97385 -0.00036 0.00000 0.00515 0.00381 2.97766 D3 -2.98045 0.00036 0.00000 -0.00481 -0.00347 -2.98392 D4 -0.00312 0.00000 0.00000 -0.00007 -0.00006 -0.00318 D5 -0.20709 0.00158 0.00000 0.10824 0.10759 -0.09950 D6 2.49716 0.00245 0.00000 0.13149 0.13208 2.62924 D7 -2.11058 0.00188 0.00000 0.11731 0.11630 -1.99428 D8 2.76805 0.00122 0.00000 0.11350 0.11147 2.87952 D9 -0.81089 0.00210 0.00000 0.13676 0.13596 -0.67493 D10 0.86455 0.00153 0.00000 0.12258 0.12018 0.98474 D11 -2.77495 -0.00122 0.00000 -0.11208 -0.11011 -2.88507 D12 0.80032 -0.00205 0.00000 -0.13360 -0.13277 0.66755 D13 -0.87584 -0.00152 0.00000 -0.11968 -0.11730 -0.99314 D14 0.20052 -0.00157 0.00000 -0.10728 -0.10668 0.09384 D15 -2.50739 -0.00241 0.00000 -0.12880 -0.12934 -2.63673 D16 2.09963 -0.00187 0.00000 -0.11488 -0.11387 1.98576 D17 -0.70626 -0.00170 0.00000 -0.12047 -0.12053 -0.82678 D18 -2.77776 -0.00187 0.00000 -0.14256 -0.14250 -2.92026 D19 1.50202 -0.00208 0.00000 -0.14912 -0.14902 1.35300 D20 -2.81827 -0.00193 0.00000 -0.13743 -0.13766 -2.95592 D21 1.39341 -0.00209 0.00000 -0.15952 -0.15963 1.23378 D22 -0.60999 -0.00231 0.00000 -0.16609 -0.16615 -0.77614 D23 1.46053 -0.00196 0.00000 -0.14649 -0.14672 1.31381 D24 -0.61097 -0.00213 0.00000 -0.16858 -0.16870 -0.77967 D25 -2.61438 -0.00234 0.00000 -0.17514 -0.17522 -2.78959 D26 -1.44583 0.00201 0.00000 0.14079 0.14067 -1.30516 D27 2.83449 0.00181 0.00000 0.13399 0.13390 2.96840 D28 0.76807 0.00161 0.00000 0.10977 0.10980 0.87787 D29 0.66592 0.00224 0.00000 0.15792 0.15796 0.82388 D30 -1.33694 0.00203 0.00000 0.15111 0.15120 -1.18574 D31 2.87982 0.00184 0.00000 0.12690 0.12709 3.00692 D32 2.67188 0.00228 0.00000 0.16658 0.16666 2.83854 D33 0.66902 0.00207 0.00000 0.15977 0.15989 0.82892 D34 -1.39740 0.00187 0.00000 0.13556 0.13579 -1.26161 D35 -0.03634 0.00005 0.00000 0.00664 0.00666 -0.02968 D36 1.71567 -0.00012 0.00000 0.01668 0.01610 1.73177 D37 -1.88433 0.00061 0.00000 0.02948 0.02955 -1.85479 D38 1.82801 -0.00055 0.00000 -0.02017 -0.02021 1.80780 D39 -2.70317 -0.00072 0.00000 -0.01013 -0.01077 -2.71394 D40 -0.01999 0.00001 0.00000 0.00267 0.00268 -0.01731 D41 -1.76939 0.00015 0.00000 -0.00903 -0.00845 -1.77785 D42 -0.01739 -0.00002 0.00000 0.00101 0.00099 -0.01640 D43 2.66580 0.00072 0.00000 0.01381 0.01443 2.68023 Item Value Threshold Converged? Maximum Force 0.002451 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.316340 0.001800 NO RMS Displacement 0.099944 0.001200 NO Predicted change in Energy=-6.666301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437914 5.021307 0.097485 2 1 0 3.010913 4.101144 -0.109488 3 6 0 3.133042 6.228440 0.123999 4 1 0 4.220695 6.201596 -0.060327 5 6 0 1.060488 4.958101 0.133057 6 1 0 0.573149 4.010250 -0.140458 7 1 0 0.456797 5.633160 0.756272 8 6 0 2.493575 7.449178 0.184104 9 1 0 3.072824 8.356626 -0.042984 10 1 0 1.589085 7.608560 0.788486 11 6 0 1.254625 7.341062 -1.537705 12 1 0 2.113757 7.509918 -2.200033 13 1 0 0.738226 8.253870 -1.197961 14 6 0 0.545422 6.156174 -1.546885 15 1 0 -0.500346 6.175022 -1.198849 16 1 0 0.796109 5.332075 -2.227595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103569 0.000000 3 C 1.393225 2.143553 0.000000 4 H 2.143897 2.424435 1.103488 0.000000 5 C 1.379334 2.144146 2.430909 3.401555 0.000000 6 H 2.134527 2.439655 3.397552 4.255938 1.100333 7 H 2.175590 3.101633 2.813613 3.893184 1.099339 8 C 2.430053 3.400465 1.379395 2.144563 2.874336 9 H 3.398116 4.256451 2.135576 2.441733 3.953537 10 H 2.809248 3.889720 2.174874 3.102483 2.780995 11 C 3.074944 3.952394 2.743654 3.504083 2.916785 12 H 3.402477 4.098171 2.842930 3.275551 3.614478 13 H 3.875124 4.857470 3.403687 4.199241 3.568971 14 C 2.751982 3.516804 3.081047 3.964789 2.126706 15 H 3.412465 4.220974 3.867078 4.856456 2.385598 16 H 2.863232 3.302564 3.434345 4.144986 2.404669 6 7 8 9 10 6 H 0.000000 7 H 1.857821 0.000000 8 C 3.952164 2.788147 0.000000 9 H 5.014864 3.860010 1.100255 0.000000 10 H 3.852648 2.277130 1.099446 1.858071 0.000000 11 C 3.675733 2.969140 2.123985 2.563476 2.365287 12 H 4.343155 3.873949 2.414966 2.507904 3.035829 13 H 4.376514 3.281212 2.374633 2.606699 2.255296 14 C 2.565891 2.363458 2.909206 3.673073 2.941533 15 H 2.637958 2.243265 3.535477 4.343152 3.220289 16 H 2.480538 3.018153 3.630401 4.370797 3.861081 11 12 13 14 15 11 C 0.000000 12 H 1.097861 0.000000 13 H 1.102412 1.857337 0.000000 14 C 1.380946 2.172303 2.135240 0.000000 15 H 2.134103 3.101266 2.419849 1.102322 0.000000 16 H 2.173066 2.545576 3.098449 1.097885 1.857330 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 1.279524 0.688939 0.263457 2 1 0 1.923452 1.197479 1.001434 3 6 0 1.272292 -0.704252 0.256968 4 1 0 1.912860 -1.226895 0.987860 5 6 0 0.388557 1.438358 -0.476211 6 1 0 0.281141 2.507440 -0.239024 7 1 0 0.076536 1.149143 -1.489889 8 6 0 0.370459 -1.435899 -0.487425 9 1 0 0.254148 -2.507280 -0.265674 10 1 0 0.054364 -1.127875 -1.494395 11 6 0 -1.471295 -0.685195 0.258027 12 1 0 -1.356292 -1.252499 1.190894 13 1 0 -1.993272 -1.218421 -0.553467 14 6 0 -1.472320 0.695586 0.236744 15 1 0 -1.981974 1.200957 -0.599897 16 1 0 -1.374267 1.292729 1.152800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3654754 3.8150509 2.3958665 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8147909606 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000156 0.000587 -0.001122 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113061096151 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0053 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=3.65D-01 Max=4.03D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.88D-02 Max=2.64D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.73D-03 Max=3.68D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.12D-04 Max=8.36D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.45D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=1.03D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.68D-06 Max=1.76D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.50D-07 Max=5.63D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=1.09D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.77D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.22 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. Calling FoFJK, ICntrl= 100127 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 0.001189046 -0.002029309 0.000961121 2 1 -0.000169752 0.000346259 -0.001527193 3 6 0.002269119 -0.000061031 0.001126934 4 1 -0.000348800 0.000024114 -0.001517032 5 6 -0.001701898 -0.001044100 -0.001122091 6 1 -0.001636165 0.000268674 0.001845095 7 1 0.001208649 0.001463798 -0.000310958 8 6 0.000128221 0.001963571 -0.001136675 9 1 -0.001038149 0.001149626 0.001796566 10 1 -0.000607531 -0.001648996 -0.000374329 11 6 -0.000862969 0.001442052 0.001428771 12 1 0.000283907 -0.001975506 -0.000152167 13 1 0.001150665 0.000959539 -0.000997824 14 6 -0.001534572 -0.000034143 0.001199433 15 1 -0.000352380 -0.001519594 -0.001119325 16 1 0.002022609 0.000695046 -0.000100326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269119 RMS 0.001216890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001788691 RMS 0.000661424 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09476 0.00150 0.00924 0.01089 0.01259 Eigenvalues --- 0.01773 0.01990 0.02412 0.02896 0.03044 Eigenvalues --- 0.03238 0.03496 0.03598 0.04419 0.04619 Eigenvalues --- 0.04917 0.05018 0.05333 0.05531 0.06449 Eigenvalues --- 0.06593 0.06845 0.08435 0.10073 0.11812 Eigenvalues --- 0.11843 0.11868 0.15427 0.34498 0.34548 Eigenvalues --- 0.34657 0.34667 0.35205 0.35843 0.36557 Eigenvalues --- 0.36877 0.37091 0.37442 0.47739 0.61523 Eigenvalues --- 0.62265 0.72721 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D39 D9 1 -0.57708 -0.57432 -0.18004 0.17334 -0.15568 D12 R14 D6 D15 R2 1 0.15394 0.15363 -0.14830 0.14640 -0.13248 RFO step: Lambda0=3.149226613D-06 Lambda=-2.41352441D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05450070 RMS(Int)= 0.00148705 Iteration 2 RMS(Cart)= 0.00186863 RMS(Int)= 0.00031352 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00031352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08544 -0.00009 0.00000 -0.00312 -0.00312 2.08232 R2 2.63281 0.00154 0.00000 0.00708 0.00681 2.63962 R3 2.60656 0.00179 0.00000 0.00414 0.00399 2.61055 R4 2.08529 -0.00009 0.00000 -0.00305 -0.00305 2.08224 R5 2.60668 0.00176 0.00000 0.00415 0.00402 2.61070 R6 2.07933 0.00003 0.00000 -0.00245 -0.00245 2.07688 R7 2.07745 0.00006 0.00000 0.00241 0.00241 2.07986 R8 4.01889 -0.00035 0.00000 -0.01208 -0.01205 4.00684 R9 2.07918 0.00003 0.00000 -0.00236 -0.00236 2.07682 R10 2.07765 0.00005 0.00000 0.00232 0.00232 2.07997 R11 4.01375 -0.00034 0.00000 -0.01084 -0.01068 4.00307 R12 2.07466 0.00001 0.00000 0.00262 0.00262 2.07728 R13 2.08326 -0.00005 0.00000 -0.00336 -0.00336 2.07989 R14 2.60961 0.00055 0.00000 0.00308 0.00335 2.61296 R15 2.08309 -0.00005 0.00000 -0.00326 -0.00326 2.07983 R16 2.07470 0.00000 0.00000 0.00250 0.00250 2.07720 A1 2.05663 0.00008 0.00000 0.00987 0.01027 2.06690 A2 2.07731 -0.00003 0.00000 0.01046 0.01092 2.08824 A3 2.13821 -0.00011 0.00000 -0.02179 -0.02276 2.11545 A4 2.05728 0.00009 0.00000 0.00960 0.01000 2.06728 A5 2.13685 -0.00011 0.00000 -0.02125 -0.02220 2.11465 A6 2.07801 -0.00002 0.00000 0.01013 0.01057 2.08858 A7 2.06616 0.00043 0.00000 0.02348 0.02374 2.08990 A8 2.13514 -0.00020 0.00000 -0.01700 -0.01700 2.11814 A9 1.76774 -0.00080 0.00000 -0.02840 -0.02939 1.73835 A10 2.01160 -0.00018 0.00000 -0.00542 -0.00555 2.00605 A11 1.75347 0.00048 0.00000 0.01552 0.01635 1.76982 A12 1.53968 0.00020 0.00000 0.00913 0.00890 1.54858 A13 2.06785 0.00043 0.00000 0.02276 0.02300 2.09086 A14 2.13368 -0.00020 0.00000 -0.01635 -0.01639 2.11729 A15 1.76200 -0.00079 0.00000 -0.02641 -0.02714 1.73487 A16 2.01198 -0.00019 0.00000 -0.00586 -0.00597 2.00601 A17 1.75358 0.00049 0.00000 0.01635 0.01702 1.77060 A18 1.54392 0.00020 0.00000 0.00759 0.00731 1.55123 A19 1.59555 -0.00012 0.00000 -0.00430 -0.00445 1.59110 A20 1.55206 -0.00007 0.00000 0.01645 0.01658 1.56864 A21 1.92691 0.00036 0.00000 -0.00856 -0.00934 1.91757 A22 2.00991 0.00009 0.00000 0.00246 0.00248 2.01239 A23 2.12922 -0.00056 0.00000 -0.02863 -0.02869 2.10053 A24 2.06228 0.00041 0.00000 0.02597 0.02609 2.08837 A25 1.93236 0.00034 0.00000 -0.01196 -0.01280 1.91956 A26 1.56079 -0.00009 0.00000 0.01189 0.01221 1.57300 A27 1.58240 -0.00011 0.00000 0.00189 0.00175 1.58415 A28 2.06059 0.00040 0.00000 0.02654 0.02668 2.08728 A29 2.13047 -0.00055 0.00000 -0.02869 -0.02870 2.10177 A30 2.01000 0.00009 0.00000 0.00249 0.00247 2.01246 D1 -0.00308 0.00001 0.00000 0.00135 0.00133 -0.00175 D2 2.97766 -0.00035 0.00000 -0.00852 -0.00884 2.96883 D3 -2.98392 0.00036 0.00000 0.01080 0.01110 -2.97282 D4 -0.00318 0.00000 0.00000 0.00093 0.00094 -0.00224 D5 -0.09950 0.00090 0.00000 0.07444 0.07426 -0.02524 D6 2.62924 0.00099 0.00000 0.07653 0.07661 2.70584 D7 -1.99428 0.00066 0.00000 0.06467 0.06450 -1.92978 D8 2.87952 0.00055 0.00000 0.06478 0.06426 2.94378 D9 -0.67493 0.00064 0.00000 0.06687 0.06660 -0.60833 D10 0.98474 0.00031 0.00000 0.05501 0.05450 1.03924 D11 -2.88507 -0.00054 0.00000 -0.06189 -0.06146 -2.94653 D12 0.66755 -0.00061 0.00000 -0.06243 -0.06216 0.60538 D13 -0.99314 -0.00029 0.00000 -0.05031 -0.04985 -1.04299 D14 0.09384 -0.00089 0.00000 -0.07197 -0.07185 0.02199 D15 -2.63673 -0.00096 0.00000 -0.07251 -0.07256 -2.70929 D16 1.98576 -0.00064 0.00000 -0.06039 -0.06024 1.92553 D17 -0.82678 -0.00050 0.00000 -0.06231 -0.06235 -0.88913 D18 -2.92026 -0.00097 0.00000 -0.09386 -0.09386 -3.01412 D19 1.35300 -0.00106 0.00000 -0.09644 -0.09648 1.25652 D20 -2.95592 -0.00086 0.00000 -0.08328 -0.08325 -3.03918 D21 1.23378 -0.00133 0.00000 -0.11483 -0.11477 1.11902 D22 -0.77614 -0.00142 0.00000 -0.11741 -0.11738 -0.89352 D23 1.31381 -0.00073 0.00000 -0.08032 -0.08039 1.23342 D24 -0.77967 -0.00120 0.00000 -0.11187 -0.11190 -0.89157 D25 -2.78959 -0.00129 0.00000 -0.11445 -0.11452 -2.90411 D26 -1.30516 0.00098 0.00000 0.07555 0.07554 -1.22962 D27 2.96840 0.00089 0.00000 0.07275 0.07273 3.04112 D28 0.87787 0.00041 0.00000 0.03937 0.03938 0.91725 D29 0.82388 0.00135 0.00000 0.09666 0.09661 0.92049 D30 -1.18574 0.00126 0.00000 0.09385 0.09379 -1.09195 D31 3.00692 0.00077 0.00000 0.06047 0.06044 3.06736 D32 2.83854 0.00122 0.00000 0.09309 0.09312 2.93167 D33 0.82892 0.00113 0.00000 0.09029 0.09031 0.91922 D34 -1.26161 0.00065 0.00000 0.05690 0.05696 -1.20465 D35 -0.02968 0.00004 0.00000 0.01337 0.01334 -0.01634 D36 1.73177 0.00033 0.00000 0.03363 0.03344 1.76521 D37 -1.85479 0.00023 0.00000 0.03571 0.03557 -1.81922 D38 1.80780 -0.00016 0.00000 -0.01458 -0.01445 1.79335 D39 -2.71394 0.00013 0.00000 0.00568 0.00565 -2.70829 D40 -0.01731 0.00003 0.00000 0.00776 0.00777 -0.00954 D41 -1.77785 -0.00029 0.00000 -0.01393 -0.01382 -1.79166 D42 -0.01640 0.00000 0.00000 0.00633 0.00628 -0.01012 D43 2.68023 -0.00010 0.00000 0.00841 0.00841 2.68864 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.173200 0.001800 NO RMS Displacement 0.055101 0.001200 NO Predicted change in Energy=-1.454510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.435427 5.019943 0.066568 2 1 0 2.985988 4.100966 -0.191475 3 6 0 3.134475 6.229010 0.091457 4 1 0 4.210361 6.218223 -0.146193 5 6 0 1.057446 4.987843 0.158887 6 1 0 0.518713 4.052688 -0.048805 7 1 0 0.507923 5.712005 0.779344 8 6 0 2.471716 7.435693 0.206679 9 1 0 3.016073 8.375819 0.040393 10 1 0 1.556192 7.530101 0.810324 11 6 0 1.265354 7.335234 -1.531690 12 1 0 2.145081 7.468865 -2.177110 13 1 0 0.757700 8.264088 -1.230179 14 6 0 0.561693 6.145051 -1.547249 15 1 0 -0.497575 6.135985 -1.248614 16 1 0 0.869707 5.324974 -2.211219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101917 0.000000 3 C 1.396829 2.151900 0.000000 4 H 2.152099 2.446205 1.101873 0.000000 5 C 1.381443 2.151412 2.420556 3.398202 0.000000 6 H 2.150044 2.471868 3.405623 4.281039 1.099038 7 H 2.168472 3.111068 2.763921 3.849795 1.100616 8 C 2.420082 3.397559 1.381524 2.151660 2.827439 9 H 3.405839 4.281242 2.150677 2.473127 3.915181 10 H 2.761725 3.847972 2.168084 3.111361 2.671366 11 C 3.046978 3.900929 2.711448 3.440986 2.900263 12 H 3.334008 3.999076 2.768128 3.155013 3.577052 13 H 3.875667 4.834848 3.396663 4.157097 3.571153 14 C 2.716828 3.448711 3.051493 3.909103 2.120330 15 H 3.402610 4.170618 3.872496 4.835985 2.391105 16 H 2.780798 3.171152 3.353919 4.027679 2.401313 6 7 8 9 10 6 H 0.000000 7 H 1.854530 0.000000 8 C 3.914615 2.674981 0.000000 9 H 4.993418 3.732662 1.099005 0.000000 10 H 3.729191 2.098881 1.100674 1.854531 0.000000 11 C 3.678523 2.923945 2.118332 2.572796 2.368035 12 H 4.341085 3.808866 2.406292 2.549217 3.045538 13 H 4.380485 3.257866 2.385089 2.593662 2.310839 14 C 2.573939 2.367161 2.896586 3.677079 2.909561 15 H 2.610078 2.302911 3.552999 4.361664 3.225018 16 H 2.533366 3.037128 3.587172 4.357098 3.803101 11 12 13 14 15 11 C 0.000000 12 H 1.099247 0.000000 13 H 1.100632 1.858463 0.000000 14 C 1.382721 2.157852 2.151574 0.000000 15 H 2.150871 3.101984 2.470804 1.100597 0.000000 16 H 2.158574 2.494797 3.100545 1.099207 1.858443 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 1.257439 0.696343 0.287248 2 1 0 1.852225 1.218196 1.054138 3 6 0 1.256130 -0.700480 0.283408 4 1 0 1.851124 -1.227996 1.046188 5 6 0 0.385640 1.415103 -0.507569 6 1 0 0.273804 2.497552 -0.353684 7 1 0 0.090691 1.055255 -1.505000 8 6 0 0.380730 -1.412325 -0.513813 9 1 0 0.267783 -2.495839 -0.368719 10 1 0 0.082836 -1.043610 -1.507187 11 6 0 -1.455188 -0.691068 0.258538 12 1 0 -1.300157 -1.238232 1.199240 13 1 0 -1.998375 -1.243725 -0.523068 14 6 0 -1.459086 0.691599 0.246970 15 1 0 -1.997678 1.226936 -0.549678 16 1 0 -1.316234 1.256431 1.179071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3822321 3.8537875 2.4518077 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1938212343 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000111 0.001200 -0.001870 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111683613217 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.67D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.40D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.70D-04 Max=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.68D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.99D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=7.39D-08 Max=8.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.34D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.73 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. Calling FoFJK, ICntrl= 100127 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 0.000327119 -0.000450177 0.000374732 2 1 -0.000040874 0.000075492 -0.000282227 3 6 0.000498066 -0.000076767 0.000416372 4 1 -0.000079078 0.000007001 -0.000277081 5 6 -0.000432645 -0.000467050 -0.000495548 6 1 -0.000324514 0.000087437 0.000380371 7 1 0.000055135 -0.000039584 0.000010339 8 6 0.000237382 0.000566260 -0.000471025 9 1 -0.000198678 0.000185800 0.000334549 10 1 0.000065763 0.000044095 0.000009820 11 6 -0.000310724 0.000262021 0.000339641 12 1 0.000013209 -0.000284145 -0.000085511 13 1 0.000218830 0.000182316 -0.000224604 14 6 -0.000318211 0.000094731 0.000325564 15 1 -0.000077648 -0.000325109 -0.000314648 16 1 0.000366869 0.000137680 -0.000040743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566260 RMS 0.000282637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000671961 RMS 0.000186310 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09578 0.00172 0.01117 0.01179 0.01225 Eigenvalues --- 0.01774 0.02025 0.02450 0.02967 0.03084 Eigenvalues --- 0.03315 0.03468 0.03598 0.04543 0.04685 Eigenvalues --- 0.04860 0.05283 0.05358 0.05522 0.06504 Eigenvalues --- 0.06666 0.06763 0.08138 0.10035 0.11577 Eigenvalues --- 0.11674 0.13346 0.15908 0.34581 0.34607 Eigenvalues --- 0.34658 0.34682 0.35456 0.36047 0.36514 Eigenvalues --- 0.36907 0.37134 0.37441 0.46975 0.60999 Eigenvalues --- 0.61343 0.72870 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D39 R14 1 -0.57871 -0.57679 -0.17709 0.17341 0.15614 D9 D12 D6 D15 R2 1 -0.15331 0.15253 -0.14180 0.14084 -0.13431 RFO step: Lambda0=5.332336225D-09 Lambda=-5.75025103D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00935005 RMS(Int)= 0.00006325 Iteration 2 RMS(Cart)= 0.00006991 RMS(Int)= 0.00000948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08232 -0.00002 0.00000 -0.00014 -0.00014 2.08218 R2 2.63962 0.00067 0.00000 0.00122 0.00122 2.64085 R3 2.61055 0.00062 0.00000 0.00078 0.00078 2.61133 R4 2.08224 -0.00002 0.00000 -0.00006 -0.00006 2.08218 R5 2.61070 0.00060 0.00000 0.00063 0.00064 2.61134 R6 2.07688 0.00001 0.00000 -0.00028 -0.00028 2.07660 R7 2.07986 -0.00005 0.00000 0.00028 0.00028 2.08014 R8 4.00684 0.00010 0.00000 -0.00198 -0.00198 4.00486 R9 2.07682 0.00001 0.00000 -0.00023 -0.00023 2.07659 R10 2.07997 -0.00005 0.00000 0.00017 0.00017 2.08014 R11 4.00307 0.00011 0.00000 0.00168 0.00169 4.00475 R12 2.07728 0.00003 0.00000 0.00073 0.00073 2.07801 R13 2.07989 -0.00001 0.00000 -0.00078 -0.00078 2.07911 R14 2.61296 0.00032 0.00000 0.00036 0.00036 2.61332 R15 2.07983 -0.00001 0.00000 -0.00072 -0.00072 2.07911 R16 2.07720 0.00002 0.00000 0.00080 0.00080 2.07800 A1 2.06690 -0.00012 0.00000 -0.00055 -0.00055 2.06635 A2 2.08824 -0.00011 0.00000 -0.00003 -0.00004 2.08820 A3 2.11545 0.00020 0.00000 -0.00036 -0.00038 2.11507 A4 2.06728 -0.00012 0.00000 -0.00091 -0.00092 2.06636 A5 2.11465 0.00020 0.00000 0.00041 0.00040 2.11505 A6 2.08858 -0.00011 0.00000 -0.00037 -0.00037 2.08821 A7 2.08990 0.00017 0.00000 0.00444 0.00445 2.09435 A8 2.11814 -0.00002 0.00000 -0.00196 -0.00196 2.11618 A9 1.73835 -0.00033 0.00000 -0.00451 -0.00453 1.73382 A10 2.00605 -0.00017 0.00000 -0.00338 -0.00339 2.00266 A11 1.76982 0.00024 0.00000 0.00405 0.00406 1.77389 A12 1.54858 0.00010 0.00000 0.00247 0.00246 1.55104 A13 2.09086 0.00017 0.00000 0.00352 0.00352 2.09438 A14 2.11729 -0.00001 0.00000 -0.00113 -0.00113 2.11615 A15 1.73487 -0.00031 0.00000 -0.00113 -0.00114 1.73373 A16 2.00601 -0.00016 0.00000 -0.00336 -0.00336 2.00265 A17 1.77060 0.00023 0.00000 0.00331 0.00331 1.77392 A18 1.55123 0.00010 0.00000 -0.00011 -0.00011 1.55112 A19 1.59110 -0.00007 0.00000 -0.00523 -0.00523 1.58588 A20 1.56864 -0.00006 0.00000 0.00515 0.00514 1.57378 A21 1.91757 0.00023 0.00000 0.00131 0.00126 1.91883 A22 2.01239 0.00000 0.00000 -0.00037 -0.00036 2.01203 A23 2.10053 -0.00027 0.00000 -0.00598 -0.00598 2.09455 A24 2.08837 0.00023 0.00000 0.00585 0.00584 2.09421 A25 1.91956 0.00025 0.00000 -0.00065 -0.00070 1.91886 A26 1.57300 -0.00008 0.00000 0.00089 0.00089 1.57389 A27 1.58415 -0.00007 0.00000 0.00154 0.00155 1.58570 A28 2.08728 0.00023 0.00000 0.00691 0.00691 2.09419 A29 2.10177 -0.00027 0.00000 -0.00719 -0.00719 2.09458 A30 2.01246 0.00000 0.00000 -0.00043 -0.00043 2.01203 D1 -0.00175 0.00000 0.00000 0.00171 0.00171 -0.00004 D2 2.96883 -0.00019 0.00000 -0.00418 -0.00418 2.96464 D3 -2.97282 0.00019 0.00000 0.00806 0.00807 -2.96475 D4 -0.00224 0.00000 0.00000 0.00218 0.00218 -0.00007 D5 -0.02524 0.00018 0.00000 0.01391 0.01390 -0.01133 D6 2.70584 0.00012 0.00000 0.01062 0.01062 2.71646 D7 -1.92978 0.00003 0.00000 0.01032 0.01031 -1.91947 D8 2.94378 -0.00002 0.00000 0.00742 0.00741 2.95120 D9 -0.60833 -0.00007 0.00000 0.00414 0.00414 -0.60419 D10 1.03924 -0.00016 0.00000 0.00384 0.00383 1.04306 D11 -2.94653 0.00002 0.00000 -0.00474 -0.00473 -2.95126 D12 0.60538 0.00008 0.00000 -0.00124 -0.00123 0.60415 D13 -1.04299 0.00016 0.00000 -0.00016 -0.00015 -1.04314 D14 0.02199 -0.00017 0.00000 -0.01074 -0.01075 0.01124 D15 -2.70929 -0.00011 0.00000 -0.00724 -0.00725 -2.71653 D16 1.92553 -0.00003 0.00000 -0.00617 -0.00616 1.91936 D17 -0.88913 0.00014 0.00000 -0.01528 -0.01528 -0.90441 D18 -3.01412 -0.00013 0.00000 -0.02303 -0.02303 -3.03715 D19 1.25652 -0.00013 0.00000 -0.02263 -0.02262 1.23390 D20 -3.03918 -0.00002 0.00000 -0.01982 -0.01981 -3.05899 D21 1.11902 -0.00028 0.00000 -0.02757 -0.02756 1.09146 D22 -0.89352 -0.00028 0.00000 -0.02716 -0.02716 -0.92068 D23 1.23342 0.00011 0.00000 -0.01717 -0.01717 1.21625 D24 -0.89157 -0.00015 0.00000 -0.02492 -0.02492 -0.91649 D25 -2.90411 -0.00015 0.00000 -0.02451 -0.02452 -2.92863 D26 -1.22962 0.00008 0.00000 -0.00361 -0.00361 -1.23324 D27 3.04112 0.00008 0.00000 -0.00332 -0.00331 3.03781 D28 0.91725 -0.00018 0.00000 -0.01214 -0.01214 0.90511 D29 0.92049 0.00023 0.00000 0.00086 0.00086 0.92135 D30 -1.09195 0.00024 0.00000 0.00116 0.00116 -1.09079 D31 3.06736 -0.00003 0.00000 -0.00766 -0.00766 3.05969 D32 2.93167 0.00010 0.00000 -0.00235 -0.00235 2.92931 D33 0.91922 0.00011 0.00000 -0.00206 -0.00205 0.91717 D34 -1.20465 -0.00016 0.00000 -0.01088 -0.01088 -1.21553 D35 -0.01634 0.00002 0.00000 0.01592 0.01593 -0.00041 D36 1.76521 0.00020 0.00000 0.02001 0.02001 1.78522 D37 -1.81922 0.00008 0.00000 0.01810 0.01811 -1.80111 D38 1.79335 -0.00004 0.00000 0.00712 0.00713 1.80047 D39 -2.70829 0.00013 0.00000 0.01121 0.01121 -2.69708 D40 -0.00954 0.00002 0.00000 0.00931 0.00931 -0.00023 D41 -1.79166 -0.00016 0.00000 0.00577 0.00578 -1.78589 D42 -0.01012 0.00002 0.00000 0.00986 0.00986 -0.00026 D43 2.68864 -0.00010 0.00000 0.00796 0.00796 2.69660 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.045110 0.001800 NO RMS Displacement 0.009355 0.001200 NO Predicted change in Energy=-2.897052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432272 5.019345 0.066254 2 1 0 2.979335 4.100335 -0.198700 3 6 0 3.134234 6.227524 0.088485 4 1 0 4.207666 6.214464 -0.159762 5 6 0 1.054065 4.990695 0.162401 6 1 0 0.508809 4.057363 -0.035438 7 1 0 0.509563 5.720034 0.781482 8 6 0 2.474818 7.436074 0.207317 9 1 0 3.018484 8.376985 0.044028 10 1 0 1.561679 7.531001 0.814647 11 6 0 1.260837 7.337278 -1.526926 12 1 0 2.141409 7.473331 -2.171346 13 1 0 0.750601 8.264608 -1.226597 14 6 0 0.565897 6.141860 -1.548699 15 1 0 -0.496976 6.118424 -1.265449 16 1 0 0.893578 5.327164 -2.210580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101843 0.000000 3 C 1.397477 2.152069 0.000000 4 H 2.152073 2.445374 1.101841 0.000000 5 C 1.381854 2.151697 2.421222 3.398030 0.000000 6 H 2.153012 2.476287 3.408491 4.283700 1.098887 7 H 2.167793 3.111906 2.761646 3.847905 1.100764 8 C 2.421216 3.398020 1.381862 2.151706 2.828505 9 H 3.408502 4.283711 2.153034 2.476324 3.916621 10 H 2.761601 3.847868 2.167785 3.111911 2.671377 11 C 3.046850 3.898105 2.711222 3.437100 2.898798 12 H 3.333692 3.996317 2.764882 3.146528 3.576615 13 H 3.877011 4.833735 3.400126 4.158428 3.569301 14 C 2.711359 3.437296 3.046976 3.898320 2.119281 15 H 3.400280 4.158771 3.876948 4.833780 2.390869 16 H 2.765195 3.146928 3.334199 3.997041 2.402084 6 7 8 9 10 6 H 0.000000 7 H 1.852522 0.000000 8 C 3.916607 2.671458 0.000000 9 H 4.996391 3.727990 1.098886 0.000000 10 H 3.727914 2.094671 1.100765 1.852518 0.000000 11 C 3.680751 2.916957 2.119224 2.576473 2.368755 12 H 4.346990 3.802126 2.402205 2.548280 3.042296 13 H 4.379296 3.250436 2.390712 2.602001 2.315751 14 C 2.576499 2.368724 2.898718 3.680727 2.916625 15 H 2.602404 2.315548 3.568866 4.378845 3.249651 16 H 2.547879 3.042080 3.576877 4.347400 3.802006 11 12 13 14 15 11 C 0.000000 12 H 1.099634 0.000000 13 H 1.100218 1.858229 0.000000 14 C 1.382910 2.154702 2.154977 0.000000 15 H 2.154966 3.101208 2.482753 1.100218 0.000000 16 H 2.154720 2.482871 3.101167 1.099631 1.858226 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 1.255067 0.698720 0.286700 2 1 0 1.843064 1.222616 1.057317 3 6 0 1.255075 -0.698757 0.286603 4 1 0 1.843105 -1.222759 1.057120 5 6 0 0.383742 1.414293 -0.512218 6 1 0 0.272231 2.498221 -0.370028 7 1 0 0.089441 1.047473 -1.507462 8 6 0 0.383690 -1.414212 -0.512368 9 1 0 0.272211 -2.498170 -0.370394 10 1 0 0.089311 -1.047198 -1.507519 11 6 0 -1.455919 -0.691483 0.252234 12 1 0 -1.300484 -1.241237 1.191811 13 1 0 -2.000723 -1.241632 -0.529433 14 6 0 -1.456060 0.691426 0.251945 15 1 0 -2.000780 1.241121 -0.530100 16 1 0 -1.300952 1.241634 1.191308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764148 3.8583839 2.4541646 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1998756075 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 0.000153 -0.000298 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654648702 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000006813 -0.000000593 0.000004598 2 1 -0.000000014 0.000000407 -0.000001337 3 6 0.000000950 -0.000000437 0.000003618 4 1 -0.000000216 0.000000043 -0.000001055 5 6 -0.000005819 -0.000003444 -0.000004323 6 1 -0.000002075 -0.000000068 0.000003004 7 1 0.000001470 -0.000000029 0.000001595 8 6 0.000003611 -0.000001009 -0.000002976 9 1 0.000000518 0.000000541 0.000001236 10 1 0.000000183 0.000000381 0.000000863 11 6 -0.000002148 0.000003891 0.000002430 12 1 -0.000000507 0.000002708 -0.000001702 13 1 0.000001032 0.000003426 -0.000002679 14 6 -0.000002094 -0.000001663 0.000003018 15 1 -0.000002091 -0.000003135 -0.000004903 16 1 0.000000387 -0.000001018 -0.000001389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006813 RMS 0.000002530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008773 RMS 0.000001744 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09593 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13407 0.15901 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60911 Eigenvalues --- 0.61216 0.72710 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D39 R14 1 0.57802 0.57796 0.17510 -0.17500 -0.15641 D9 D12 D6 D15 R2 1 0.15252 -0.15250 0.14059 -0.14057 0.13472 RFO step: Lambda0=8.638097182D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018890 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R6 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R8 4.00486 0.00000 0.00000 -0.00003 -0.00003 4.00483 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R11 4.00475 0.00000 0.00000 0.00008 0.00008 4.00483 R12 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.61332 0.00001 0.00000 0.00001 0.00001 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11507 A4 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A5 2.11505 0.00000 0.00000 0.00001 0.00001 2.11507 A6 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A7 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A8 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A9 1.73382 0.00000 0.00000 -0.00002 -0.00002 1.73379 A10 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A11 1.77389 0.00000 0.00000 0.00004 0.00004 1.77392 A12 1.55104 0.00000 0.00000 0.00004 0.00004 1.55107 A13 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A14 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A15 1.73373 0.00000 0.00000 0.00006 0.00006 1.73379 A16 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A17 1.77392 0.00000 0.00000 0.00001 0.00001 1.77392 A18 1.55112 0.00000 0.00000 -0.00005 -0.00005 1.55107 A19 1.58588 0.00000 0.00000 -0.00010 -0.00010 1.58578 A20 1.57378 0.00000 0.00000 0.00009 0.00009 1.57387 A21 1.91883 0.00000 0.00000 0.00002 0.00002 1.91884 A22 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A23 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A24 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A25 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A26 1.57389 0.00000 0.00000 -0.00002 -0.00002 1.57387 A27 1.58570 0.00000 0.00000 0.00008 0.00008 1.58578 A28 2.09419 0.00000 0.00000 0.00005 0.00005 2.09424 A29 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A30 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.96464 0.00000 0.00000 0.00002 0.00002 2.96467 D3 -2.96475 0.00000 0.00000 0.00009 0.00009 -2.96467 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 -0.01133 0.00000 0.00000 0.00011 0.00011 -0.01123 D6 2.71646 0.00000 0.00000 0.00005 0.00005 2.71651 D7 -1.91947 0.00000 0.00000 0.00007 0.00007 -1.91940 D8 2.95120 0.00000 0.00000 0.00006 0.00006 2.95126 D9 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D10 1.04306 0.00000 0.00000 0.00002 0.00002 1.04308 D11 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D12 0.60415 0.00000 0.00000 0.00004 0.00004 0.60419 D13 -1.04314 0.00000 0.00000 0.00005 0.00005 -1.04308 D14 0.01124 0.00000 0.00000 -0.00001 -0.00001 0.01123 D15 -2.71653 0.00000 0.00000 0.00002 0.00002 -2.71651 D16 1.91936 0.00000 0.00000 0.00004 0.00004 1.91940 D17 -0.90441 0.00000 0.00000 -0.00033 -0.00033 -0.90475 D18 -3.03715 0.00000 0.00000 -0.00038 -0.00038 -3.03753 D19 1.23390 0.00000 0.00000 -0.00034 -0.00034 1.23356 D20 -3.05899 0.00000 0.00000 -0.00037 -0.00037 -3.05936 D21 1.09146 0.00000 0.00000 -0.00041 -0.00041 1.09105 D22 -0.92068 0.00000 0.00000 -0.00037 -0.00037 -0.92105 D23 1.21625 0.00000 0.00000 -0.00036 -0.00036 1.21588 D24 -0.91649 0.00000 0.00000 -0.00040 -0.00040 -0.91690 D25 -2.92863 0.00000 0.00000 -0.00037 -0.00037 -2.92900 D26 -1.23324 0.00000 0.00000 -0.00032 -0.00032 -1.23356 D27 3.03781 0.00000 0.00000 -0.00028 -0.00028 3.03753 D28 0.90511 0.00000 0.00000 -0.00036 -0.00036 0.90475 D29 0.92135 0.00000 0.00000 -0.00030 -0.00030 0.92105 D30 -1.09079 0.00000 0.00000 -0.00026 -0.00026 -1.09105 D31 3.05969 0.00000 0.00000 -0.00034 -0.00034 3.05936 D32 2.92931 0.00000 0.00000 -0.00032 -0.00032 2.92900 D33 0.91717 0.00000 0.00000 -0.00028 -0.00028 0.91690 D34 -1.21553 0.00000 0.00000 -0.00035 -0.00035 -1.21588 D35 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D36 1.78522 0.00000 0.00000 0.00040 0.00040 1.78562 D37 -1.80111 0.00000 0.00000 0.00034 0.00034 -1.80077 D38 1.80047 0.00000 0.00000 0.00030 0.00030 1.80077 D39 -2.69708 0.00000 0.00000 0.00029 0.00029 -2.69679 D40 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D41 -1.78589 0.00000 0.00000 0.00027 0.00027 -1.78562 D42 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D43 2.69660 0.00000 0.00000 0.00019 0.00019 2.69679 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.812077D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1193 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1192 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6451 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1847 