Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11396. 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 08-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D- A TS AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- D-A TS AM1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.76409 1.50226 -2.78918 C 5.96232 1.43187 -2.84254 C 4.87843 4.45121 -2.82735 C 3.22701 2.99838 -2.78165 H 3.36838 0.92412 -3.59792 H 3.44048 1.09076 -1.85599 H 2.55137 3.20003 -3.58648 H 2.71856 3.10177 -1.84587 C 6.60923 2.65627 -3.55383 H 7.46112 2.47202 -4.17451 C 6.15408 3.92417 -3.54745 H 6.69231 4.61367 -4.16374 H 4.60217 5.32264 -3.3834 H 6.30157 0.58869 -3.40721 H 6.29495 1.34943 -1.8289 H 5.08593 4.71735 -1.81197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5896 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5568 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5568 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3471 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.5812 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5063 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.1226 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 112.7778 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 104.8116 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 109.8497 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 113.6489 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7822 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 106.8645 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 104.2944 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 111.3613 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 109.9159 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 113.6489 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7822 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 106.8645 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 104.2944 calculate D2E/DX2 analytically ! ! A17 A(11,3,16) 111.3613 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 109.9159 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 111.5812 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 112.7778 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 104.8116 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.5063 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.1226 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 109.8497 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 117.4155 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 126.7032 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 115.7095 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 126.7032 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 117.4155 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 115.7095 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -28.9711 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -146.003 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 94.2767 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 96.6073 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -20.4246 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -140.145 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -143.7249 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 99.2432 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -20.4771 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.7485 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -116.7816 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.7485 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.4699 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 116.7816 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.4699 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -140.8283 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 34.1799 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -20.0781 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 154.93 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 98.4186 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -86.5733 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) 28.9711 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -96.6073 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 143.7249 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) 146.003 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 20.4246 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) -99.2432 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) -94.2767 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) 140.145 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) 20.4771 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,9) -34.1799 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 140.8283 calculate D2E/DX2 analytically ! ! D36 D(13,3,11,9) -154.93 calculate D2E/DX2 analytically ! ! D37 D(13,3,11,12) 20.0781 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 86.5733 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -98.4186 calculate D2E/DX2 analytically ! ! D40 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -175.0821 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,3) 175.0821 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764091 1.502256 -2.789178 2 6 0 5.962317 1.431873 -2.842540 3 6 0 4.878434 4.451206 -2.827355 4 6 0 3.227012 2.998376 -2.781653 5 1 0 3.368375 0.924121 -3.597923 6 1 0 3.440476 1.090761 -1.855986 7 1 0 2.551368 3.200028 -3.586477 8 1 0 2.718561 3.101775 -1.845872 9 6 0 6.609233 2.656272 -3.553828 10 1 0 7.461117 2.472021 -4.174509 11 6 0 6.154082 3.924170 -3.547452 12 1 0 6.692308 4.613665 -4.163737 13 1 0 4.602175 5.322641 -3.383397 14 1 0 6.301572 0.588689 -3.407206 15 1 0 6.294951 1.349426 -1.828905 16 1 0 5.085933 4.717346 -1.811966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 3.152702 3.208022 0.000000 4 C 1.589618 3.152702 2.200000 0.000000 5 H 1.070000 2.748991 3.913360 2.233565 0.000000 6 H 1.070000 2.729346 3.782046 2.131061 1.751374 7 H 2.233565 3.913360 2.748991 1.070000 2.418137 8 H 2.131061 3.782046 2.729346 1.070000 2.869515 9 C 3.164060 1.556786 2.597155 3.486073 3.674976 10 H 4.065414 2.258860 3.521683 4.488289 4.413500 11 C 3.486073 2.597156 1.556786 3.164060 4.094264 12 H 4.488289 3.521683 2.258860 4.065414 4.998141 13 H 3.956112 4.156992 1.070000 2.766835 4.573320 14 H 2.766835 1.070000 4.156992 3.956112 2.958468 15 H 2.711224 1.070000 3.553092 3.610958 3.446035 16 H 3.610958 3.553092 1.070000 2.711224 4.530806 6 7 8 9 10 6 H 0.000000 7 H 2.869515 0.000000 8 H 2.136689 1.751374 0.000000 9 C 3.921034 4.094264 4.272343 0.000000 10 H 4.842415 4.998141 5.320806 1.070000 0.000000 11 C 4.272343 3.674976 3.921034 1.347133 2.051897 12 H 5.320806 4.413500 4.842415 2.051897 2.275484 13 H 4.646648 2.958468 3.293058 3.341684 4.114055 14 H 3.293058 4.573320 4.646648 2.095483 2.340990 15 H 2.866299 4.530806 3.982660 2.186774 2.849916 16 H 3.982660 3.446035 2.866299 3.098799 4.032939 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 2.095483 2.340990 0.000000 14 H 3.341684 4.114055 5.029793 0.000000 15 H 3.098799 4.032939 4.590030 1.752084 0.000000 16 H 2.186774 2.849916 1.752084 4.590030 3.578393 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 -0.211765 -1.652712 0.794809 2 6 0 -0.211765 0.393062 1.604011 3 6 0 -0.211765 0.393062 -1.604011 4 6 0 -0.211765 -1.652712 -0.794809 5 1 0 0.608540 -2.200791 1.209068 6 1 0 -1.135246 -2.118824 1.068345 7 1 0 0.608540 -2.200791 -1.209068 8 1 0 -1.135246 -2.118824 -1.068345 9 6 0 0.478968 1.432651 0.673567 10 1 0 1.079371 2.186944 1.137742 11 6 0 0.478968 1.432651 -0.673567 12 1 0 1.079371 2.186944 -1.137742 13 1 0 0.347598 0.441038 -2.514896 14 1 0 0.347598 0.441038 2.514896 15 1 0 -1.232896 0.653631 1.789196 16 1 0 -1.232896 0.653631 -1.789196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0230765 3.0660754 1.8792878 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 135.6399012221 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=2.05D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.238896734845 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0113 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 24 RMS=1.44D-02 Max=1.09D-01 NDo= 24 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.08D-03 Max=2.25D-02 NDo= 27 LinEq1: Iter= 2 NonCon= 24 RMS=4.06D-04 Max=4.10D-03 NDo= 27 LinEq1: Iter= 3 NonCon= 24 RMS=6.37D-05 Max=4.61D-04 NDo= 27 LinEq1: Iter= 4 NonCon= 24 RMS=9.01D-06 Max=8.11D-05 NDo= 27 LinEq1: Iter= 5 NonCon= 24 RMS=1.47D-06 Max=1.43D-05 NDo= 27 LinEq1: Iter= 6 NonCon= 24 RMS=2.48D-07 Max=1.91D-06 NDo= 27 LinEq1: Iter= 7 NonCon= 12 RMS=4.32D-08 Max=2.74D-07 NDo= 27 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=3.60D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.27930 -1.14016 -1.06793 -0.91685 -0.82502 Alpha occ. eigenvalues -- -0.68068 -0.58856 -0.55526 -0.51338 -0.49558 Alpha occ. eigenvalues -- -0.47847 -0.47059 -0.44621 -0.43596 -0.40053 Alpha occ. eigenvalues -- -0.34378 -0.33490 Alpha virt. eigenvalues -- 0.01966 0.03075 0.07323 0.15343 0.15358 Alpha virt. eigenvalues -- 0.16254 0.16577 0.17259 0.18023 0.18766 Alpha virt. eigenvalues -- 0.18852 0.18873 0.18931 0.19281 0.19877 Alpha virt. eigenvalues -- 0.21079 0.22210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155299 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114267 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155299 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913948 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.926149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913948 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.926149 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172565 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885318 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172565 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885318 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.924753 0.000000 0.000000 0.000000 14 H 0.000000 0.924753 0.000000 0.000000 15 H 0.000000 0.000000 0.907701 0.000000 16 H 0.000000 0.000000 0.000000 0.907701 Mulliken charges: 1 1 C -0.155299 2 C -0.114267 3 C -0.114267 4 C -0.155299 5 H 0.086052 6 H 0.073851 7 H 0.086052 8 H 0.073851 9 C -0.172565 10 H 0.114682 11 C -0.172565 12 H 0.114682 13 H 0.075247 14 H 0.075247 15 H 0.092299 16 H 0.092299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004604 2 C 0.053279 3 C 0.053279 4 C 0.004604 9 C -0.057883 11 C -0.057883 APT charges: 1 1 C -0.155299 2 C -0.114267 3 C -0.114267 4 C -0.155299 5 H 0.086052 6 H 0.073851 7 H 0.086052 8 H 0.073851 9 C -0.172565 10 H 0.114682 11 C -0.172565 12 H 0.114682 13 H 0.075247 14 H 0.075247 15 H 0.092299 16 H 0.092299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004604 2 C 0.053279 3 C 0.053279 4 C 0.004604 9 C -0.057883 11 C -0.057883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0653 Y= -0.2407 Z= 0.0000 Tot= 0.2494 N-N= 1.356399012221D+02 E-N=-2.277714922100D+02 KE=-2.108420495036D+01 Symmetry A' KE=-1.266627588135D+01 Symmetry A" KE=-8.417929069008D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 23.035 6.930 67.957 0.000 0.000 54.052 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049875215 0.092057773 -0.004427781 2 6 -0.030620353 0.074957093 -0.041441803 3 6 0.023909713 -0.076945385 -0.042205783 4 6 0.097021771 -0.039276722 -0.005088316 5 1 0.008803827 -0.009020899 -0.023426985 6 1 0.012457813 -0.015780755 0.024695889 7 1 0.000981736 0.012768824 -0.023317396 8 1 -0.000343766 0.019880151 0.024875242 9 6 -0.067077675 -0.021795399 0.042709588 10 1 0.018154729 -0.014148065 -0.009169710 11 6 -0.065488343 -0.026222746 0.042687321 12 1 0.004982549 0.022545210 -0.008985164 13 1 -0.026294757 0.013519642 -0.013979914 14 1 -0.011737867 -0.027030974 -0.014183860 15 1 -0.009534864 0.003437455 0.025660475 16 1 -0.005089729 -0.008945203 0.025598197 ------------------------------------------------------------------- Cartesian Forces: Max 0.097021771 RMS 0.035484988 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095077716 RMS 0.022167047 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 --- -0.02098 -0.00213 -0.00104 -0.00028 0.00553 Eigenvalues --- 0.01425 0.01558 0.01784 0.02404 0.02811 Eigenvalues --- 0.02945 0.03316 0.03558 0.03883 0.04040 Eigenvalues --- 0.04593 0.05049 0.05074 0.05677 0.06043 Eigenvalues --- 0.06245 0.07208 0.07233 0.10943 0.11024 Eigenvalues --- 0.11241 0.12270 0.12853 0.24307 0.26924 Eigenvalues --- 0.27753 0.38586 0.38686 0.38728 0.38730 Eigenvalues --- 0.40478 0.41134 0.42104 0.42811 0.42886 Eigenvalues --- 0.42946 0.73009 Eigenvectors required to have negative eigenvalues: R8 R1 R2 D23 D39 1 0.64936 0.64936 -0.12241 0.11281 -0.11281 D38 D24 D15 D17 A9 1 -0.09640 0.09640 0.09622 -0.09622 -0.06835 RFO step: Lambda0=8.237016716D-02 Lambda=-1.28468077D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.245 Iteration 1 RMS(Cart)= 0.03235446 RMS(Int)= 0.00247870 Iteration 2 RMS(Cart)= 0.00342277 RMS(Int)= 0.00053611 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00053611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053611 ClnCor: largest displacement from symmetrization is 1.66D-01 for atom 3. 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 4.15740 -0.09508 0.00000 -0.02891 -0.02889 4.12851 R2 3.00394 -0.07089 0.00000 -0.09379 -0.09400 2.90994 R3 2.02201 0.01933 0.00000 0.01000 0.01000 2.03201 R4 2.02201 0.02384 0.00000 0.01279 0.01279 2.03480 R5 2.94190 -0.07406 0.00000 -0.06033 -0.06007 2.88183 R6 2.02201 0.02506 0.00000 0.01267 0.01267 2.03468 R7 2.02201 0.02108 0.00000 0.00952 0.00952 2.03153 R8 4.15740 -0.09508 0.00000 0.22251 0.22233 4.37972 R9 2.94190 -0.07406 0.00000 -0.07464 -0.07464 2.86726 R10 2.02201 0.02506 0.00000 0.00997 0.00997 2.03198 R11 2.02201 0.02108 0.00000 0.00644 0.00644 2.02844 R12 2.02201 0.01933 0.00000 0.00721 0.00721 2.02922 R13 2.02201 0.02384 0.00000 0.00974 0.00974 2.03174 R14 2.02201 0.02221 0.00000 0.01309 0.01309 2.03510 R15 2.54571 -0.01696 0.00000 0.00180 0.00202 2.54773 R16 2.02201 0.02221 0.00000 0.01349 0.01349 2.03549 A1 1.94746 0.00539 0.00000 0.00997 0.00968 1.95714 A2 1.91125 -0.01024 0.00000 -0.02799 -0.02816 1.88308 A3 1.88709 -0.01357 0.00000 -0.03552 -0.03548 1.85161 A4 1.96834 0.00425 0.00000 0.02177 0.02191 1.99025 A5 1.82931 0.00793 0.00000 0.02163 0.02174 1.85105 A6 1.91724 0.00634 0.00000 0.00997 0.00871 1.92595 A7 1.98355 -0.00744 0.00000 0.00912 0.00935 1.99289 A8 1.93351 -0.01243 0.00000 -0.03149 -0.03176 1.90176 A9 1.86514 -0.00896 0.00000 -0.02651 -0.02671 1.83843 A10 1.82028 0.01280 0.00000 0.01729 0.01728 1.83756 A11 1.94362 0.00991 0.00000 0.02278 0.02278 1.96640 A12 1.91839 0.00685 0.00000 0.00989 0.00895 1.92735 A13 1.98355 -0.00744 0.00000 -0.03574 -0.03585 1.94769 A14 1.93351 -0.01243 0.00000 -0.01700 -0.01661 1.91691 A15 1.86514 -0.00896 0.00000 -0.04743 -0.04700 1.81814 A16 1.82028 0.01280 0.00000 0.03358 0.03286 1.85314 A17 1.94362 0.00991 0.00000 0.04332 0.04164 1.98526 A18 1.91839 0.00685 0.00000 0.02743 0.02560 1.94400 A19 1.94746 0.00539 0.00000 -0.01538 -0.01577 1.93169 A20 1.96834 0.00425 0.00000 0.03421 0.03346 2.00180 A21 1.82931 0.00793 0.00000 0.03512 0.03453 1.86384 A22 1.91125 -0.01024 0.00000 -0.03673 -0.03618 1.87506 A23 1.88709 -0.01357 0.00000 -0.04158 -0.04134 1.84575 A24 1.91724 0.00634 0.00000 0.02512 0.02279 1.94003 A25 2.04929 -0.01162 0.00000 -0.01041 -0.01055 2.03874 A26 2.21139 0.00135 0.00000 0.01159 0.01187 2.22326 A27 2.01951 0.01028 0.00000 -0.00127 -0.00140 2.01811 A28 2.21139 0.00135 0.00000 0.00340 0.00339 2.21478 A29 2.04929 -0.01162 0.00000 -0.00308 -0.00310 2.04618 A30 2.01951 0.01028 0.00000 -0.00121 -0.00124 2.01827 D1 -0.50564 -0.00061 0.00000 -0.03517 -0.03517 -0.54081 D2 -2.54823 -0.00352 0.00000 -0.04148 -0.04121 -2.58945 D3 1.64544 0.00068 0.00000 -0.01946 -0.01964 1.62580 D4 1.68612 0.00119 0.00000 -0.02056 -0.02092 1.66520 D5 -0.35648 -0.00172 0.00000 -0.02687 -0.02696 -0.38344 D6 -2.44599 0.00248 0.00000 -0.00485 -0.00539 -2.45138 D7 -2.50847 -0.00513 0.00000 -0.04580 -0.04554 -2.55401 D8 1.73212 -0.00805 0.00000 -0.05211 -0.05158 1.68054 D9 -0.35739 -0.00384 0.00000 -0.03009 -0.03001 -0.38740 D10 0.00000 0.00000 0.00000 0.02154 0.02134 0.02134 D11 2.15982 -0.00618 0.00000 -0.01298 -0.01378 2.14604 D12 -2.03822 0.00882 0.00000 0.05816 0.05863 -1.97959 D13 -2.15982 0.00618 0.00000 0.03442 0.03450 -2.12532 D14 0.00000 0.00000 0.00000 -0.00011 -0.00062 -0.00062 D15 2.08514 0.01500 0.00000 0.07103 0.07179 2.15693 D16 2.03822 -0.00882 0.00000 -0.00311 -0.00333 2.03489 D17 -2.08514 -0.01500 0.00000 -0.03763 -0.03846 -2.12360 D18 0.00000 0.00000 0.00000 0.03351 0.03395 0.03395 D19 -2.45792 -0.00055 0.00000 0.04371 0.04382 -2.41410 D20 0.59655 -0.00002 0.00000 0.04220 0.04236 0.63891 D21 -0.35043 -0.01146 0.00000 0.02162 0.02152 -0.32891 D22 2.70404 -0.01093 0.00000 0.02012 0.02006 2.72409 D23 1.71773 0.00911 0.00000 0.05488 0.05500 1.77272 D24 -1.51099 0.00963 0.00000 0.05338 0.05353 -1.45746 D25 0.50564 0.00061 0.00000 -0.01273 -0.01262 0.49302 D26 -1.68612 -0.00119 0.00000 -0.01875 -0.01847 -1.70458 D27 2.50847 0.00513 0.00000 -0.00316 -0.00318 2.50530 D28 2.54823 0.00352 0.00000 -0.00493 -0.00498 2.54325 D29 0.35648 0.00172 0.00000 -0.01095 -0.01084 0.34564 D30 -1.73212 0.00805 0.00000 0.00464 0.00446 -1.72766 D31 -1.64544 -0.00068 0.00000 -0.01029 -0.01068 -1.65612 D32 2.44599 -0.00248 0.00000 -0.01631 -0.01653 2.42946 D33 0.35739 0.00384 0.00000 -0.00072 -0.00124 0.35615 D34 -0.59655 0.00002 0.00000 0.00564 0.00581 -0.59074 D35 2.45792 0.00055 0.00000 -0.00734 -0.00708 2.45084 D36 -2.70404 0.01093 0.00000 0.02418 0.02499 -2.67905 D37 0.35043 0.01146 0.00000 0.01120 0.01210 0.36253 D38 1.51099 -0.00963 0.00000 -0.04969 -0.05090 1.46009 D39 -1.71773 -0.00911 0.00000 -0.06267 -0.06380 -1.78152 D40 0.00000 0.00000 0.00000 -0.00447 -0.00440 -0.00440 D41 -3.05576 0.00043 0.00000 0.00841 0.00840 -3.04735 D42 3.05576 -0.00043 0.00000 -0.00636 -0.00625 3.04950 D43 0.00000 0.00000 0.00000 0.00651 0.00655 0.00655 Item Value Threshold Converged? Maximum Force 0.095078 0.000450 NO RMS Force 0.022167 0.000300 NO Maximum Displacement 0.109140 0.001800 NO RMS Displacement 0.034185 0.001200 NO Predicted change in Energy=-1.051900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.761373 1.506417 -2.804332 2 6 0 5.945471 1.465818 -2.836670 3 6 0 4.936189 4.486729 -2.830238 4 6 0 3.208079 2.943218 -2.778192 5 1 0 3.407701 0.915907 -3.630451 6 1 0 3.468349 1.057389 -1.870552 7 1 0 2.539693 3.181301 -3.584204 8 1 0 2.728458 3.074031 -1.824881 9 6 0 6.581995 2.655540 -3.547314 10 1 0 7.422701 2.446283 -4.186997 11 6 0 6.156567 3.934851 -3.543172 12 1 0 6.699311 4.608582 -4.184842 13 1 0 4.632349 5.355914 -3.385594 14 1 0 6.271200 0.599294 -3.386518 15 1 0 6.243697 1.390531 -1.806571 16 1 0 5.108873 4.722821 -1.797455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.184714 0.000000 3 C 3.203611 3.185058 0.000000 4 C 1.539875 3.111180 2.317650 0.000000 5 H 1.075294 2.715283 3.965777 2.208208 0.000000 6 H 1.076771 2.690043 3.851744 2.109005 1.766618 7 H 2.214935 3.886001 2.831219 1.073815 2.426435 8 H 2.117464 3.736206 2.807229 1.075152 2.894643 9 C 3.135030 1.524997 2.564396 3.472407 3.620687 10 H 4.024977 2.228656 3.490982 4.471545 4.332669 11 C 3.490004 2.576787 1.517289 3.203453 4.083859 12 H 4.490068 3.501829 2.226746 4.115920 4.977739 13 H 3.989373 4.142277 1.075277 2.866808 4.612308 14 H 2.731491 1.076706 4.147753 3.904708 2.891257 15 H 2.677852 1.075040 3.513391 3.545400 3.405096 16 H 3.629713 3.519650 1.073406 2.782418 4.554828 6 7 8 9 10 6 H 0.000000 7 H 2.882708 0.000000 8 H 2.148575 1.772669 0.000000 9 C 3.880774 4.076516 4.241657 0.000000 10 H 4.788721 4.974674 5.292408 1.076927 0.000000 11 C 4.278313 3.694766 3.930072 1.348200 2.057533 12 H 5.329730 4.438504 4.867436 2.057809 2.280095 13 H 4.703995 3.024500 3.356727 3.334561 4.110264 14 H 3.219313 4.542023 4.595003 2.085808 2.319072 15 H 2.796003 4.481794 3.897617 2.178274 2.858512 16 H 4.016473 3.488473 2.895796 3.083139 4.030675 11 12 13 14 15 11 C 0.000000 12 H 1.077137 0.000000 13 H 2.089854 2.338725 0.000000 14 H 3.341201 4.110351 5.031031 0.000000 15 H 3.081711 4.027358 4.562239 1.767214 0.000000 16 H 2.183137 2.870916 1.774843 4.569420 3.520237 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 -1.715213 0.664389 0.141085 2 6 0 0.214213 1.588763 -0.301435 3 6 0 0.529172 -1.580662 -0.289739 4 6 0 -1.635662 -0.873429 0.140167 5 1 0 -2.078864 1.083542 1.062131 6 1 0 -2.367018 0.929390 -0.673998 7 1 0 -1.950701 -1.339494 1.054831 8 1 0 -2.224833 -1.214399 -0.692040 9 6 0 1.417524 0.780253 0.171818 10 1 0 2.224624 1.330597 0.625120 11 6 0 1.552348 -0.561185 0.174956 12 1 0 2.449758 -0.938329 0.636088 13 1 0 0.734107 -2.482357 0.259050 14 1 0 0.280183 2.528008 0.220832 15 1 0 0.215286 1.749585 -1.364378 16 1 0 0.543159 -1.755316 -1.348748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0828385 3.0400421 1.8871702 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 135.8359427579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.564020 0.533017 0.467683 0.423139 Ang= 111.