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3935 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1837 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6454 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9975 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2482 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.3404 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.744 -DE/DX = 0.0 ! ! A11 A(6,5,14) 101.6362 -DE/DX = 0.0 ! ! A12 A(7,5,14) 88.868 -DE/DX = 0.0 ! ! A13 A(3,8,9) 119.999 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2466 -DE/DX = 0.0 ! ! A15 A(3,8,11) 99.3353 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7437 -DE/DX = 0.0 ! ! A17 A(9,8,11) 101.6379 -DE/DX = 0.0 ! ! A18 A(10,8,11) 88.8726 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.864 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.1709 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9407 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.281 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.009 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9892 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.9425 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.1772 -DE/DX = 0.0 ! ! A27 A(5,14,16) 90.854 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9882 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0108 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2809 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0022 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.8616 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8677 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6494 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 155.642 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -109.9774 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.0911 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -34.6175 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 59.7631 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) -169.0946 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) 34.6153 -DE/DX = 0.0 ! ! D13 D(1,3,8,11) -59.7674 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) 0.6442 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) -155.6458 -DE/DX = 0.0 ! ! D16 D(4,3,8,11) 109.9714 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) -51.819 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) -174.0159 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) 70.6971 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) -175.2672 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) 62.5359 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) -52.7511 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) 69.6858 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) -52.5111 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -167.7981 -DE/DX = 0.0 ! ! D26 D(3,8,11,12) -70.6592 -DE/DX = 0.0 ! ! D27 D(3,8,11,13) 174.0537 -DE/DX = 0.0 ! ! D28 D(3,8,11,14) 51.8589 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.7894 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -62.4977 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 175.3075 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 167.8372 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.5501 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -69.6447 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0234 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.2855 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -103.1959 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 103.1596 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.5315 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0129 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.3237 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0148 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.5038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432272 5.019345 0.066254 2 1 0 2.979335 4.100335 -0.198700 3 6 0 3.134234 6.227524 0.088485 4 1 0 4.207666 6.214464 -0.159762 5 6 0 1.054065 4.990695 0.162401 6 1 0 0.508809 4.057363 -0.035438 7 1 0 0.509563 5.720034 0.781482 8 6 0 2.474818 7.436074 0.207317 9 1 0 3.018484 8.376985 0.044028 10 1 0 1.561679 7.531001 0.814647 11 6 0 1.260837 7.337278 -1.526926 12 1 0 2.141409 7.473331 -2.171346 13 1 0 0.750601 8.264608 -1.226597 14 6 0 0.565897 6.141860 -1.548699 15 1 0 -0.496976 6.118424 -1.265449 16 1 0 0.893578 5.327164 -2.210580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101843 0.000000 3 C 1.397477 2.152069 0.000000 4 H 2.152073 2.445374 1.101841 0.000000 5 C 1.381854 2.151697 2.421222 3.398030 0.000000 6 H 2.153012 2.476287 3.408491 4.283700 1.098887 7 H 2.167793 3.111906 2.761646 3.847905 1.100764 8 C 2.421216 3.398020 1.381862 2.151706 2.828505 9 H 3.408502 4.283711 2.153034 2.476324 3.916621 10 H 2.761601 3.847868 2.167785 3.111911 2.671377 11 C 3.046850 3.898105 2.711222 3.437100 2.898798 12 H 3.333692 3.996317 2.764882 3.146528 3.576615 13 H 3.877011 4.833735 3.400126 4.158428 3.569301 14 C 2.711359 3.437296 3.046976 3.898320 2.119281 15 H 3.400280 4.158771 3.876948 4.833780 2.390869 16 H 2.765195 3.146928 3.334199 3.997041 2.402084 6 7 8 9 10 6 H 0.000000 7 H 1.852522 0.000000 8 C 3.916607 2.671458 0.000000 9 H 4.996391 3.727990 1.098886 0.000000 10 H 3.727914 2.094671 1.100765 1.852518 0.000000 11 C 3.680751 2.916957 2.119224 2.576473 2.368755 12 H 4.346990 3.802126 2.402205 2.548280 3.042296 13 H 4.379296 3.250436 2.390712 2.602001 2.315751 14 C 2.576499 2.368724 2.898718 3.680727 2.916625 15 H 2.602404 2.315548 3.568866 4.378845 3.249651 16 H 2.547879 3.042080 3.576877 4.347400 3.802006 11 12 13 14 15 11 C 0.000000 12 H 1.099634 0.000000 13 H 1.100218 1.858229 0.000000 14 C 1.382910 2.154702 2.154977 0.000000 15 H 2.154966 3.101208 2.482753 1.100218 0.000000 16 H 2.154720 2.482871 3.101167 1.099631 1.858226 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 1.255067 0.698720 0.286700 2 1 0 1.843064 1.222616 1.057317 3 6 0 1.255075 -0.698757 0.286603 4 1 0 1.843105 -1.222759 1.057120 5 6 0 0.383742 1.414293 -0.512218 6 1 0 0.272231 2.498221 -0.370028 7 1 0 0.089441 1.047473 -1.507462 8 6 0 0.383690 -1.414212 -0.512368 9 1 0 0.272211 -2.498170 -0.370394 10 1 0 0.089311 -1.047198 -1.507519 11 6 0 -1.455919 -0.691483 0.252234 12 1 0 -1.300484 -1.241237 1.191811 13 1 0 -2.000723 -1.241632 -0.529433 14 6 0 -1.456060 0.691426 0.251945 15 1 0 -2.000780 1.241121 -0.530100 16 1 0 -1.300952 1.241634 1.191308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764148 3.8583839 2.4541646 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165127 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897618 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890068 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897615 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212131 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891995 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895374 0.000000 0.000000 0.000000 14 C 0.000000 4.212153 0.000000 0.000000 15 H 0.000000 0.000000 0.895386 0.000000 16 H 0.000000 0.000000 0.000000 0.891988 Mulliken charges: 1 1 C -0.165127 2 H 0.121461 3 C -0.165122 4 H 0.121462 5 C -0.169141 6 H 0.102382 7 H 0.109932 8 C -0.169135 9 H 0.102385 10 H 0.109929 11 C -0.212131 12 H 0.108005 13 H 0.104626 14 C -0.212153 15 H 0.104614 16 H 0.108012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043666 3 C -0.043660 5 C 0.043174 8 C 0.043179 11 C 0.000500 14 C 0.000473 APT charges: 1 1 C -0.168941 2 H 0.101526 3 C -0.168945 4 H 0.101531 5 C -0.032819 6 H 0.067330 7 H 0.044904 8 C -0.032815 9 H 0.067337 10 H 0.044897 11 C -0.129066 12 H 0.052429 13 H 0.064633 14 C -0.129101 15 H 0.064611 16 H 0.052450 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067415 3 C -0.067414 5 C 0.079415 8 C 0.079419 11 C -0.012003 14 C -0.012040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0001 Z= -0.1266 Tot= 0.5605 N-N= 1.421998756075D+02 E-N=-2.403673806426D+02 KE=-2.140088981580D+01 Exact polarizability: 66.762 -0.001 74.362 8.393 0.001 41.027 Approx polarizability: 55.346 -0.001 63.270 7.301 0.000 28.363 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2270 -2.4843 -0.1265 -0.0191 -0.0031 1.1531 Low frequencies --- 1.2837 147.2089 246.6348 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3289442 1.4057888 1.2375023 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2270 147.2089 246.6348 Red. masses -- 6.2257 1.9527 4.8565 Frc consts -- 3.3540 0.0249 0.1741 IR Inten -- 5.6257 0.2693 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 7 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 12 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.20 -0.27 -0.02 13 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 14 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 15 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 16 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 4 5 6 A A A Frequencies -- 272.3904 389.6270 422.1011 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4651 0.0431 2.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 7 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 12 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 13 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 15 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 16 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 506.0007 629.6323 685.4531 Red. masses -- 3.5557 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8482 0.5526 1.2964 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 6 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 7 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 8 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 13 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 14 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 16 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.4869 816.7651 876.3445 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2725 0.3664 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 2 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 3 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 7 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 11 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 12 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 0.09 -0.42 -0.26 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 14 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 15 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 16 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.2042 923.2283 938.4728 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5562 IR Inten -- 2.2535 29.2463 0.9501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 6 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 7 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 8 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 13 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 15 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 16 17 18 A A A Frequencies -- 984.3552 992.5161 1046.3933 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6398 2.4784 1.3724 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 5 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 6 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 7 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 8 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 9 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 10 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 12 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 13 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5054 1100.6168 1101.1075 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1025 35.2515 0.0545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 2 1 -0.01 -0.21 0.02 -0.01 -0.04 0.01 0.00 0.14 -0.04 3 6 0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 4 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 0.14 0.04 5 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 6 1 -0.21 0.11 -0.36 0.27 0.04 -0.12 0.38 0.00 0.02 7 1 0.37 -0.22 0.02 0.34 0.05 -0.11 0.24 0.18 -0.14 8 6 0.04 0.09 -0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 9 1 0.21 0.11 0.36 0.26 -0.04 -0.12 -0.39 0.00 -0.01 10 1 -0.37 -0.22 -0.02 0.33 -0.05 -0.10 -0.25 0.19 0.15 11 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 12 1 -0.20 0.01 0.04 0.35 -0.11 -0.11 -0.31 0.04 0.08 13 1 -0.12 0.04 0.06 0.31 -0.09 -0.15 -0.28 0.10 0.13 14 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 -0.08 -0.01 0.02 15 1 0.12 0.04 -0.06 0.31 0.09 -0.16 0.27 0.10 -0.13 16 1 0.20 0.01 -0.04 0.36 0.11 -0.11 0.30 0.04 -0.07 22 23 24 A A A Frequencies -- 1170.6427 1208.3175 1268.0156 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0807 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 7 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 8 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 13 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6947 1370.8595 1393.0679 Red. masses -- 1.1964 1.2489 1.1026 Frc consts -- 1.2917 1.3828 1.2607 IR Inten -- 0.0219 0.4079 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 0.03 -0.03 0.03 2 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 3 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 4 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 0.03 0.13 0.03 5 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 6 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 7 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 8 6 0.02 0.02 0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 10 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 11 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 12 1 0.07 0.39 0.17 0.11 0.26 0.12 0.07 0.16 0.09 13 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 14 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 16 1 0.07 -0.39 0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.5925 1484.0993 1540.6151 Red. masses -- 1.1157 1.8384 3.7966 Frc consts -- 1.2803 2.3857 5.3092 IR Inten -- 0.2944 0.9728 3.6781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 2 1 0.02 -0.06 0.02 0.09 -0.07 0.12 0.12 -0.05 0.06 3 6 0.01 0.01 0.02 0.06 -0.07 0.05 -0.01 -0.20 -0.01 4 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 0.12 0.05 0.06 5 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 6 1 0.10 -0.01 0.17 0.20 0.03 0.43 0.21 0.00 0.09 7 1 0.08 -0.18 0.04 0.03 -0.42 0.07 0.19 0.02 -0.08 8 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 -0.06 0.04 0.01 9 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 0.21 0.00 0.09 10 1 -0.08 -0.18 -0.04 0.03 0.42 0.07 0.19 -0.02 -0.08 11 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 12 1 0.16 0.37 0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 13 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 14 6 0.01 -0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 15 1 0.03 0.36 0.27 0.05 -0.04 -0.10 -0.08 0.11 0.33 16 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7307 1720.4471 3144.6776 Red. masses -- 6.6525 8.8678 1.0978 Frc consts -- 11.1911 15.4649 6.3964 IR Inten -- 3.8897 0.0622 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 5 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 6 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 7 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 8 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 11 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 12 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 13 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 14 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 15 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.34 16 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1974 3150.6672 3174.2155 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5810 IR Inten -- 3.0282 0.7802 7.6482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.03 -0.03 0.04 5 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 7 1 0.16 0.18 0.52 0.14 0.16 0.45 0.00 0.00 -0.01 8 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 9 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 10 1 0.16 -0.18 0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 12 1 0.00 0.02 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 13 1 -0.02 -0.03 -0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 14 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 15 1 -0.02 0.03 -0.04 0.08 -0.09 0.11 -0.28 0.30 -0.40 16 1 0.00 -0.02 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.6002 3183.4654 3187.2338 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4835 6.2886 IR Inten -- 12.3801 42.2144 18.2793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 5 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 7 1 0.08 0.08 0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 10 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 12 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 13 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 15 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 16 1 0.00 0.01 0.03 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.9019 3197.8610 3198.5598 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3319 IR Inten -- 2.1819 4.4143 40.7122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 6 1 -0.05 0.46 0.07 -0.06 0.61 0.09 0.04 -0.37 -0.05 7 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 0.06 0.09 0.21 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 9 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 -0.04 -0.37 0.05 10 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 -0.06 0.09 -0.21 11 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 12 1 0.05 -0.16 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 13 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 -0.18 -0.18 -0.27 14 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 15 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 16 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37892 467.74538 735.37905 X 0.99964 -0.00001 0.02693 Y 0.00001 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85838 2.45416 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.3 (Joules/Mol) 88.86862 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.80 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.21 1049.57 1175.14 1260.86 1318.21 1328.32 1350.25 1416.27 1428.01 1505.52 1566.11 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.31 2007.94 2135.29 2216.60 2431.14 2475.34 4524.48 4530.99 4533.10 4566.98 4567.54 4580.29 4585.71 4598.18 4601.00 4602.01 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207834D-51 -51.682283 -119.002855 Total V=0 0.287602D+14 13.458792 30.990014 Vib (Bot) 0.527429D-64 -64.277836 -148.005186 Vib (Bot) 1 0.137852D+01 0.139414 0.321013 Vib (Bot) 2 0.792594D+00 -0.100949 -0.232445 Vib (Bot) 3 0.708635D+00 -0.149578 -0.344415 Vib (Bot) 4 0.460900D+00 -0.336393 -0.774574 Vib (Bot) 5 0.415320D+00 -0.381617 -0.878706 Vib (Bot) 6 0.323074D+00 -0.490698 -1.129873 Vib (V=0) 0.729860D+01 0.863240 1.987683 Vib (V=0) 1 0.196640D+01 0.293672 0.676204 Vib (V=0) 2 0.143713D+01 0.157495 0.362645 Vib (V=0) 3 0.136727D+01 0.135855 0.312818 Vib (V=0) 4 0.118002D+01 0.071890 0.165532 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129755 11.811697 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006813 -0.000000593 0.000004598 2 1 -0.000000014 0.000000407 -0.000001337 3 6 0.000000950 -0.000000437 0.000003618 4 1 -0.000000216 0.000000043 -0.000001055 5 6 -0.000005819 -0.000003444 -0.000004323 6 1 -0.000002075 -0.000000068 0.000003004 7 1 0.000001470 -0.000000029 0.000001595 8 6 0.000003611 -0.000001009 -0.000002976 9 1 0.000000518 0.000000541 0.000001236 10 1 0.000000183 0.000000381 0.000000863 11 6 -0.000002148 0.000003891 0.000002430 12 1 -0.000000507 0.000002708 -0.000001702 13 1 0.000001032 0.000003426 -0.000002679 14 6 -0.000002094 -0.000001663 0.000003018 15 1 -0.000002091 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9,-0.00019424,0.00001588,-0.00043227,-0.00292928,-0.03696250,-0.021273 84,0.00055610,-0.00032225,0.00123175,-0.00236827,-0.00160185,-0.001493 99,0.06095158,-0.17934614,-0.12721671,0.00491355,-0.00033182,-0.004527 51,-0.06391050,0.22008411,0.00847994,0.00490711,-0.00161976,0.00006395 ,-0.00005476,0.00040866,-0.00005624,-0.00921521,-0.00042195,0.00003861 ,0.00001551,0.00032096,-0.00916323,0.00708131,-0.02353907,0.00019869,0 .00028598,-0.00033748,0.00012162,-0.00027075,0.00075254,-0.00697301,0. 