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.228335410540 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044057953 0.077686145 -0.001507106 2 6 -0.029001127 0.060218869 -0.036425212 3 6 0.017618892 -0.066717624 -0.035935547 4 6 0.083867008 -0.030902480 -0.004414397 5 1 0.009956040 -0.007117291 -0.019985189 6 1 0.013305481 -0.014636209 0.019851651 7 1 0.002581170 0.012734146 -0.019701522 8 1 0.001340173 0.019599534 0.020216840 9 6 -0.054828061 -0.018625792 0.036211704 10 1 0.014125805 -0.012132731 -0.008431369 11 6 -0.054674511 -0.019585535 0.036260180 12 1 0.003931032 0.018214793 -0.008472617 13 1 -0.023775303 0.010788837 -0.010184006 14 1 -0.011373215 -0.023362241 -0.010275486 15 1 -0.010602481 0.003636425 0.021411700 16 1 -0.006528855 -0.009798846 0.021380377 ------------------------------------------------------------------- Cartesian Forces: Max 0.083867008 RMS 0.030088354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087784768 RMS 0.019389635 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02751 -0.00213 -0.00082 -0.00021 0.00553 Eigenvalues --- 0.01423 0.01558 0.01784 0.02403 0.02810 Eigenvalues --- 0.02943 0.03315 0.03553 0.03874 0.04040 Eigenvalues --- 0.04586 0.05066 0.05096 0.05709 0.06032 Eigenvalues --- 0.06294 0.07205 0.07231 0.10941 0.11004 Eigenvalues --- 0.11238 0.12256 0.12851 0.24454 0.27057 Eigenvalues --- 0.27747 0.38586 0.38686 0.38728 0.38730 Eigenvalues --- 0.40476 0.41134 0.42103 0.42791 0.42885 Eigenvalues --- 0.42937 0.73002 Eigenvectors required to have negative eigenvalues: R8 R1 D39 D23 D38 1 0.70851 0.56769 -0.13108 0.11946 -0.11100 D15 R2 D24 D17 A15 1 0.11043 -0.10716 0.10462 -0.09706 -0.07805 RFO step: Lambda0=7.192519206D-02 Lambda=-1.09295278D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.03836824 RMS(Int)= 0.00199319 Iteration 2 RMS(Cart)= 0.00245109 RMS(Int)= 0.00073640 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00073640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12851 -0.08778 0.00000 -0.04398 -0.04385 4.08467 R2 2.90994 -0.05800 0.00000 -0.08698 -0.08734 2.82260 R3 2.03201 0.01599 0.00000 0.00974 0.00974 2.04175 R4 2.03480 0.01970 0.00000 0.01192 0.01192 2.04672 R5 2.88183 -0.06125 0.00000 -0.05799 -0.05778 2.82405 R6 2.03468 0.02061 0.00000 0.01211 0.01211 2.04679 R7 2.03153 0.01732 0.00000 0.00917 0.00917 2.04070 R8 4.37972 -0.08734 0.00000 0.21587 0.21547 4.59519 R9 2.86726 -0.06061 0.00000 -0.06975 -0.06948 2.79778 R10 2.03198 0.02070 0.00000 0.00959 0.00959 2.04157 R11 2.02844 0.01737 0.00000 0.00552 0.00552 2.03396 R12 2.02922 0.01600 0.00000 0.00636 0.00636 2.03557 R13 2.03174 0.01971 0.00000 0.00935 0.00935 2.04109 R14 2.03510 0.01839 0.00000 0.01278 0.01278 2.04788 R15 2.54773 -0.01205 0.00000 0.00424 0.00463 2.55236 R16 2.03549 0.01842 0.00000 0.01320 0.01320 2.04870 A1 1.95714 0.00532 0.00000 0.01669 0.01634 1.97348 A2 1.88308 -0.00999 0.00000 -0.03735 -0.03721 1.84588 A3 1.85161 -0.01316 0.00000 -0.04037 -0.04072 1.81089 A4 1.99025 0.00425 0.00000 0.02049 0.02023 2.01049 A5 1.85105 0.00784 0.00000 0.02657 0.02721 1.87826 A6 1.92595 0.00492 0.00000 0.01105 0.00930 1.93525 A7 1.99289 -0.00645 0.00000 0.01211 0.01233 2.00523 A8 1.90176 -0.01156 0.00000 -0.03492 -0.03564 1.86612 A9 1.83843 -0.00858 0.00000 -0.03271 -0.03251 1.80592 A10 1.83756 0.01171 0.00000 0.02070 0.02114 1.85870 A11 1.96640 0.00914 0.00000 0.02363 0.02319 1.98959 A12 1.92735 0.00539 0.00000 0.00989 0.00861 1.93595 A13 1.94769 -0.00733 0.00000 -0.04368 -0.04373 1.90396 A14 1.91691 -0.01085 0.00000 -0.01490 -0.01433 1.90258 A15 1.81814 -0.00853 0.00000 -0.05063 -0.04998 1.76816 A16 1.85314 0.01145 0.00000 0.03277 0.03172 1.88486 A17 1.98526 0.00907 0.00000 0.04708 0.04473 2.02999 A18 1.94400 0.00499 0.00000 0.02627 0.02411 1.96811 A19 1.93169 0.00499 0.00000 -0.02155 -0.02234 1.90934 A20 2.00180 0.00431 0.00000 0.03856 0.03760 2.03940 A21 1.86384 0.00765 0.00000 0.03353 0.03255 1.89639 A22 1.87506 -0.00994 0.00000 -0.03458 -0.03392 1.84115 A23 1.84575 -0.01291 0.00000 -0.04607 -0.04526 1.80049 A24 1.94003 0.00466 0.00000 0.02332 0.02060 1.96063 A25 2.03874 -0.00955 0.00000 -0.00951 -0.00943 2.02930 A26 2.22326 0.00100 0.00000 0.01103 0.01080 2.23406 A27 2.01811 0.00854 0.00000 -0.00161 -0.00144 2.01667 A28 2.21478 0.00100 0.00000 0.00323 0.00304 2.21782 A29 2.04618 -0.00954 0.00000 -0.00250 -0.00241 2.04377 A30 2.01827 0.00853 0.00000 -0.00199 -0.00196 2.01631 D1 -0.54081 -0.00070 0.00000 0.01234 0.01305 -0.52775 D2 -2.58945 -0.00355 0.00000 0.00265 0.00348 -2.58597 D3 1.62580 0.00054 0.00000 0.02615 0.02635 1.65215 D4 1.66520 0.00107 0.00000 0.02265 0.02255 1.68774 D5 -0.38344 -0.00177 0.00000 0.01296 0.01297 -0.37047 D6 -2.45138 0.00232 0.00000 0.03646 0.03584 -2.41554 D7 -2.55401 -0.00507 0.00000 -0.00425 -0.00342 -2.55743 D8 1.68054 -0.00791 0.00000 -0.01395 -0.01300 1.66754 D9 -0.38740 -0.00383 0.00000 0.00956 0.00987 -0.37753 D10 0.02134 0.00009 0.00000 -0.03836 -0.03804 -0.01670 D11 2.14604 -0.00604 0.00000 -0.07260 -0.07343 2.07261 D12 -1.97959 0.00859 0.00000 0.00842 0.00917 -1.97043 D13 -2.12532 0.00596 0.00000 -0.01742 -0.01683 -2.14215 D14 -0.00062 -0.00017 0.00000 -0.05166 -0.05221 -0.05283 D15 2.15693 0.01446 0.00000 0.02936 0.03038 2.18731 D16 2.03489 -0.00832 0.00000 -0.06247 -0.06224 1.97265 D17 -2.12360 -0.01445 0.00000 -0.09671 -0.09762 -2.22122 D18 0.03395 0.00019 0.00000 -0.01569 -0.01503 0.01892 D19 -2.41410 -0.00003 0.00000 0.03890 0.03948 -2.37462 D20 0.63891 0.00022 0.00000 0.03747 0.03831 0.67722 D21 -0.32891 -0.01011 0.00000 0.01654 0.01668 -0.31223 D22 2.72409 -0.00986 0.00000 0.01511 0.01552 2.73961 D23 1.77272 0.00916 0.00000 0.05523 0.05565 1.82838 D24 -1.45746 0.00941 0.00000 0.05381 0.05449 -1.40297 D25 0.49302 0.00082 0.00000 0.04333 0.04328 0.53630 D26 -1.70458 -0.00099 0.00000 0.03310 0.03350 -1.67108 D27 2.50530 0.00516 0.00000 0.04682 0.04695 2.55225 D28 2.54325 0.00363 0.00000 0.04770 0.04747 2.59072 D29 0.34564 0.00181 0.00000 0.03747 0.03769 0.38333 D30 -1.72766 0.00796 0.00000 0.05119 0.05114 -1.67652 D31 -1.65612 -0.00063 0.00000 0.04298 0.04225 -1.61387 D32 2.42946 -0.00244 0.00000 0.03275 0.03247 2.46193 D33 0.35615 0.00371 0.00000 0.04647 0.04592 0.40207 D34 -0.59074 0.00013 0.00000 -0.01005 -0.00981 -0.60055 D35 2.45084 0.00040 0.00000 -0.02616 -0.02558 2.42526 D36 -2.67905 0.01028 0.00000 0.01210 0.01294 -2.66610 D37 0.36253 0.01055 0.00000 -0.00401 -0.00283 0.35970 D38 1.46009 -0.00985 0.00000 -0.07395 -0.07550 1.38459 D39 -1.78152 -0.00959 0.00000 -0.09006 -0.09127 -1.87280 D40 -0.00440 0.00005 0.00000 -0.00850 -0.00801 -0.01241 D41 -3.04735 0.00068 0.00000 0.00742 0.00757 -3.03978 D42 3.04950 -0.00049 0.00000 -0.01026 -0.00952 3.03998 D43 0.00655 0.00013 0.00000 0.00565 0.00606 0.01261 Item Value Threshold Converged? Maximum Force 0.087785 0.000450 NO RMS Force 0.019390 0.000300 NO Maximum Displacement 0.110373 0.001800 NO RMS Displacement 0.039484 0.001200 NO Predicted change in Energy=-1.056919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.765393 1.512316 -2.797290 2 6 0 5.926414 1.497044 -2.840742 3 6 0 4.994596 4.519854 -2.816431 4 6 0 3.189590 2.890523 -2.800628 5 1 0 3.450932 0.880527 -3.615414 6 1 0 3.523741 1.058426 -1.844058 7 1 0 2.558587 3.152134 -3.633521 8 1 0 2.708125 3.066106 -1.849850 9 6 0 6.549508 2.656253 -3.548757 10 1 0 7.371209 2.425138 -4.216420 11 6 0 6.156464 3.948369 -3.534352 12 1 0 6.698532 4.609034 -4.201442 13 1 0 4.670089 5.399337 -3.353432 14 1 0 6.224527 0.608614 -3.383839 15 1 0 6.198471 1.421293 -1.798429 16 1 0 5.125829 4.699660 -1.763377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161513 0.000000 3 C 3.249091 3.163267 0.000000 4 C 1.493658 3.071417 2.431669 0.000000 5 H 1.080450 2.666125 4.033110 2.184551 0.000000 6 H 1.083080 2.637917 3.884637 2.093625 1.781755 7 H 2.201060 3.835373 2.910745 1.077180 2.440657 8 H 2.104690 3.714998 2.876736 1.080100 2.906155 9 C 3.102352 1.494421 2.535165 3.450163 3.571949 10 H 3.981091 2.200291 3.463538 4.439255 4.256243 11 C 3.492110 2.557931 1.480521 3.234150 4.091226 12 H 4.490502 3.483124 2.197637 4.150691 4.979167 13 H 4.029479 4.131477 1.080354 2.965066 4.687710 14 H 2.684783 1.083113 4.139140 3.841625 2.796497 15 H 2.631706 1.079894 3.476596 3.495197 3.338088 16 H 3.616479 3.472521 1.076325 2.845679 4.563015 6 7 8 9 10 6 H 0.000000 7 H 2.918444 0.000000 8 H 2.167035 1.791995 0.000000 9 C 3.822867 4.022503 4.220246 0.000000 10 H 4.722183 4.902003 5.268382 1.083689 0.000000 11 C 4.259119 3.686264 3.937889 1.350650 2.064233 12 H 5.314450 4.425409 4.882003 2.064355 2.285196 13 H 4.736648 3.096258 3.399121 3.330898 4.109339 14 H 3.141258 4.468887 4.556036 2.079816 2.303873 15 H 2.699618 4.428558 3.858829 2.170714 2.868746 16 H 3.978917 3.533130 2.919121 3.064303 4.028971 11 12 13 14 15 11 C 0.000000 12 H 1.084125 0.000000 13 H 2.085031 2.336297 0.000000 14 H 3.343837 4.110537 5.036689 0.000000 15 H 3.066154 4.023211 4.536389 1.781755 0.000000 16 H 2.182429 2.902718 1.795974 4.535382 3.449562 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 -1.754870 0.541827 0.120600 2 6 0 0.100741 1.564886 -0.306244 3 6 0 0.702943 -1.540529 -0.303116 4 6 0 -1.606593 -0.943667 0.168915 5 1 0 -2.139164 0.995245 1.022877 6 1 0 -2.382298 0.781144 -0.729178 7 1 0 -1.843371 -1.426115 1.102455 8 1 0 -2.146220 -1.371975 -0.662934 9 6 0 1.329722 0.867836 0.180606 10 1 0 2.073208 1.489259 0.665832 11 6 0 1.590773 -0.457340 0.176887 12 1 0 2.509309 -0.753934 0.670495 13 1 0 0.951648 -2.441011 0.239511 14 1 0 0.062040 2.516403 0.209751 15 1 0 0.070276 1.705110 -1.376561 16 1 0 0.668280 -1.692212 -1.368135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1510840 3.0167172 1.8987871 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 136.1083660358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999372 0.003110 0.001673 -0.035244 Ang= 4.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.217361135307 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034922615 0.061571296 -0.002150600 2 6 -0.023526762 0.046523207 -0.029997418 3 6 0.015172955 -0.052378272 -0.031273859 4 6 0.066511532 -0.025246714 -0.000044931 5 1 0.010863353 -0.005843860 -0.016703772 6 1 0.014122537 -0.012254016 0.015697915 7 1 0.004898185 0.012216298 -0.016581931 8 1 0.002412115 0.019584350 0.015588665 9 6 -0.041915035 -0.018053915 0.030545143 10 1 0.009860603 -0.009985977 -0.008364336 11 6 -0.044540535 -0.012021420 0.030105578 12 1 0.002318176 0.013965420 -0.008379974 13 1 -0.020533741 0.009012243 -0.006395172 14 1 -0.010554782 -0.019451465 -0.006786910 15 1 -0.011655672 0.003849030 0.017582119 16 1 -0.008355543 -0.011486206 0.017159483 ------------------------------------------------------------------- Cartesian Forces: Max 0.066511532 RMS 0.024314507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076280068 RMS 0.016250450 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04842 -0.00133 -0.00051 0.00229 0.00555 Eigenvalues --- 0.01421 0.01557 0.01784 0.02402 0.02805 Eigenvalues --- 0.02937 0.03311 0.03549 0.03866 0.04038 Eigenvalues --- 0.04561 0.05058 0.05132 0.05753 0.05991 Eigenvalues --- 0.06441 0.07191 0.07230 0.10896 0.10952 Eigenvalues --- 0.11229 0.12235 0.12845 0.24544 0.27158 Eigenvalues --- 0.27725 0.38586 0.38685 0.38728 0.38730 Eigenvalues --- 0.40478 0.41134 0.42103 0.42759 0.42883 Eigenvalues --- 0.42923 0.72884 Eigenvectors required to have negative eigenvalues: R8 R1 D39 D38 D17 1 -0.74427 -0.48644 0.16085 0.13795 0.12739 D23 D24 D15 A15 R2 1 -0.12425 -0.11079 -0.10109 0.09079 0.08335 RFO step: Lambda0=4.793690252D-02 Lambda=-9.08806133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.05315708 RMS(Int)= 0.00209962 Iteration 2 RMS(Cart)= 0.00200384 RMS(Int)= 0.00112109 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00112108 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08467 -0.07628 0.00000 0.16632 0.16609 4.25075 R2 2.82260 -0.04429 0.00000 -0.09547 -0.09568 2.72692 R3 2.04175 0.01290 0.00000 0.00817 0.00817 2.04992 R4 2.04672 0.01580 0.00000 0.01105 0.01105 2.05777 R5 2.82405 -0.04897 0.00000 -0.08560 -0.08547 2.73857 R6 2.04679 0.01645 0.00000 0.01157 0.01157 2.05836 R7 2.04070 0.01376 0.00000 0.00711 0.00711 2.04781 R8 4.59519 -0.07465 0.00000 -0.00741 -0.00732 4.58787 R9 2.79778 -0.04766 0.00000 -0.06875 -0.06864 2.72914 R10 2.04157 0.01668 0.00000 0.01393 0.01393 2.05550 R11 2.03396 0.01385 0.00000 0.00921 0.00921 2.04317 R12 2.03557 0.01292 0.00000 0.01036 0.01036 2.04594 R13 2.04109 0.01583 0.00000 0.01321 0.01321 2.05430 R14 2.04788 0.01476 0.00000 0.01496 0.01496 2.06283 R15 2.55236 -0.00541 0.00000 0.01139 0.01158 2.56394 R16 2.04870 0.01483 0.00000 0.01481 0.01481 2.06351 A1 1.97348 0.00498 0.00000 -0.01360 -0.01433 1.95915 A2 1.84588 -0.00990 0.00000 -0.05232 -0.05131 1.79457 A3 1.81089 -0.01242 0.00000 -0.05913 -0.05841 1.75248 A4 2.01049 0.00446 0.00000 0.04428 0.04280 2.05329 A5 1.87826 0.00751 0.00000 0.04446 0.04327 1.92153 A6 1.93525 0.00354 0.00000 0.02523 0.02077 1.95602 A7 2.00523 -0.00551 0.00000 -0.04593 -0.04609 1.95913 A8 1.86612 -0.01040 0.00000 -0.02726 -0.02626 1.83986 A9 1.80592 -0.00836 0.00000 -0.06055 -0.05970 1.74623 A10 1.85870 0.01032 0.00000 0.04330 0.04167 1.90038 A11 1.98959 0.00854 0.00000 0.05775 0.05466 2.04425 A12 1.93595 0.00402 0.00000 0.02762 0.02406 1.96001 A13 1.90396 -0.00722 0.00000 -0.01731 -0.01786 1.88610 A14 1.90258 -0.00886 0.00000 -0.02727 -0.02723 1.87535 A15 1.76816 -0.00840 0.00000 -0.05087 -0.04985 1.71830 A16 1.88486 0.00984 0.00000 0.02791 0.02748 1.91234 A17 2.02999 0.00824 0.00000 0.04341 0.04204 2.07203 A18 1.96811 0.00328 0.00000 0.01289 0.01033 1.97844 A19 1.90934 0.00442 0.00000 0.00530 0.00474 1.91409 A20 2.03940 0.00413 0.00000 0.03339 0.03268 2.07209 A21 1.89639 0.00741 0.00000 0.03529 0.03508 1.93147 A22 1.84115 -0.00941 0.00000 -0.04486 -0.04450 1.79665 A23 1.80049 -0.01238 0.00000 -0.05707 -0.05677 1.74372 A24 1.96063 0.00312 0.00000 0.01290 0.00946 1.97009 A25 2.02930 -0.00746 0.00000 0.00376 0.00431 2.03361 A26 2.23406 0.00074 0.00000 -0.00359 -0.00475 2.22931 A27 2.01667 0.00669 0.00000 -0.00146 -0.00097 2.01570 A28 2.21782 0.00087 0.00000 0.00560 0.00445 2.22228 A29 2.04377 -0.00761 0.00000 -0.00487 -0.00437 2.03941 A30 2.01631 0.00670 0.00000 -0.00143 -0.00081 2.01550 D1 -0.52775 -0.00094 0.00000 -0.03479 -0.03475 -0.56251 D2 -2.58597 -0.00345 0.00000 -0.04311 -0.04292 -2.62889 D3 1.65215 0.00032 0.00000 -0.03453 -0.03389 1.61826 D4 1.68774 0.00073 0.00000 -0.02631 -0.02686 1.66088 D5 -0.37047 -0.00177 0.00000 -0.03463 -0.03503 -0.40550 D6 -2.41554 0.00200 0.00000 -0.02605 -0.02600 -2.44154 D7 -2.55743 -0.00489 0.00000 -0.04586 -0.04555 -2.60298 D8 1.66754 -0.00739 0.00000 -0.05418 -0.05372 1.61382 D9 -0.37753 -0.00362 0.00000 -0.04560 -0.04469 -0.42222 D10 -0.01670 -0.00018 0.00000 -0.01285 -0.01276 -0.02946 D11 2.07261 -0.00625 0.00000 -0.04465 -0.04532 2.02729 D12 -1.97043 0.00830 0.00000 0.03332 0.03375 -1.93668 D13 -2.14215 0.00568 0.00000 0.03432 0.03558 -2.10657 D14 -0.05283 -0.00039 0.00000 0.00252 0.00302 -0.04982 D15 2.18731 0.01416 0.00000 0.08049 0.08209 2.26940 D16 1.97265 -0.00800 0.00000 -0.06483 -0.06566 1.90699 D17 -2.22122 -0.01407 0.00000 -0.09663 -0.09822 -2.31944 D18 0.01892 0.00048 0.00000 -0.01867 -0.01915 -0.00022 D19 -2.37462 0.00081 0.00000 0.06841 0.06763 -2.30699 D20 0.67722 0.00065 0.00000 0.05005 0.04946 0.72667 D21 -0.31223 -0.00833 0.00000 0.03721 0.03552 -0.27671 D22 2.73961 -0.00848 0.00000 0.01886 0.01735 2.75696 D23 1.82838 0.00962 0.00000 0.14007 0.14195 1.97032 D24 -1.40297 0.00946 0.00000 0.12172 0.12378 -1.27919 D25 0.53630 0.00096 0.00000 0.06415 0.06376 0.60006 D26 -1.67108 -0.00071 0.00000 0.04901 0.04962 -1.62146 D27 2.55225 0.00512 0.00000 0.07812 0.07742 2.62967 D28 2.59072 0.00361 0.00000 0.07223 0.07152 2.66223 D29 0.38333 0.00194 0.00000 0.05709 0.05737 0.44071 D30 -1.67652 0.00776 0.00000 0.08620 0.08518 -1.59135 D31 -1.61387 -0.00063 0.00000 0.04971 0.04943 -1.56444 D32 2.46193 -0.00230 0.00000 0.03457 0.03529 2.49722 D33 0.40207 0.00352 0.00000 0.06368 0.06309 0.46516 D34 -0.60055 0.00007 0.00000 -0.07920 -0.07955 -0.68010 D35 2.42526 0.00006 0.00000 -0.08702 -0.08731 2.33795 D36 -2.66610 0.00907 0.00000 -0.05285 -0.05235 -2.71845 D37 0.35970 0.00906 0.00000 -0.06067 -0.06011 0.29960 D38 1.38459 -0.01064 0.00000 -0.12966 -0.13097 1.25361 D39 -1.87280 -0.01065 0.00000 -0.13748 -0.13873 -2.01153 D40 -0.01241 0.00017 0.00000 0.00603 0.00549 -0.00692 D41 -3.03978 0.00099 0.00000 0.01395 0.01337 -3.02641 D42 3.03998 -0.00060 0.00000 -0.01198 -0.01229 3.02769 D43 0.01261 0.00022 0.00000 -0.00406 -0.00441 0.00820 Item Value Threshold Converged? Maximum Force 0.076280 0.000450 NO RMS Force 0.016250 0.000300 NO Maximum Displacement 0.203912 0.001800 NO RMS Displacement 0.053368 0.001200 NO Predicted change in Energy=-1.707221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.733959 1.541005 -2.808705 2 6 0 5.983242 1.521482 -2.821028 3 6 0 5.018826 4.487821 -2.791393 4 6 0 3.199050 2.881125 -2.825186 5 1 0 3.483016 0.888670 -3.638296 6 1 0 3.538399 1.071924 -1.845648 7 1 0 2.612709 3.196823 -3.678826 8 1 0 2.724191 3.116356 -1.876010 9 6 0 6.537697 2.640782 -3.555807 10 1 0 7.323353 2.408953 -4.277332 11 6 0 6.121051 3.931919 -3.540915 12 1 0 6.612827 4.592523 -4.257952 13 1 0 4.664601 5.392192 -3.281071 14 1 0 6.262018 0.596583 -3.324294 15 1 0 6.177901 1.484714 -1.755632 16 1 0 5.119166 4.591754 -1.719888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249402 0.000000 3 C 3.214795 3.119317 0.000000 4 C 1.443024 3.098446 2.427797 0.000000 5 H 1.084773 2.705459 4.003728 2.170636 0.000000 6 H 1.088926 2.670342 3.841152 2.085152 1.802841 7 H 2.180835 3.860450 2.871169 1.082664 2.467113 8 H 2.090761 3.749412 2.825632 1.087088 2.940077 9 C 3.103001 1.449190 2.510547 3.426096 3.522467 10 H 3.974160 2.168945 3.441010 4.397903 4.179451 11 C 3.456995 2.519411 1.444198 3.186617 4.028657 12 H 4.438464 3.448539 2.168547 4.078673 4.888580 13 H 3.990096 4.114954 1.087726 2.942979 4.669631 14 H 2.747517 1.089235 4.119616 3.853571 2.811896 15 H 2.661763 1.083657 3.381554 3.459401 3.340972 16 H 3.522980 3.374271 1.081200 2.799067 4.479967 6 7 8 9 10 6 H 0.000000 7 H 2.955103 0.000000 8 H 2.200809 1.808051 0.000000 9 C 3.792327 3.966086 4.194129 0.000000 10 H 4.693251 4.813430 5.236321 1.091604 0.000000 11 C 4.209940 3.587178 3.869847 1.356780 2.075395 12 H 5.259842 4.276015 4.793142 2.075560 2.296345 13 H 4.689721 3.031190 3.304363 3.339794 4.118399 14 H 3.135354 4.494930 4.578537 2.075655 2.306382 15 H 2.673100 4.397793 3.821630 2.169465 2.919803 16 H 3.860549 3.473556 2.817282 3.031357 4.020396 11 12 13 14 15 11 C 0.000000 12 H 1.091963 0.000000 13 H 2.078741 2.321498 0.000000 14 H 3.345334 4.118534 5.054847 0.000000 15 H 3.029733 4.013633 4.459308 1.804593 0.000000 16 H 2.180664 2.944961 1.812352 4.454394 3.282666 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 -1.741407 0.581093 0.132997 2 6 0 0.230320 1.558607 -0.332373 3 6 0 0.633345 -1.534563 -0.335464 4 6 0 -1.640029 -0.857537 0.181837 5 1 0 -2.057591 1.094288 1.034879 6 1 0 -2.322158 0.885940 -0.736231 7 1 0 -1.835509 -1.361334 1.119994 8 1 0 -2.164757 -1.307803 -0.657020 9 6 0 1.352387 0.810785 0.198550 10 1 0 2.102130 1.382117 0.749063 11 6 0 1.530125 -0.534297 0.194595 12 1 0 2.398804 -0.894983 0.749290 13 1 0 0.812056 -2.484816 0.162760 14 1 0 0.193115 2.531988 0.155046 15 1 0 0.153524 1.635425 -1.410572 16 1 0 0.531940 -1.625357 -1.408062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1882133 3.0460940 1.9350915 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 136.6075662577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 -0.001959 0.001078 0.023196 Ang= -2.67 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) = 0.198080853532 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010362444 0.047983108 0.000459534 2 6 -0.002980605 0.034069033 -0.026230210 3 6 0.021943913 -0.030945019 -0.028742625 4 6 0.040398367 -0.029941183 0.002811486 5 1 0.014036080 -0.003495593 -0.013119448 6 1 0.016113559 -0.009745845 0.010880841 7 1 0.008632740 0.011873677 -0.012919291 8 1 0.005801337 0.018998002 0.010754254 9 6 -0.025476160 -0.027421082 0.026576398 10 1 0.003978376 -0.007421216 -0.009294025 11 6 -0.038500811 0.006314831 0.027667941 12 1 -0.001345588 0.008496018 -0.009099589 13 1 -0.016431267 0.006608417 -0.001932974 14 1 -0.009091425 -0.015229336 -0.002329673 15 1 -0.016481280 0.004600849 0.012639858 16 1 -0.010959680 -0.014744661 0.011877523 ------------------------------------------------------------------- Cartesian Forces: Max 0.047983108 RMS 0.018871208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053660536 RMS 0.012670562 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08059 -0.00377 -0.00027 0.00555 0.00862 Eigenvalues --- 0.01428 0.01556 0.01783 0.02400 0.02797 Eigenvalues --- 0.02921 0.03305 0.03549 0.03872 0.04035 Eigenvalues --- 0.04504 0.05047 0.05085 0.05757 0.05905 Eigenvalues --- 0.06346 0.07178 0.07221 0.10768 0.10813 Eigenvalues --- 0.11214 0.12207 0.12830 0.24487 0.26880 Eigenvalues --- 0.27656 0.38586 0.38685 0.38728 0.38729 Eigenvalues --- 0.40475 0.41134 0.42102 0.42766 0.42876 Eigenvalues --- 0.42918 0.72275 Eigenvectors required to have negative eigenvalues: R8 R1 D39 D23 D38 1 -0.60256 -0.58345 0.18028 -0.16882 0.15858 D24 D17 D15 R2 A15 1 -0.14779 0.14632 -0.13114 0.10629 0.09838 RFO step: Lambda0=1.018333498D-02 Lambda=-7.59895771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04944555 RMS(Int)= 0.00140925 Iteration 2 RMS(Cart)= 0.00122060 RMS(Int)= 0.00084366 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00084366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25075 -0.05324 0.00000 0.12981 0.12940 4.38016 R2 2.72692 -0.03489 0.00000 -0.07314 -0.07350 2.65342 R3 2.04992 0.00889 0.00000 0.00393 0.00393 2.05385 R4 2.05777 0.01093 0.00000 0.00598 0.00598 2.06375 R5 2.73857 -0.03809 0.00000 -0.06688 -0.06676 2.67182 R6 2.05836 0.01168 0.00000 0.00659 0.00659 2.06495 R7 2.04781 0.00931 0.00000 0.00304 0.00304 2.05085 R8 4.58787 -0.05366 0.00000 -0.17947 -0.17932 4.40855 R9 2.72914 -0.03976 0.00000 -0.05613 -0.05582 2.67332 R10 2.05550 0.01172 0.00000 0.01006 0.01006 2.06556 R11 2.04317 0.00934 0.00000 0.00743 0.00743 2.05060 R12 2.04594 0.00897 0.00000 0.00800 0.00800 2.05394 R13 2.05430 0.01097 0.00000 0.00919 0.00919 2.06349 R14 2.06283 0.01058 0.00000 0.00900 0.00900 2.07183 R15 2.56394 0.00968 0.00000 0.02084 0.02119 2.58513 R16 2.06351 0.01051 0.00000 0.00875 0.00875 2.07226 A1 1.95915 0.00429 0.00000 -0.01744 -0.01799 1.94116 A2 1.79457 -0.01018 0.00000 -0.03974 -0.03876 1.75581 A3 1.75248 -0.01228 0.00000 -0.05059 -0.04986 1.70262 A4 2.05329 0.00500 0.00000 0.03817 0.03680 2.09009 A5 1.92153 0.00724 0.00000 0.03517 0.03395 1.95548 A6 1.95602 0.00213 0.00000 0.01382 0.01066 1.96668 A7 1.95913 -0.00569 0.00000 -0.04820 -0.04797 1.91117 A8 1.83986 -0.00818 0.00000 -0.00846 -0.00767 1.83218 A9 1.74623 -0.00949 0.00000 -0.05882 -0.05797 1.68826 A10 1.90038 0.00859 0.00000 0.03344 0.03217 1.93255 A11 2.04425 0.00868 0.00000 0.04853 0.04515 2.08940 A12 1.96001 0.00244 0.00000 0.01827 0.01585 1.97587 A13 1.88610 -0.00582 0.00000 0.01597 0.01627 1.90237 A14 1.87535 -0.00738 0.00000 -0.03305 -0.03368 1.84167 A15 1.71830 -0.00950 0.00000 -0.03582 -0.03570 1.68260 A16 1.91234 0.00795 0.00000 0.01817 0.01838 1.93072 A17 2.07203 0.00794 0.00000 0.02366 0.02333 2.09536 A18 1.97844 0.00215 0.00000 -0.00075 -0.00217 1.97627 A19 1.91409 0.00449 0.00000 0.02791 0.02748 1.94156 A20 2.07209 0.00448 0.00000 0.01711 0.01706 2.08915 A21 1.93147 0.00705 0.00000 0.02672 0.02724 1.95871 A22 1.79665 -0.00997 0.00000 -0.04214 -0.04214 1.75451 A23 1.74372 -0.01242 0.00000 -0.04574 -0.04591 1.69781 A24 1.97009 0.00195 0.00000 0.00055 -0.00153 1.96856 A25 2.03361 -0.00487 0.00000 0.00797 0.00810 2.04171 A26 2.22931 0.00002 0.00000 -0.00657 -0.00690 2.22240 A27 2.01570 0.00474 0.00000 -0.00302 -0.00293 2.01277 A28 2.22228 0.00037 0.00000 0.00467 0.00459 2.22686 A29 2.03941 -0.00516 0.00000 -0.00160 -0.00161 2.03780 A30 2.01550 0.00468 0.00000 -0.00365 -0.00355 2.01196 D1 -0.56251 -0.00136 0.00000 -0.03489 -0.03507 -0.59758 D2 -2.62889 -0.00364 0.00000 -0.04423 -0.04402 -2.67290 D3 1.61826 0.00022 0.00000 -0.03792 -0.03698 1.58128 D4 1.66088 0.00037 0.00000 -0.02555 -0.02620 1.63469 D5 -0.40550 -0.00192 0.00000 -0.03490 -0.03514 -0.44064 D6 -2.44154 0.00194 0.00000 -0.02859 -0.02811 -2.46964 D7 -2.60298 -0.00473 0.00000 -0.04044 -0.04065 -2.64363 D8 1.61382 -0.00701 0.00000 -0.04978 -0.04959 1.56423 D9 -0.42222 -0.00315 0.00000 -0.04347 -0.04255 -0.46477 D10 -0.02946 -0.00004 0.00000 0.02689 0.02697 -0.00249 D11 2.02729 -0.00660 0.00000 0.00508 0.00484 2.03213 D12 -1.93668 0.00871 0.00000 0.05279 0.05275 -1.88392 D13 -2.10657 0.00648 0.00000 0.06639 0.06735 -2.03922 D14 -0.04982 -0.00008 0.00000 0.04458 0.04522 -0.00459 D15 2.26940 0.01524 0.00000 0.09228 0.09314 2.36253 D16 1.90699 -0.00838 0.00000 -0.02363 -0.02421 1.88278 D17 -2.31944 -0.01494 0.00000 -0.04545 -0.04634 -2.36578 D18 -0.00022 0.00037 0.00000 0.00226 0.00157 0.00135 D19 -2.30699 0.00167 0.00000 0.02025 0.01963 -2.28736 D20 0.72667 0.00067 0.00000 0.00116 0.00076 0.72743 D21 -0.27671 -0.00633 0.00000 0.00263 0.00147 -0.27524 D22 2.75696 -0.00733 0.00000 -0.01647 -0.01741 2.73955 D23 1.97032 0.01249 0.00000 0.10074 0.10218 2.07251 D24 -1.27919 0.01149 0.00000 0.08164 0.08331 -1.19589 D25 0.60006 0.00148 0.00000 -0.00260 -0.00301 0.59705 D26 -1.62146 -0.00020 0.00000 -0.01250 -0.01201 -1.63347 D27 2.62967 0.00505 0.00000 0.01565 0.01479 2.64446 D28 2.66223 0.00379 0.00000 0.00950 0.00878 2.67101 D29 0.44071 0.00211 0.00000 -0.00041 -0.00022 0.44049 D30 -1.59135 0.00736 0.00000 0.02774 0.02658 -1.56477 D31 -1.56444 -0.00044 0.00000 -0.01791 -0.01784 -1.58229 D32 2.49722 -0.00212 0.00000 -0.02781 -0.02684 2.47037 D33 0.46516 0.00314 0.00000 0.00034 -0.00004 0.46512 D34 -0.68010 -0.00038 0.00000 -0.03466 -0.03534 -0.71544 D35 2.33795 -0.00125 0.00000 -0.04087 -0.04136 2.29659 D36 -2.71845 0.00736 0.00000 -0.01412 -0.01441 -2.73286 D37 0.29960 0.00649 0.00000 -0.02033 -0.02043 0.27916 D38 1.25361 -0.01215 0.00000 -0.05560 -0.05606 1.19755 D39 -2.01153 -0.01302 0.00000 -0.06182 -0.06208 -2.07361 D40 -0.00692 0.00006 0.00000 0.00197 0.00155 -0.00537 D41 -3.02641 0.00151 0.00000 0.00799 0.00739 -3.01902 D42 3.02769 -0.00144 0.00000 -0.01638 -0.01646 3.01123 D43 0.00820 0.00001 0.00000 -0.01036 -0.01063 -0.00243 Item Value Threshold Converged? Maximum Force 0.053661 0.000450 NO RMS Force 0.012671 0.000300 NO Maximum Displacement 0.142688 0.001800 NO RMS Displacement 0.049869 0.001200 NO Predicted change in Energy=-2.287954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.717094 1.579919 -2.827192 2 6 0 6.034249 1.525186 -2.808126 3 6 0 4.997397 4.434317 -2.794927 4 6 0 3.239871 2.900460 -2.823713 5 1 0 3.508805 0.933370 -3.675623 6 1 0 3.553869 1.082643 -1.868685 7 1 0 2.668680 3.268864 -3.671870 8 1 0 2.798630 3.177657 -1.864116 9 6 0 6.538333 2.619746 -3.547619 10 1 0 7.310532 2.401860 -4.294784 11 6 0 6.079728 3.908548 -3.538832 12 1 0 6.539817 4.574313 -4.278823 13 1 0 4.605628 5.336981 -3.270813 14 1 0 6.298337 0.579722 -3.288124 15 1 0 6.152116 1.504792 -1.729474 16 1 0 5.068921 4.516247 -1.715260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317879 0.000000 3 C 3.128546 3.088411 0.000000 4 C 1.404130 3.114509 2.332904 0.000000 5 H 1.086851 2.735080 3.904889 2.160444 0.000000 6 H 1.092090 2.688992 3.765025 2.077290 1.813653 7 H 2.159905 3.887612 2.747768 1.086900 2.482007 8 H 2.079389 3.753804 2.698181 1.091952 2.970308 9 C 3.091867 1.413864 2.496737 3.388612 3.469624 10 H 3.967645 2.146534 3.425061 4.356941 4.122251 11 C 3.392783 2.493273 1.414662 3.097163 3.934468 12 H 4.363644 3.422824 2.144903 3.976025 4.775704 13 H 3.886104 4.096928 1.093047 2.828750 4.556169 14 H 2.806362 1.092723 4.097998 3.867262 2.838434 15 H 2.672070 1.085265 3.324257 3.409753 3.331833 16 H 3.418457 3.327561 1.085131 2.680459 4.371955 6 7 8 9 10 6 H 0.000000 7 H 2.968939 0.000000 8 H 2.226991 1.814712 0.000000 9 C 3.753469 3.925686 4.138941 0.000000 10 H 4.662489 4.763036 5.183365 1.096367 0.000000 11 C 4.141870 3.473060 3.755593 1.367993 2.087211 12 H 5.188103 4.130169 4.666685 2.086862 2.305169 13 H 4.601255 2.861769 3.147494 3.345943 4.120674 14 H 3.130469 4.533559 4.585304 2.070419 2.314755 15 H 2.635996 4.361099 3.749997 2.167473 2.954230 16 H 3.756136 3.338479 2.639736 3.018845 4.018631 11 12 13 14 15 11 C 0.000000 12 H 1.096591 0.000000 13 H 2.070079 2.310592 0.000000 14 H 3.345403 4.122688 5.049463 0.000000 15 H 3.009495 4.008921 4.410558 1.818386 0.000000 16 H 2.171738 2.956140 1.818788 4.413796 3.200371 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 -1.680209 0.686633 0.161985 2 6 0 0.413210 1.545013 -0.341348 3 6 0 0.456255 -1.543097 -0.339639 4 6 0 -1.666108 -0.717419 0.166595 5 1 0 -1.902718 1.226807 1.078471 6 1 0 -2.211882 1.088298 -0.703261 7 1 0 -1.873696 -1.255011 1.088144 8 1 0 -2.187595 -1.138547 -0.695415 9 6 0 1.411433 0.700513 0.196594 10 1 0 2.208264 1.179663 0.777538 11 6 0 1.430527 -0.667345 0.194329 12 1 0 2.242319 -1.125248 0.772110 13 1 0 0.512226 -2.521902 0.143641 14 1 0 0.438292 2.527015 0.137279 15 1 0 0.274360 1.596659 -1.416454 16 1 0 0.309780 -1.603515 -1.413140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2278925 3.1453292 1.9874124 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 137.4131311537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999005 -0.004093 -0.001217 0.044390 Ang= -5.