00385322,-0.00592199,0.00008249,-0.00002867,0.00020553,0.00055631,-0.0 0000442,0.00102319,0.00879547,-0.00052467,0.00745282,-0.00168810,0.000 59199,-0.00208456,0.00124303,0.00000698,0.00289972,0.05082976,-0.14272 496,-0.12489875,0.00821077,-0.00808949,-0.00365055,-0.06074004,0.14417 084,0.14941062||-0.00000681,0.00000059,-0.00000460,0.00000001,-0.00000 041,0.00000134,-0.00000095,0.00000044,-0.00000362,0.00000022,-0.000000 04,0.00000105,0.00000582,0.00000344,0.00000432,0.00000207,0.00000007,- 0.00000300,-0.00000147,0.00000003,-0.00000159,-0.00000361,0.00000101,0 .00000298,-0.00000052,-0.00000054,-0.00000124,-0.00000018,-0.00000038, -0.00000086,0.00000215,-0.00000389,-0.00000243,0.00000051,-0.00000271, 0.00000170,-0.00000103,-0.00000343,0.00000268,0.00000209,0.00000166,-0 .00000302,0.00000209,0.00000313,0.00000490,-0.00000039,0.00000102,0.00 000139|||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 13:36:22 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4322723492,5.0193449512,0.0662541272 H,0,2.9793351745,4.1003352921,-0.1986995082 C,0,3.1342339971,6.2275242913,0.0884847775 H,0,4.2076664782,6.2144643611,-0.1597615737 C,0,1.0540647429,4.990694628,0.1624007073 H,0,0.5088091984,4.0573625974,-0.0354381887 H,0,0.50956298,5.7200344227,0.7814820544 C,0,2.4748182838,7.4360740731,0.2073171653 H,0,3.0184843386,8.3769851588,0.0440277907 H,0,1.5616793562,7.5310008634,0.8146470565 C,0,1.2608367309,7.3372777886,-1.5269260315 H,0,2.1414087055,7.4733308536,-2.1713456728 H,0,0.7506011021,8.2646078231,-1.2265966126 C,0,0.5658973607,6.1418596159,-1.5486992706 H,0,-0.4969757227,6.1184241667,-1.2654492307 H,0,0.8935783608,5.3271644456,-2.2105800248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1192 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.393 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6451 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1847 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3935 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.1837 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.6454 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9975 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.2482 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 99.3404 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.744 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 101.6362 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 88.868 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 119.999 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 121.2466 calculate D2E/DX2 analytically ! ! A15 A(3,8,11) 99.3353 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7437 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 101.6379 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 88.8726 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.864 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.1709 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9407 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.281 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.009 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9892 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.9425 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 90.1772 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 90.854 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.9882 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0108 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2809 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0022 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 169.8616 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.8677 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.0039 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.6494 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 155.642 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -109.9774 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 169.0911 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -34.6175 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 59.7631 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) -169.0946 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) 34.6153 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,11) -59.7674 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) 0.6442 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) -155.6458 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,11) 109.9714 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) -51.819 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) -174.0159 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) 70.6971 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) -175.2672 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) 62.5359 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) -52.7511 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) 69.6858 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) -52.5111 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -167.7981 calculate D2E/DX2 analytically ! ! D26 D(3,8,11,12) -70.6592 calculate D2E/DX2 analytically ! ! D27 D(3,8,11,13) 174.0537 calculate D2E/DX2 analytically ! ! D28 D(3,8,11,14) 51.8589 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 52.7894 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -62.4977 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 175.3075 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 167.8372 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 52.5501 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -69.6447 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -0.0234 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 102.2855 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -103.1959 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 103.1596 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.5315 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0129 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -102.3237 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0148 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.5038 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432272 5.019345 0.066254 2 1 0 2.979335 4.100335 -0.198700 3 6 0 3.134234 6.227524 0.088485 4 1 0 4.207666 6.214464 -0.159762 5 6 0 1.054065 4.990695 0.162401 6 1 0 0.508809 4.057363 -0.035438 7 1 0 0.509563 5.720034 0.781482 8 6 0 2.474818 7.436074 0.207317 9 1 0 3.018484 8.376985 0.044028 10 1 0 1.561679 7.531001 0.814647 11 6 0 1.260837 7.337278 -1.526926 12 1 0 2.141409 7.473331 -2.171346 13 1 0 0.750601 8.264608 -1.226597 14 6 0 0.565897 6.141860 -1.548699 15 1 0 -0.496976 6.118424 -1.265449 16 1 0 0.893578 5.327164 -2.210580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101843 0.000000 3 C 1.397477 2.152069 0.000000 4 H 2.152073 2.445374 1.101841 0.000000 5 C 1.381854 2.151697 2.421222 3.398030 0.000000 6 H 2.153012 2.476287 3.408491 4.283700 1.098887 7 H 2.167793 3.111906 2.761646 3.847905 1.100764 8 C 2.421216 3.398020 1.381862 2.151706 2.828505 9 H 3.408502 4.283711 2.153034 2.476324 3.916621 10 H 2.761601 3.847868 2.167785 3.111911 2.671377 11 C 3.046850 3.898105 2.711222 3.437100 2.898798 12 H 3.333692 3.996317 2.764882 3.146528 3.576615 13 H 3.877011 4.833735 3.400126 4.158428 3.569301 14 C 2.711359 3.437296 3.046976 3.898320 2.119281 15 H 3.400280 4.158771 3.876948 4.833780 2.390869 16 H 2.765195 3.146928 3.334199 3.997041 2.402084 6 7 8 9 10 6 H 0.000000 7 H 1.852522 0.000000 8 C 3.916607 2.671458 0.000000 9 H 4.996391 3.727990 1.098886 0.000000 10 H 3.727914 2.094671 1.100765 1.852518 0.000000 11 C 3.680751 2.916957 2.119224 2.576473 2.368755 12 H 4.346990 3.802126 2.402205 2.548280 3.042296 13 H 4.379296 3.250436 2.390712 2.602001 2.315751 14 C 2.576499 2.368724 2.898718 3.680727 2.916625 15 H 2.602404 2.315548 3.568866 4.378845 3.249651 16 H 2.547879 3.042080 3.576877 4.347400 3.802006 11 12 13 14 15 11 C 0.000000 12 H 1.099634 0.000000 13 H 1.100218 1.858229 0.000000 14 C 1.382910 2.154702 2.154977 0.000000 15 H 2.154966 3.101208 2.482753 1.100218 0.000000 16 H 2.154720 2.482871 3.101167 1.099631 1.858226 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 1.255067 0.698720 0.286700 2 1 0 1.843064 1.222616 1.057317 3 6 0 1.255075 -0.698757 0.286603 4 1 0 1.843105 -1.222759 1.057120 5 6 0 0.383742 1.414293 -0.512218 6 1 0 0.272231 2.498221 -0.370028 7 1 0 0.089441 1.047473 -1.507462 8 6 0 0.383690 -1.414212 -0.512368 9 1 0 0.272211 -2.498170 -0.370394 10 1 0 0.089311 -1.047198 -1.507519 11 6 0 -1.455919 -0.691483 0.252234 12 1 0 -1.300484 -1.241237 1.191811 13 1 0 -2.000723 -1.241632 -0.529433 14 6 0 -1.456060 0.691426 0.251945 15 1 0 -2.000780 1.241121 -0.530100 16 1 0 -1.300952 1.241634 1.191308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764148 3.8583839 2.4541646 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1998756075 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: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderTSguess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654648702 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165127 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897618 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890068 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897615 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212131 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891995 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895374 0.000000 0.000000 0.000000 14 C 0.000000 4.212153 0.000000 0.000000 15 H 0.000000 0.000000 0.895386 0.000000 16 H 0.000000 0.000000 0.000000 0.891988 Mulliken charges: 1 1 C -0.165127 2 H 0.121461 3 C -0.165122 4 H 0.121462 5 C -0.169141 6 H 0.102382 7 H 0.109932 8 C -0.169135 9 H 0.102385 10 H 0.109929 11 C -0.212131 12 H 0.108005 13 H 0.104626 14 C -0.212153 15 H 0.104614 16 H 0.108012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043666 3 C -0.043660 5 C 0.043174 8 C 0.043179 11 C 0.000500 14 C 0.000473 APT charges: 1 1 C -0.168941 2 H 0.101526 3 C -0.168944 4 H 0.101531 5 C -0.032819 6 H 0.067330 7 H 0.044904 8 C -0.032815 9 H 0.067337 10 H 0.044897 11 C -0.129066 12 H 0.052429 13 H 0.064633 14 C -0.129101 15 H 0.064611 16 H 0.052450 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067415 3 C -0.067414 5 C 0.079415 8 C 0.079419 11 C -0.012003 14 C -0.012040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0001 Z= -0.1266 Tot= 0.5605 N-N= 1.421998756075D+02 E-N=-2.403673806459D+02 KE=-2.140088981496D+01 Exact polarizability: 66.762 -0.001 74.362 8.393 0.001 41.027 Approx polarizability: 55.346 -0.001 63.270 7.301 0.000 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2270 -2.4844 -0.1266 -0.0191 -0.0031 1.1529 Low frequencies --- 1.2837 147.2089 246.6348 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3289443 1.4057888 1.2375024 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2270 147.2089 246.6348 Red. masses -- 6.2257 1.9527 4.8565 Frc consts -- 3.3540 0.0249 0.1741 IR Inten -- 5.6257 0.2693 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 7 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 12 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.20 -0.27 -0.02 13 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 14 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 15 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 16 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 4 5 6 A A A Frequencies -- 272.3904 389.6270 422.1011 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4651 0.0431 2.