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.175522276834 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369763 0.027856061 0.002989186 2 6 0.008038521 0.021496622 -0.019299977 3 6 0.020867757 -0.012584516 -0.019971007 4 6 0.017922850 -0.020857943 0.002426245 5 1 0.014934253 -0.002099680 -0.011082876 6 1 0.016764015 -0.008709759 0.008063543 7 1 0.010140206 0.011283236 -0.010855175 8 1 0.007435999 0.017225953 0.008022454 9 6 -0.015135988 -0.023052564 0.019760955 10 1 0.000720720 -0.005727964 -0.009405112 11 6 -0.026959854 0.009279702 0.020045047 12 1 -0.003043527 0.004918916 -0.009429803 13 1 -0.013715119 0.004862823 0.000242906 14 1 -0.007432294 -0.012615028 0.000077023 15 1 -0.019176570 0.004711275 0.009404203 16 1 -0.011730732 -0.015987131 0.009012387 ------------------------------------------------------------------- Cartesian Forces: Max 0.027856061 RMS 0.013666069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037716365 RMS 0.009544124 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09221 -0.00139 0.00157 0.00563 0.00875 Eigenvalues --- 0.01431 0.01562 0.01783 0.02401 0.02794 Eigenvalues --- 0.02892 0.03297 0.03501 0.03817 0.04031 Eigenvalues --- 0.04435 0.05032 0.05116 0.05750 0.05810 Eigenvalues --- 0.06414 0.07180 0.07226 0.10639 0.10762 Eigenvalues --- 0.11205 0.12132 0.12820 0.25075 0.27593 Eigenvalues --- 0.27878 0.38586 0.38685 0.38728 0.38729 Eigenvalues --- 0.40476 0.41134 0.42101 0.42757 0.42870 Eigenvalues --- 0.42920 0.72428 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D39 D24 1 0.61957 0.49551 0.20825 -0.19450 0.18181 D38 D15 D17 A9 A15 1 -0.17263 0.16476 -0.15639 -0.11280 -0.10489 RFO step: Lambda0=8.256969662D-04 Lambda=-5.58983396D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.07226408 RMS(Int)= 0.00506202 Iteration 2 RMS(Cart)= 0.00732752 RMS(Int)= 0.00094170 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00094168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38016 -0.03761 0.00000 -0.24145 -0.24151 4.13865 R2 2.65342 -0.01643 0.00000 -0.00956 -0.00980 2.64362 R3 2.05385 0.00704 0.00000 0.00690 0.00690 2.06075 R4 2.06375 0.00854 0.00000 0.00892 0.00892 2.07267 R5 2.67182 -0.02390 0.00000 -0.02804 -0.02849 2.64333 R6 2.06495 0.00908 0.00000 0.01010 0.01010 2.07505 R7 2.05085 0.00718 0.00000 0.00742 0.00742 2.05827 R8 4.40855 -0.03772 0.00000 -0.01989 -0.01994 4.38861 R9 2.67332 -0.02526 0.00000 -0.04334 -0.04267 2.63065 R10 2.06556 0.00883 0.00000 0.00722 0.00722 2.07277 R11 2.05060 0.00699 0.00000 0.00485 0.00485 2.05545 R12 2.05394 0.00697 0.00000 0.00475 0.00475 2.05869 R13 2.06349 0.00842 0.00000 0.00559 0.00559 2.06908 R14 2.07183 0.00806 0.00000 0.00857 0.00857 2.08041 R15 2.58513 0.01437 0.00000 0.02475 0.02493 2.61006 R16 2.07226 0.00807 0.00000 0.00878 0.00878 2.08103 A1 1.94116 0.00359 0.00000 0.01145 0.00977 1.95092 A2 1.75581 -0.00958 0.00000 -0.03217 -0.03086 1.72495 A3 1.70262 -0.01175 0.00000 -0.04987 -0.04976 1.65286 A4 2.09009 0.00457 0.00000 0.02129 0.02104 2.11113 A5 1.95548 0.00686 0.00000 0.01939 0.01959 1.97506 A6 1.96668 0.00097 0.00000 0.00855 0.00657 1.97325 A7 1.91117 -0.00540 0.00000 -0.00997 -0.01105 1.90012 A8 1.83218 -0.00636 0.00000 -0.02256 -0.02205 1.81013 A9 1.68826 -0.00981 0.00000 -0.04405 -0.04322 1.64504 A10 1.93255 0.00714 0.00000 0.01990 0.01982 1.95238 A11 2.08940 0.00781 0.00000 0.03340 0.03241 2.12181 A12 1.97587 0.00125 0.00000 0.00422 0.00246 1.97832 A13 1.90237 -0.00490 0.00000 -0.03844 -0.03834 1.86403 A14 1.84167 -0.00661 0.00000 -0.01230 -0.01094 1.83073 A15 1.68260 -0.00975 0.00000 -0.06442 -0.06423 1.61837 A16 1.93072 0.00703 0.00000 0.03493 0.03303 1.96374 A17 2.09536 0.00750 0.00000 0.03723 0.03445 2.12981 A18 1.97627 0.00133 0.00000 0.01563 0.01308 1.98935 A19 1.94156 0.00360 0.00000 0.00302 0.00158 1.94314 A20 2.08915 0.00476 0.00000 0.02361 0.02326 2.11240 A21 1.95871 0.00662 0.00000 0.03317 0.03195 1.99066 A22 1.75451 -0.00977 0.00000 -0.05198 -0.05149 1.70302 A23 1.69781 -0.01153 0.00000 -0.05286 -0.05146 1.64635 A24 1.96856 0.00090 0.00000 0.01638 0.01299 1.98155 A25 2.04171 -0.00365 0.00000 -0.00075 -0.00033 2.04138 A26 2.22240 0.00056 0.00000 -0.00026 -0.00126 2.22114 A27 2.01277 0.00295 0.00000 -0.00012 0.00037 2.01314 A28 2.22686 0.00004 0.00000 -0.01197 -0.01179 2.21508 A29 2.03780 -0.00329 0.00000 0.00853 0.00843 2.04623 A30 2.01196 0.00310 0.00000 0.00165 0.00140 2.01336 D1 -0.59758 -0.00135 0.00000 -0.10998 -0.10962 -0.70720 D2 -2.67290 -0.00351 0.00000 -0.11588 -0.11543 -2.78834 D3 1.58128 0.00033 0.00000 -0.09874 -0.09867 1.48261 D4 1.63469 -0.00004 0.00000 -0.09875 -0.09890 1.53579 D5 -0.44064 -0.00219 0.00000 -0.10465 -0.10471 -0.54535 D6 -2.46964 0.00165 0.00000 -0.08751 -0.08795 -2.55759 D7 -2.64363 -0.00441 0.00000 -0.11067 -0.10997 -2.75360 D8 1.56423 -0.00656 0.00000 -0.11657 -0.11578 1.44845 D9 -0.46477 -0.00272 0.00000 -0.09943 -0.09902 -0.56379 D10 -0.00249 0.00014 0.00000 0.08535 0.08639 0.08390 D11 2.03213 -0.00670 0.00000 0.03429 0.03424 2.06638 D12 -1.88392 0.00849 0.00000 0.12961 0.13080 -1.75312 D13 -2.03922 0.00687 0.00000 0.10415 0.10505 -1.93417 D14 -0.00459 0.00003 0.00000 0.05308 0.05290 0.04831 D15 2.36253 0.01522 0.00000 0.14840 0.14946 2.51199 D16 1.88278 -0.00836 0.00000 0.04198 0.04214 1.92492 D17 -2.36578 -0.01519 0.00000 -0.00909 -0.01000 -2.37578 D18 0.00135 0.00000 0.00000 0.08623 0.08655 0.08790 D19 -2.28736 0.00200 0.00000 0.07714 0.07708 -2.21028 D20 0.72743 0.00076 0.00000 0.06578 0.06545 0.79288 D21 -0.27524 -0.00481 0.00000 0.05532 0.05500 -0.22025 D22 2.73955 -0.00604 0.00000 0.04396 0.04337 2.78292 D23 2.07251 0.01408 0.00000 0.12182 0.12279 2.19530 D24 -1.19589 0.01284 0.00000 0.11046 0.11116 -1.08472 D25 0.59705 0.00151 0.00000 -0.04895 -0.04754 0.54951 D26 -1.63347 0.00008 0.00000 -0.04583 -0.04420 -1.67767 D27 2.64446 0.00441 0.00000 -0.03714 -0.03663 2.60783 D28 2.67101 0.00367 0.00000 -0.03417 -0.03380 2.63721 D29 0.44049 0.00224 0.00000 -0.03105 -0.03045 0.41003 D30 -1.56477 0.00656 0.00000 -0.02236 -0.02289 -1.58766 D31 -1.58229 -0.00020 0.00000 -0.04420 -0.04429 -1.62657 D32 2.47037 -0.00163 0.00000 -0.04107 -0.04094 2.42943 D33 0.46512 0.00269 0.00000 -0.03239 -0.03338 0.43174 D34 -0.71544 -0.00089 0.00000 0.00012 0.00139 -0.71405 D35 2.29659 -0.00213 0.00000 -0.01717 -0.01622 2.28037 D36 -2.73286 0.00598 0.00000 0.01771 0.01921 -2.71365 D37 0.27916 0.00475 0.00000 0.00042 0.00160 0.28077 D38 1.19755 -0.01279 0.00000 -0.08997 -0.09072 1.10683 D39 -2.07361 -0.01403 0.00000 -0.10726 -0.10833 -2.18194 D40 -0.00537 0.00001 0.00000 0.00289 0.00333 -0.00204 D41 -3.01902 0.00163 0.00000 0.01951 0.02018 -2.99884 D42 3.01123 -0.00162 0.00000 -0.00835 -0.00819 3.00304 D43 -0.00243 0.00001 0.00000 0.00827 0.00867 0.00624 Item Value Threshold Converged? Maximum Force 0.037716 0.000450 NO RMS Force 0.009544 0.000300 NO Maximum Displacement 0.271790 0.001800 NO RMS Displacement 0.076690 0.001200 NO Predicted change in Energy=-2.556248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.788520 1.586386 -2.873116 2 6 0 5.976002 1.545189 -2.774745 3 6 0 5.009743 4.452968 -2.798724 4 6 0 3.290374 2.891865 -2.805187 5 1 0 3.649679 0.978828 -3.767983 6 1 0 3.646082 1.021371 -1.943889 7 1 0 2.713952 3.316456 -3.626334 8 1 0 2.916900 3.176158 -1.815983 9 6 0 6.483222 2.599994 -3.540729 10 1 0 7.229369 2.345187 -4.309055 11 6 0 6.048265 3.910867 -3.550713 12 1 0 6.493037 4.549419 -4.329910 13 1 0 4.578830 5.348872 -3.262171 14 1 0 6.237377 0.567620 -3.201119 15 1 0 6.008291 1.563944 -1.686196 16 1 0 5.042362 4.489500 -1.712128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190080 0.000000 3 C 3.116764 3.064214 0.000000 4 C 1.398943 3.004507 2.322351 0.000000 5 H 1.090500 2.592116 3.854723 2.171587 0.000000 6 H 1.096810 2.528484 3.790274 2.089763 1.824593 7 H 2.171446 3.808354 2.692073 1.089413 2.521935 8 H 2.098720 3.596858 2.641215 1.094911 3.029114 9 C 2.955423 1.398791 2.480972 3.289450 3.272429 10 H 3.804884 2.136593 3.413294 4.251606 3.869609 11 C 3.311918 2.490738 1.392081 3.033173 3.794374 12 H 4.268048 3.422172 2.134009 3.915267 4.598866 13 H 3.864228 4.081381 1.096865 2.811731 4.496271 14 H 2.672521 1.098068 4.094501 3.774083 2.680785 15 H 2.517274 1.089190 3.252887 3.225304 3.199883 16 H 3.368692 3.266467 1.087700 2.610877 4.300108 6 7 8 9 10 6 H 0.000000 7 H 2.994478 0.000000 8 H 2.278415 1.827086 0.000000 9 C 3.618191 3.837713 4.003169 0.000000 10 H 4.492932 4.668882 5.050080 1.100903 0.000000 11 C 4.086753 3.387726 3.654385 1.381186 2.102722 12 H 5.123024 4.036918 4.581968 2.103131 2.324060 13 H 4.618999 2.782283 3.094213 3.355686 4.140464 14 H 2.915703 4.489034 4.443944 2.075167 2.317609 15 H 2.437380 4.205723 3.488950 2.176752 2.996792 16 H 3.745828 3.234457 2.500648 2.998348 4.015608 11 12 13 14 15 11 C 0.000000 12 H 1.101235 0.000000 13 H 2.076139 2.333105 0.000000 14 H 3.366790 4.146595 5.061114 0.000000 15 H 2.997677 4.017121 4.341973 1.827604 0.000000 16 H 2.174179 2.993465 1.831943 4.361915 3.081001 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 -1.668799 0.528422 0.202859 2 6 0 0.188074 1.536453 -0.373638 3 6 0 0.640277 -1.493998 -0.337699 4 6 0 -1.539570 -0.863773 0.156665 5 1 0 -1.853179 1.043709 1.146085 6 1 0 -2.254419 0.935232 -0.630535 7 1 0 -1.664290 -1.469440 1.053567 8 1 0 -1.964015 -1.321814 -0.742710 9 6 0 1.269251 0.847987 0.186441 10 1 0 1.979520 1.437411 0.786510 11 6 0 1.473485 -0.517930 0.201696 12 1 0 2.319573 -0.861432 0.817212 13 1 0 0.768292 -2.469855 0.146479 14 1 0 0.080283 2.543366 0.050932 15 1 0 -0.024430 1.492997 -1.441012 16 1 0 0.436361 -1.553132 -1.404475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2521807 3.3356351 2.0767522 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 138.5412942308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998468 0.003251 -0.004335 -0.055066 Ang= 6.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.150833239142 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166280 0.018824614 0.004478124 2 6 0.003574411 0.008688647 -0.011336960 3 6 0.003718543 -0.006565833 -0.009100512 4 6 0.015337900 -0.011854568 0.001975075 5 1 0.010184205 0.000840203 -0.007763808 6 1 0.012530920 -0.006241897 0.004693613 7 1 0.009415678 0.008352065 -0.008151066 8 1 0.005617124 0.012041445 0.004649134 9 6 -0.008450839 -0.004017598 0.010284082 10 1 -0.000990758 -0.003664672 -0.006456239 11 6 -0.008765480 -0.004742376 0.008221028 12 1 -0.003372811 0.002078670 -0.006958311 13 1 -0.009680525 0.003353495 0.002188314 14 1 -0.006104313 -0.008670550 0.001924059 15 1 -0.013790204 0.005304087 0.005498577 16 1 -0.009390130 -0.013725731 0.005854892 ------------------------------------------------------------------- Cartesian Forces: Max 0.018824614 RMS 0.008142136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033207807 RMS 0.006755450 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09076 -0.00317 0.00449 0.00579 0.00884 Eigenvalues --- 0.01497 0.01568 0.01782 0.02397 0.02792 Eigenvalues --- 0.02903 0.03285 0.03517 0.03774 0.04036 Eigenvalues --- 0.04341 0.04996 0.05034 0.05651 0.05734 Eigenvalues --- 0.06330 0.07177 0.07205 0.10416 0.10709 Eigenvalues --- 0.11192 0.12061 0.12794 0.25120 0.27533 Eigenvalues --- 0.28189 0.38586 0.38685 0.38727 0.38730 Eigenvalues --- 0.40477 0.41134 0.42100 0.42759 0.42863 Eigenvalues --- 0.42921 0.72463 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D39 D24 1 -0.65863 -0.48744 -0.19252 0.18464 -0.16900 D38 D17 D15 A9 D16 1 0.16737 0.16547 -0.14587 0.10610 0.09710 RFO step: Lambda0=1.747211814D-03 Lambda=-3.88307766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.06929657 RMS(Int)= 0.00557407 Iteration 2 RMS(Cart)= 0.00802638 RMS(Int)= 0.00087113 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00087111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13865 -0.02739 0.00000 0.01769 0.01717 4.15582 R2 2.64362 -0.01323 0.00000 -0.00047 -0.00067 2.64295 R3 2.06075 0.00461 0.00000 0.00342 0.00342 2.06416 R4 2.07267 0.00556 0.00000 0.00420 0.00420 2.07687 R5 2.64333 -0.01060 0.00000 -0.00595 -0.00604 2.63729 R6 2.07505 0.00552 0.00000 0.00288 0.00288 2.07793 R7 2.05827 0.00518 0.00000 0.00401 0.00401 2.06228 R8 4.38861 -0.03321 0.00000 -0.25080 -0.25045 4.13816 R9 2.63065 -0.00724 0.00000 0.01890 0.01925 2.64990 R10 2.07277 0.00562 0.00000 0.00417 0.00417 2.07695 R11 2.05545 0.00511 0.00000 0.00553 0.00553 2.06098 R12 2.05869 0.00442 0.00000 0.00493 0.00493 2.06362 R13 2.06908 0.00541 0.00000 0.00562 0.00562 2.07471 R14 2.08041 0.00468 0.00000 0.00425 0.00425 2.08466 R15 2.61006 0.00180 0.00000 0.01366 0.01388 2.62394 R16 2.08103 0.00477 0.00000 0.00383 0.00383 2.08487 A1 1.95092 0.00249 0.00000 -0.02303 -0.02468 1.92624 A2 1.72495 -0.00632 0.00000 -0.01733 -0.01597 1.70899 A3 1.65286 -0.00816 0.00000 -0.04859 -0.04782 1.60504 A4 2.11113 0.00263 0.00000 0.01575 0.01469 2.12582 A5 1.97506 0.00458 0.00000 0.02557 0.02448 1.99955 A6 1.97325 0.00043 0.00000 0.01867 0.01692 1.99018 A7 1.90012 -0.00404 0.00000 -0.05789 -0.05837 1.84175 A8 1.81013 -0.00480 0.00000 -0.00341 -0.00200 1.80812 A9 1.64504 -0.00620 0.00000 -0.04608 -0.04595 1.59909 A10 1.95238 0.00538 0.00000 0.03348 0.03251 1.98488 A11 2.12181 0.00440 0.00000 0.02384 0.01997 2.14177 A12 1.97832 0.00045 0.00000 0.01889 0.01720 1.99552 A13 1.86403 -0.00399 0.00000 0.00342 0.00260 1.86663 A14 1.83073 -0.00438 0.00000 -0.02737 -0.02740 1.80333 A15 1.61837 -0.00725 0.00000 -0.04790 -0.04711 1.57127 A16 1.96374 0.00503 0.00000 0.01878 0.01869 1.98244 A17 2.12981 0.00478 0.00000 0.01392 0.01320 2.14301 A18 1.98935 0.00022 0.00000 0.01321 0.01152 2.00088 A19 1.94314 0.00385 0.00000 0.03274 0.03160 1.97474 A20 2.11240 0.00325 0.00000 0.01269 0.01273 2.12513 A21 1.99066 0.00391 0.00000 0.01671 0.01693 2.00758 A22 1.70302 -0.00790 0.00000 -0.06470 -0.06428 1.63874 A23 1.64635 -0.00846 0.00000 -0.03795 -0.03745 1.60890 A24 1.98155 0.00034 0.00000 0.01432 0.01185 1.99341 A25 2.04138 -0.00153 0.00000 0.00878 0.00953 2.05091 A26 2.22114 -0.00083 0.00000 -0.01982 -0.02120 2.19994 A27 2.01314 0.00221 0.00000 0.00976 0.01033 2.02347 A28 2.21508 0.00004 0.00000 -0.00883 -0.00972 2.20535 A29 2.04623 -0.00208 0.00000 -0.00177 -0.00144 2.04479 A30 2.01336 0.00190 0.00000 0.00975 0.01028 2.02364 D1 -0.70720 -0.00142 0.00000 -0.09923 -0.09899 -0.80619 D2 -2.78834 -0.00320 0.00000 -0.10889 -0.10858 -2.89692 D3 1.48261 -0.00083 0.00000 -0.11396 -0.11271 1.36990 D4 1.53579 -0.00101 0.00000 -0.10330 -0.10354 1.43225 D5 -0.54535 -0.00279 0.00000 -0.11297 -0.11313 -0.65848 D6 -2.55759 -0.00042 0.00000 -0.11803 -0.11726 -2.67485 D7 -2.75360 -0.00327 0.00000 -0.09703 -0.09737 -2.85096 D8 1.44845 -0.00505 0.00000 -0.10670 -0.10696 1.34149 D9 -0.56379 -0.00268 0.00000 -0.11176 -0.11108 -0.67488 D10 0.08390 -0.00012 0.00000 0.06883 0.06947 0.15337 D11 2.06638 -0.00540 0.00000 0.01696 0.01693 2.08330 D12 -1.75312 0.00590 0.00000 0.08751 0.08788 -1.66525 D13 -1.93417 0.00452 0.00000 0.10090 0.10189 -1.83228 D14 0.04831 -0.00075 0.00000 0.04903 0.04935 0.09766 D15 2.51199 0.01055 0.00000 0.11958 0.12030 2.63229 D16 1.92492 -0.00619 0.00000 0.01083 0.01065 1.93557 D17 -2.37578 -0.01146 0.00000 -0.04104 -0.04189 -2.41768 D18 0.08790 -0.00016 0.00000 0.02951 0.02906 0.11696 D19 -2.21028 0.00171 0.00000 0.05129 0.05043 -2.15985 D20 0.79288 0.00048 0.00000 0.04056 0.03984 0.83272 D21 -0.22025 -0.00352 0.00000 0.03142 0.03033 -0.18992 D22 2.78292 -0.00476 0.00000 0.02069 0.01973 2.80265 D23 2.19530 0.01037 0.00000 0.14148 0.14226 2.33756 D24 -1.08472 0.00914 0.00000 0.13075 0.13167 -0.95306 D25 0.54951 0.00180 0.00000 -0.01497 -0.01510 0.53441 D26 -1.67767 0.00089 0.00000 -0.00665 -0.00580 -1.68347 D27 2.60783 0.00320 0.00000 -0.00510 -0.00574 2.60209 D28 2.63721 0.00349 0.00000 -0.00542 -0.00606 2.63115 D29 0.41003 0.00257 0.00000 0.00290 0.00324 0.41327 D30 -1.58766 0.00489 0.00000 0.00446 0.00330 -1.58436 D31 -1.62657 0.00062 0.00000 -0.01172 -0.01174 -1.63831 D32 2.42943 -0.00030 0.00000 -0.00340 -0.00244 2.42699 D33 0.43174 0.00202 0.00000 -0.00185 -0.00238 0.42937 D34 -0.71405 -0.00087 0.00000 -0.04614 -0.04666 -0.76071 D35 2.28037 -0.00196 0.00000 -0.05252 -0.05314 2.22722 D36 -2.71365 0.00414 0.00000 -0.02508 -0.02493 -2.73858 D37 0.28077 0.00305 0.00000 -0.03145 -0.03141 0.24935 D38 1.10683 -0.01072 0.00000 -0.09795 -0.09855 1.00827 D39 -2.18194 -0.01180 0.00000 -0.10433 -0.10504 -2.28698 D40 -0.00204 -0.00019 0.00000 -0.00233 -0.00321 -0.00525 D41 -2.99884 0.00117 0.00000 0.00474 0.00404 -2.99481 D42 3.00304 -0.00166 0.00000 -0.01294 -0.01366 2.98938 D43 0.00624 -0.00030 0.00000 -0.00586 -0.00641 -0.00018 Item Value Threshold Converged? Maximum Force 0.033208 0.000450 NO RMS Force 0.006755 0.000300 NO Maximum Displacement 0.207633 0.001800 NO RMS Displacement 0.075091 0.001200 NO Predicted change in Energy=-1.906850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.808976 1.614774 -2.913831 2 6 0 5.999644 1.546781 -2.733039 3 6 0 4.968977 4.407295 -2.790808 4 6 0 3.351488 2.931147 -2.795879 5 1 0 3.717603 1.055115 -3.847409 6 1 0 3.677658 1.002751 -2.010475 7 1 0 2.804005 3.423835 -3.602126 8 1 0 3.026775 3.221441 -1.788087 9 6 0 6.473943 2.573901 -3.550200 10 1 0 7.193586 2.304256 -4.341624 11 6 0 6.005421 3.880764 -3.574968 12 1 0 6.399531 4.519597 -4.383523 13 1 0 4.498395 5.300153 -3.225918 14 1 0 6.257622 0.540254 -3.092839 15 1 0 5.943737 1.635423 -1.646772 16 1 0 4.984646 4.387141 -1.700484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.199167 0.000000 3 C 3.026369 3.041077 0.000000 4 C 1.398587 2.988837 2.189819 0.000000 5 H 1.092308 2.586748 3.730878 2.181571 0.000000 6 H 1.099030 2.491924 3.723889 2.107596 1.838114 7 H 2.180921 3.806672 2.512475 1.092022 2.550620 8 H 2.111994 3.540532 2.486735 1.097887 3.067739 9 C 2.902919 1.395596 2.490569 3.232081 3.161084 10 H 3.737588 2.141684 3.431718 4.188560 3.726535 11 C 3.224312 2.481201 1.402269 2.924399 3.645906 12 H 4.160405 3.423688 2.143791 3.786073 4.413931 13 H 3.762275 4.072404 1.099074 2.666930 4.360760 14 H 2.680020 1.099594 4.087277 3.774940 2.699288 15 H 2.482553 1.091311 3.153133 3.117547 3.183588 16 H 3.246603 3.188109 1.090623 2.446838 4.161380 6 7 8 9 10 6 H 0.000000 7 H 3.026263 0.000000 8 H 2.322863 1.838838 0.000000 9 C 3.557875 3.767430 3.925216 0.000000 10 H 4.414740 4.590070 4.972333 1.103153 0.000000 11 C 4.018592 3.233974 3.535532 1.388531 2.117753 12 H 5.040651 3.839152 4.449380 2.117946 2.353723 13 H 4.540768 2.555985 2.924734 3.382365 4.181418 14 H 2.835777 4.527900 4.396535 2.095637 2.355248 15 H 2.380687 4.108496 3.323265 2.187440 3.044944 16 H 3.641211 3.049491 2.280305 2.987858 4.024109 11 12 13 14 15 11 C 0.000000 12 H 1.103263 0.000000 13 H 2.099435 2.358736 0.000000 14 H 3.384533 4.185830 5.076340 0.000000 15 H 2.960287 4.002001 4.244167 1.840932 0.000000 16 H 2.193648 3.036140 1.843090 4.284585 2.914566 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 -1.559600 0.685300 0.259126 2 6 0 0.364847 1.512485 -0.410654 3 6 0 0.411421 -1.527717 -0.354506 4 6 0 -1.557944 -0.708281 0.140909 5 1 0 -1.605876 1.180417 1.231676 6 1 0 -2.105513 1.210731 -0.536970 7 1 0 -1.693069 -1.358837 1.007528 8 1 0 -1.999186 -1.096238 -0.786534 9 6 0 1.342305 0.717395 0.189424 10 1 0 2.097058 1.223151 0.815128 11 6 0 1.365327 -0.670746 0.212963 12 1 0 2.136211 -1.129911 0.854910 13 1 0 0.391796 -2.527481 0.101619 14 1 0 0.345508 2.546734 -0.037746 15 1 0 0.080576 1.407053 -1.459002 16 1 0 0.154358 -1.506234 -1.414183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2381689 3.5146671 2.1603551 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 139.4271890963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998447 -0.003340 -0.005411 0.055345 Ang= -6.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133562247619 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006713161 0.013307372 0.005949825 2 6 -0.004375209 0.006902002 -0.010546770 3 6 0.006510051 -0.012613517 -0.012375440 4 6 0.013869069 -0.005272198 0.000588464 5 1 0.006963712 0.001976308 -0.004779915 6 1 0.008614747 -0.004539817 0.001819062 7 1 0.006017975 0.003782807 -0.005919178 8 1 0.001448837 0.006623440 0.002548930 9 6 -0.009652732 0.005786840 0.008033405 10 1 -0.001664419 -0.002318911 -0.003578343 11 6 -0.008792874 -0.006897623 0.010448128 12 1 -0.003161426 0.000414136 -0.003897227 13 1 -0.005805868 0.002043816 0.003035721 14 1 -0.004522779 -0.005179759 0.002809429 15 1 -0.009224276 0.004752281 0.002422672 16 1 -0.002937970 -0.008767177 0.003441236 ------------------------------------------------------------------- Cartesian Forces: Max 0.013869069 RMS 0.006625109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026389423 RMS 0.005335448 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08799 -0.00260 0.00549 0.00753 0.01047 Eigenvalues --- 0.01524 0.01617 0.01786 0.02393 0.02813 Eigenvalues --- 0.02937 0.03274 0.03549 0.03835 0.04128 Eigenvalues --- 0.04256 0.04895 0.05038 0.05624 0.05679 Eigenvalues --- 0.06324 0.07165 0.07258 0.10191 0.10555 Eigenvalues --- 0.11187 0.12022 0.12763 0.25028 0.27474 Eigenvalues --- 0.28553 0.38586 0.38686 0.38727 0.38731 Eigenvalues --- 0.40475 0.41134 0.42100 0.42784 0.42858 Eigenvalues --- 0.42913 0.72815 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D39 D23 1 -0.64169 -0.55284 0.16673 0.16604 -0.16456 D38 D24 D15 D16 R2 1 0.15113 -0.14395 -0.12271 0.10858 0.10443 RFO step: Lambda0=3.344808237D-03 Lambda=-2.43553708D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.12401120 RMS(Int)= 0.00987750 Iteration 2 RMS(Cart)= 0.01092984 RMS(Int)= 0.00242222 Iteration 3 RMS(Cart)= 0.00008713 RMS(Int)= 0.00242062 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00242062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15582 -0.02639 0.00000 -0.17657 -0.17594 3.97988 R2 2.64295 -0.01212 0.00000 -0.04661 -0.04575 2.59720 R3 2.06416 0.00249 0.00000 0.00720 0.00720 2.07136 R4 2.07687 0.00299 0.00000 0.00673 0.00673 2.08360 R5 2.63729 -0.00963 0.00000 -0.02431 -0.02525 2.61204 R6 2.07793 0.00276 0.00000 0.00322 0.00322 2.08115 R7 2.06228 0.00327 0.00000 0.00883 0.00883 2.07111 R8 4.13816 -0.02380 0.00000 0.04901 0.04918 4.18734 R9 2.64990 -0.01600 0.00000 -0.07521 -0.07537 2.57454 R10 2.07695 0.00294 0.00000 0.00636 0.00636 2.08331 R11 2.06098 0.00356 0.00000 0.01074 0.01074 2.07172 R12 2.06362 0.00306 0.00000 0.00815 0.00815 2.07177 R13 2.07471 0.00366 0.00000 0.00883 0.00883 2.08354 R14 2.08466 0.00205 0.00000 0.00366 0.00366 2.08832 R15 2.62394 -0.00988 0.00000 0.00088 -0.00012 2.62383 R16 2.08487 0.00197 0.00000 0.00604 0.00604 2.09091 A1 1.92624 0.00107 0.00000 -0.00463 -0.00947 1.91678 A2 1.70899 -0.00352 0.00000 -0.04720 -0.04489 1.66410 A3 1.60504 -0.00528 0.00000 -0.06625 -0.06316 1.54188 A4 2.12582 0.00122 0.00000 0.01408 0.01293 2.13875 A5 1.99955 0.00313 0.00000 0.04267 0.04116 2.04070 A6 1.99018 0.00001 0.00000 0.01233 0.00811 1.99829 A7 1.84175 -0.00256 0.00000 -0.05954 -0.06710 1.77465 A8 1.80812 -0.00367 0.00000 -0.04346 -0.03855 1.76957 A9 1.59909 -0.00322 0.00000 -0.02781 -0.02544 1.57364 A10 1.98488 0.00377 0.00000 0.04673 0.04469 2.02957 A11 2.14177 0.00155 0.00000 0.01368 0.01077 2.15254 A12 1.99552 0.00008 0.00000 0.01585 0.01260 2.00812 A13 1.86663 -0.00154 0.00000 -0.07230 -0.07568 1.79095 A14 1.80333 -0.00335 0.00000 -0.02609 -0.02074 1.78259 A15 1.57127 -0.00282 0.00000 -0.03497 -0.03528 1.53599 A16 1.98244 0.00296 0.00000 0.05000 0.04724 2.02967 A17 2.14301 0.00138 0.00000 0.02238 0.01850 2.16151 A18 2.00088 -0.00002 0.00000 0.00467 0.00182 2.00270 A19 1.97474 0.00039 0.00000 -0.03335 -0.03878 1.93596 A20 2.12513 0.00189 0.00000 0.02138 0.01841 2.14354 A21 2.00758 0.00171 0.00000 0.02252 0.02168 2.02927 A22 1.63874 -0.00376 0.00000 -0.07144 -0.06853 1.57021 A23 1.60890 -0.00302 0.00000 0.00365 0.00604 1.61495 A24 1.99341 -0.00009 0.00000 0.01757 0.01563 2.00904 A25 2.05091 -0.00136 0.00000 0.01417 0.01693 2.06784 A26 2.19994 0.00004 0.00000 -0.03541 -0.04145 2.15849 A27 2.02347 0.00123 0.00000 0.01995 0.02283 2.04630 A28 2.20535 -0.00005 0.00000 -0.03295 -0.03791 2.16744 A29 2.04479 -0.00134 0.00000 0.02080 0.02351 2.06830 A30 2.02364 0.00132 0.00000 0.01235 0.01439 2.03802 D1 -0.80619 -0.00095 0.00000 -0.19816 -0.19776 -1.00395 D2 -2.89692 -0.00239 0.00000 -0.20480 -0.20482 -3.10174 D3 1.36990 -0.00103 0.00000 -0.20706 -0.20662 1.16328 D4 1.43225 -0.00108 0.00000 -0.21140 -0.21184 1.22041 D5 -0.65848 -0.00252 0.00000 -0.21805 -0.21890 -0.87738 D6 -2.67485 -0.00116 0.00000 -0.22030 -0.22070 -2.89555 D7 -2.85096 -0.00231 0.00000 -0.21484 -0.21431 -3.06528 D8 1.34149 -0.00376 0.00000 -0.22149 -0.22137 1.12011 D9 -0.67488 -0.00239 0.00000 -0.22374 -0.22318 -0.89805 D10 0.15337 0.00057 0.00000 0.08388 0.08305 0.23642 D11 2.08330 -0.00294 0.00000 -0.02617 -0.02776 2.05554 D12 -1.66525 0.00311 0.00000 0.08644 0.08708 -1.57816 D13 -1.83228 0.00362 0.00000 0.14233 0.14301 -1.68927 D14 0.09766 0.00012 0.00000 0.03227 0.03219 0.12985 D15 2.63229 0.00617 0.00000 0.14488 0.14703 2.77933 D16 1.93557 -0.00368 0.00000 0.02231 0.02079 1.95636 D17 -2.41768 -0.00719 0.00000 -0.08774 -0.09002 -2.50770 D18 0.11696 -0.00114 0.00000 0.02487 0.02482 0.14178 D19 -2.15985 0.00194 0.00000 0.16727 0.16701 -1.99284 D20 0.83272 0.00124 0.00000 0.15854 0.15598 0.98870 D21 -0.18992 -0.00213 0.00000 0.10266 0.10101 -0.08891 D22 2.80265 -0.00284 0.00000 0.09394 0.08998 2.89263 D23 2.33756 0.00718 0.00000 0.23932 0.24210 2.57966 D24 -0.95306 0.00647 0.00000 0.23059 0.23107 -0.72199 D25 0.53441 0.00181 0.00000 0.06073 0.06223 0.59664 D26 -1.68347 0.00166 0.00000 0.09146 0.09062 -1.59286 D27 2.60209 0.00230 0.00000 0.07867 0.07878 2.68086 D28 2.63115 0.00284 0.00000 0.07228 0.07424 2.70539 D29 0.41327 0.00269 0.00000 0.10301 0.10263 0.51590 D30 -1.58436 0.00333 0.00000 0.09022 0.09079 -1.49357 D31 -1.63831 0.00171 0.00000 0.06499 0.06580 -1.57252 D32 2.42699 0.00156 0.00000 0.09571 0.09419 2.52118 D33 0.42937 0.00220 0.00000 0.08292 0.08235 0.51171 D34 -0.76071 -0.00165 0.00000 -0.13181 -0.12708 -0.88779 D35 2.22722 -0.00218 0.00000 -0.12863 -0.12555 2.10167 D36 -2.73858 0.00180 0.00000 -0.08240 -0.07846 -2.81704 D37 0.24935 0.00127 0.00000 -0.07922 -0.07693 0.17243 D38 1.00827 -0.00572 0.00000 -0.21823 -0.21793 0.79034 D39 -2.28698 -0.00625 0.00000 -0.21505 -0.21640 -2.50338 D40 -0.00525 0.00034 0.00000 0.02742 0.02923 0.02398 D41 -2.99481 0.00107 0.00000 0.02356 0.02691 -2.96789 D42 2.98938 -0.00055 0.00000 0.01847 0.01796 3.00735 D43 -0.00018 0.00018 0.00000 0.01462 0.01565 0.01547 Item Value Threshold Converged? Maximum Force 0.026389 0.000450 NO RMS Force 0.005335 0.000300 NO Maximum Displacement 0.427717 0.001800 NO RMS Displacement 0.131052 0.001200 NO Predicted change in Energy=-1.889226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.876780 1.636741 -2.981264 2 6 0 5.956919 1.619278 -2.652294 3 6 0 5.036184 4.389190 -2.749449 4 6 0 3.387949 2.909314 -2.806572 5 1 0 3.924718 1.153258 -3.963819 6 1 0 3.769159 0.939846 -2.133639 7 1 0 2.907148 3.476867 -3.611969 8 1 0 3.054570 3.168444 -1.788068 9 6 0 6.394119 2.550018 -3.575952 10 1 0 7.026242 2.204151 -4.413820 11 6 0 5.940231 3.861418 -3.621375 12 1 0 6.234073 4.460191 -4.504201 13 1 0 4.529036 5.313474 -3.071749 14 1 0 6.202147 0.567216 -2.866501 15 1 0 5.794603 1.851777 -1.593625 16 1 0 5.078127 4.243442 -1.663685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.106064 0.000000 3 C 2.995651 2.920549 0.000000 4 C 1.374378 2.878819 2.215846 0.000000 5 H 1.096115 2.463151 3.630607 2.170501 0.000000 6 H 1.102594 2.348813 3.725929 2.115884 1.849136 7 H 2.173485 3.697664 2.471652 1.096335 2.560938 8 H 2.108521 3.401534 2.518187 1.102560 3.090635 9 C 2.743123 1.382232 2.430977 3.123796 2.863446 10 H 3.506177 2.142078 3.391881 4.039514 3.305499 11 C 3.101090 2.442661 1.362387 2.843334 3.393183 12 H 3.980959 3.402523 2.125825 3.658905 4.069513 13 H 3.735236 3.982697 1.102441 2.674394 4.297486 14 H 2.562105 1.101297 3.997581 3.661792 2.595040 15 H 2.376936 1.095985 2.889566 2.895100 3.098745 16 H 3.158186 2.938684 1.096305 2.437783 4.021220 6 7 8 9 10 6 H 0.000000 7 H 3.060228 0.000000 8 H 2.365736 1.855659 0.000000 9 C 3.400491 3.608229 3.838173 0.000000 10 H 4.172083 4.385169 4.857840 1.105091 0.000000 11 C 3.932238 3.057378 3.488304 1.388470 2.133993 12 H 4.907972 3.582099 4.376668 2.129793 2.392784 13 H 4.537189 2.509080 2.902247 3.371860 4.207740 14 H 2.568144 4.458565 4.223345 2.114635 2.398517 15 H 2.285969 3.879693 3.046178 2.185539 3.097515 16 H 3.584411 3.016056 2.294749 2.873376 3.939176 11 12 13 14 15 11 C 0.000000 12 H 1.106460 0.000000 13 H 2.098100 2.384777 0.000000 14 H 3.389721 4.223545 5.036704 0.000000 15 H 2.858607 3.932989 3.971127 1.853754 0.000000 16 H 2.172951 3.074365 1.851786 4.028005 2.497660 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 -1.569354 0.425194 0.311592 2 6 0 0.074056 1.463924 -0.498193 3 6 0 0.705721 -1.386060 -0.407659 4 6 0 -1.387652 -0.928253 0.156410 5 1 0 -1.528915 0.917138 1.290277 6 1 0 -2.212335 0.930637 -0.427878 7 1 0 -1.309311 -1.618336 1.004701 8 1 0 -1.785992 -1.370850 -0.771530 9 6 0 1.126224 0.925046 0.218130 10 1 0 1.686133 1.582843 0.907355 11 6 0 1.410173 -0.433281 0.264693 12 1 0 2.168177 -0.758972 1.001991 13 1 0 0.820937 -2.422289 -0.049427 14 1 0 -0.191431 2.506925 -0.264698 15 1 0 -0.204850 1.127859 -1.503406 16 1 0 0.402580 -1.294372 -1.457223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3599797 3.7106511 2.3297139 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 141.2083342358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996141 0.003841 -0.003006 -0.087627 Ang= 10.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118519310451 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002802411 -0.004344041 0.002261813 2 6 0.007013698 -0.000196996 -0.005954424 3 6 -0.011972487 0.011317820 0.008629085 4 6 -0.002584735 0.002549309 0.003093168 5 1 0.002102954 0.002073289 -0.002304669 6 1 0.003108042 -0.002798607 0.000103730 7 1 0.005923757 0.001885194 -0.002034763 8 1 0.001330122 0.005458492 -0.001062596 9 6 0.004041396 -0.009178999 0.003131729 10 1 -0.002204287 -0.000809016 -0.000889326 11 6 0.009038396 -0.000106923 -0.010691238 12 1 -0.002742347 -0.001224708 -0.001944140 13 1 -0.002499357 0.000619215 0.004179083 14 1 -0.001416986 -0.001868655 0.003320680 15 1 -0.003093067 0.003643919 0.000322573 16 1 -0.003242688 -0.007019295 -0.000160705 ------------------------------------------------------------------- Cartesian Forces: Max 0.011972487 RMS 0.004657140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017714954 RMS 0.002936817 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08880 -0.00100 0.00545 0.00845 0.01079 Eigenvalues --- 0.01573 0.01613 0.01791 0.02387 0.02780 Eigenvalues --- 0.02865 0.03248 0.03542 0.03832 0.04133 Eigenvalues --- 0.04172 0.04728 0.04954 0.05477 0.05566 Eigenvalues --- 0.06276 0.07126 0.07170 0.09794 0.10314 Eigenvalues --- 0.11163 0.11959 0.12701 0.24883 0.27279 Eigenvalues --- 0.29350 0.38585 0.38685 0.38725 0.38730 Eigenvalues --- 0.40476 0.41138 0.42102 0.42783 0.42856 Eigenvalues --- 0.42897 0.72733 Eigenvectors required to have negative eigenvalues: R1 R8 D39 D23 D17 1 0.63772 0.54783 -0.17731 0.17241 -0.17110 D38 D24 D15 D16 D11 1 -0.16359 0.15324 0.12966 -0.10872 -0.10379 RFO step: Lambda0=6.747903331D-08 Lambda=-1.07627219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.10072442 RMS(Int)= 0.01048638 Iteration 2 RMS(Cart)= 0.01095652 RMS(Int)= 0.00148545 Iteration 3 RMS(Cart)= 0.00009580 RMS(Int)= 0.00148267 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00148267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97988 0.00033 0.00000 0.03130 0.02987 4.00976 R2 2.59720 0.00609 0.00000 0.05647 0.05710 2.65430 R3 2.07136 0.00124 0.00000 0.00412 0.00412 2.07548 R4 2.08360 0.00155 0.00000 0.00030 0.00030 2.08390 R5 2.61204 -0.00252 0.00000 -0.00852 -0.00837 2.60367 R6 2.08115 0.00082 0.00000 -0.00187 -0.00187 2.07928 R7 2.07111 0.00154 0.00000 0.00943 0.00943 2.08054 R8 4.18734 -0.00871 0.00000 -0.19505 -0.19359 3.99375 R9 2.57454 0.01771 0.00000 0.08960 0.08909 2.66363 R10 2.08331 0.00045 0.00000 -0.00691 -0.00691 2.07640 R11 2.07172 0.00065 0.00000 0.00410 0.00410 2.07582 R12 2.07177 -0.00013 0.00000 0.00194 0.00194 2.07371 R13 2.08354 -0.00010 0.00000 -0.00295 -0.00295 2.08059 R14 2.08832 -0.00033 0.00000 -0.00425 -0.00425 2.08407 R15 2.62383 0.00903 0.00000 0.00670 0.00638 2.63020 R16 2.09091 0.00016 0.00000 -0.00796 -0.00796 2.08295 A1 1.91678 0.00071 0.00000 -0.06174 -0.06729 1.84949 A2 1.66410 -0.00187 0.00000 0.01533 0.01446 1.67856 A3 1.54188 -0.00099 0.00000 0.03720 0.04050 1.58238 A4 2.13875 0.00024 0.00000 -0.03270 -0.03268 2.10607 A5 2.04070 0.00083 0.00000 0.01914 0.02022 2.06093 A6 1.99829 -0.00007 0.00000 0.02439 0.02359 2.02188 A7 1.77465 -0.00068 0.00000 -0.07551 -0.08048 1.69417 A8 1.76957 -0.00048 0.00000 0.00946 0.01434 1.78391 A9 1.57364 -0.00143 0.00000 0.01539 0.01367 1.58732 A10 2.02957 0.00142 0.00000 0.05233 0.05273 2.08230 A11 2.15254 -0.00022 0.00000 -0.03385 -0.03442 2.11813 A12 2.00812 -0.00007 0.00000 0.00415 0.00363 2.01174 A13 1.79095 -0.00292 0.00000 -0.02369 -0.02640 1.76455 A14 1.78259 -0.00047 0.00000 -0.00521 -0.00399 1.77860 A15 1.53599 -0.00236 0.00000 -0.00494 -0.00523 1.53076 A16 2.02967 0.00267 0.00000 0.03375 0.03479 2.06447 A17 2.16151 0.00033 0.00000 -0.04807 -0.04908 2.11244 A18 2.00270 -0.00049 0.00000 0.02828 0.02821 2.03091 A19 1.93596 0.00302 0.00000 0.01955 0.01682 1.95278 A20 2.14354 0.00033 0.00000 -0.02771 -0.02828 2.11526 A21 2.02927 0.00213 0.00000 0.02692 0.02741 2.05668 A22 1.57021 -0.00307 0.00000 -0.05896 -0.05756 1.51265 A23 1.61495 -0.00441 0.00000 0.00986 0.00921 1.62415 A24 2.00904 -0.00062 0.00000 0.01611 0.01587 2.02491 A25 2.06784 -0.00042 0.00000 0.01897 0.02068 2.08852 A26 2.15849 -0.00013 0.00000 -0.03775 -0.04102 2.11747 A27 2.04630 0.00043 0.00000 0.02183 0.02308 2.06938 A28 2.16744 -0.00066 0.00000 -0.03948 -0.04332 2.12412 A29 2.06830 0.00005 0.00000 0.00716 0.00891 2.07721 A30 2.03802 0.00047 0.00000 0.03336 0.03529 2.07332 D1 -1.00395 -0.00082 0.00000 -0.16567 -0.16571 -1.16965 D2 -3.10174 -0.00194 0.00000 -0.19890 -0.19907 2.98238 D3 1.16328 -0.00151 0.00000 -0.20756 -0.20764 0.95564 D4 1.22041 -0.00126 0.00000 -0.21900 -0.21933 1.00109 D5 -0.87738 -0.00238 0.00000 -0.25224 -0.25269 -1.13007 D6 -2.89555 -0.00194 0.00000 -0.26089 -0.26126 3.12638 D7 -3.06528 -0.00144 0.00000 -0.19101 -0.19068 3.02722 D8 1.12011 -0.00256 0.00000 -0.22424 -0.22404 0.89607 D9 -0.89805 -0.00213 0.00000 -0.23289 -0.23262 -1.13067 D10 0.23642 -0.00153 0.00000 0.08368 0.08254 0.31896 D11 2.05554 -0.00307 0.00000 0.00564 0.00508 2.06062 D12 -1.57816 0.00097 0.00000 0.04585 0.04550 -1.53266 D13 -1.68927 0.00025 0.00000 0.13372 0.13301 -1.55627 D14 0.12985 -0.00129 0.00000 0.05568 0.05554 0.18539 D15 2.77933 0.00275 0.00000 0.09589 0.09597 2.87530 D16 1.95636 -0.00195 0.00000 0.10190 0.10049 2.05685 D17 -2.50770 -0.00349 0.00000 0.02385 0.02303 -2.48467 D18 0.14178 0.00055 0.00000 0.06406 0.06346 0.20524 D19 -1.99284 0.00025 0.00000 0.07533 0.07411 -1.91873 D20 0.98870 -0.00060 0.00000 0.10064 0.09831 1.08701 D21 -0.08891 -0.00016 0.00000 0.06203 0.06039 -0.02851 D22 2.89263 -0.00102 0.00000 0.08734 0.08460 2.97723 D23 2.57966 0.00255 0.00000 0.11888 0.11879 2.69845 D24 -0.72199 0.00170 0.00000 0.14419 0.14299 -0.57900 D25 0.59664 0.00033 0.00000 0.00700 0.00594 0.60257 D26 -1.59286 0.00058 0.00000 0.05994 0.05923 -1.53362 D27 2.68086 0.00144 0.00000 0.04648 0.04573 2.72659 D28 2.70539 0.00195 0.00000 0.03281 0.03235 2.73774 D29 0.51590 0.00219 0.00000 0.08576 0.08564 0.60154 D30 -1.49357 0.00305 0.00000 0.07229 0.07214 -1.42143 D31 -1.57252 0.00089 0.00000 0.06038 0.05986 -1.51266 D32 2.52118 0.00114 0.00000 0.11332 0.11315 2.63433 D33 0.51171 0.00200 0.00000 0.09986 0.09965 0.61136 D34 -0.88779 0.00012 0.00000 -0.08351 -0.08310 -0.97089 D35 2.10167 -0.00096 0.00000 -0.07213 -0.07278 2.02889 D36 -2.81704 0.00133 0.00000 -0.07712 -0.07618 -2.89322 D37 0.17243 0.00026 0.00000 -0.06574 -0.06587 0.10656 D38 0.79034 -0.00474 0.00000 -0.12048 -0.11992 0.67042 D39 -2.50338 -0.00582 0.00000 -0.10910 -0.10961 -2.61299 D40 0.02398 -0.00059 0.00000 -0.00958 -0.01063 0.01335 D41 -2.96789 0.00050 0.00000 -0.01882 -0.01884 -2.98673 D42 3.00735 -0.00150 0.00000 0.01529 0.01319 3.02054 D43 0.01547 -0.00041 0.00000 0.00604 0.00499 0.02046 Item Value Threshold Converged? Maximum Force 0.017715 0.000450 NO RMS Force 0.002937 0.000300 NO Maximum Displacement 0.425033 0.001800 NO RMS Displacement 0.107541 0.001200 NO Predicted change in Energy=-8.778931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.903298 1.640255 -3.043386 2 6 0 5.975600 1.667305 -2.588227 3 6 0 5.011973 4.345244 -2.717327 4 6 0 3.435066 2.940062 -2.790126 5 1 0 4.013335 1.275206 -4.073377 6 1 0 3.731612 0.867798 -2.275338 7 1 0 3.008140 3.556581 -3.591273 8 1 0 3.099292 3.175627 -1.768379 9 6 0 6.362164 2.509503 -3.607842 10 1 0 6.953075 2.111833 -4.449828 11 6 0 5.891078 3.816971 -3.684217 12 1 0 6.106037 4.406633 -4.590332 13 1 0 4.489534 5.284345 -2.946391 14 1 0 6.239536 0.600454 -2.641584 15 1 0 5.767146 2.049791 -1.577091 16 1 0 5.125121 4.097017 -1.653264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121871 0.000000 3 C 2.941503 2.848964 0.000000 4 C 1.404593 2.848682 2.113403 0.000000 5 H 1.098294 2.491966 3.501611 2.180109 0.000000 6 H 1.102752 2.402622 3.731931 2.155743 1.865018 7 H 2.184902 3.658044 2.324030 1.097360 2.539195 8 H 2.151613 3.349677 2.434513 1.101000 3.124114 9 C 2.668375 1.377804 2.446626 3.069519 2.693920 10 H 3.391401 2.149097 3.428930 3.977054 3.079566 11 C 3.016626 2.414416 1.409530 2.756877 3.184012 12 H 3.859787 3.395491 2.169999 3.539162 3.801642 13 H 3.692218 3.926786 1.098783 2.575264 4.191665 14 H 2.588559 1.100310 3.941586 3.655254 2.731537 15 H 2.406588 1.100975 2.671989 2.775362 3.147582 16 H 3.075869 2.738790 1.098475 2.342496 3.880158 6 7 8 9 10 6 H 0.000000 7 H 3.079717 0.000000 8 H 2.445999 1.864505 0.000000 9 C 3.374992 3.513705 3.804429 0.000000 10 H 4.080913 4.287998 4.813883 1.102840 0.000000 11 C 3.917379 2.896166 3.446133 1.391843 2.149766 12 H 4.849789 3.364175 4.303408 2.151741 2.450168 13 H 4.531075 2.365495 2.786965 3.412332 4.288845 14 H 2.548586 4.481352 4.153930 2.143167 2.462347 15 H 2.455209 3.733558 2.901989 2.165487 3.108519 16 H 3.571652 2.920541 2.228496 2.805504 3.886276 11 12 13 14 15 11 C 0.000000 12 H 1.102249 0.000000 13 H 2.159143 2.466983 0.000000 14 H 3.399190 4.278136 5.009416 0.000000 15 H 2.752865 3.840466 3.737594 1.859268 0.000000 16 H 2.188581 3.111981 1.867055 3.800612 2.146889 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 -1.431795 0.678103 0.377755 2 6 0 0.324882 1.389684 -0.576224 3 6 0 0.421071 -1.454475 -0.441658 4 6 0 -1.468138 -0.705446 0.138270 5 1 0 -1.190305 1.067734 1.375814 6 1 0 -2.055484 1.331066 -0.255264 7 1 0 -1.429055 -1.426531 0.964531 8 1 0 -1.955742 -1.054802 -0.784982 9 6 0 1.232060 0.750720 0.240536 10 1 0 1.846137 1.341047 0.941022 11 6 0 1.281964 -0.637999 0.319266 12 1 0 1.917211 -1.103528 1.090432 13 1 0 0.336673 -2.516167 -0.171454 14 1 0 0.205918 2.480816 -0.499033 15 1 0 0.005747 0.948749 -1.533237 16 1 0 0.158632 -1.191911 -1.475502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3436565 3.8487143 2.4474138 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 141.9570244322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996607 0.001342 -0.003573 0.082213 Ang= 9.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114929488152 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002684513 0.015535518 0.009775760 2 6 -0.013205244 -0.009778941 0.003714967 3 6 0.008946307 -0.017471123 -0.017506882 4 6 0.010756968 -0.008779811 -0.003895148 5 1 -0.000315347 0.000964713 0.000843061 6 1 0.002680117 0.000392727 -0.001614780 7 1 -0.001305837 -0.001942195 -0.001484516 8 1 -0.002136724 0.000291820 -0.001441528 9 6 0.004500987 0.012519265 -0.006192927 10 1 -0.001134044 -0.000039195 -0.000322809 11 6 -0.011142804 0.008174902 0.014650852 12 1 -0.001616954 -0.000835691 0.000400512 13 1 0.000815448 0.000211613 0.002179784 14 1 -0.000740053 0.000427496 0.001135086 15 1 -0.000354628 -0.000675991 -0.000399200 16 1 0.001567295 0.001004892 0.000157768 ------------------------------------------------------------------- Cartesian Forces: Max 0.017506882 RMS 0.006756670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022580699 RMS 0.003620543 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08878 0.00004 0.00573 0.00810 0.01099 Eigenvalues --- 0.01569 0.01615 0.01798 0.02378 0.02719 Eigenvalues --- 0.02839 0.03234 0.03534 0.03851 0.04116 Eigenvalues --- 0.04435 0.04703 0.04930 0.05441 0.05547 Eigenvalues --- 0.06200 0.07098 0.07137 0.09640 0.10214 Eigenvalues --- 0.11176 0.11960 0.12700 0.24891 0.27396 Eigenvalues --- 0.30718 0.38585 0.38687 0.38725 0.38729 Eigenvalues --- 0.40474 0.41154 0.42107 0.42783 0.42883 Eigenvalues --- 0.42984 0.72601 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D39 D23 1 0.63162 0.56198 -0.17541 -0.16977 0.16109 D38 D24 D16 D15 D11 1 -0.15469 0.13984 -0.12212 0.12066 -0.10846 RFO step: Lambda0=5.307718118D-04 Lambda=-6.75171229D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05275159 RMS(Int)= 0.00158655 Iteration 2 RMS(Cart)= 0.00163783 RMS(Int)= 0.00048226 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00048225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00976 -0.01059 0.00000 -0.04524 -0.04485 3.96490 R2 2.65430 -0.01652 0.00000 -0.07976 -0.07946 2.57484 R3 2.07548 -0.00114 0.00000 0.00430 0.00430 2.07978 R4 2.08390 -0.00182 0.00000 -0.00457 -0.00457 2.07933 R5 2.60367 0.00985 0.00000 0.05911 0.05882 2.66249 R6 2.07928 -0.00065 0.00000 -0.00631 -0.00631 2.07297 R7 2.08054 -0.00053 0.00000 -0.00016 -0.00016 2.08038 R8 3.99375 -0.00401 0.00000 0.03360 0.03350 4.02725 R9 2.66363 -0.02258 0.00000 -0.09681 -0.09688 2.56675 R10 2.07640 -0.00066 0.00000 0.00328 0.00328 2.07968 R11 2.07582 0.00009 0.00000 0.00665 0.00665 2.08246 R12 2.07371 0.00050 0.00000 0.00654 0.00654 2.08025 R13 2.08059 -0.00062 0.00000 0.00046 0.00046 2.08105 R14 2.08407 -0.00035 0.00000 -0.00704 -0.00704 2.07702 R15 2.63020 -0.00486 0.00000 0.00764 0.00727 2.63747 R16 2.08295 -0.00109 0.00000 -0.00044 -0.00044 2.08251 A1 1.84949 0.00261 0.00000 0.03698 0.03689 1.88638 A2 1.67856 0.00032 0.00000 -0.04345 -0.04291 1.63565 A3 1.58238 -0.00339 0.00000 -0.03447 -0.03638 1.54600 A4 2.10607 -0.00191 0.00000 -0.02839 -0.02820 2.07786 A5 2.06093 0.00212 0.00000 0.06342 0.06361 2.12454 A6 2.02188 -0.00006 0.00000 -0.01733 -0.01862 2.00326 A7 1.69417 -0.00127 0.00000 -0.01565 -0.01485 1.67932 A8 1.78391 0.00078 0.00000 0.02998 0.02957 1.81348 A9 1.58732 -0.00045 0.00000 -0.02039 -0.02151 1.56581 A10 2.08230 0.00152 0.00000 0.02274 0.02278 2.10508 A11 2.11813 -0.00056 0.00000 -0.03224 -0.03282 2.08530 A12 2.01174 -0.00061 0.00000 0.01096 0.01129 2.02304 A13 1.76455 0.00332 0.00000 0.00183 0.00040 1.76495 A14 1.77860 -0.00058 0.00000 -0.00130 -0.00088 1.77772 A15 1.53076 -0.00025 0.00000 -0.01462 -0.01409 1.51667 A16 2.06447 -0.00165 0.00000 0.03009 0.03003 2.09450 A17 2.11244 0.00108 0.00000 0.01613 0.01637 2.12881 A18 2.03091 -0.00043 0.00000 -0.04225 -0.04242 1.98849 A19 1.95278 -0.00148 0.00000 -0.04817 -0.04814 1.90464 A20 2.11526 0.00003 0.00000 -0.01399 -0.01368 2.10158 A21 2.05668 -0.00067 0.00000 0.02670 0.02678 2.08346 A22 1.51265 0.00118 0.00000 0.02365 0.02273 1.53538 A23 1.62415 0.00184 0.00000 0.01934 0.02033 1.64448 A24 2.02491 0.00005 0.00000 -0.01082 -0.01115 2.01375 A25 2.08852 0.00110 0.00000 0.00838 0.00837 2.09689 A26 2.11747 -0.00207 0.00000 -0.03185 -0.03297 2.08450 A27 2.06938 0.00078 0.00000 0.01732 0.01717 2.08655 A28 2.12412 0.00048 0.00000 -0.01488 -0.01534 2.10878 A29 2.07721 -0.00070 0.00000 0.01902 0.01917 2.09638 A30 2.07332 0.00008 0.00000 -0.00518 -0.00495 2.06837 D1 -1.16965 0.00203 0.00000 -0.02179 -0.02164 -1.19129 D2 2.98238 0.00063 0.00000 -0.04916 -0.04925 2.93312 D3 0.95564 0.00127 0.00000 -0.05911 -0.05889 0.89674 D4 1.00109 0.00094 0.00000 -0.05893 -0.05929 0.94179 D5 -1.13007 -0.00046 0.00000 -0.08631 -0.08691 -1.21698 D6 3.12638 0.00018 0.00000 -0.09626 -0.09655 3.02983 D7 3.02722 0.00047 0.00000 -0.08362 -0.08283 2.94439 D8 0.89607 -0.00093 0.00000 -0.11099 -0.11045 0.78562 D9 -1.13067 -0.00029 0.00000 -0.12094 -0.12009 -1.25076 D10 0.31896 0.00166 0.00000 -0.00071 -0.00029 0.31866 D11 2.06062 0.00217 0.00000 -0.01063 -0.01035 2.05027 D12 -1.53266 0.00070 0.00000 -0.00837 -0.00809 -1.54075 D13 -1.55627 0.00033 0.00000 0.04154 0.04178 -1.51449 D14 0.18539 0.00083 0.00000 0.03162 0.03173 0.21712 D15 2.87530 -0.00063 0.00000 0.03388 0.03398 2.90928 D16 2.05685 -0.00005 0.00000 0.00399 0.00465 2.06150 D17 -2.48467 0.00046 0.00000 -0.00593 -0.00540 -2.49007 D18 0.20524 -0.00101 0.00000 -0.00367 -0.00315 0.20209 D19 -1.91873 -0.00032 0.00000 0.03737 0.03723 -1.88150 D20 1.08701 -0.00194 0.00000 -0.01447 -0.01437 1.07264 D21 -0.02851 0.00028 0.00000 0.07033 0.07041 0.04190 D22 2.97723 -0.00134 0.00000 0.01849 0.01882 2.99604 D23 2.69845 0.00111 0.00000 0.07719 0.07658 2.77503 D24 -0.57900 -0.00052 0.00000 0.02536 0.02498 -0.55402 D25 0.60257 0.00244 0.00000 0.06215 0.06254 0.66512 D26 -1.53362 0.00217 0.00000 0.07603 0.07659 -1.45703 D27 2.72659 0.00215 0.00000 0.08688 0.08712 2.81371 D28 2.73774 0.00168 0.00000 0.09502 0.09504 2.83278 D29 0.60154 0.00141 0.00000 0.10890 0.10909 0.71063 D30 -1.42143 0.00139 0.00000 0.11976 0.11961 -1.30182 D31 -1.51266 0.00115 0.00000 0.04854 0.04864 -1.46402 D32 2.63433 0.00088 0.00000 0.06242 0.06269 2.69702 D33 0.61136 0.00086 0.00000 0.07328 0.07321 0.68457 D34 -0.97089 0.00038 0.00000 -0.06908 -0.06881 -1.03970 D35 2.02889 -0.00073 0.00000 -0.07800 -0.07807 1.95081 D36 -2.89322 -0.00040 0.00000 -0.08093 -0.08055 -2.97377 D37 0.10656 -0.00151 0.00000 -0.08984 -0.08981 0.01674 D38 0.67042 0.00240 0.00000 -0.08151 -0.08156 0.58886 D39 -2.61299 0.00129 0.00000 -0.09042 -0.09082 -2.70381 D40 0.01335 0.00046 0.00000 0.04878 0.04837 0.06172 D41 -2.98673 0.00163 0.00000 0.05576 0.05556 -2.93117 D42 3.02054 -0.00112 0.00000 -0.00312 -0.00356 3.01698 D43 0.02046 0.00005 0.00000 0.00386 0.00364 0.02410 Item Value Threshold Converged? Maximum Force 0.022581 0.000450 NO RMS Force 0.003621 0.000300 NO Maximum Displacement 0.164956 0.001800 NO RMS Displacement 0.052984 0.001200 NO Predicted change in Energy=-3.883616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.915086 1.678137 -3.032531 2 6 0 5.960026 1.676003 -2.563069 3 6 0 5.054466 4.305787 -2.718665 4 6 0 3.429188 2.929735 -2.800296 5 1 0 4.079964 1.352999 -4.070972 6 1 0 3.776285 0.860203 -2.309722 7 1 0 3.014702 3.528625 -3.625731 8 1 0 3.055190 3.186386 -1.796805 9 6 0 6.360750 2.513617 -3.622741 10 1 0 6.914021 2.097381 -4.476374 11 6 0 5.862336 3.815319 -3.694203 12 1 0 6.018746 4.388208 -4.622519 13 1 0 4.542253 5.269383 -2.861027 14 1 0 6.228569 0.612416 -2.559508 15 1 0 5.729442 2.117237 -1.581184 16 1 0 5.170981 4.013187 -1.662636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098137 0.000000 3 C 2.881188 2.785680 0.000000 4 C 1.362545 2.834301 2.131130 0.000000 5 H 1.100572 2.431612 3.390774 2.127022 0.000000 6 H 1.100335 2.344875 3.697707 2.155019 1.853934 7 H 2.141701 3.638185 2.363765 1.100822 2.463001 8 H 2.131022 3.362512 2.469816 1.101244 3.095691 9 C 2.650971 1.408930 2.394912 3.073049 2.598063 10 H 3.354706 2.179083 3.380021 3.955516 2.958096 11 C 2.965997 2.421917 1.358266 2.739259 3.062977 12 H 3.781260 3.406001 2.135717 3.486180 3.643566 13 H 3.649630 3.874435 1.100521 2.591631 4.125014 14 H 2.590698 1.096970 3.878768 3.642044 2.729375 15 H 2.364551 1.100888 2.557187 2.727189 3.082836 16 H 2.984349 2.625986 1.101992 2.345630 3.750600 6 7 8 9 10 6 H 0.000000 7 H 3.071216 0.000000 8 H 2.488813 1.861112 0.000000 9 C 3.337254 3.496611 3.835804 0.000000 10 H 4.008788 4.239898 4.822509 1.099113 0.000000 11 C 3.873127 2.862848 3.446120 1.395690 2.160820 12 H 4.777498 3.279748 4.267517 2.151886 2.463892 13 H 4.509048 2.438938 2.771786 3.388420 4.277409 14 H 2.477396 4.468786 4.156605 2.182316 2.519790 15 H 2.434281 3.679945 2.888112 2.173389 3.128217 16 H 3.507878 2.956024 2.275560 2.739758 3.824346 11 12 13 14 15 11 C 0.000000 12 H 1.102015 0.000000 13 H 2.133332 2.461576 0.000000 14 H 3.417638 4.307743 4.962048 0.000000 15 H 2.714036 3.806668 3.603254 1.862990 0.000000 16 H 2.155084 3.101653 1.846474 3.672617 1.978166 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 -1.391447 0.680116 0.375677 2 6 0 0.341957 1.374274 -0.581211 3 6 0 0.405493 -1.408350 -0.467271 4 6 0 -1.492444 -0.659500 0.148175 5 1 0 -1.070381 1.030957 1.368192 6 1 0 -1.972441 1.411279 -0.206200 7 1 0 -1.457519 -1.371389 0.987104 8 1 0 -2.016323 -1.016486 -0.752297 9 6 0 1.256791 0.709109 0.258860 10 1 0 1.852533 1.278195 0.986377 11 6 0 1.241157 -0.685052 0.322280 12 1 0 1.813952 -1.181653 1.122112 13 1 0 0.287459 -2.489465 -0.298734 14 1 0 0.243219 2.466223 -0.545954 15 1 0 0.013502 0.891427 -1.514447 16 1 0 0.136959 -1.082666 -1.485214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4489400 3.8782849 2.5097301 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 142.7112207721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.005994 -0.001008 0.012427 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115787292663 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008511014 -0.023415253 -0.005085678 2 6 0.008974032 0.017739212 -0.022020863 3 6 -0.017744691 0.016043617 0.021127796 4 6 -0.011654575 0.019793923 0.003841458 5 1 -0.001552121 -0.002450325 -0.000911599 6 1 0.000648851 0.000554355 0.001575588 7 1 0.001263932 0.001156927 0.000352516 8 1 -0.000558132 0.001670648 -0.000695456 9 6 -0.005592132 -0.020647441 0.019984913 10 1 0.000181707 -0.000384593 0.000651322 11 6 0.016981059 -0.008037133 -0.018663593 12 1 0.000211827 -0.000097381 -0.000882632 13 1 -0.000773568 -0.000150515 0.000335179 14 1 -0.000445277 0.000635449 -0.001058516 15 1 0.001498712 -0.003299218 0.001154594 16 1 0.000049362 0.000887728 0.000294969 ------------------------------------------------------------------- Cartesian Forces: Max 0.023415253 RMS 0.009878799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029476235 RMS 0.005277766 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09033 -0.01290 0.00480 0.00585 0.01182 Eigenvalues --- 0.01573 0.01614 0.01793 0.02380 0.02628 Eigenvalues --- 0.02825 0.03227 0.03526 0.03859 0.04097 Eigenvalues --- 0.04417 0.04707 0.04984 0.05439 0.05589 Eigenvalues --- 0.06256 0.07071 0.07117 0.09506 0.10236 Eigenvalues --- 0.11173 0.11939 0.12807 0.25268 0.28159 Eigenvalues --- 0.36734 0.38594 0.38692 0.38727 0.38763 Eigenvalues --- 0.40480 0.41255 0.42112 0.42789 0.42879 Eigenvalues --- 0.44198 0.72943 Eigenvectors required to have negative eigenvalues: R1 R8 D39 D17 D23 1 0.61645 0.56261 -0.18404 -0.17534 0.16877 D38 D24 D16 D15 D11 1 -0.16517 0.13927 -0.12291 0.12074 -0.11372 RFO step: Lambda0=2.870864331D-05 Lambda=-1.60304691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.06311921 RMS(Int)= 0.00259000 Iteration 2 RMS(Cart)= 0.00292973 RMS(Int)= 0.00059812 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00059810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96490 0.00248 0.00000 -0.16561 -0.16605 3.79885 R2 2.57484 0.02688 0.00000 0.12141 0.12129 2.69612 R3 2.07978 0.00135 0.00000 0.00479 0.00479 2.08457 R4 2.07933 0.00054 0.00000 -0.00713 -0.00713 2.07220 R5 2.66249 -0.02408 0.00000 -0.09259 -0.09221 2.57028 R6 2.07297 -0.00073 0.00000 0.00152 0.00152 2.07450 R7 2.08038 -0.00061 0.00000 0.00700 0.00700 2.08738 R8 4.02725 0.00089 0.00000 0.00550 0.00574 4.03299 R9 2.56675 0.02948 0.00000 0.09854 0.09833 2.66508 R10 2.07968 0.00018 0.00000 -0.00509 -0.00509 2.07460 R11 2.08246 0.00005 0.00000 -0.00019 -0.00019 2.08228 R12 2.08025 -0.00011 0.00000 -0.00123 -0.00123 2.07902 R13 2.08105 -0.00005 0.00000 -0.00772 -0.00772 2.07333 R14 2.07702 -0.00027 0.00000 0.00203 0.00203 2.07905 R15 2.63747 0.00768 0.00000 0.00903 0.00926 2.64673 R16 2.08251 0.00072 0.00000 -0.00530 -0.00530 2.07721 A1 1.88638 0.00080 0.00000 0.04191 0.04074 1.92711 A2 1.63565 -0.00189 0.00000 -0.02980 -0.02916 1.60649 A3 1.54600 0.00149 0.00000 0.01374 0.01241 1.55841 A4 2.07786 0.00041 0.00000 -0.05336 -0.05289 2.02497 A5 2.12454 -0.00044 0.00000 0.03711 0.03624 2.16078 A6 2.00326 -0.00019 0.00000 0.00583 0.00596 2.00922 A7 1.67932 0.00274 0.00000 0.01454 0.01397 1.69329 A8 1.81348 -0.00154 0.00000 -0.00109 -0.00132 1.81216 A9 1.56581 0.00016 0.00000 0.00776 0.00775 1.57356 A10 2.10508 -0.00124 0.00000 0.03254 0.03269 2.13777 A11 2.08530 0.00151 0.00000 -0.00325 -0.00356 2.08174 A12 2.02304 -0.00076 0.00000 -0.03898 -0.03899 1.98405 A13 1.76495 -0.00499 0.00000 -0.05360 -0.05417 1.71078 A14 1.77772 0.00128 0.00000 0.05364 0.05364 1.83136 A15 1.51667 0.00226 0.00000 0.02074 0.02059 1.53725 A16 2.09450 0.00323 0.00000 0.02615 0.02751 2.12201 A17 2.12881 -0.00195 0.00000 -0.02121 -0.02175 2.10706 A18 1.98849 -0.00073 0.00000 -0.01320 -0.01413 1.97437 A19 1.90464 -0.00109 0.00000 -0.05117 -0.05164 1.85300 A20 2.10158 -0.00193 0.00000 -0.04635 -0.04646 2.05512 A21 2.08346 0.00340 0.00000 0.02050 0.02159 2.10505 A22 1.53538 0.00224 0.00000 0.04842 0.04767 1.58305 A23 1.64448 -0.00268 0.00000 0.03059 0.03076 1.67524 A24 2.01375 -0.00093 0.00000 0.01608 0.01485 2.02860 A25 2.09689 -0.00296 0.00000 0.00410 0.00412 2.10102 A26 2.08450 0.00482 0.00000 0.00355 0.00222 2.08672 A27 2.08655 -0.00179 0.00000 -0.01685 -0.01688 2.06967 A28 2.10878 0.00063 0.00000 -0.01713 -0.01884 2.08995 A29 2.09638 0.00018 0.00000 0.00502 0.00557 2.10195 A30 2.06837 -0.00087 0.00000 0.00817 0.00891 2.07727 D1 -1.19129 -0.00014 0.00000 0.00113 0.00187 -1.18942 D2 2.93312 0.00063 0.00000 -0.03881 -0.03824 2.89488 D3 0.89674 0.00155 0.00000 -0.00038 0.00021 0.89695 D4 0.94179 -0.00028 0.00000 -0.05788 -0.05780 0.88399 D5 -1.21698 0.00050 0.00000 -0.09781 -0.09791 -1.31489 D6 3.02983 0.00142 0.00000 -0.05939 -0.05946 2.97036 D7 2.94439 -0.00038 0.00000 -0.05128 -0.05133 2.89306 D8 0.78562 0.00039 0.00000 -0.09122 -0.09144 0.69418 D9 -1.25076 0.00132 0.00000 -0.05279 -0.05299 -1.30375 D10 0.31866 -0.00453 0.00000 -0.05561 -0.05699 0.26168 D11 2.05027 -0.00331 0.00000 -0.04946 -0.05005 2.00022 D12 -1.54075 -0.00218 0.00000 -0.06980 -0.07062 -1.61137 D13 -1.51449 -0.00291 0.00000 -0.02035 -0.02064 -1.53513 D14 0.21712 -0.00170 0.00000 -0.01419 -0.01371 0.20342 D15 2.90928 -0.00056 0.00000 -0.03453 -0.03428 2.87500 D16 2.06150 -0.00230 0.00000 0.00659 0.00644 2.06795 D17 -2.49007 -0.00109 0.00000 0.01275 0.01338 -2.47669 D18 0.20209 0.00005 0.00000 -0.00760 -0.00719 0.19490 D19 -1.88150 0.00036 0.00000 0.06050 0.06011 -1.82139 D20 1.07264 0.00058 0.00000 0.00264 0.00221 1.07485 D21 0.04190 -0.00009 0.00000 0.07980 0.07995 0.12185 D22 2.99604 0.00014 0.00000 0.02194 0.02205 3.01809 D23 2.77503 -0.00161 0.00000 0.04366 0.04370 2.81873 D24 -0.55402 -0.00138 0.00000 -0.01420 -0.01420 -0.56822 D25 0.66512 -0.00400 0.00000 0.06876 0.06775 0.73287 D26 -1.45703 -0.00260 0.00000 0.10859 0.10887 -1.34816 D27 2.81371 -0.00183 0.00000 0.08945 0.08854 2.90225 D28 2.83278 -0.00193 0.00000 0.09691 0.09569 2.92847 D29 0.71063 -0.00053 0.00000 0.13674 0.13681 0.84744 D30 -1.30182 0.00024 0.00000 0.11760 0.11648 -1.18534 D31 -1.46402 -0.00216 0.00000 0.08947 0.08912 -1.37490 D32 2.69702 -0.00077 0.00000 0.12929 0.13024 2.82725 D33 0.68457 0.00000 0.00000 0.11016 0.10990 0.79448 D34 -1.03970 0.00055 0.00000 -0.06595 -0.06681 -1.10651 D35 1.95081 0.00002 0.00000 -0.09579 -0.09657 1.85425 D36 -2.97377 0.00104 0.00000 -0.10616 -0.10637 -3.08014 D37 0.01674 0.00052 0.00000 -0.13600 -0.13613 -0.11938 D38 0.58886 -0.00038 0.00000 -0.08010 -0.08021 0.50865 D39 -2.70381 -0.00090 0.00000 -0.10993 -0.10997 -2.81378 D40 0.06172 -0.00048 0.00000 0.05441 0.05369 0.11541 D41 -2.93117 -0.00006 0.00000 0.08400 0.08326 -2.84791 D42 3.01698 -0.00039 0.00000 -0.00084 -0.00094 3.01604 D43 0.02410 0.00004 0.00000 0.02875 0.02863 0.05273 Item Value Threshold Converged? Maximum Force 0.029476 0.000450 NO RMS Force 0.005278 0.000300 NO Maximum Displacement 0.239557 0.001800 NO RMS Displacement 0.063622 0.001200 NO Predicted change in Energy=-8.214854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.982930 1.672973 -3.018391 2 6 0 5.945562 1.693290 -2.583840 3 6 0 5.056198 4.320706 -2.666731 4 6 0 3.414257 2.965203 -2.812720 5 1 0 4.177694 1.391247 -4.066980 6 1 0 3.852451 0.831938 -2.326955 7 1 0 3.031482 3.502460 -3.693185 8 1 0 2.961718 3.229460 -1.848802 9 6 0 6.336515 2.485795 -3.617794 10 1 0 6.843436 2.050372 -4.491780 11 6 0 5.841092 3.792404 -3.712575 12 1 0 5.926842 4.327112 -4.669130 13 1 0 4.605343 5.319404 -2.734259 14 1 0 6.211762 0.630043 -2.522542 15 1 0 5.726889 2.153057 -1.603575 16 1 0 5.197836 3.979163 -1.628725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.010266 0.000000 3 C 2.878552 2.775095 0.000000 4 C 1.426727 2.842121 2.134168 0.000000 5 H 1.103105 2.327292 3.363658 2.152520 0.000000 6 H 1.096562 2.277944 3.706206 2.231324 1.856420 7 H 2.169706 3.604941 2.413008 1.100172 2.431202 8 H 2.198515 3.435611 2.499334 1.097161 3.126970 9 C 2.561117 1.360136 2.431178 3.068805 2.461770 10 H 3.239722 2.138672 3.417520 3.926249 2.778683 11 C 2.902868 2.385632 1.410301 2.717265 2.942457 12 H 3.680786 3.359434 2.183498 3.407952 3.470073 13 H 3.710066 3.868787 1.097829 2.639527 4.170065 14 H 2.510231 1.097777 3.870027 3.655573 2.664986 15 H 2.296427 1.104592 2.505759 2.733109 3.008109 16 H 2.953927 2.587770 1.101894 2.368780 3.699066 6 7 8 9 10 6 H 0.000000 7 H 3.110026 0.000000 8 H 2.601951 1.865782 0.000000 9 C 3.251474 3.458689 3.882219 0.000000 10 H 3.888064 4.156598 4.841830 1.100188 0.000000 11 C 3.826094 2.824597 3.475823 1.400591 2.155581 12 H 4.690962 3.164748 4.236868 2.159533 2.460719 13 H 4.568380 2.588022 2.802392 3.436121 4.334110 14 H 2.375998 4.442450 4.215885 2.158461 2.508833 15 H 2.404611 3.667775 2.977407 2.130595 3.098217 16 H 3.493224 3.030236 2.368694 2.735531 3.824306 11 12 13 14 15 11 C 0.000000 12 H 1.099210 0.000000 13 H 2.194517 2.544549 0.000000 14 H 3.399133 4.284546 4.961402 0.000000 15 H 2.673646 3.763525 3.544300 1.843685 0.000000 16 H 2.188855 3.145883 1.835620 3.611587 1.901366 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 -1.121001 1.015802 0.341403 2 6 0 0.651436 1.222683 -0.584251 3 6 0 0.040046 -1.482676 -0.492648 4 6 0 -1.612952 -0.314030 0.183027 5 1 0 -0.680411 1.255010 1.324002 6 1 0 -1.499925 1.877486 -0.221060 7 1 0 -1.702738 -0.937793 1.084823 8 1 0 -2.280288 -0.567308 -0.650204 9 6 0 1.367066 0.416199 0.244861 10 1 0 2.048471 0.850240 0.991662 11 6 0 1.026123 -0.937734 0.355668 12 1 0 1.406372 -1.515152 1.210221 13 1 0 -0.291200 -2.524688 -0.394091 14 1 0 0.801490 2.309433 -0.623898 15 1 0 0.220922 0.800270 -1.509641 16 1 0 -0.127010 -1.068967 -1.500174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3857919 3.9902697 2.5536747 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 142.9594464066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992595 0.008167 -0.002456 0.121175 Ang= 13.95 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) = 0.119412150210 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001336360 0.022681270 0.001200697 2 6 -0.022710249 -0.021049139 0.034917421 3 6 -0.003962546 -0.017739796 -0.014201883 4 6 0.025118955 -0.016886146 -0.004267229 5 1 -0.007705392 -0.003738287 -0.001057964 6 1 -0.007356186 0.002411457 0.002803895 7 1 -0.000137534 0.000007386 0.001881431 8 1 0.000875363 -0.001333380 -0.000665736 9 6 0.005815578 0.036607159 -0.036349412 10 1 0.003013069 0.000509919 -0.000370396 11 6 -0.004698745 0.000500829 0.016044072 12 1 0.002069093 0.002218886 0.002148161 13 1 -0.001225392 -0.002162302 -0.004410785 14 1 0.001445469 -0.001279733 -0.002390531 15 1 0.005341605 -0.003674264 0.005021592 16 1 0.002780553 0.002926141 -0.000303333 ------------------------------------------------------------------- Cartesian Forces: Max 0.036607159 RMS 0.012439736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044362582 RMS 0.006813042 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09442 -0.01257 0.00577 0.00742 0.01175 Eigenvalues --- 0.01578 0.01627 0.01804 0.02365 0.02652 Eigenvalues --- 0.02821 0.03225 0.03544 0.03913 0.04156 Eigenvalues --- 0.04657 0.04747 0.04994 0.05445 0.06229 Eigenvalues --- 0.06500 0.07082 0.07122 0.09640 0.10448 Eigenvalues --- 0.11121 0.11928 0.12817 0.25348 0.29463 Eigenvalues --- 0.38569 0.38661 0.38703 0.38727 0.39841 Eigenvalues --- 0.40598 0.41502 0.42116 0.42839 0.42884 Eigenvalues --- 0.49492 0.73670 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D23 D24 1 0.65734 0.55029 -0.17644 0.14807 0.14542 D15 D39 D16 D38 A9 1 0.13431 -0.12648 -0.12507 -0.12300 -0.10061 RFO step: Lambda0=1.527857170D-03 Lambda=-1.50503624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.08492462 RMS(Int)= 0.00353214 Iteration 2 RMS(Cart)= 0.00410004 RMS(Int)= 0.00144184 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00144182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79885 0.00015 0.00000 0.15775 0.15801 3.95686 R2 2.69612 -0.02748 0.00000 -0.05556 -0.05411 2.64201 R3 2.08457 0.00060 0.00000 0.00692 0.00692 2.09149 R4 2.07220 0.00079 0.00000 0.00368 0.00368 2.07588 R5 2.57028 0.04436 0.00000 0.11947 0.11817 2.68845 R6 2.07450 0.00146 0.00000 0.00285 0.00285 2.07734 R7 2.08738 0.00187 0.00000 -0.00012 -0.00012 2.08726 R8 4.03299 -0.01157 0.00000 -0.04103 -0.04027 3.99272 R9 2.66508 -0.01954 0.00000 -0.04476 -0.04491 2.62018 R10 2.07460 -0.00119 0.00000 -0.00240 -0.00240 2.07220 R11 2.08228 -0.00084 0.00000 -0.00186 -0.00186 2.08041 R12 2.07902 -0.00145 0.00000 -0.00105 -0.00105 2.07798 R13 2.07333 -0.00127 0.00000 -0.00388 -0.00388 2.06945 R14 2.07905 0.00148 0.00000 -0.00237 -0.00237 2.07668 R15 2.64673 -0.01178 0.00000 0.00493 0.00341 2.65014 R16 2.07721 -0.00063 0.00000 0.00082 0.00082 2.07803 A1 1.92711 -0.00597 0.00000 -0.07246 -0.07385 1.85326 A2 1.60649 0.00866 0.00000 0.05059 0.04978 1.65627 A3 1.55841 0.00342 0.00000 0.09559 0.09558 1.65399 A4 2.02497 -0.00197 0.00000 -0.04052 -0.03919 1.98578 A5 2.16078 -0.00148 0.00000 -0.00457 -0.00381 2.15697 A6 2.00922 0.00124 0.00000 0.01667 0.01214 2.02136 A7 1.69329 -0.00178 0.00000 0.02155 0.02043 1.71372 A8 1.81216 0.00147 0.00000 0.01382 0.01592 1.82808 A9 1.57356 0.00356 0.00000 0.03446 0.03249 1.60606 A10 2.13777 0.00106 0.00000 -0.00967 -0.01099 2.12678 A11 2.08174 -0.00097 0.00000 0.02164 0.02148 2.10322 A12 1.98405 -0.00142 0.00000 -0.04044 -0.04099 1.94306 A13 1.71078 0.00567 0.00000 -0.00728 -0.00864 1.70214 A14 1.83136 -0.00114 0.00000 0.02184 0.02366 1.85502 A15 1.53725 -0.00193 0.00000 -0.02072 -0.02163 1.51562 A16 2.12201 -0.00429 0.00000 0.00984 0.00843 2.13044 A17 2.10706 0.00176 0.00000 -0.01037 -0.00893 2.09813 A18 1.97437 0.00150 0.00000 0.00203 0.00220 1.97657 A19 1.85300 0.00974 0.00000 0.07681 0.07625 1.92925 A20 2.05512 0.00160 0.00000 -0.00591 -0.00358 2.05154 A21 2.10505 -0.00340 0.00000 0.03610 0.03574 2.14079 A22 1.58305 -0.00596 0.00000 -0.03893 -0.03952 1.54353 A23 1.67524 -0.00163 0.00000 -0.07051 -0.07088 1.60436 A24 2.02860 0.00068 0.00000 -0.01904 -0.02143 2.00717 A25 2.10102 0.00372 0.00000 0.00203 0.00157 2.10259 A26 2.08672 -0.00589 0.00000 -0.02821 -0.02843 2.05829 A27 2.06967 0.00203 0.00000 0.01382 0.01252 2.08219 A28 2.08995 0.00054 0.00000 -0.01864 -0.01718 2.07277 A29 2.10195 -0.00138 0.00000 0.00931 0.00726 2.10921 A30 2.07727 0.00058 0.00000 -0.00237 -0.00461 2.07267 D1 -1.18942 0.00287 0.00000 0.09317 0.09111 -1.09830 D2 2.89488 0.00194 0.00000 0.09057 0.08910 2.98398 D3 0.89695 0.00227 0.00000 0.12153 0.12034 1.01730 D4 0.88399 0.00310 0.00000 0.05351 0.05104 0.93503 D5 -1.31489 0.00216 0.00000 0.05091 0.04902 -1.26587 D6 2.97036 0.00250 0.00000 0.08187 0.08027 3.05063 D7 2.89306 0.00449 0.00000 0.07356 0.07476 2.96782 D8 0.69418 0.00355 0.00000 0.07097 0.07274 0.76692 D9 -1.30375 0.00388 0.00000 0.10192 0.10399 -1.19976 D10 0.26168 0.00520 0.00000 -0.10704 -0.10488 0.15679 D11 2.00022 0.00437 0.00000 -0.11100 -0.10935 1.89088 D12 -1.61137 0.00199 0.00000 -0.09035 -0.08923 -1.70060 D13 -1.53513 -0.00087 0.00000 -0.10612 -0.10582 -1.64095 D14 0.20342 -0.00170 0.00000 -0.11008 -0.11028 0.09313 D15 2.87500 -0.00407 0.00000 -0.08943 -0.09017 2.78484 D16 2.06795 0.00426 0.00000 -0.03966 -0.03924 2.02871 D17 -2.47669 0.00344 0.00000 -0.04362 -0.04370 -2.52039 D18 0.19490 0.00106 0.00000 -0.02297 -0.02358 0.17131 D19 -1.82139 -0.00081 0.00000 0.05276 0.05104 -1.77035 D20 1.07485 -0.00121 0.00000 -0.00314 -0.00611 1.06874 D21 0.12185 0.00013 0.00000 0.08205 0.08149 0.20334 D22 3.01809 -0.00027 0.00000 0.02615 0.02434 3.04243 D23 2.81873 -0.00376 0.00000 -0.00299 -0.00315 2.81558 D24 -0.56822 -0.00416 0.00000 -0.05890 -0.06030 -0.62853 D25 0.73287 0.00306 0.00000 0.12445 0.12783 0.86070 D26 -1.34816 0.00167 0.00000 0.13035 0.13308 -1.21508 D27 2.90225 0.00182 0.00000 0.15898 0.15926 3.06151 D28 2.92847 0.00037 0.00000 0.14012 0.14212 3.07059 D29 0.84744 -0.00102 0.00000 0.14602 0.14737 0.99481 D30 -1.18534 -0.00086 0.00000 0.17465 0.17355 -1.01179 D31 -1.37490 0.00130 0.00000 0.13824 0.13996 -1.23495 D32 2.82725 -0.00009 0.00000 0.14414 0.14520 2.97246 D33 0.79448 0.00007 0.00000 0.17276 0.17139 0.96586 D34 -1.10651 0.00407 0.00000 -0.05018 -0.04751 -1.15402 D35 1.85425 0.00243 0.00000 -0.12521 -0.12422 1.73002 D36 -3.08014 0.00314 0.00000 -0.07617 -0.07429 3.12875 D37 -0.11938 0.00150 0.00000 -0.15120 -0.15101 -0.27039 D38 0.50865 0.00551 0.00000 -0.08064 -0.07931 0.42934 D39 -2.81378 0.00387 0.00000 -0.15567 -0.15602 -2.96980 D40 0.11541 -0.00091 0.00000 0.01546 0.01529 0.13070 D41 -2.84791 0.00091 0.00000 0.08818 0.08911 -2.75880 D42 3.01604 -0.00104 0.00000 -0.04097 -0.04263 2.97341 D43 0.05273 0.00078 0.00000 0.03176 0.03119 0.08392 Item Value Threshold Converged? Maximum Force 0.044363 0.000450 NO RMS Force 0.006813 0.000300 NO Maximum Displacement 0.279733 0.001800 NO RMS Displacement 0.084902 0.001200 NO Predicted change in Energy=-1.028718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.924863 1.634889 -2.984556 2 6 0 5.974610 1.709963 -2.563563 3 6 0 5.066081 4.294703 -2.646163 4 6 0 3.454522 2.946189 -2.866518 5 1 0 4.055602 1.300255 -4.031390 6 1 0 3.710284 0.844163 -2.252826 7 1 0 3.179510 3.472995 -3.791722 8 1 0 2.969091 3.320445 -1.959021 9 6 0 6.372821 2.546000 -3.643588 10 1 0 6.843276 2.114569 -4.538125 11 6 0 5.831484 3.838084 -3.708304 12 1 0 5.819601 4.358764 -4.676794 13 1 0 4.626921 5.299415 -2.634623 14 1 0 6.285689 0.657576 -2.499262 15 1 0 5.792894 2.137139 -1.561322 16 1 0 5.204757 3.869478 -1.640206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.093880 0.000000 3 C 2.914018 2.741008 0.000000 4 C 1.398092 2.823275 2.112858 0.000000 5 H 1.106768 2.450504 3.450600 2.104121 0.000000 6 H 1.098508 2.444042 3.728153 2.204665 1.868303 7 H 2.141425 3.525512 2.355135 1.099617 2.354947 8 H 2.192333 3.462986 2.412201 1.095108 3.091341 9 C 2.693872 1.422668 2.400081 3.046385 2.659281 10 H 3.340779 2.194808 3.389826 3.869046 2.948052 11 C 3.002179 2.420705 1.386537 2.674702 3.114276 12 H 3.724674 3.392037 2.166877 3.296372 3.589250 13 H 3.747545 3.834772 1.096559 2.639312 4.274418 14 H 2.600798 1.099283 3.838973 3.658980 2.780960 15 H 2.401539 1.104530 2.521948 2.797514 3.133655 16 H 2.904960 2.471592 1.100907 2.328009 3.693132 6 7 8 9 10 6 H 0.000000 7 H 3.092035 0.000000 8 H 2.601473 1.851038 0.000000 9 C 3.452473 3.328438 3.875941 0.000000 10 H 4.080706 3.978142 4.807830 1.098934 0.000000 11 C 3.947337 2.678285 3.394295 1.402396 2.163984 12 H 4.762064 2.921988 4.073058 2.158629 2.470536 13 H 4.564566 2.601862 2.668551 3.412840 4.321897 14 H 2.593888 4.386955 4.287488 2.209801 2.567235 15 H 2.547004 3.686322 3.087433 2.199845 3.156766 16 H 3.429473 2.981248 2.324066 2.670114 3.763294 11 12 13 14 15 11 C 0.000000 12 H 1.099646 0.000000 13 H 2.176982 2.545147 0.000000 14 H 3.432741 4.319453 4.931177 0.000000 15 H 2.739386 3.826552 3.537154 1.819804 0.000000 16 H 2.161203 3.136606 1.835069 3.496099 1.831155 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 -1.496256 0.550842 0.318793 2 6 0 0.200083 1.384649 -0.582059 3 6 0 0.559674 -1.332154 -0.529132 4 6 0 -1.362658 -0.835177 0.193241 5 1 0 -1.262437 0.931776 1.331291 6 1 0 -2.211484 1.147611 -0.263475 7 1 0 -1.135888 -1.408721 1.103615 8 1 0 -1.850231 -1.406049 -0.604029 9 6 0 1.182258 0.836552 0.289094 10 1 0 1.628744 1.451697 1.082758 11 6 0 1.292662 -0.559747 0.358901 12 1 0 1.755102 -1.009985 1.249214 13 1 0 0.614044 -2.427363 -0.530335 14 1 0 -0.004955 2.464000 -0.619290 15 1 0 -0.026207 0.899173 -1.548026 16 1 0 0.238731 -0.911931 -1.494743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4086760 3.8619568 2.5366428 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 142.5468655867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983943 -0.007863 0.007011 -0.178172 Ang= -20.