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 7 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 12 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 13 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 15 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 16 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 506.0007 629.6323 685.4531 Red. masses -- 3.5557 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8482 0.5526 1.2964 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 6 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 7 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 8 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 13 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 14 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 16 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.4869 816.7651 876.3445 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2725 0.3664 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 2 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 3 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 7 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 11 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 12 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 0.09 -0.42 -0.26 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 14 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 15 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 16 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.2042 923.2283 938.4728 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5562 IR Inten -- 2.2535 29.2463 0.9501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 6 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 7 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 8 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 13 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 15 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 16 17 18 A A A Frequencies -- 984.3552 992.5161 1046.3933 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6398 2.4784 1.3724 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 5 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 6 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 7 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 8 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 9 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 10 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 12 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 13 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5054 1100.6168 1101.1075 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1025 35.2515 0.0545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 2 1 -0.01 -0.21 0.02 -0.01 -0.04 0.01 0.00 0.14 -0.04 3 6 0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 4 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 0.14 0.04 5 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 6 1 -0.21 0.11 -0.36 0.27 0.04 -0.12 0.38 0.00 0.02 7 1 0.37 -0.22 0.02 0.34 0.05 -0.11 0.24 0.18 -0.14 8 6 0.04 0.09 -0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 9 1 0.21 0.11 0.36 0.26 -0.04 -0.12 -0.39 0.00 -0.01 10 1 -0.37 -0.22 -0.02 0.33 -0.05 -0.10 -0.25 0.19 0.15 11 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 12 1 -0.20 0.01 0.04 0.35 -0.11 -0.11 -0.31 0.04 0.08 13 1 -0.12 0.04 0.06 0.31 -0.09 -0.15 -0.28 0.10 0.13 14 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 -0.08 -0.01 0.02 15 1 0.12 0.04 -0.06 0.31 0.09 -0.16 0.27 0.10 -0.13 16 1 0.20 0.01 -0.04 0.36 0.11 -0.11 0.30 0.04 -0.07 22 23 24 A A A Frequencies -- 1170.6427 1208.3175 1268.0156 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0807 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 7 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 8 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 13 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6947 1370.8595 1393.0679 Red. masses -- 1.1964 1.2489 1.1026 Frc consts -- 1.2917 1.3828 1.2607 IR Inten -- 0.0219 0.4079 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 0.03 -0.03 0.03 2 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 3 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 4 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 0.03 0.13 0.03 5 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 6 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 7 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 8 6 0.02 0.02 0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 10 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 11 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 12 1 0.07 0.39 0.17 0.11 0.26 0.12 0.07 0.16 0.09 13 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 14 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 16 1 0.07 -0.39 0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.5925 1484.0993 1540.6151 Red. masses -- 1.1157 1.8384 3.7966 Frc consts -- 1.2803 2.3857 5.3092 IR Inten -- 0.2944 0.9728 3.6781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 2 1 0.02 -0.06 0.02 0.09 -0.07 0.12 0.12 -0.05 0.06 3 6 0.01 0.01 0.02 0.06 -0.07 0.05 -0.01 -0.20 -0.01 4 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 0.12 0.05 0.06 5 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 6 1 0.10 -0.01 0.17 0.20 0.03 0.43 0.21 0.00 0.09 7 1 0.08 -0.18 0.04 0.03 -0.42 0.07 0.19 0.02 -0.08 8 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 -0.06 0.04 0.01 9 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 0.21 0.00 0.09 10 1 -0.08 -0.18 -0.04 0.03 0.42 0.07 0.19 -0.02 -0.08 11 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 12 1 0.16 0.37 0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 13 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 14 6 0.01 -0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 15 1 0.03 0.36 0.27 0.05 -0.04 -0.10 -0.08 0.11 0.33 16 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7307 1720.4471 3144.6776 Red. masses -- 6.6525 8.8678 1.0978 Frc consts -- 11.1911 15.4649 6.3964 IR Inten -- 3.8897 0.0622 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 5 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 6 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 7 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 8 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 11 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 12 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 13 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 14 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 15 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.34 16 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1974 3150.6672 3174.2155 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5810 IR Inten -- 3.0282 0.7802 7.6482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.03 -0.03 0.04 5 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 7 1 0.16 0.18 0.52 0.14 0.16 0.45 0.00 0.00 -0.01 8 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 9 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 10 1 0.16 -0.18 0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 12 1 0.00 0.02 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 13 1 -0.02 -0.03 -0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 14 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 15 1 -0.02 0.03 -0.04 0.08 -0.09 0.11 -0.28 0.30 -0.40 16 1 0.00 -0.02 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.6002 3183.4654 3187.2338 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4835 6.2886 IR Inten -- 12.3801 42.2144 18.2793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 5 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 7 1 0.08 0.08 0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 10 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 12 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 13 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 15 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 16 1 0.00 0.01 0.03 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.9019 3197.8610 3198.5598 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3319 IR Inten -- 2.1819 4.4143 40.7122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 6 1 -0.05 0.46 0.07 -0.06 0.61 0.09 0.04 -0.37 -0.05 7 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 0.06 0.09 0.21 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 9 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 -0.04 -0.37 0.05 10 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 -0.06 0.09 -0.21 11 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 12 1 0.05 -0.16 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 13 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 -0.18 -0.18 -0.27 14 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 15 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 16 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37892 467.74538 735.37905 X 0.99964 -0.00001 0.02693 Y 0.00001 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85838 2.45416 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.3 (Joules/Mol) 88.86862 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.80 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.21 1049.57 1175.14 1260.86 1318.21 1328.32 1350.25 1416.27 1428.01 1505.52 1566.11 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.31 2007.94 2135.29 2216.60 2431.14 2475.34 4524.48 4530.99 4533.10 4566.98 4567.54 4580.29 4585.71 4598.18 4601.00 4602.01 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207834D-51 -51.682283 -119.002855 Total V=0 0.287602D+14 13.458792 30.990014 Vib (Bot) 0.527429D-64 -64.277836 -148.005186 Vib (Bot) 1 0.137852D+01 0.139414 0.321013 Vib (Bot) 2 0.792594D+00 -0.100949 -0.232445 Vib (Bot) 3 0.708635D+00 -0.149578 -0.344415 Vib (Bot) 4 0.460900D+00 -0.336393 -0.774574 Vib (Bot) 5 0.415320D+00 -0.381617 -0.878706 Vib (Bot) 6 0.323074D+00 -0.490698 -1.129873 Vib (V=0) 0.729860D+01 0.863240 1.987683 Vib (V=0) 1 0.196640D+01 0.293672 0.676204 Vib (V=0) 2 0.143713D+01 0.157495 0.362645 Vib (V=0) 3 0.136727D+01 0.135855 0.312818 Vib (V=0) 4 0.118002D+01 0.071890 0.165532 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129755 11.811697 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006811 -0.000000595 0.000004598 2 1 -0.000000014 0.000000407 -0.000001337 3 6 0.000000949 -0.000000433 0.000003619 4 1 -0.000000216 0.000000043 -0.000001055 5 6 -0.000005816 -0.000003446 -0.000004321 6 1 -0.000002075 -0.000000068 0.000003003 7 1 0.000001469 -0.000000029 0.000001594 8 6 0.000003613 -0.000001010 -0.000002975 9 1 0.000000517 0.000000541 0.000001236 10 1 0.000000183 0.000000381 0.000000863 11 6 -0.000002151 0.000003889 0.000002427 12 1 -0.000000506 0.000002709 -0.000001701 13 1 0.000001032 0.000003426 -0.000002679 14 6 -0.000002094 -0.000001661 0.000003017 15 1 -0.000002091 -0.000003134 -0.000004903 16 1 0.000000387 -0.000001018 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006811 RMS 0.000002530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008771 RMS 0.000001744 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09593 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13407 0.15901 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46856 0.60911 Eigenvalues --- 0.61216 0.72710 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D39 R14 1 -0.57802 -0.57796 -0.17510 0.17500 0.15641 D9 D12 D6 D15 R2 1 -0.15252 0.15250 -0.14059 0.14057 -0.13472 Angle between quadratic step and forces= 74.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018891 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R6 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R8 4.00486 0.00000 0.00000 -0.00003 -0.00003 4.00483 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R11 4.00475 0.00000 0.00000 0.00008 0.00008 4.00483 R12 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.61332 0.00001 0.00000 0.00001 0.00001 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11507 A4 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A5 2.11505 0.00000 0.00000 0.00001 0.00001 2.11507 A6 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A7 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A8 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A9 1.73382 0.00000 0.00000 -0.00002 -0.00002 1.73379 A10 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A11 1.77389 0.00000 0.00000 0.00004 0.00004 1.77392 A12 1.55104 0.00000 0.00000 0.00004 0.00004 1.55107 A13 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A14 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A15 1.73373 0.00000 0.00000 0.00006 0.00006 1.73379 A16 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A17 1.77392 0.00000 0.00000 0.00001 0.00001 1.77392 A18 1.55112 0.00000 0.00000 -0.00005 -0.00005 1.55107 A19 1.58588 0.00000 0.00000 -0.00010 -0.00010 1.58578 A20 1.57378 0.00000 0.00000 0.00009 0.00009 1.57387 A21 1.91883 0.00000 0.00000 0.00002 0.00002 1.91884 A22 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A23 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A24 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A25 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A26 1.57389 0.00000 0.00000 -0.00002 -0.00002 1.57387 A27 1.58570 0.00000 0.00000 0.00008 0.00008 1.58578 A28 2.09419 0.00000 0.00000 0.00005 0.00005 2.09424 A29 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A30 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.96464 0.00000 0.00000 0.00002 0.00002 2.96467 D3 -2.96475 0.00000 0.00000 0.00009 0.00009 -2.96467 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 -0.01133 0.00000 0.00000 0.00011 0.00011 -0.01123 D6 2.71646 0.00000 0.00000 0.00005 0.00005 2.71651 D7 -1.91947 0.00000 0.00000 0.00007 0.00007 -1.91940 D8 2.95120 0.00000 0.00000 0.00006 0.00006 2.95126 D9 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D10 1.04306 0.00000 0.00000 0.00002 0.00002 1.04308 D11 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D12 0.60415 0.00000 0.00000 0.00004 0.00004 0.60419 D13 -1.04314 0.00000 0.00000 0.00005 0.00005 -1.04308 D14 0.01124 0.00000 0.00000 -0.00001 -0.00001 0.01123 D15 -2.71653 0.00000 0.00000 0.00002 0.00002 -2.71651 D16 1.91936 0.00000 0.00000 0.00004 0.00004 1.91940 D17 -0.90441 0.00000 0.00000 -0.00033 -0.00033 -0.90475 D18 -3.03715 0.00000 0.00000 -0.00038 -0.00038 -3.03753 D19 1.23390 0.00000 0.00000 -0.00034 -0.00034 1.23356 D20 -3.05899 0.00000 0.00000 -0.00037 -0.00037 -3.05936 D21 1.09146 0.00000 0.00000 -0.00041 -0.00041 1.09105 D22 -0.92068 0.00000 0.00000 -0.00037 -0.00037 -0.92105 D23 1.21625 0.00000 0.00000 -0.00036 -0.00036 1.21588 D24 -0.91649 0.00000 0.00000 -0.00040 -0.00040 -0.91690 D25 -2.92863 0.00000 0.00000 -0.00037 -0.00037 -2.92900 D26 -1.23324 0.00000 0.00000 -0.00032 -0.00032 -1.23356 D27 3.03781 0.00000 0.00000 -0.00028 -0.00028 3.03753 D28 0.90511 0.00000 0.00000 -0.00036 -0.00036 0.90475 D29 0.92135 0.00000 0.00000 -0.00030 -0.00030 0.92105 D30 -1.09079 0.00000 0.00000 -0.00026 -0.00026 -1.09105 D31 3.05969 0.00000 0.00000 -0.00034 -0.00034 3.05936 D32 2.92931 0.00000 0.00000 -0.00032 -0.00032 2.92900 D33 0.91717 0.00000 0.00000 -0.00028 -0.00028 0.91690 D34 -1.21553 0.00000 0.00000 -0.00035 -0.00035 -1.21588 D35 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D36 1.78522 0.00000 0.00000 0.00040 0.00040 1.78562 D37 -1.80111 0.00000 0.00000 0.00034 0.00034 -1.80077 D38 1.80047 0.00000 0.00000 0.00030 0.00030 1.80077 D39 -2.69708 0.00000 0.00000 0.00029 0.00029 -2.69679 D40 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D41 -1.78589 0.00000 0.00000 0.00027 0.00027 -1.78562 D42 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D43 2.69660 0.00000 0.00000 0.00019 0.00019 2.69679 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.812357D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1193 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1192 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6451 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1847 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3935 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1837 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6454 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9975 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2482 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.3404 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.744 -DE/DX = 0.0 ! ! A11 A(6,5,14) 101.6362 -DE/DX = 0.0 ! ! A12 A(7,5,14) 88.868 -DE/DX = 0.0 ! ! A13 A(3,8,9) 119.999 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2466 -DE/DX = 0.0 ! ! A15 A(3,8,11) 99.3353 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7437 -DE/DX = 0.0 ! ! A17 A(9,8,11) 101.6379 -DE/DX = 0.0 ! ! A18 A(10,8,11) 88.8726 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.864 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.1709 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9407 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.281 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.009 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9892 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.9425 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.1772 -DE/DX = 0.0 ! ! A27 A(5,14,16) 90.854 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9882 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0108 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2809 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0022 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.8616 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8677 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6494 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 155.642 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -109.9774 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.0911 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -34.6175 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 59.7631 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) -169.0946 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) 34.6153 -DE/DX = 0.0 ! ! D13 D(1,3,8,11) -59.7674 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) 0.6442 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) -155.6458 -DE/DX = 0.0 ! ! D16 D(4,3,8,11) 109.9714 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) -51.819 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) -174.0159 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) 70.6971 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) -175.2672 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) 62.5359 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) -52.7511 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) 69.6858 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) -52.5111 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -167.7981 -DE/DX = 0.0 ! ! D26 D(3,8,11,12) -70.6592 -DE/DX = 0.0 ! ! D27 D(3,8,11,13) 174.0537 -DE/DX = 0.0 ! ! D28 D(3,8,11,14) 51.8589 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.7894 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -62.4977 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 175.3075 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 167.8372 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.5501 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -69.6447 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0234 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.2855 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -103.1959 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 103.1596 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.5315 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0129 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.3237 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0148 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.5038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RAM1|ZDO|C6H10|JAS213|09-Feb-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,2.4322723492,5.0193449512,0.0662541272|H,2.9793 351745,4.1003352921,-0.1986995082|C,3.1342339971,6.2275242913,0.088484 7775|H,4.2076664782,6.2144643611,-0.1597615737|C,1.0540647429,4.990694 628,0.1624007073|H,0.5088091984,4.0573625974,-0.0354381887|H,0.5095629 8,5.7200344227,0.7814820544|C,2.4748182838,7.4360740731,0.2073171653|H ,3.0184843386,8.3769851588,0.0440277907|H,1.5616793562,7.5310008634,0. 8146470565|C,1.2608367309,7.3372777886,-1.5269260315|H,2.1414087055,7. 4733308536,-2.1713456728|H,0.7506011021,8.2646078231,-1.2265966126|C,0 .5658973607,6.1418596159,-1.5486992706|H,-0.4969757227,6.1184241667,-1 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 13:36:25 2016.