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120387731864 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009959512 0.009624649 -0.005021958 2 6 0.003737486 0.013245277 -0.020223426 3 6 -0.005880307 -0.002261162 0.002056944 4 6 0.004836884 0.001000724 -0.000367152 5 1 0.001166886 -0.005786613 0.003885149 6 1 0.002529705 0.004432233 0.001737126 7 1 -0.002619445 0.001182026 -0.000564848 8 1 -0.001094826 -0.002609524 0.002501567 9 6 -0.023317692 -0.012923551 0.019680153 10 1 0.003118420 -0.000116879 0.003160119 11 6 0.003242064 -0.014030729 0.001104639 12 1 0.005578511 0.004219293 0.002238268 13 1 -0.003876819 -0.001277272 -0.004531387 14 1 -0.001400003 0.000724569 -0.006811601 15 1 0.000991750 -0.001692008 -0.002106014 16 1 0.003027874 0.006268966 0.003262421 ------------------------------------------------------------------- Cartesian Forces: Max 0.023317692 RMS 0.007244970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031831832 RMS 0.004420917 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09351 -0.00669 0.00593 0.01104 0.01456 Eigenvalues --- 0.01589 0.01719 0.01823 0.02348 0.02654 Eigenvalues --- 0.02812 0.03245 0.03566 0.03916 0.04182 Eigenvalues --- 0.04643 0.04868 0.05083 0.05470 0.06193 Eigenvalues --- 0.06835 0.07092 0.07138 0.09689 0.10889 Eigenvalues --- 0.11220 0.11826 0.12787 0.25479 0.31027 Eigenvalues --- 0.38573 0.38676 0.38710 0.38728 0.39986 Eigenvalues --- 0.40648 0.41562 0.42147 0.42879 0.43010 Eigenvalues --- 0.51740 0.73784 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D24 D23 1 0.64888 0.55305 -0.17587 0.14984 0.14744 D15 D16 D39 D38 R5 1 0.13813 -0.12387 -0.11290 -0.11166 -0.10825 RFO step: Lambda0=3.819039087D-04 Lambda=-1.45297597D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09734460 RMS(Int)= 0.01281289 Iteration 2 RMS(Cart)= 0.01118030 RMS(Int)= 0.00199982 Iteration 3 RMS(Cart)= 0.00017948 RMS(Int)= 0.00199074 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00199074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95686 -0.01205 0.00000 -0.03032 -0.03168 3.92518 R2 2.64201 -0.00310 0.00000 -0.02937 -0.03072 2.61129 R3 2.09149 -0.00179 0.00000 -0.01019 -0.01019 2.08130 R4 2.07588 -0.00253 0.00000 -0.00235 -0.00235 2.07353 R5 2.68845 -0.03183 0.00000 -0.12734 -0.12479 2.56367 R6 2.07734 -0.00149 0.00000 0.00126 0.00126 2.07860 R7 2.08726 -0.00273 0.00000 -0.00927 -0.00927 2.07799 R8 3.99272 -0.00513 0.00000 -0.10460 -0.10414 3.88858 R9 2.62018 0.00249 0.00000 -0.01255 -0.01375 2.60643 R10 2.07220 0.00033 0.00000 0.00335 0.00335 2.07555 R11 2.08041 0.00094 0.00000 -0.00153 -0.00153 2.07889 R12 2.07798 0.00170 0.00000 0.00201 0.00201 2.07998 R13 2.06945 0.00167 0.00000 0.00677 0.00677 2.07623 R14 2.07668 -0.00119 0.00000 0.00664 0.00664 2.08332 R15 2.65014 -0.00496 0.00000 0.00660 0.00798 2.65812 R16 2.07803 -0.00003 0.00000 0.00452 0.00452 2.08255 A1 1.85326 0.00664 0.00000 0.09483 0.08730 1.94056 A2 1.65627 -0.00505 0.00000 -0.06845 -0.07156 1.58471 A3 1.65399 -0.00251 0.00000 -0.05303 -0.04706 1.60694 A4 1.98578 0.00262 0.00000 0.06903 0.07110 2.05689 A5 2.15697 -0.00185 0.00000 -0.03561 -0.03371 2.12326 A6 2.02136 -0.00056 0.00000 -0.02380 -0.02706 1.99430 A7 1.71372 -0.00105 0.00000 -0.00598 -0.01037 1.70335 A8 1.82808 0.00016 0.00000 0.01518 0.01750 1.84558 A9 1.60606 0.00000 0.00000 -0.04730 -0.04621 1.55985 A10 2.12678 -0.00070 0.00000 -0.02089 -0.02054 2.10624 A11 2.10322 -0.00051 0.00000 0.00769 0.00765 2.11087 A12 1.94306 0.00172 0.00000 0.03230 0.03201 1.97507 A13 1.70214 -0.00428 0.00000 -0.00645 -0.00702 1.69512 A14 1.85502 -0.00007 0.00000 -0.00658 -0.00706 1.84796 A15 1.51562 0.00437 0.00000 0.02527 0.02551 1.54114 A16 2.13044 0.00250 0.00000 -0.02219 -0.01999 2.11045 A17 2.09813 -0.00159 0.00000 0.01589 0.01358 2.11171 A18 1.97657 -0.00089 0.00000 0.00394 0.00395 1.98052 A19 1.92925 -0.00482 0.00000 -0.01016 -0.01536 1.91389 A20 2.05154 -0.00194 0.00000 0.01775 0.01598 2.06752 A21 2.14079 0.00147 0.00000 -0.02208 -0.01970 2.12109 A22 1.54353 0.00439 0.00000 0.03056 0.03470 1.57823 A23 1.60436 0.00132 0.00000 -0.01162 -0.01221 1.59215 A24 2.00717 0.00029 0.00000 0.00249 0.00235 2.00952 A25 2.10259 -0.00310 0.00000 -0.01062 -0.01073 2.09186 A26 2.05829 0.00479 0.00000 0.06083 0.05948 2.11777 A27 2.08219 -0.00098 0.00000 -0.03429 -0.03473 2.04747 A28 2.07277 0.00237 0.00000 0.04523 0.04055 2.11332 A29 2.10921 -0.00156 0.00000 -0.02187 -0.01972 2.08949 A30 2.07267 -0.00066 0.00000 -0.02901 -0.02672 2.04595 D1 -1.09830 0.00059 0.00000 0.18732 0.18738 -0.91093 D2 2.98398 0.00176 0.00000 0.20721 0.20807 -3.09114 D3 1.01730 -0.00006 0.00000 0.18541 0.18629 1.20359 D4 0.93503 0.00314 0.00000 0.25877 0.25593 1.19096 D5 -1.26587 0.00430 0.00000 0.27866 0.27662 -0.98925 D6 3.05063 0.00248 0.00000 0.25686 0.25484 -2.97771 D7 2.96782 0.00154 0.00000 0.21809 0.21833 -3.09703 D8 0.76692 0.00270 0.00000 0.23799 0.23902 1.00594 D9 -1.19976 0.00088 0.00000 0.21618 0.21725 -0.98251 D10 0.15679 -0.00314 0.00000 -0.16390 -0.16689 -0.01009 D11 1.89088 -0.00153 0.00000 -0.12435 -0.12615 1.76473 D12 -1.70060 -0.00199 0.00000 -0.12785 -0.12860 -1.82920 D13 -1.64095 -0.00176 0.00000 -0.16108 -0.16346 -1.80442 D14 0.09313 -0.00015 0.00000 -0.12153 -0.12272 -0.02959 D15 2.78484 -0.00061 0.00000 -0.12503 -0.12517 2.65967 D16 2.02871 -0.00215 0.00000 -0.17675 -0.17955 1.84916 D17 -2.52039 -0.00054 0.00000 -0.13719 -0.13881 -2.65920 D18 0.17131 -0.00099 0.00000 -0.14070 -0.14126 0.03005 D19 -1.77035 -0.00271 0.00000 -0.09727 -0.09818 -1.86852 D20 1.06874 -0.00023 0.00000 -0.04455 -0.04565 1.02308 D21 0.20334 -0.00357 0.00000 -0.09148 -0.09241 0.11094 D22 3.04243 -0.00109 0.00000 -0.03877 -0.03988 3.00254 D23 2.81558 -0.00195 0.00000 -0.03942 -0.03882 2.77676 D24 -0.62853 0.00053 0.00000 0.01329 0.01371 -0.61482 D25 0.86070 -0.00415 0.00000 0.07200 0.06793 0.92863 D26 -1.21508 -0.00301 0.00000 0.04195 0.03923 -1.17586 D27 3.06151 -0.00338 0.00000 0.03855 0.03600 3.09751 D28 3.07059 -0.00338 0.00000 0.04188 0.04014 3.11073 D29 0.99481 -0.00224 0.00000 0.01184 0.01143 1.00624 D30 -1.01179 -0.00262 0.00000 0.00844 0.00821 -1.00358 D31 -1.23495 -0.00302 0.00000 0.05300 0.05125 -1.18369 D32 2.97246 -0.00188 0.00000 0.02295 0.02255 2.99501 D33 0.96586 -0.00226 0.00000 0.01955 0.01933 0.98519 D34 -1.15402 0.00132 0.00000 0.05930 0.05931 -1.09471 D35 1.73002 0.00190 0.00000 0.03022 0.03024 1.76027 D36 3.12875 0.00354 0.00000 0.08200 0.08145 -3.07298 D37 -0.27039 0.00412 0.00000 0.05292 0.05239 -0.21800 D38 0.42934 0.00369 0.00000 0.08720 0.08696 0.51630 D39 -2.96980 0.00428 0.00000 0.05811 0.05789 -2.91191 D40 0.13070 -0.00216 0.00000 -0.09184 -0.09135 0.03934 D41 -2.75880 -0.00258 0.00000 -0.06414 -0.06371 -2.82251 D42 2.97341 -0.00010 0.00000 -0.03580 -0.03637 2.93705 D43 0.08392 -0.00053 0.00000 -0.00809 -0.00872 0.07520 Item Value Threshold Converged? Maximum Force 0.031832 0.000450 NO RMS Force 0.004421 0.000300 NO Maximum Displacement 0.390626 0.001800 NO RMS Displacement 0.103342 0.001200 NO Predicted change in Energy=-1.288259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.948001 1.684549 -2.923689 2 6 0 6.005202 1.652178 -2.638592 3 6 0 5.014594 4.297513 -2.620878 4 6 0 3.464272 2.978951 -2.924560 5 1 0 4.059047 1.176107 -3.894350 6 1 0 3.779933 1.007582 -2.076657 7 1 0 3.238787 3.453994 -3.891507 8 1 0 2.916583 3.388213 -2.064522 9 6 0 6.336222 2.526593 -3.621587 10 1 0 6.812424 2.159138 -4.545490 11 6 0 5.830132 3.838953 -3.634279 12 1 0 5.877207 4.388240 -4.588509 13 1 0 4.569127 5.300477 -2.665094 14 1 0 6.299240 0.594403 -2.705973 15 1 0 5.855105 1.994364 -1.604400 16 1 0 5.106132 3.903368 -1.597898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.077114 0.000000 3 C 2.838467 2.824785 0.000000 4 C 1.381836 2.880699 2.057748 0.000000 5 H 1.101375 2.364548 3.503994 2.131782 0.000000 6 H 1.097267 2.383925 3.555869 2.169073 1.846703 7 H 2.137894 3.531202 2.340835 1.100680 2.421075 8 H 2.168977 3.589281 2.353297 1.098691 3.089806 9 C 2.626728 1.356634 2.425752 2.989744 2.661529 10 H 3.325717 2.131872 3.392487 3.809151 2.995232 11 C 2.947680 2.409155 1.379262 2.615455 3.208602 12 H 3.715294 3.362231 2.150327 3.252242 3.755711 13 H 3.677989 3.920854 1.098332 2.584088 4.333783 14 H 2.600797 1.099949 3.920533 3.710916 2.601747 15 H 2.339564 1.099624 2.654088 2.903157 3.023118 16 H 2.832339 2.638034 1.100099 2.304405 3.715915 6 7 8 9 10 6 H 0.000000 7 H 3.093776 0.000000 8 H 2.532375 1.856345 0.000000 9 C 3.350943 3.244538 3.854966 0.000000 10 H 4.076423 3.856841 4.779477 1.102447 0.000000 11 C 3.827031 2.632381 3.340071 1.406618 2.148716 12 H 4.704977 2.884421 4.016947 2.147409 2.417722 13 H 4.404320 2.585225 2.597758 3.425191 4.293749 14 H 2.629385 4.353059 4.433870 2.138475 2.468922 15 H 2.345870 3.769151 3.284728 2.140977 3.097357 16 H 3.220805 2.991581 2.297226 2.739333 3.826495 11 12 13 14 15 11 C 0.000000 12 H 1.102038 0.000000 13 H 2.159979 2.498554 0.000000 14 H 3.407186 4.256202 5.014190 0.000000 15 H 2.742908 3.825708 3.702594 1.835922 0.000000 16 H 2.162216 3.126246 1.838260 3.687897 2.050682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790505 1.340325 0.250305 2 6 0 1.104750 0.967709 -0.513613 3 6 0 -0.479386 -1.371022 -0.529887 4 6 0 -1.562693 0.194377 0.251330 5 1 0 -0.356718 1.669323 1.207705 6 1 0 -0.964218 2.151102 -0.468345 7 1 0 -1.687183 -0.353390 1.197875 8 1 0 -2.362398 0.039776 -0.486026 9 6 0 1.413515 -0.088351 0.280023 10 1 0 2.148885 0.032223 1.092477 11 6 0 0.618294 -1.248496 0.296217 12 1 0 0.731127 -1.925056 1.158784 13 1 0 -1.135400 -2.249889 -0.470122 14 1 0 1.654300 1.916355 -0.424432 15 1 0 0.660948 0.816784 -1.508317 16 1 0 -0.513201 -0.864485 -1.505845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3679658 4.0583079 2.5465061 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1591479510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.939923 -0.001745 -0.001373 0.341378 Ang= -39.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115223979560 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003076391 -0.013517842 -0.003215800 2 6 -0.007608580 -0.019716716 0.028024164 3 6 -0.003297093 -0.001338952 0.007112768 4 6 -0.001154554 0.013252281 -0.000543984 5 1 -0.000686723 -0.001996401 -0.000659740 6 1 -0.000691629 0.000881578 0.002871714 7 1 -0.003877798 -0.000013217 -0.000817891 8 1 -0.001650773 -0.001892394 0.001200783 9 6 0.002053331 0.032304972 -0.029823573 10 1 0.002669826 0.000428979 0.000153406 11 6 0.006885163 -0.012356426 -0.009162297 12 1 0.004741118 0.003471243 0.002246832 13 1 -0.002676042 -0.000887099 -0.002868041 14 1 -0.002653838 -0.001163473 -0.001803262 15 1 0.000580775 0.000231461 0.003843544 16 1 0.004290426 0.002312007 0.003441377 ------------------------------------------------------------------- Cartesian Forces: Max 0.032304972 RMS 0.009196566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037088129 RMS 0.004794147 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09273 -0.00269 0.00602 0.00979 0.01205 Eigenvalues --- 0.01598 0.01657 0.01813 0.02383 0.02755 Eigenvalues --- 0.02849 0.03256 0.03572 0.03927 0.04181 Eigenvalues --- 0.04687 0.04853 0.05044 0.05491 0.06327 Eigenvalues --- 0.06807 0.07113 0.07188 0.09888 0.10977 Eigenvalues --- 0.11347 0.11884 0.12936 0.25712 0.32839 Eigenvalues --- 0.38573 0.38676 0.38710 0.38734 0.39996 Eigenvalues --- 0.40677 0.41585 0.42147 0.42882 0.43355 Eigenvalues --- 0.52065 0.73905 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D24 D23 1 0.64934 0.56262 -0.16763 0.15390 0.15097 D15 D38 D39 D16 R5 1 0.14946 -0.11520 -0.11141 -0.10785 -0.10209 RFO step: Lambda0=3.421596209D-04 Lambda=-1.39060940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.09510765 RMS(Int)= 0.00597966 Iteration 2 RMS(Cart)= 0.00671009 RMS(Int)= 0.00099577 Iteration 3 RMS(Cart)= 0.00002848 RMS(Int)= 0.00099527 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92518 0.00051 0.00000 -0.01668 -0.01689 3.90828 R2 2.61129 0.01242 0.00000 0.08257 0.08179 2.69308 R3 2.08130 0.00143 0.00000 -0.00901 -0.00901 2.07228 R4 2.07353 0.00178 0.00000 0.00227 0.00227 2.07581 R5 2.56367 0.03709 0.00000 0.12216 0.12201 2.68568 R6 2.07860 0.00052 0.00000 -0.00598 -0.00598 2.07263 R7 2.07799 0.00361 0.00000 -0.00230 -0.00230 2.07569 R8 3.88858 0.00418 0.00000 0.09603 0.09561 3.98419 R9 2.60643 0.01003 0.00000 0.05333 0.05434 2.66077 R10 2.07555 0.00039 0.00000 0.00201 0.00201 2.07756 R11 2.07889 0.00273 0.00000 0.00116 0.00116 2.08005 R12 2.07998 0.00151 0.00000 -0.00291 -0.00291 2.07708 R13 2.07623 0.00106 0.00000 0.00407 0.00407 2.08030 R14 2.08332 0.00088 0.00000 -0.00370 -0.00370 2.07962 R15 2.65812 -0.01121 0.00000 -0.02793 -0.02705 2.63107 R16 2.08255 -0.00001 0.00000 -0.00148 -0.00148 2.08107 A1 1.94056 -0.00249 0.00000 0.01310 0.00973 1.95028 A2 1.58471 0.00263 0.00000 -0.01527 -0.01420 1.57051 A3 1.60694 0.00006 0.00000 -0.02655 -0.02687 1.58007 A4 2.05689 0.00069 0.00000 0.05954 0.05894 2.11582 A5 2.12326 -0.00085 0.00000 -0.06059 -0.05953 2.06373 A6 1.99430 0.00023 0.00000 0.01673 0.01637 2.01068 A7 1.70335 0.00251 0.00000 0.05997 0.05932 1.76267 A8 1.84558 -0.00304 0.00000 -0.05576 -0.05528 1.79030 A9 1.55985 -0.00007 0.00000 -0.02628 -0.02581 1.53404 A10 2.10624 0.00034 0.00000 -0.04025 -0.03849 2.06775 A11 2.11087 -0.00037 0.00000 -0.00070 -0.00131 2.10956 A12 1.97507 0.00019 0.00000 0.05065 0.04972 2.02480 A13 1.69512 0.00582 0.00000 0.04129 0.03955 1.73467 A14 1.84796 -0.00323 0.00000 -0.06268 -0.06236 1.78560 A15 1.54114 0.00014 0.00000 0.03974 0.03898 1.58011 A16 2.11045 -0.00253 0.00000 -0.04408 -0.04341 2.06704 A17 2.11171 0.00056 0.00000 0.02699 0.02521 2.13692 A18 1.98052 0.00078 0.00000 0.01201 0.01294 1.99347 A19 1.91389 -0.00082 0.00000 -0.05429 -0.05816 1.85573 A20 2.06752 0.00169 0.00000 0.03475 0.03625 2.10377 A21 2.12109 -0.00270 0.00000 -0.06714 -0.06752 2.05357 A22 1.57823 0.00064 0.00000 0.08007 0.08090 1.65913 A23 1.59215 0.00254 0.00000 0.01478 0.01302 1.60517 A24 2.00952 0.00007 0.00000 0.01978 0.01833 2.02786 A25 2.09186 0.00223 0.00000 -0.00103 -0.00097 2.09089 A26 2.11777 -0.00366 0.00000 -0.02253 -0.02490 2.09287 A27 2.04747 0.00157 0.00000 0.03833 0.03865 2.08612 A28 2.11332 -0.00144 0.00000 -0.02219 -0.02310 2.09022 A29 2.08949 0.00063 0.00000 0.00377 0.00360 2.09309 A30 2.04595 0.00110 0.00000 0.03175 0.03164 2.07759 D1 -0.91093 -0.00010 0.00000 0.11049 0.11198 -0.79895 D2 -3.09114 -0.00048 0.00000 0.14858 0.14984 -2.94130 D3 1.20359 -0.00032 0.00000 0.10993 0.11029 1.31388 D4 1.19096 0.00125 0.00000 0.17218 0.17290 1.36386 D5 -0.98925 0.00087 0.00000 0.21026 0.21076 -0.77849 D6 -2.97771 0.00103 0.00000 0.17161 0.17121 -2.80649 D7 -3.09703 0.00161 0.00000 0.18739 0.18840 -2.90863 D8 1.00594 0.00123 0.00000 0.22548 0.22626 1.23220 D9 -0.98251 0.00139 0.00000 0.18682 0.18671 -0.79580 D10 -0.01009 0.00239 0.00000 -0.13578 -0.13367 -0.14376 D11 1.76473 0.00347 0.00000 -0.05450 -0.05440 1.71033 D12 -1.82920 0.00113 0.00000 -0.08031 -0.08055 -1.90975 D13 -1.80442 0.00033 0.00000 -0.15586 -0.15398 -1.95840 D14 -0.02959 0.00141 0.00000 -0.07458 -0.07472 -0.10431 D15 2.65967 -0.00093 0.00000 -0.10039 -0.10087 2.55880 D16 1.84916 0.00008 0.00000 -0.19631 -0.19460 1.65456 D17 -2.65920 0.00116 0.00000 -0.11503 -0.11534 -2.77454 D18 0.03005 -0.00118 0.00000 -0.14084 -0.14149 -0.11143 D19 -1.86852 -0.00011 0.00000 -0.05469 -0.05416 -1.92269 D20 1.02308 0.00076 0.00000 0.02029 0.02044 1.04352 D21 0.11094 -0.00194 0.00000 -0.09725 -0.09703 0.01391 D22 3.00254 -0.00107 0.00000 -0.02227 -0.02243 2.98012 D23 2.77676 -0.00149 0.00000 -0.06016 -0.05962 2.71714 D24 -0.61482 -0.00062 0.00000 0.01482 0.01498 -0.59984 D25 0.92863 0.00261 0.00000 0.12247 0.12209 1.05072 D26 -1.17586 0.00070 0.00000 0.06313 0.06446 -1.11140 D27 3.09751 0.00057 0.00000 0.04090 0.04080 3.13831 D28 3.11073 0.00123 0.00000 0.06998 0.06941 -3.10305 D29 1.00624 -0.00068 0.00000 0.01064 0.01178 1.01802 D30 -1.00358 -0.00081 0.00000 -0.01159 -0.01187 -1.01545 D31 -1.18369 0.00179 0.00000 0.08848 0.08698 -1.09671 D32 2.99501 -0.00013 0.00000 0.02915 0.02935 3.02435 D33 0.98519 -0.00026 0.00000 0.00692 0.00569 0.99088 D34 -1.09471 0.00041 0.00000 0.02472 0.02456 -1.07016 D35 1.76027 0.00171 0.00000 0.08413 0.08379 1.84405 D36 -3.07298 0.00126 0.00000 0.09009 0.09019 -2.98279 D37 -0.21800 0.00257 0.00000 0.14950 0.14942 -0.06858 D38 0.51630 0.00418 0.00000 0.10052 0.10088 0.61718 D39 -2.91191 0.00549 0.00000 0.15993 0.16011 -2.75180 D40 0.03934 0.00001 0.00000 -0.06554 -0.06562 -0.02627 D41 -2.82251 -0.00120 0.00000 -0.11937 -0.12000 -2.94250 D42 2.93705 0.00098 0.00000 0.00247 0.00337 2.94042 D43 0.07520 -0.00024 0.00000 -0.05137 -0.05101 0.02419 Item Value Threshold Converged? Maximum Force 0.037088 0.000450 NO RMS Force 0.004794 0.000300 NO Maximum Displacement 0.332107 0.001800 NO RMS Displacement 0.095306 0.001200 NO Predicted change in Energy=-1.078038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.925320 1.653714 -2.871984 2 6 0 5.984069 1.642061 -2.675102 3 6 0 5.031460 4.274014 -2.596809 4 6 0 3.413045 2.978981 -2.982451 5 1 0 4.005812 1.000364 -3.749024 6 1 0 3.820132 1.134280 -1.909821 7 1 0 3.178975 3.406950 -3.967421 8 1 0 2.841169 3.378468 -2.130844 9 6 0 6.358399 2.566299 -3.687757 10 1 0 6.872252 2.207856 -4.592494 11 6 0 5.895053 3.878224 -3.636075 12 1 0 6.031863 4.528413 -4.514314 13 1 0 4.558598 5.264647 -2.657829 14 1 0 6.231499 0.582937 -2.816438 15 1 0 5.845994 1.969982 -1.635918 16 1 0 5.118366 3.877435 -1.573703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.068174 0.000000 3 C 2.857488 2.800138 0.000000 4 C 1.425118 2.914101 2.108340 0.000000 5 H 1.096606 2.340637 3.618886 2.203164 0.000000 6 H 1.098469 2.350769 3.434705 2.172366 1.853397 7 H 2.197919 3.557172 2.462130 1.099142 2.554019 8 H 2.167821 3.631687 2.411743 1.100848 3.103269 9 C 2.723632 1.421200 2.422235 3.056612 2.826759 10 H 3.457114 2.187552 3.411786 3.892684 3.222725 11 C 3.067919 2.435533 1.408018 2.719601 3.444425 12 H 3.924113 3.422866 2.177694 3.406693 4.139768 13 H 3.672293 3.892993 1.099398 2.577196 4.436258 14 H 2.543249 1.096787 3.887465 3.703009 2.449009 15 H 2.305835 1.098408 2.625898 2.958119 2.965071 16 H 2.837927 2.638072 1.100714 2.387449 3.774564 6 7 8 9 10 6 H 0.000000 7 H 3.132065 0.000000 8 H 2.458373 1.867603 0.000000 9 C 3.413874 3.300552 3.931222 0.000000 10 H 4.202944 3.933045 4.866178 1.100489 0.000000 11 C 3.848958 2.776504 3.441175 1.392303 2.158654 12 H 4.816147 3.113799 4.145339 2.153999 2.469281 13 H 4.262015 2.658841 2.604793 3.403104 4.294170 14 H 2.634507 4.314825 4.447401 2.170029 2.491044 15 H 2.208514 3.822797 3.355258 2.197316 3.138651 16 H 3.053406 3.116486 2.396874 2.779565 3.869975 11 12 13 14 15 11 C 0.000000 12 H 1.101257 0.000000 13 H 2.159917 2.481751 0.000000 14 H 3.412319 4.299932 4.974150 0.000000 15 H 2.764855 3.855552 3.681916 1.861757 0.000000 16 H 2.203774 3.147291 1.847437 3.692855 2.042472 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 -1.436614 0.721967 0.208051 2 6 0 0.382374 1.412712 -0.493018 3 6 0 0.333482 -1.386235 -0.558424 4 6 0 -1.451462 -0.698030 0.327831 5 1 0 -1.340721 1.365970 1.090439 6 1 0 -1.951297 1.176720 -0.649233 7 1 0 -1.268836 -1.178471 1.299395 8 1 0 -2.069009 -1.264673 -0.385904 9 6 0 1.284466 0.664795 0.311134 10 1 0 1.876255 1.173579 1.087021 11 6 0 1.267227 -0.726585 0.263463 12 1 0 1.830294 -1.294382 1.020648 13 1 0 0.234818 -2.477399 -0.467309 14 1 0 0.307217 2.494243 -0.326934 15 1 0 0.087615 1.056727 -1.489458 16 1 0 0.016828 -0.984056 -1.532875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3676617 3.8309514 2.4586638 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 141.9393253939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959263 -0.001526 -0.004352 -0.282478 Ang= -32.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114267910608 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010861841 0.021382473 -0.001758260 2 6 -0.012823954 0.017561943 -0.021932265 3 6 -0.011478052 -0.010526739 -0.014182983 4 6 0.028040512 -0.011171226 0.007825382 5 1 -0.004412103 0.001422960 -0.002681894 6 1 -0.005300401 -0.001369883 0.000610131 7 1 0.000012844 -0.002605214 0.001446476 8 1 -0.000093088 0.000391009 -0.001776440 9 6 -0.010457063 -0.001989405 0.018254541 10 1 0.000678917 -0.000207241 0.002134045 11 6 -0.006363468 -0.014240023 0.008380530 12 1 0.001608969 0.001217324 0.002671247 13 1 -0.000573279 -0.000393163 -0.000066337 14 1 0.000251480 -0.000632729 0.000835549 15 1 0.006791542 0.000453064 0.001751699 16 1 0.003255304 0.000706848 -0.001511422 ------------------------------------------------------------------- Cartesian Forces: Max 0.028040512 RMS 0.008967718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025682807 RMS 0.005298314 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09222 -0.00597 0.00603 0.00975 0.01310 Eigenvalues --- 0.01617 0.01678 0.01828 0.02395 0.02786 Eigenvalues --- 0.02882 0.03271 0.03579 0.03954 0.04185 Eigenvalues --- 0.04800 0.04854 0.05099 0.05513 0.06426 Eigenvalues --- 0.06999 0.07142 0.07567 0.10337 0.11069 Eigenvalues --- 0.11415 0.11959 0.13081 0.26160 0.35701 Eigenvalues --- 0.38574 0.38678 0.38710 0.38738 0.40001 Eigenvalues --- 0.40697 0.41605 0.42162 0.42889 0.43974 Eigenvalues --- 0.52136 0.74246 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D23 D24 1 0.64960 0.54402 0.17326 0.16472 0.14895 D39 D17 D38 R5 D13 1 -0.14379 -0.13585 -0.13251 -0.11908 0.10913 RFO step: Lambda0=3.085524050D-03 Lambda=-9.07137218D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.05803781 RMS(Int)= 0.00257507 Iteration 2 RMS(Cart)= 0.00320792 RMS(Int)= 0.00068023 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00068022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90828 -0.01148 0.00000 0.21784 0.21722 4.12550 R2 2.69308 -0.02568 0.00000 -0.09140 -0.09109 2.60199 R3 2.07228 0.00097 0.00000 0.00033 0.00033 2.07261 R4 2.07581 0.00169 0.00000 0.00593 0.00593 2.08174 R5 2.68568 -0.02518 0.00000 -0.11495 -0.11579 2.56989 R6 2.07263 0.00056 0.00000 0.00632 0.00632 2.07895 R7 2.07569 0.00094 0.00000 0.00180 0.00180 2.07749 R8 3.98419 -0.02022 0.00000 -0.02582 -0.02513 3.95905 R9 2.66077 -0.01466 0.00000 -0.05102 -0.05037 2.61040 R10 2.07756 -0.00010 0.00000 0.00242 0.00242 2.07998 R11 2.08005 -0.00140 0.00000 -0.00140 -0.00140 2.07865 R12 2.07708 -0.00231 0.00000 0.00010 0.00010 2.07718 R13 2.08030 -0.00118 0.00000 0.00374 0.00374 2.08404 R14 2.07962 -0.00137 0.00000 0.00484 0.00484 2.08446 R15 2.63107 -0.01398 0.00000 -0.00024 -0.00045 2.63063 R16 2.08107 -0.00121 0.00000 0.00198 0.00198 2.08306 A1 1.95028 -0.00274 0.00000 -0.05071 -0.05204 1.89824 A2 1.57051 0.00345 0.00000 -0.00057 0.00066 1.57116 A3 1.58007 0.00379 0.00000 0.01410 0.01380 1.59387 A4 2.11582 -0.00218 0.00000 0.01713 0.01705 2.13288 A5 2.06373 -0.00085 0.00000 -0.00960 -0.01013 2.05360 A6 2.01068 0.00128 0.00000 0.01142 0.01118 2.02185 A7 1.76267 -0.00121 0.00000 -0.01612 -0.01768 1.74499 A8 1.79030 0.00053 0.00000 -0.03014 -0.02879 1.76151 A9 1.53404 0.00443 0.00000 -0.00184 -0.00167 1.53237 A10 2.06775 0.00009 0.00000 0.00398 0.00310 2.07085 A11 2.10956 -0.00095 0.00000 0.03386 0.03395 2.14351 A12 2.02480 -0.00071 0.00000 -0.01682 -0.01740 2.00740 A13 1.73467 -0.00344 0.00000 -0.01760 -0.01716 1.71751 A14 1.78560 0.00168 0.00000 -0.02436 -0.02403 1.76158 A15 1.58011 0.00207 0.00000 0.01304 0.01240 1.59251 A16 2.06704 0.00158 0.00000 0.00644 0.00513 2.07217 A17 2.13692 -0.00198 0.00000 -0.00394 -0.00320 2.13372 A18 1.99347 0.00029 0.00000 0.01018 0.01027 2.00373 A19 1.85573 0.00531 0.00000 0.04643 0.04546 1.90119 A20 2.10377 -0.00235 0.00000 0.01492 0.01570 2.11947 A21 2.05357 0.00105 0.00000 0.02189 0.02188 2.07545 A22 1.65913 -0.00117 0.00000 -0.01958 -0.02030 1.63883 A23 1.60517 -0.00222 0.00000 -0.05801 -0.05755 1.54762 A24 2.02786 0.00036 0.00000 -0.02580 -0.02703 2.00083 A25 2.09089 -0.00194 0.00000 -0.00308 -0.00332 2.08757 A26 2.09287 0.00209 0.00000 0.02215 0.02253 2.11540 A27 2.08612 -0.00021 0.00000 -0.01595 -0.01638 2.06974 A28 2.09022 0.00136 0.00000 0.01262 0.01409 2.10431 A29 2.09309 -0.00157 0.00000 -0.00174 -0.00298 2.09011 A30 2.07759 0.00030 0.00000 -0.00165 -0.00294 2.07465 D1 -0.79895 0.00003 0.00000 0.08288 0.08219 -0.71676 D2 -2.94130 0.00020 0.00000 0.09613 0.09538 -2.84592 D3 1.31388 -0.00013 0.00000 0.11590 0.11521 1.42909 D4 1.36386 -0.00147 0.00000 0.08803 0.08815 1.45202 D5 -0.77849 -0.00130 0.00000 0.10127 0.10134 -0.67714 D6 -2.80649 -0.00162 0.00000 0.12104 0.12118 -2.68532 D7 -2.90863 -0.00014 0.00000 0.09950 0.09945 -2.80918 D8 1.23220 0.00003 0.00000 0.11275 0.11264 1.34485 D9 -0.79580 -0.00029 0.00000 0.13252 0.13248 -0.66333 D10 -0.14376 -0.00046 0.00000 -0.09200 -0.09147 -0.23523 D11 1.71033 0.00066 0.00000 -0.07697 -0.07648 1.63385 D12 -1.90975 -0.00137 0.00000 -0.05877 -0.05844 -1.96819 D13 -1.95840 -0.00174 0.00000 -0.06417 -0.06370 -2.02210 D14 -0.10431 -0.00061 0.00000 -0.04914 -0.04872 -0.15302 D15 2.55880 -0.00264 0.00000 -0.03094 -0.03067 2.52812 D16 1.65456 0.00208 0.00000 -0.11207 -0.11196 1.54260 D17 -2.77454 0.00321 0.00000 -0.09705 -0.09697 -2.87151 D18 -0.11143 0.00117 0.00000 -0.07884 -0.07893 -0.19037 D19 -1.92269 0.00025 0.00000 -0.01714 -0.01819 -1.94088 D20 1.04352 -0.00013 0.00000 0.00163 0.00000 1.04352 D21 0.01391 0.00015 0.00000 -0.06256 -0.06303 -0.04913 D22 2.98012 -0.00024 0.00000 -0.04379 -0.04484 2.93528 D23 2.71714 -0.00405 0.00000 -0.01313 -0.01273 2.70441 D24 -0.59984 -0.00443 0.00000 0.00564 0.00546 -0.59438 D25 1.05072 -0.00204 0.00000 0.05929 0.06074 1.11146 D26 -1.11140 -0.00063 0.00000 0.03709 0.03820 -1.07320 D27 3.13831 -0.00063 0.00000 0.07143 0.07140 -3.07347 D28 -3.10305 -0.00102 0.00000 0.05180 0.05291 -3.05014 D29 1.01802 0.00039 0.00000 0.02959 0.03037 1.04839 D30 -1.01545 0.00039 0.00000 0.06394 0.06357 -0.95188 D31 -1.09671 -0.00003 0.00000 0.06275 0.06362 -1.03309 D32 3.02435 0.00138 0.00000 0.04055 0.04108 3.06544 D33 0.99088 0.00138 0.00000 0.07489 0.07428 1.06516 D34 -1.07016 0.00138 0.00000 0.00749 0.00839 -1.06177 D35 1.84405 0.00184 0.00000 0.05368 0.05400 1.89805 D36 -2.98279 0.00097 0.00000 0.04538 0.04598 -2.93682 D37 -0.06858 0.00143 0.00000 0.09157 0.09158 0.02300 D38 0.61718 0.00113 0.00000 0.01070 0.01134 0.62851 D39 -2.75180 0.00159 0.00000 0.05689 0.05694 -2.69485 D40 -0.02627 0.00023 0.00000 -0.04816 -0.04827 -0.07454 D41 -2.94250 0.00002 0.00000 -0.09391 -0.09345 -3.03595 D42 2.94042 -0.00033 0.00000 -0.02816 -0.02899 2.91143 D43 0.02419 -0.00054 0.00000 -0.07390 -0.07417 -0.04998 Item Value Threshold Converged? Maximum Force 0.025683 0.000450 NO RMS Force 0.005298 0.000300 NO Maximum Displacement 0.170253 0.001800 NO RMS Displacement 0.059402 0.001200 NO Predicted change in Energy=-4.056866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.867613 1.657911 -2.846983 2 6 0 6.046258 1.656894 -2.707262 3 6 0 5.017910 4.259141 -2.587725 4 6 0 3.435190 2.954420 -3.014221 5 1 0 3.920344 0.947185 -3.680659 6 1 0 3.777534 1.214256 -1.842693 7 1 0 3.258682 3.375417 -4.014141 8 1 0 2.857223 3.432246 -2.205605 9 6 0 6.344781 2.566837 -3.672813 10 1 0 6.841066 2.234505 -4.600159 11 6 0 5.874759 3.875179 -3.600913 12 1 0 6.054221 4.552661 -4.451731 13 1 0 4.511545 5.233452 -2.663933 14 1 0 6.266846 0.595782 -2.896135 15 1 0 5.936088 1.927310 -1.647391 16 1 0 5.101948 3.861430 -1.565618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.183120 0.000000 3 C 2.856010 2.800620 0.000000 4 C 1.376915 2.931804 2.095041 0.000000 5 H 1.096780 2.443500 3.656255 2.169909 0.000000 6 H 1.101609 2.467897 3.371191 2.125523 1.862750 7 H 2.163996 3.525880 2.431155 1.099196 2.538763 8 H 2.140215 3.684219 2.344853 1.102825 3.079211 9 C 2.764869 1.359926 2.408712 3.008269 2.915686 10 H 3.499643 2.132700 3.387173 3.825372 3.321639 11 C 3.084367 2.397668 1.381364 2.672733 3.521256 12 H 3.966869 3.380636 2.152816 3.388235 4.259981 13 H 3.637671 3.892170 1.100679 2.544647 4.444697 14 H 2.624281 1.100133 3.882674 3.687193 2.499006 15 H 2.406280 1.099358 2.676698 3.029467 3.026226 16 H 2.832133 2.656134 1.099972 2.387300 3.789777 6 7 8 9 10 6 H 0.000000 7 H 3.107250 0.000000 8 H 2.428612 1.853429 0.000000 9 C 3.430681 3.208475 3.881326 0.000000 10 H 4.246145 3.805072 4.799945 1.103047 0.000000 11 C 3.817093 2.695251 3.353892 1.392067 2.150362 12 H 4.809920 3.064707 4.064629 2.152821 2.452551 13 H 4.167390 2.616299 2.488209 3.389606 4.262549 14 H 2.772891 4.245628 4.488640 2.119991 2.432867 15 H 2.281654 3.855777 3.472152 2.162951 3.103577 16 H 2.972940 3.103079 2.373304 2.767829 3.857442 11 12 13 14 15 11 C 0.000000 12 H 1.102307 0.000000 13 H 2.140371 2.457549 0.000000 14 H 3.377113 4.256993 4.964170 0.000000 15 H 2.759384 3.843273 3.740756 1.855190 0.000000 16 H 2.177120 3.116773 1.854000 3.713721 2.107912 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 -1.440195 0.802778 0.174174 2 6 0 0.563890 1.380486 -0.470736 3 6 0 0.226970 -1.398518 -0.554969 4 6 0 -1.477293 -0.564413 0.333261 5 1 0 -1.363993 1.488592 1.026687 6 1 0 -1.883985 1.223262 -0.742224 7 1 0 -1.289763 -1.033265 1.309602 8 1 0 -2.097454 -1.164501 -0.353411 9 6 0 1.310540 0.565871 0.321928 10 1 0 1.920178 1.002165 1.131065 11 6 0 1.182222 -0.818755 0.257149 12 1 0 1.730634 -1.438694 0.985160 13 1 0 0.017122 -2.472972 -0.440917 14 1 0 0.549871 2.458992 -0.254125 15 1 0 0.267299 1.107875 -1.493627 16 1 0 -0.046710 -0.976145 -1.533048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4276166 3.8219228 2.4640842 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 142.2909110173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999258 -0.000078 0.007331 0.037823 Ang= -4.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113855331553 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002336943 0.000748708 0.003430311 2 6 -0.001470673 -0.020262168 0.011649939 3 6 0.003158665 0.008133857 -0.002578730 4 6 -0.006327388 -0.000858286 0.000818944 5 1 0.003786804 0.001634721 -0.000826583 6 1 0.000980930 -0.002840980 -0.001488752 7 1 0.000162337 -0.001347075 -0.000605290 8 1 0.001364511 0.001454387 0.000084838 9 6 0.009186671 0.004585197 -0.013010842 10 1 -0.000241506 0.000629603 -0.000810014 11 6 -0.003835093 0.010817160 0.000643739 12 1 -0.000978090 -0.000586441 -0.000141979 13 1 0.000090746 0.000186981 0.001473849 14 1 -0.000656844 -0.001176376 0.002527817 15 1 -0.002084966 0.000372539 -0.000411424 16 1 -0.000799162 -0.001491827 -0.000755822 ------------------------------------------------------------------- Cartesian Forces: Max 0.020262168 RMS 0.004901896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021935548 RMS 0.003114134 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10003 -0.00732 0.00614 0.01194 0.01302 Eigenvalues --- 0.01596 0.01671 0.01845 0.02395 0.02850 Eigenvalues --- 0.03119 0.03289 0.03569 0.03999 0.04198 Eigenvalues --- 0.04797 0.04848 0.05099 0.05495 0.06375 Eigenvalues --- 0.07045 0.07223 0.07728 0.10413 0.11183 Eigenvalues --- 0.11358 0.11997 0.13108 0.26252 0.37541 Eigenvalues --- 0.38573 0.38681 0.38710 0.38737 0.40041 Eigenvalues --- 0.40702 0.41635 0.42174 0.42886 0.44549 Eigenvalues --- 0.52786 0.75144 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D23 D17 1 0.66697 0.53226 0.16160 0.16157 -0.16122 D24 D38 D39 R5 R2 1 0.14974 -0.12541 -0.12315 -0.10726 -0.10329 RFO step: Lambda0=4.886334449D-05 Lambda=-7.94038512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09374392 RMS(Int)= 0.00493475 Iteration 2 RMS(Cart)= 0.00570502 RMS(Int)= 0.00193124 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00193122 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00193122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12550 -0.00061 0.00000 -0.09908 -0.09982 4.02568 R2 2.60199 0.00470 0.00000 -0.01063 -0.01062 2.59137 R3 2.07261 -0.00025 0.00000 0.00135 0.00135 2.07396 R4 2.08174 -0.00029 0.00000 -0.00553 -0.00553 2.07621 R5 2.56989 0.02194 0.00000 0.10144 0.10229 2.67218 R6 2.07895 0.00057 0.00000 -0.00554 -0.00554 2.07341 R7 2.07749 -0.00010 0.00000 -0.00226 -0.00226 2.07523 R8 3.95905 0.00501 0.00000 0.03654 0.03823 3.99729 R9 2.61040 0.00075 0.00000 0.01161 0.01005 2.62044 R10 2.07998 0.00002 0.00000 -0.00699 -0.00699 2.07299 R11 2.07865 -0.00022 0.00000 0.00058 0.00058 2.07923 R12 2.07718 0.00001 0.00000 0.00150 0.00150 2.07868 R13 2.08404 -0.00002 0.00000 -0.00478 -0.00478 2.07925 R14 2.08446 0.00038 0.00000 -0.00073 -0.00073 2.08373 R15 2.63063 0.01320 0.00000 0.02489 0.02416 2.65478 R16 2.08306 -0.00041 0.00000 -0.00041 -0.00041 2.08265 A1 1.89824 0.00442 0.00000 0.06691 0.05951 1.95775 A2 1.57116 -0.00257 0.00000 -0.11654 -0.11580 1.45536 A3 1.59387 -0.00327 0.00000 0.00511 0.00638 1.60025 A4 2.13288 -0.00123 0.00000 -0.03134 -0.02806 2.10481 A5 2.05360 0.00221 0.00000 0.05129 0.04884 2.10244 A6 2.02185 -0.00057 0.00000 -0.00301 -0.00450 2.01736 A7 1.74499 -0.00388 0.00000 0.01639 0.00988 1.75486 A8 1.76151 0.00208 0.00000 0.01633 0.01920 1.78071 A9 1.53237 -0.00089 0.00000 -0.03935 -0.03832 1.49405 A10 2.07085 0.00240 0.00000 0.02523 0.02457 2.09542 A11 2.14351 -0.00056 0.00000 -0.03878 -0.03736 2.10615 A12 2.00740 -0.00086 0.00000 0.01435 0.01428 2.02167 A13 1.71751 -0.00070 0.00000 -0.02857 -0.02907 1.68844 A14 1.76158 0.00168 0.00000 0.05353 0.05285 1.81442 A15 1.59251 -0.00186 0.00000 -0.05629 -0.05970 1.53281 A16 2.07217 0.00061 0.00000 0.05185 0.05338 2.12554 A17 2.13372 -0.00012 0.00000 -0.06520 -0.06883 2.06488 A18 2.00373 -0.00013 0.00000 0.02482 0.02614 2.02987 A19 1.90119 0.00202 0.00000 0.00018 -0.00268 1.89851 A20 2.11947 -0.00107 0.00000 -0.05039 -0.05163 2.06784 A21 2.07545 0.00075 0.00000 0.05741 0.05892 2.13438 A22 1.63883 -0.00135 0.00000 0.01248 0.01561 1.65444 A23 1.54762 -0.00071 0.00000 -0.03689 -0.03743 1.51019 A24 2.00083 0.00033 0.00000 0.00474 0.00471 2.00553 A25 2.08757 0.00054 0.00000 -0.03026 -0.02927 2.05830 A26 2.11540 0.00056 0.00000 0.05592 0.05363 2.16903 A27 2.06974 -0.00130 0.00000 -0.02943 -0.02859 2.04115 A28 2.10431 0.00144 0.00000 0.05038 0.04522 2.14953 A29 2.09011 -0.00072 0.00000 -0.02063 -0.01840 2.07171 A30 2.07465 -0.00083 0.00000 -0.02354 -0.02139 2.05325 D1 -0.71676 0.00197 0.00000 0.22579 0.22449 -0.49227 D2 -2.84592 0.00002 0.00000 0.18791 0.18776 -2.65817 D3 1.42909 0.00097 0.00000 0.18017 0.18012 1.60921 D4 1.45202 0.00060 0.00000 0.15949 0.15713 1.60914 D5 -0.67714 -0.00134 0.00000 0.12161 0.12039 -0.55675 D6 -2.68532 -0.00039 0.00000 0.11387 0.11276 -2.57256 D7 -2.80918 -0.00007 0.00000 0.15353 0.15212 -2.65705 D8 1.34485 -0.00202 0.00000 0.11565 0.11539 1.46023 D9 -0.66333 -0.00107 0.00000 0.10791 0.10775 -0.55558 D10 -0.23523 0.00153 0.00000 -0.15422 -0.15931 -0.39454 D11 1.63385 0.00069 0.00000 -0.16549 -0.16878 1.46507 D12 -1.96819 0.00082 0.00000 -0.13434 -0.13677 -2.10496 D13 -2.02210 0.00223 0.00000 -0.03820 -0.03985 -2.06195 D14 -0.15302 0.00140 0.00000 -0.04948 -0.04932 -0.20235 D15 2.52812 0.00153 0.00000 -0.01833 -0.01731 2.51081 D16 1.54260 0.00123 0.00000 -0.08393 -0.08613 1.45646 D17 -2.87151 0.00040 0.00000 -0.09521 -0.09560 -2.96711 D18 -0.19037 0.00053 0.00000 -0.06405 -0.06359 -0.25396 D19 -1.94088 -0.00136 0.00000 -0.08459 -0.08557 -2.02645 D20 1.04352 -0.00292 0.00000 -0.11549 -0.11781 0.92572 D21 -0.04913 -0.00045 0.00000 -0.04539 -0.04614 -0.09527 D22 2.93528 -0.00200 0.00000 -0.07628 -0.07838 2.85690 D23 2.70441 0.00239 0.00000 -0.03924 -0.03822 2.66619 D24 -0.59438 0.00083 0.00000 -0.07014 -0.07046 -0.66483 D25 1.11146 -0.00083 0.00000 0.04945 0.04721 1.15866 D26 -1.07320 0.00033 0.00000 0.09928 0.09786 -0.97534 D27 -3.07347 0.00005 0.00000 0.09684 0.09572 -2.97775 D28 -3.05014 0.00009 0.00000 0.11095 0.11013 -2.94001 D29 1.04839 0.00125 0.00000 0.16078 0.16078 1.20918 D30 -0.95188 0.00097 0.00000 0.15834 0.15865 -0.79324 D31 -1.03309 -0.00027 0.00000 0.12999 0.12784 -0.90526 D32 3.06544 0.00089 0.00000 0.17982 0.17849 -3.03926 D33 1.06516 0.00062 0.00000 0.17738 0.17635 1.24151 D34 -1.06177 0.00241 0.00000 0.06694 0.06668 -0.99508 D35 1.89805 0.00158 0.00000 0.10405 0.10366 2.00171 D36 -2.93682 0.00065 0.00000 0.00422 0.00374 -2.93307 D37 0.02300 -0.00018 0.00000 0.04134 0.04072 0.06372 D38 0.62851 -0.00031 0.00000 -0.03412 -0.03258 0.59594 D39 -2.69485 -0.00114 0.00000 0.00299 0.00440 -2.69046 D40 -0.07454 0.00093 0.00000 0.01142 0.01225 -0.06230 D41 -3.03595 0.00174 0.00000 -0.02558 -0.02457 -3.06052 D42 2.91143 -0.00045 0.00000 -0.01934 -0.01986 2.89157 D43 -0.04998 0.00036 0.00000 -0.05634 -0.05667 -0.10666 Item Value Threshold Converged? Maximum Force 0.021936 0.000450 NO RMS Force 0.003114 0.000300 NO Maximum Displacement 0.294206 0.001800 NO RMS Displacement 0.093711 0.001200 NO Predicted change in Energy=-5.256550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.892710 1.678076 -2.747005 2 6 0 6.019797 1.561656 -2.757554 3 6 0 4.977649 4.327569 -2.588078 4 6 0 3.442201 2.941725 -3.031042 5 1 0 3.974043 0.922820 -3.539130 6 1 0 3.843977 1.286776 -1.721525 7 1 0 3.349752 3.240931 -4.085511 8 1 0 2.815634 3.513698 -2.330393 9 6 0 6.330810 2.591412 -3.675395 10 1 0 6.827494 2.309859 -4.618736 11 6 0 5.861366 3.911491 -3.572356 12 1 0 6.107658 4.607128 -4.390912 13 1 0 4.476406 5.302157 -2.636058 14 1 0 6.190005 0.512584 -3.030179 15 1 0 5.952299 1.771623 -1.681767 16 1 0 5.050206 3.865119 -1.592341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.130297 0.000000 3 C 2.867431 2.960585 0.000000 4 C 1.371293 2.936560 2.115273 0.000000 5 H 1.097492 2.281245 3.674784 2.148718 0.000000 6 H 1.098681 2.425512 3.358950 2.148282 1.858244 7 H 2.128125 3.422363 2.464373 1.099989 2.462094 8 H 2.168678 3.776187 2.324455 1.100294 3.084737 9 C 2.764132 1.414058 2.455106 2.980265 2.890868 10 H 3.537723 2.162448 3.408321 3.792129 3.351359 11 C 3.089491 2.492132 1.386680 2.661922 3.534861 12 H 4.023403 3.456946 2.145993 3.424540 4.341885 13 H 3.672462 4.048230 1.096982 2.607150 4.499611 14 H 2.591548 1.097200 4.027328 3.667582 2.310370 15 H 2.320645 1.098162 2.881701 3.080629 2.843196 16 H 2.730605 2.757493 1.100281 2.346955 3.688528 6 7 8 9 10 6 H 0.000000 7 H 3.106672 0.000000 8 H 2.527329 1.854756 0.000000 9 C 3.421115 3.078438 3.875062 0.000000 10 H 4.282745 3.639494 4.772920 1.102660 0.000000 11 C 3.792699 2.649752 3.313185 1.404850 2.143255 12 H 4.824377 3.092864 4.034693 2.150551 2.418163 13 H 4.166488 2.760239 2.459711 3.444877 4.290977 14 H 2.795674 4.077332 4.569766 2.181206 2.481956 15 H 2.163719 3.835375 3.646122 2.188579 3.111504 16 H 2.849479 3.081729 2.379397 2.757062 3.838835 11 12 13 14 15 11 C 0.000000 12 H 1.102091 0.000000 13 H 2.174563 2.494707 0.000000 14 H 3.457532 4.315515 5.102133 0.000000 15 H 2.856857 3.924754 3.943806 1.860080 0.000000 16 H 2.140231 3.082334 1.866459 3.821781 2.281336 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 -1.605977 0.306395 0.111294 2 6 0 0.032666 1.560188 -0.418814 3 6 0 0.652777 -1.331778 -0.549448 4 6 0 -1.207160 -0.975074 0.392769 5 1 0 -1.741490 1.039002 0.917156 6 1 0 -2.126357 0.533883 -0.829213 7 1 0 -0.841763 -1.200158 1.405586 8 1 0 -1.582264 -1.844051 -0.168320 9 6 0 1.079781 0.933440 0.295537 10 1 0 1.572156 1.506281 1.098830 11 6 0 1.392228 -0.433205 0.204647 12 1 0 2.180701 -0.822733 0.868863 13 1 0 0.792546 -2.415900 -0.457187 14 1 0 -0.327502 2.549694 -0.110588 15 1 0 -0.190499 1.270933 -1.454425 16 1 0 0.198583 -0.976749 -1.486614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2451271 3.9064507 2.4092212 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 141.8415031980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987209 0.001281 -0.009609 -0.159135 Ang= 18.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117880306725 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003779145 -0.009909786 0.001530323 2 6 0.005310365 0.037645836 -0.020628763 3 6 0.010254003 -0.012928842 -0.002895716 4 6 -0.005607394 0.010476901 -0.003480712 5 1 -0.002540416 -0.001673677 -0.002070371 6 1 -0.003584970 -0.001101980 0.000512086 7 1 -0.002122395 0.001305461 -0.000721261 8 1 0.000570247 -0.001515032 0.001510474 9 6 -0.010028261 -0.017652423 0.021125278 10 1 0.000088845 -0.000227298 0.000608677 11 6 0.001966738 -0.006827794 0.004202339 12 1 -0.001378596 -0.001116551 -0.001935127 13 1 0.001074666 -0.000641009 -0.001027086 14 1 0.002076002 0.001223676 -0.000130042 15 1 0.002028513 0.001012386 0.000495714 16 1 -0.001886491 0.001930132 0.002904187 ------------------------------------------------------------------- Cartesian Forces: Max 0.037645836 RMS 0.008444378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037991690 RMS 0.005171489 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09950 -0.00510 0.00608 0.01196 0.01354 Eigenvalues --- 0.01587 0.01674 0.01850 0.02389 0.02848 Eigenvalues --- 0.03264 0.03293 0.03593 0.04094 0.04261 Eigenvalues --- 0.04795 0.05015 0.05144 0.05504 0.06362 Eigenvalues --- 0.07020 0.07397 0.07726 0.10164 0.11235 Eigenvalues --- 0.11875 0.12108 0.13305 0.26464 0.37942 Eigenvalues --- 0.38576 0.38708 0.38723 0.38750 0.40142 Eigenvalues --- 0.40710 0.41659 0.42177 0.42902 0.44660 Eigenvalues --- 0.54240 0.75551 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D23 1 0.66162 0.52922 -0.16766 0.16280 0.16015 D24 D38 D39 R2 R5 1 0.14851 -0.12683 -0.12098 -0.10714 -0.10338 RFO step: Lambda0=1.303657219D-04 Lambda=-8.53726400D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.09110153 RMS(Int)= 0.00522099 Iteration 2 RMS(Cart)= 0.00598110 RMS(Int)= 0.00245964 Iteration 3 RMS(Cart)= 0.00002522 RMS(Int)= 0.00245957 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00245957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02568 0.00475 0.00000 -0.00006 -0.00068 4.02500 R2 2.59137 0.00583 0.00000 0.05031 0.04988 2.64125 R3 2.07396 0.00246 0.00000 0.00705 0.00705 2.08101 R4 2.07621 0.00103 0.00000 0.00129 0.00129 2.07750 R5 2.67218 -0.03799 0.00000 -0.10406 -0.10532 2.56686 R6 2.07341 -0.00082 0.00000 0.00825 0.00825 2.08166 R7 2.07523 0.00055 0.00000 0.00618 0.00618 2.08141 R8 3.99729 0.00031 0.00000 0.01159 0.01007 4.00736 R9 2.62044 -0.00756 0.00000 -0.05315 -0.05005 2.57040 R10 2.07299 -0.00102 0.00000 0.00163 0.00163 2.07463 R11 2.07923 0.00169 0.00000 0.00629 0.00629 2.08552 R12 2.07868 0.00122 0.00000 -0.00039 -0.00039 2.07829 R13 2.07925 -0.00015 0.00000 -0.00383 -0.00383 2.07543 R14 2.08373 -0.00042 0.00000 0.00204 0.00204 2.08577 R15 2.65478 -0.01564 0.00000 -0.01458 -0.01273 2.64205 R16 2.08265 0.00042 0.00000 -0.00045 -0.00045 2.08220 A1 1.95775 -0.00822 0.00000 -0.05059 -0.05403 1.90372 A2 1.45536 0.00480 0.00000 0.01609 0.02089 1.47625 A3 1.60025 0.00497 0.00000 0.10807 0.10606 1.70631 A4 2.10481 0.00039 0.00000 -0.00909 -0.01134 2.09347 A5 2.10244 -0.00091 0.00000 -0.02667 -0.02369 2.07876 A6 2.01736 0.00021 0.00000 0.01170 0.00851 2.02586 A7 1.75486 0.00970 0.00000 0.08392 0.08207 1.83693 A8 1.78071 -0.00432 0.00000 -0.04384 -0.04218 1.73853 A9 1.49405 -0.00020 0.00000 0.02224 0.01911 1.51316 A10 2.09542 -0.00346 0.00000 -0.01860 -0.01592 2.07950 A11 2.10615 0.00069 0.00000 0.03417 0.02935 2.13549 A12 2.02167 0.00087 0.00000 -0.03886 -0.03884 1.98283 A13 1.68844 0.00427 0.00000 0.02170 0.01304 1.70148 A14 1.81442 -0.00445 0.00000 -0.04632 -0.04225 1.77217 A15 1.53281 0.00198 0.00000 0.03308 0.03386 1.56667 A16 2.12554 -0.00164 0.00000 -0.00416 -0.00398 2.12156 A17 2.06488 0.00184 0.00000 0.05518 0.05593 2.12081 A18 2.02987 -0.00075 0.00000 -0.05192 -0.05205 1.97783 A19 1.89851 -0.00771 0.00000 -0.10204 -0.10712 1.79140 A20 2.06784 0.00168 0.00000 -0.00467 -0.00005 2.06779 A21 2.13438 -0.00089 0.00000 -0.03204 -0.03369 2.10068 A22 1.65444 0.00308 0.00000 0.09088 0.08844 1.74288 A23 1.51019 0.00377 0.00000 0.02761 0.03030 1.54049 A24 2.00553 -0.00028 0.00000 0.03567 0.03289 2.03843 A25 2.05830 0.00035 0.00000 0.03104 0.03277 2.09107 A26 2.16903 -0.00157 0.00000 -0.04706 -0.05020 2.11883 A27 2.04115 0.00157 0.00000 0.01887 0.02015 2.06130 A28 2.14953 -0.00217 0.00000 -0.06015 -0.05894 2.09059 A29 2.07171 0.00178 0.00000 0.03884 0.03810 2.10981 A30 2.05325 0.00051 0.00000 0.02209 0.02143 2.07468 D1 -0.49227 -0.00261 0.00000 0.10946 0.11136 -0.38091 D2 -2.65817 -0.00097 0.00000 0.11369 0.11430 -2.54387 D3 1.60921 -0.00175 0.00000 0.14971 0.15098 1.76019 D4 1.60914 -0.00110 0.00000 0.10082 0.10178 1.71092 D5 -0.55675 0.00054 0.00000 0.10504 0.10472 -0.45204 D6 -2.57256 -0.00024 0.00000 0.14106 0.14139 -2.43117 D7 -2.65705 -0.00157 0.00000 0.09986 0.10302 -2.55404 D8 1.46023 0.00007 0.00000 0.10409 0.10596 1.56619 D9 -0.55558 -0.00071 0.00000 0.14011 0.14263 -0.41294 D10 -0.39454 0.00050 0.00000 -0.15615 -0.14754 -0.54208 D11 1.46507 0.00007 0.00000 -0.11308 -0.10928 1.35579 D12 -2.10496 0.00142 0.00000 -0.10708 -0.10343 -2.20839 D13 -2.06195 -0.00048 0.00000 -0.14000 -0.13495 -2.19691 D14 -0.20235 -0.00091 0.00000 -0.09693 -0.09669 -0.29903 D15 2.51081 0.00044 0.00000 -0.09093 -0.09084 2.41997 D16 1.45646 0.00043 0.00000 -0.06805 -0.06366 1.39281 D17 -2.96711 0.00001 0.00000 -0.02498 -0.02539 -2.99250 D18 -0.25396 0.00135 0.00000 -0.01898 -0.01954 -0.27350 D19 -2.02645 0.00246 0.00000 -0.02712 -0.02848 -2.05493 D20 0.92572 0.00484 0.00000 -0.00639 -0.00790 0.91782 D21 -0.09527 0.00239 0.00000 -0.03094 -0.03114 -0.12641 D22 2.85690 0.00477 0.00000 -0.01021 -0.01056 2.84634 D23 2.66619 -0.00323 0.00000 -0.11021 -0.11093 2.55526 D24 -0.66483 -0.00085 0.00000 -0.08948 -0.09035 -0.75518 D25 1.15866 0.00104 0.00000 0.19623 0.19722 1.35589 D26 -0.97534 0.00021 0.00000 0.19204 0.19601 -0.77933 D27 -2.97775 0.00033 0.00000 0.15702 0.15809 -2.81966 D28 -2.94001 -0.00050 0.00000 0.18535 0.18462 -2.75539 D29 1.20918 -0.00133 0.00000 0.18116 0.18340 1.39258 D30 -0.79324 -0.00121 0.00000 0.14613 0.14549 -0.64775 D31 -0.90526 -0.00112 0.00000 0.13645 0.13569 -0.76957 D32 -3.03926 -0.00195 0.00000 0.13226 0.13447 -2.90479 D33 1.24151 -0.00183 0.00000 0.09724 0.09655 1.33807 D34 -0.99508 -0.00570 0.00000 -0.08526 -0.08350 -1.07858 D35 2.00171 -0.00462 0.00000 -0.07662 -0.07672 1.92499 D36 -2.93307 -0.00265 0.00000 -0.04208 -0.03937 -2.97244 D37 0.06372 -0.00156 0.00000 -0.03345 -0.03258 0.03114 D38 0.59594 -0.00089 0.00000 -0.02857 -0.02795 0.56799 D39 -2.69046 0.00020 0.00000 -0.01994 -0.02116 -2.71162 D40 -0.06230 -0.00064 0.00000 0.01772 0.01571 -0.04659 D41 -3.06052 -0.00182 0.00000 0.00777 0.00758 -3.05294 D42 2.89157 0.00160 0.00000 0.03956 0.03738 2.92895 D43 -0.10666 0.00042 0.00000 0.02961 0.02925 -0.07740 Item Value Threshold Converged? Maximum Force 0.037992 0.000450 NO RMS Force 0.005171 0.000300 NO Maximum Displacement 0.277447 0.001800 NO RMS Displacement 0.092511 0.001200 NO Predicted change in Energy=-6.252804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.882283 1.695166 -2.683354 2 6 0 6.007929 1.643905 -2.808407 3 6 0 5.020184 4.231977 -2.551535 4 6 0 3.429560 2.946225 -3.111637 5 1 0 3.924451 0.853566 -3.392312 6 1 0 3.789514 1.427872 -1.621022 7 1 0 3.394522 3.149547 -4.191893 8 1 0 2.765550 3.544572 -2.473464 9 6 0 6.336450 2.609949 -3.704999 10 1 0 6.850213 2.336366 -4.642787 11 6 0 5.867086 3.919896 -3.569127 12 1 0 6.088955 4.649685 -4.364273 13 1 0 4.511204 5.203600 -2.505137 14 1 0 6.150577 0.586581 -3.082565 15 1 0 6.012600 1.822264 -1.721520 16 1 0 5.080929 3.723455 -1.573950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.129939 0.000000 3 C 2.783452 2.782039 0.000000 4 C 1.397688 2.904476 2.120604 0.000000 5 H 1.101223 2.303576 3.649822 2.168622 0.000000 6 H 1.099364 2.525454 3.200533 2.157985 1.866950 7 H 2.151471 3.318267 2.550531 1.099782 2.488310 8 H 2.170587 3.773294 2.358389 1.098268 3.070643 9 C 2.811321 1.358324 2.386212 2.985828 3.000065 10 H 3.613741 2.133985 3.363879 3.797001 3.510336 11 C 3.110219 2.403886 1.360195 2.664369 3.634209 12 H 4.052663 3.385558 2.145406 3.397537 4.476640 13 H 3.568811 3.873447 1.097846 2.575566 4.478187 14 H 2.556070 1.101565 3.853401 3.601764 2.263373 15 H 2.340840 1.101434 2.735056 3.141307 2.844343 16 H 2.604129 2.589931 1.103611 2.386544 3.588892 6 7 8 9 10 6 H 0.000000 7 H 3.119225 0.000000 8 H 2.501116 1.872071 0.000000 9 C 3.496734 3.030375 3.891211 0.000000 10 H 4.395941 3.578599 4.780187 1.103742 0.000000 11 C 3.784389 2.663615 3.310720 1.398115 2.151012 12 H 4.815905 3.088705 3.980132 2.157874 2.451231 13 H 3.944442 2.882925 2.408461 3.390902 4.273352 14 H 2.901464 3.923678 4.536422 2.125086 2.446534 15 H 2.260034 3.836503 3.751679 2.158591 3.082158 16 H 2.634326 3.166539 2.490403 2.712489 3.804226 11 12 13 14 15 11 C 0.000000 12 H 1.101851 0.000000 13 H 2.149043 2.500501 0.000000 14 H 3.380548 4.260915 4.933339 0.000000 15 H 2.799087 3.870954 3.781756 1.843474 0.000000 16 H 2.153453 3.108041 1.839165 3.641435 2.122337 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 -1.524470 0.635750 0.044273 2 6 0 0.403033 1.436227 -0.380710 3 6 0 0.333694 -1.337019 -0.590562 4 6 0 -1.385666 -0.688889 0.468063 5 1 0 -1.582897 1.447137 0.786519 6 1 0 -1.988219 0.839190 -0.931509 7 1 0 -1.053918 -0.877402 1.499532 8 1 0 -1.950606 -1.491475 -0.024776 9 6 0 1.273606 0.660276 0.315742 10 1 0 1.896345 1.109890 1.108389 11 6 0 1.264413 -0.732670 0.195982 12 1 0 1.930433 -1.326617 0.842297 13 1 0 0.197040 -2.426315 -0.585470 14 1 0 0.242772 2.479246 -0.064681 15 1 0 0.173215 1.256888 -1.442868 16 1 0 -0.051828 -0.852593 -1.504161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4987651 3.8152714 2.4824884 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 142.5217536815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993766 -0.002219 0.000343 0.111461 Ang= -12.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.119090573223 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008975336 0.013371045 -0.011780851 2 6 -0.001866466 -0.025836683 0.021144941 3 6 -0.019092907 0.010390021 0.019600713 4 6 0.007443109 -0.018222247 0.009044479 5 1 -0.000217282 0.000904326 0.000738619 6 1 0.000737944 -0.000781606 -0.001054973 7 1 -0.000896346 0.002168470 0.001603867 8 1 0.001384902 0.001550140 0.000088810 9 6 0.007657588 0.015453448 -0.021345926 10 1 -0.001490954 0.000117099 -0.000806770 11 6 0.017291836 -0.001625190 -0.015722303 12 1 -0.001554921 -0.000654195 -0.000955902 13 1 0.000375008 0.002024471 -0.001450948 14 1 0.002104033 -0.000780973 0.001181595 15 1 -0.002261856 0.001779090 0.000123490 16 1 -0.000638351 0.000142785 -0.000408841 ------------------------------------------------------------------- Cartesian Forces: Max 0.025836683 RMS 0.009341358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030170965 RMS 0.004822435 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09923 -0.00692 0.00639 0.01184 0.01338 Eigenvalues --- 0.01664 0.01687 0.01854 0.02398 0.02834 Eigenvalues --- 0.03255 0.03286 0.03614 0.04124 0.04245 Eigenvalues --- 0.04834 0.05080 0.05413 0.05619 0.06382 Eigenvalues --- 0.07014 0.07540 0.07706 0.10206 0.11237 Eigenvalues --- 0.11779 0.12221 0.13489 0.27892 0.38380 Eigenvalues --- 0.38583 0.38708 0.38736 0.38889 0.40191 Eigenvalues --- 0.40747 0.41670 0.42178 0.43018 0.44928 Eigenvalues --- 0.55214 0.75609 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D23 D15 1 0.66209 0.52935 -0.16517 0.16201 0.16194 D24 D38 D39 R5 R2 1 0.14819 -0.12478 -0.12046 -0.11250 -0.10073 RFO step: Lambda0=8.658435804D-07 Lambda=-7.23335418D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.08995379 RMS(Int)= 0.00474448 Iteration 2 RMS(Cart)= 0.00572715 RMS(Int)= 0.00152277 Iteration 3 RMS(Cart)= 0.00001397 RMS(Int)= 0.00152272 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02500 0.00403 0.00000 -0.02951 -0.02935 3.99565 R2 2.64125 -0.01331 0.00000 -0.10186 -0.10206 2.53919 R3 2.08101 -0.00117 0.00000 0.00359 0.00359 2.08460 R4 2.07750 -0.00089 0.00000 0.00498 0.00498 2.08247 R5 2.56686 0.03017 0.00000 0.08889 0.08902 2.65588 R6 2.08166 0.00073 0.00000 -0.00011 -0.00011 2.08154 R7 2.08141 0.00040 0.00000 -0.00225 -0.00225 2.07916 R8 4.00736 0.00020 0.00000 0.00935 0.00881 4.01617 R9 2.57040 0.02512 0.00000 0.13660 0.13684 2.70724 R10 2.07463 0.00156 0.00000 -0.00094 -0.00094 2.07369 R11 2.08552 -0.00046 0.00000 -0.00604 -0.00604 2.07948 R12 2.07829 -0.00115 0.00000 0.00306 0.00306 2.08134 R13 2.07543 0.00006 0.00000 0.00390 0.00390 2.07933 R14 2.08577 -0.00004 0.00000 -0.00398 -0.00398 2.08179 R15 2.64205 0.00529 0.00000 0.00220 0.00259 2.64464 R16 2.08220 -0.00006 0.00000 -0.00670 -0.00670 2.07549 A1 1.90372 0.00470 0.00000 0.00122 -0.00317 1.90055 A2 1.47625 -0.00198 0.00000 0.01476 0.01628 1.49252 A3 1.70631 -0.00208 0.00000 0.00888 0.01045 1.71676 A4 2.09347 0.00151 0.00000 0.04493 0.04545 2.13892 A5 2.07876 -0.00166 0.00000 0.00071 0.00086 2.07962 A6 2.02586 -0.00015 0.00000 -0.05937 -0.05969 1.96618 A7 1.83693 -0.00620 0.00000 -0.05134 -0.05446 1.78248 A8 1.73853 0.00431 0.00000 0.07276 0.07429 1.81282 A9 1.51316 0.00040 0.00000 0.02296 0.02341 1.53657 A10 2.07950 -0.00030 0.00000 -0.02353 -0.02260 2.05690 A11 2.13549 0.00128 0.00000 0.00216 0.00295 2.13844 A12 1.98283 -0.00006 0.00000 0.00586 0.00392 1.98675 A13 1.70148 -0.00383 0.00000 -0.10980 -0.11058 1.59091 A14 1.77217 0.00365 0.00000 0.06515 0.06483 1.83700 A15 1.56667 -0.00044 0.00000 0.08071 0.07831 1.64498 A16 2.12156 0.00025 0.00000 -0.02306 -0.02140 2.10016 A17 2.12081 -0.00025 0.00000 -0.00364 -0.00121 2.11960 A18 1.97783 0.00033 0.00000 0.01805 0.01376 1.99159 A19 1.79140 0.00776 0.00000 -0.01569 -0.02093 1.77047 A20 2.06779 -0.00069 0.00000 0.01470 0.01538 2.08317 A21 2.10068 0.00101 0.00000 0.04466 0.04378 2.14446 A22 1.74288 -0.00302 0.00000 0.02592 0.02808 1.77096 A23 1.54049 -0.00470 0.00000 -0.04722 -0.04358 1.49691 A24 2.03843 -0.00046 0.00000 -0.04534 -0.04559 1.99284 A25 2.09107 0.00011 0.00000 -0.00464 -0.00494 2.08613 A26 2.11883 0.00011 0.00000 -0.00245 -0.00217 2.11666 A27 2.06130 -0.00046 0.00000 0.00730 0.00713 2.06843 A28 2.09059 -0.00037 0.00000 -0.01815 -0.01907 2.07152 A29 2.10981 0.00029 0.00000 -0.00822 -0.00900 2.10081 A30 2.07468 -0.00015 0.00000 0.01626 0.01455 2.08923 D1 -0.38091 -0.00273 0.00000 0.08504 0.08351 -0.29740 D2 -2.54387 -0.00191 0.00000 0.09878 0.09899 -2.44487 D3 1.76019 -0.00195 0.00000 0.08842 0.08708 1.84727 D4 1.71092 -0.00140 0.00000 0.13794 0.13719 1.84811 D5 -0.45204 -0.00057 0.00000 0.15168 0.15267 -0.29936 D6 -2.43117 -0.00061 0.00000 0.14132 0.14076 -2.29040 D7 -2.55404 -0.00168 0.00000 0.07919 0.07844 -2.47560 D8 1.56619 -0.00085 0.00000 0.09293 0.09392 1.66011 D9 -0.41294 -0.00089 0.00000 0.08257 0.08201 -0.33093 D10 -0.54208 -0.00037 0.00000 -0.15352 -0.15311 -0.69519 D11 1.35579 0.00071 0.00000 -0.12608 -0.12626 1.22953 D12 -2.20839 0.00021 0.00000 -0.10021 -0.09870 -2.30709 D13 -2.19691 -0.00141 0.00000 -0.19004 -0.18979 -2.38670 D14 -0.29903 -0.00033 0.00000 -0.16259 -0.16295 -0.46198 D15 2.41997 -0.00083 0.00000 -0.13673 -0.13538 2.28459 D16 1.39281 -0.00060 0.00000 -0.14082 -0.14148 1.25133 D17 -2.99250 0.00048 0.00000 -0.11338 -0.11463 -3.10714 D18 -0.27350 -0.00001 0.00000 -0.08751 -0.08707 -0.36057 D19 -2.05493 -0.00023 0.00000 0.01745 0.01706 -2.03787 D20 0.91782 -0.00193 0.00000 0.01958 0.01782 0.93564 D21 -0.12641 0.00068 0.00000 0.06078 0.06084 -0.06557 D22 2.84634 -0.00102 0.00000 0.06292 0.06160 2.90794 D23 2.55526 0.00297 0.00000 0.02258 0.02359 2.57885 D24 -0.75518 0.00127 0.00000 0.02471 0.02435 -0.73082 D25 1.35589 -0.00103 0.00000 0.15248 0.15171 1.50760 D26 -0.77933 -0.00185 0.00000 0.13230 0.13205 -0.64728 D27 -2.81966 -0.00037 0.00000 0.18545 0.18560 -2.63406 D28 -2.75539 -0.00096 0.00000 0.11038 0.10804 -2.64735 D29 1.39258 -0.00178 0.00000 0.09020 0.08838 1.48096 D30 -0.64775 -0.00030 0.00000 0.14335 0.14193 -0.50582 D31 -0.76957 -0.00041 0.00000 0.15230 0.15400 -0.61557 D32 -2.90479 -0.00123 0.00000 0.13211 0.13434 -2.77045 D33 1.33807 0.00024 0.00000 0.18527 0.18789 1.52596 D34 -1.07858 0.00367 0.00000 -0.02300 -0.01944 -1.09802 D35 1.92499 0.00175 0.00000 -0.10726 -0.10397 1.82103 D36 -2.97244 0.00177 0.00000 -0.01879 -0.01854 -2.99098 D37 0.03114 -0.00015 0.00000 -0.10306 -0.10307 -0.07193 D38 0.56799 0.00071 0.00000 0.00351 0.00414 0.57213 D39 -2.71162 -0.00121 0.00000 -0.08076 -0.08039 -2.79201 D40 -0.04659 0.00093 0.00000 -0.01277 -0.01173 -0.05832 D41 -3.05294 0.00278 0.00000 0.07166 0.07406 -2.97888 D42 2.92895 -0.00069 0.00000 -0.01178 -0.01210 2.91685 D43 -0.07740 0.00116 0.00000 0.07266 0.07370 -0.00370 Item Value Threshold Converged? Maximum Force 0.030171 0.000450 NO RMS Force 0.004822 0.000300 NO Maximum Displacement 0.371049 0.001800 NO RMS Displacement 0.091443 0.001200 NO Predicted change in Energy=-5.791207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.891828 1.740045 -2.677966 2 6 0 5.998407 1.613655 -2.808638 3 6 0 5.000537 4.224532 -2.447376 4 6 0 3.494392 2.919161 -3.185129 5 1 0 3.885885 0.807928 -3.267886 6 1 0 3.787157 1.558333 -1.596105 7 1 0 3.567054 3.092157 -4.270428 8 1 0 2.782624 3.581406 -2.669815 9 6 0 6.297179 2.619809 -3.743320 10 1 0 6.759181 2.347142 -4.705508 11 6 0 5.843606 3.932112 -3.568130 12 1 0 5.957727 4.660611 -4.382095 13 1 0 4.515328 5.204881 -2.359810 14 1 0 6.182459 0.567927 -3.101712 15 1 0 6.038249 1.784542 -1.722477 16 1 0 5.110394 3.690385 -1.491587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114409 0.000000 3 C 2.730400 2.818321 0.000000 4 C 1.343683 2.848891 2.125264 0.000000 5 H 1.103124 2.307130 3.686308 2.148818 0.000000 6 H 1.101997 2.522484 3.050503 2.112477 1.835132 7 H 2.114148 3.199105 2.580827 1.101400 2.514845 8 H 2.149653 3.772608 2.319963 1.100332 3.044183 9 C 2.773929 1.405433 2.436368 2.873466 3.053406 10 H 3.563875 2.171381 3.422949 3.646588 3.562550 11 C 3.067082 2.444593 1.432607 2.586807 3.699100 12 H 3.962537 3.429484 2.202161 3.245519 4.514106 13 H 3.534836 3.911249 1.097351 2.635901 4.533651 14 H 2.607760 1.101505 3.898186 3.572249 2.315052 15 H 2.349907 1.100243 2.748796 3.146096 2.823957 16 H 2.587706 2.614575 1.100416 2.464616 3.600447 6 7 8 9 10 6 H 0.000000 7 H 3.090803 0.000000 8 H 2.500952 1.848420 0.000000 9 C 3.469507 2.820379 3.798576 0.000000 10 H 4.373046 3.306663 4.634701 1.101634 0.000000 11 C 3.708463 2.526151 3.209295 1.399486 2.155003 12 H 4.700770 2.861439 3.765351 2.165210 2.469628 13 H 3.796154 3.002214 2.394585 3.430989 4.324794 14 H 2.997538 3.818112 4.563602 2.152915 2.463813 15 H 2.265956 3.782686 3.837351 2.201936 3.120053 16 H 2.511478 3.234460 2.611246 2.761322 3.853841 11 12 13 14 15 11 C 0.000000 12 H 1.098305 0.000000 13 H 2.200976 2.542908 0.000000 14 H 3.413226 4.294176 4.983080 0.000000 15 H 2.838376 3.918141 3.797920 1.844786 0.000000 16 H 2.215415 3.164546 1.844346 3.673087 2.132244 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 -1.546494 0.465845 0.031840 2 6 0 0.254796 1.482101 -0.407822 3 6 0 0.398055 -1.321136 -0.661352 4 6 0 -1.251419 -0.739915 0.546192 5 1 0 -1.783530 1.338676 0.663395 6 1 0 -2.011375 0.524853 -0.965558 7 1 0 -0.816914 -0.804450 1.556203 8 1 0 -1.727652 -1.669537 0.200166 9 6 0 1.195444 0.752321 0.339067 10 1 0 1.743746 1.248930 1.155365 11 6 0 1.310638 -0.635929 0.204701 12 1 0 1.941220 -1.200027 0.905010 13 1 0 0.369653 -2.417955 -0.680300 14 1 0 0.052077 2.521622 -0.105144 15 1 0 0.062624 1.283645 -1.472820 16 1 0 0.004027 -0.845481 -1.572072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3883239 3.8937241 2.5614581 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 142.6119208198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999065 0.006269 -0.006149 -0.042335 Ang= 4.96 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) = 0.125795865899 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015949006 -0.053744588 0.018238913 2 6 0.002325294 0.012173420 -0.011729747 3 6 0.022056840 -0.009776888 -0.041723164 4 6 -0.011133133 0.051884501 -0.012192710 5 1 0.001406644 0.001576665 -0.002795113 6 1 -0.000229268 -0.001100928 0.001533229 7 1 -0.001789127 0.001495345 -0.001212986 8 1 -0.000279342 0.000343901 0.001977814 9 6 -0.005871818 -0.000387382 0.014369373 10 1 -0.000775528 -0.000549366 0.000984319 11 6 -0.021910416 -0.005536385 0.036873576 12 1 0.000656882 0.000836706 0.002499716 13 1 0.000459649 -0.000463172 -0.003001695 14 1 -0.001011031 0.000757006 0.000594953 15 1 -0.000222441 0.002796176 -0.001458893 16 1 0.000367790 -0.000305010 -0.002957586 ------------------------------------------------------------------- Cartesian Forces: Max 0.053744588 RMS 0.015297211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051175228 RMS 0.008062481 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09914 -0.01753 0.00621 0.01281 0.01401 Eigenvalues --- 0.01626 0.01672 0.01847 0.02387 0.02903 Eigenvalues --- 0.03278 0.03370 0.03610 0.04179 0.04465 Eigenvalues --- 0.04770 0.05162 0.05440 0.05670 0.06397 Eigenvalues --- 0.07004 0.07468 0.07776 0.10010 0.11186 Eigenvalues --- 0.11713 0.12170 0.13494 0.33296 0.38498 Eigenvalues --- 0.38618 0.38707 0.38736 0.38985 0.40181 Eigenvalues --- 0.40836 0.41668 0.42177 0.43700 0.45084 Eigenvalues --- 0.55639 0.75317 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D23 D17 1 0.66059 0.52554 0.17615 0.16032 -0.15329 D24 D38 D13 R5 D39 1 0.14809 -0.12483 0.12146 -0.11641 -0.11204 RFO step: Lambda0=2.972154005D-04 Lambda=-2.27850042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.06250818 RMS(Int)= 0.00245620 Iteration 2 RMS(Cart)= 0.00261024 RMS(Int)= 0.00057088 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00057086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99565 -0.00478 0.00000 0.09184 0.09221 4.08787 R2 2.53919 0.05118 0.00000 0.17353 0.17356 2.71275 R3 2.08460 0.00015 0.00000 -0.01010 -0.01010 2.07450 R4 2.08247 0.00171 0.00000 -0.00419 -0.00419 2.07828 R5 2.65588 -0.01667 0.00000 -0.01282 -0.01259 2.64329 R6 2.08154 -0.00105 0.00000 -0.00408 -0.00408 2.07746 R7 2.07916 -0.00101 0.00000 -0.00370 -0.00370 2.07546 R8 4.01617 -0.00708 0.00000 -0.08562 -0.08562 3.93055 R9 2.70724 -0.04544 0.00000 -0.13661 -0.13717 2.57007 R10 2.07369 -0.00086 0.00000 0.00292 0.00292 2.07662 R11 2.07948 -0.00238 0.00000 0.00319 0.00319 2.08268 R12 2.08134 0.00131 0.00000 -0.00002 -0.00002 2.08133 R13 2.07933 0.00131 0.00000 -0.00443 -0.00443 2.07490 R14 2.08179 -0.00105 0.00000 0.00070 0.00070 2.08248 R15 2.64464 -0.00754 0.00000 0.00133 0.00103 2.64567 R16 2.07549 -0.00123 0.00000 0.00601 0.00601 2.08150 A1 1.90055 -0.01101 0.00000 -0.05887 -0.05961 1.84094 A2 1.49252 0.00742 0.00000 0.05501 0.05532 1.54785 A3 1.71676 0.00138 0.00000 -0.00089 -0.00246 1.71430 A4 2.13892 -0.00244 0.00000 0.01020 0.01182 2.15074 A5 2.07962 0.00389 0.00000 -0.02230 -0.02387 2.05575 A6 1.96618 -0.00010 0.00000 0.02018 0.01995 1.98613 A7 1.78248 0.00460 0.00000 -0.02206 -0.02199 1.76049 A8 1.81282 -0.00304 0.00000 0.04758 0.04791 1.86073 A9 1.53657 -0.00107 0.00000 -0.05634 -0.05756 1.47901 A10 2.05690 0.00141 0.00000 -0.00249 -0.00295 2.05395 A11 2.13844 -0.00314 0.00000 -0.01421 -0.01521 2.12323 A12 1.98675 0.00118 0.00000 0.03229 0.03311 2.01986 A13 1.59091 0.00571 0.00000 -0.00121 -0.00232 1.58858 A14 1.83700 -0.00414 0.00000 -0.00539 -0.00462 1.83238 A15 1.64498 -0.00079 0.00000 -0.01213 -0.01243 1.63255 A16 2.10016 0.00079 0.00000 0.03227 0.03233 2.13250 A17 2.11960 -0.00345 0.00000 -0.03269 -0.03259 2.08701 A18 1.99159 0.00206 0.00000 0.00619 0.00610 1.99769 A19 1.77047 -0.00233 0.00000 0.00593 0.00432 1.77480 A20 2.08317 -0.00063 0.00000 -0.02764 -0.02731 2.05586 A21 2.14446 0.00145 0.00000 0.02173 0.02158 2.16604 A22 1.77096 -0.00207 0.00000 -0.00604 -0.00543 1.76554 A23 1.49691 0.00411 0.00000 0.00764 0.00800 1.50491 A24 1.99284 -0.00059 0.00000 0.00471 0.00466 1.99750 A25 2.08613 -0.00271 0.00000 -0.02042 -0.02087 2.06526 A26 2.11666 0.00435 0.00000 0.03336 0.03425 2.15091 A27 2.06843 -0.00134 0.00000 -0.01495 -0.01550 2.05293 A28 2.07152 0.00610 0.00000 0.03685 0.03655 2.10807 A29 2.10081 -0.00478 0.00000 -0.01664 -0.01681 2.08399 A30 2.08923 -0.00088 0.00000 -0.02821 -0.02846 2.06077 D1 -0.29740 0.00300 0.00000 0.08141 0.08041 -0.21698 D2 -2.44487 0.00070 0.00000 0.07392 0.07361 -2.37127 D3 1.84727 -0.00002 0.00000 0.05148 0.05215 1.89942 D4 1.84811 0.00164 0.00000 0.10436 0.10297 1.95109 D5 -0.29936 -0.00066 0.00000 0.09686 0.09616 -0.20320 D6 -2.29040 -0.00138 0.00000 0.07443 0.07470 -2.21570 D7 -2.47560 0.00245 0.00000 0.13175 0.13070 -2.34490 D8 1.66011 0.00015 0.00000 0.12426 0.12389 1.78400 D9 -0.33093 -0.00057 0.00000 0.10182 0.10243 -0.22850 D10 -0.69519 0.00688 0.00000 -0.05400 -0.05461 -0.74979 D11 1.22953 0.00251 0.00000 -0.06909 -0.06967 1.15986 D12 -2.30709 0.00309 0.00000 -0.07212 -0.07243 -2.37952 D13 -2.38670 0.00610 0.00000 -0.08728 -0.08743 -2.47413 D14 -0.46198 0.00173 0.00000 -0.10237 -0.10249 -0.56447 D15 2.28459 0.00230 0.00000 -0.10540 -0.10525 2.17933 D16 1.25133 0.00286 0.00000 -0.11150 -0.11130 1.14003 D17 -3.10714 -0.00151 0.00000 -0.12659 -0.12636 3.04969 D18 -0.36057 -0.00094 0.00000 -0.12962 -0.12912 -0.48969 D19 -2.03787 -0.00004 0.00000 -0.01061 -0.01079 -2.04866 D20 0.93564 0.00182 0.00000 -0.02622 -0.02678 0.90886 D21 -0.06557 -0.00005 0.00000 0.03163 0.03160 -0.03397 D22 2.90794 0.00182 0.00000 0.01603 0.01561 2.92355 D23 2.57885 -0.00091 0.00000 0.07652 0.07616 2.65501 D24 -0.73082 0.00095 0.00000 0.06092 0.06017 -0.67065 D25 1.50760 -0.00513 0.00000 0.03444 0.03464 1.54224 D26 -0.64728 -0.00278 0.00000 0.06455 0.06470 -0.58258 D27 -2.63406 -0.00295 0.00000 0.05835 0.05851 -2.57555 D28 -2.64735 -0.00318 0.00000 0.06702 0.06705 -2.58030 D29 1.48096 -0.00084 0.00000 0.09712 0.09710 1.57806 D30 -0.50582 -0.00100 0.00000 0.09093 0.09091 -0.41491 D31 -0.61557 -0.00218 0.00000 0.06826 0.06836 -0.54722 D32 -2.77045 0.00017 0.00000 0.09837 0.09841 -2.67203 D33 1.52596 0.00000 0.00000 0.09217 0.09222 1.61818 D34 -1.09802 -0.00354 0.00000 -0.00654 -0.00560 -1.10362 D35 1.82103 -0.00142 0.00000 -0.05061 -0.05022 1.77080 D36 -2.99098 -0.00239 0.00000 -0.00641 -0.00580 -2.99678 D37 -0.07193 -0.00028 0.00000 -0.05048 -0.05042 -0.12235 D38 0.57213 -0.00123 0.00000 -0.02420 -0.02380 0.54833 D39 -2.79201 0.00089 0.00000 -0.06827 -0.06842 -2.86043 D40 -0.05832 -0.00167 0.00000 -0.02517 -0.02518 -0.08350 D41 -2.97888 -0.00325 0.00000 0.01717 0.01749 -2.96138 D42 2.91685 0.00004 0.00000 -0.04120 -0.04161 2.87524 D43 -0.00370 -0.00154 0.00000 0.00114 0.00106 -0.00264 Item Value Threshold Converged? Maximum Force 0.051175 0.000450 NO RMS Force 0.008062 0.000300 NO Maximum Displacement 0.197741 0.001800 NO RMS Displacement 0.062738 0.001200 NO Predicted change in Energy=-1.367712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.882969 1.705457 -2.633558 2 6 0 6.033510 1.579231 -2.830283 3 6 0 4.992768 4.222662 -2.464006 4 6 0 3.518039 2.964694 -3.218263 5 1 0 3.803410 0.749105 -3.166641 6 1 0 3.819245 1.610426 -1.539748 7 1 0 3.665626 3.089413 -4.302572 8 1 0 2.796830 3.663599 -2.774455 9 6 0 6.279379 2.631830 -3.718053 10 1 0 6.715323 2.395028 -4.702068 11 6 0 5.809161 3.934473 -3.512866 12 1 0 5.900494 4.655001 -4.340976 13 1 0 4.503491 5.200522 -2.354579 14 1 0 6.258438 0.559112 -3.172814 15 1 0 6.040584 1.729297 -1.742321 16 1 0 5.092741 3.654775 -1.524781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.163207 0.000000 3 C 2.756216 2.864443 0.000000 4 C 1.435525 2.897867 2.079955 0.000000 5 H 1.097777 2.403246 3.738163 2.234487 0.000000 6 H 1.099779 2.563089 3.009184 2.177655 1.840898 7 H 2.179032 3.170988 2.534932 1.101391 2.605065 8 H 2.243629 3.850170 2.287153 1.097987 3.108261 9 C 2.788742 1.398769 2.399739 2.825878 3.158976 10 H 3.574419 2.152667 3.363980 3.570550 3.680467 11 C 3.074397 2.462401 1.360021 2.505295 3.780143 12 H 3.960492 3.429322 2.129295 3.129491 4.586158 13 H 3.560668 3.959925 1.098898 2.591523 4.578719 14 H 2.692166 1.099346 3.940295 3.646735 2.462376 15 H 2.334561 1.098285 2.799217 3.172987 2.827439 16 H 2.548093 2.626264 1.102104 2.413251 3.577847 6 7 8 9 10 6 H 0.000000 7 H 3.137547 0.000000 8 H 2.604871 1.849226 0.000000 9 C 3.441009 2.717122 3.752742 0.000000 10 H 4.359259 3.153161 4.547478 1.102002 0.000000 11 C 3.640626 2.435674 3.113320 1.400031 2.145978 12 H 4.631189 2.728952 3.615189 2.150536 2.429364 13 H 3.744453 2.992236 2.334763 3.407494 4.274775 14 H 3.117985 3.794924 4.666825 2.143335 2.432683 15 H 2.233722 3.747696 3.915197 2.185202 3.107825 16 H 2.408605 3.173706 2.613994 2.695361 3.783502 11 12 13 14 15 11 C 0.000000 12 H 1.101484 0.000000 13 H 2.156219 2.488973 0.000000 14 H 3.422067 4.274228 5.029118 0.000000 15 H 2.837462 3.915658 3.845376 1.860941 0.000000 16 H 2.131659 3.095783 1.850706 3.695672 2.157127 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 -1.640723 0.196314 0.003766 2 6 0 -0.002636 1.560388 -0.364253 3 6 0 0.630725 -1.217673 -0.657967 4 6 0 -1.039691 -0.983194 0.558972 5 1 0 -2.117238 0.973500 0.615346 6 1 0 -2.030744 0.138278 -1.022893 7 1 0 -0.570215 -0.901565 1.551943 8 1 0 -1.307149 -2.006882 0.265538 9 6 0 1.029223 0.928963 0.337976 10 1 0 1.485498 1.461495 1.188052 11 6 0 1.367797 -0.417571 0.158255 12 1 0 2.072300 -0.874529 0.871089 13 1 0 0.791337 -2.303322 -0.714051 14 1 0 -0.330882 2.548304 -0.010930 15 1 0 -0.194408 1.345125 -1.424025 16 1 0 0.133333 -0.783772 -1.540558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3033097 3.9826992 2.5530803 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 142.6589982212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995885 -0.008482 -0.001183 -0.090217 Ang= -10.40 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) = 0.128598366256 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005287929 0.037087376 -0.018293269 2 6 -0.008091484 0.016440733 -0.007197103 3 6 -0.022857869 0.000713787 0.023195178 4 6 0.013373188 -0.035435907 0.023197257 5 1 0.003146091 0.005243387 -0.004867219 6 1 -0.002355341 0.000288224 -0.000655496 7 1 -0.004081862 -0.002366608 0.000032691 8 1 -0.000920230 -0.005160426 0.004023238 9 6 0.000649266 -0.005449697 0.005789961 10 1 0.000818625 0.000092549 0.000156337 11 6 0.023818509 -0.015533328 -0.029153414 12 1 0.004014733 0.001535010 -0.000201058 13 1 0.000282198 0.000314464 -0.001553595 14 1 -0.002791882 -0.000358184 0.001954959 15 1 0.001582886 0.000274600 0.000354033 16 1 -0.001298900 0.002314020 0.003217499 ------------------------------------------------------------------- Cartesian Forces: Max 0.037087376 RMS 0.012134840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049794315 RMS 0.007333895 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09897 -0.01943 0.00634 0.01337 0.01367 Eigenvalues --- 0.01616 0.01723 0.01851 0.02406 0.02880 Eigenvalues --- 0.03274 0.03499 0.03614 0.04183 0.04397 Eigenvalues --- 0.04739 0.05172 0.05458 0.05623 0.06385 Eigenvalues --- 0.06998 0.07476 0.07963 0.10230 0.11148 Eigenvalues --- 0.11889 0.12515 0.13446 0.38214 0.38579 Eigenvalues --- 0.38701 0.38730 0.38841 0.39870 0.40284 Eigenvalues --- 0.41227 0.41690 0.42176 0.44955 0.51203 Eigenvalues --- 0.55881 0.75175 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D23 D17 1 -0.65988 -0.52329 -0.17303 -0.16241 0.15721 D24 D38 D13 R5 R2 1 -0.14907 0.12266 -0.12124 0.11950 0.11343 RFO step: Lambda0=4.296737753D-05 Lambda=-1.94436157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.09234796 RMS(Int)= 0.00424927 Iteration 2 RMS(Cart)= 0.00456824 RMS(Int)= 0.00173675 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00173674 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00173674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08787 -0.00478 0.00000 0.02363 0.02349 4.11136 R2 2.71275 -0.04979 0.00000 -0.10987 -0.11036 2.60239 R3 2.07450 -0.00243 0.00000 -0.00695 -0.00695 2.06755 R4 2.07828 -0.00054 0.00000 0.00319 0.00319 2.08147 R5 2.64329 -0.01406 0.00000 -0.04883 -0.04876 2.59453 R6 2.07746 -0.00085 0.00000 -0.00173 -0.00173 2.07573 R7 2.07546 0.00040 0.00000 0.00184 0.00184 2.07730 R8 3.93055 0.00018 0.00000 -0.03764 -0.04011 3.89043 R9 2.57007 0.03654 0.00000 0.10048 0.10248 2.67255 R10 2.07662 0.00000 0.00000 -0.00509 -0.00509 2.07153 R11 2.08268 0.00143 0.00000 0.00488 0.00488 2.08755 R12 2.08133 -0.00085 0.00000 0.00617 0.00617 2.08750 R13 2.07490 -0.00105 0.00000 0.00029 0.00029 2.07518 R14 2.08248 0.00016 0.00000 0.00059 0.00059 2.08307 R15 2.64567 -0.01166 0.00000 -0.01399 -0.01176 2.63392 R16 2.08150 0.00149 0.00000 -0.00381 -0.00381 2.07769 A1 1.84094 0.00748 0.00000 0.00573 0.00358 1.84452 A2 1.54785 -0.00464 0.00000 -0.00130 0.00136 1.54921 A3 1.71430 -0.00129 0.00000 -0.04151 -0.04298 1.67132 A4 2.15074 -0.00044 0.00000 0.00700 0.00465 2.15538 A5 2.05575 -0.00315 0.00000 -0.02225 -0.02010 2.03565 A6 1.98613 0.00286 0.00000 0.03321 0.03281 2.01894 A7 1.76049 0.00778 0.00000 0.10150 0.09996 1.86045 A8 1.86073 -0.00333 0.00000 -0.02103 -0.02355 1.83718 A9 1.47901 -0.00326 0.00000 -0.11383 -0.11168 1.36733 A10 2.05395 -0.00276 0.00000 -0.00254 -0.00072 2.05322 A11 2.12323 0.00230 0.00000 0.01166 0.01263 2.13586 A12 2.01986 -0.00003 0.00000 0.00246 -0.00076 2.01909 A13 1.58858 0.00503 0.00000 0.11466 0.11215 1.70073 A14 1.83238 0.00019 0.00000 -0.00573 -0.00779 1.82460 A15 1.63255 -0.00332 0.00000 -0.06917 -0.06643 1.56612 A16 2.13250 -0.00068 0.00000 0.01903 0.01748 2.14997 A17 2.08701 0.00012 0.00000 -0.04592 -0.04436 2.04265 A18 1.99769 -0.00028 0.00000 0.00699 0.00568 2.00337 A19 1.77480 -0.00309 0.00000 -0.04794 -0.04810 1.72669 A20 2.05586 -0.00065 0.00000 -0.04180 -0.04259 2.01327 A21 2.16604 -0.00210 0.00000 0.01326 0.01468 2.18072 A22 1.76554 0.00301 0.00000 0.01380 0.01007 1.77561 A23 1.50491 0.00298 0.00000 0.07149 0.07307 1.57798 A24 1.99750 0.00180 0.00000 0.01821 0.01698 2.01448 A25 2.06526 0.00306 0.00000 0.01201 0.01254 2.07779 A26 2.15091 -0.00596 0.00000 -0.02475 -0.02758 2.12333 A27 2.05293 0.00256 0.00000 0.00511 0.00650 2.05943 A28 2.10807 -0.00736 0.00000 -0.03318 -0.03335 2.07473 A29 2.08399 0.00530 0.00000 0.00719 0.00722 2.09121 A30 2.06077 0.00184 0.00000 0.01673 0.01636 2.07713 D1 -0.21698 -0.00344 0.00000 0.11131 0.11654 -0.10044 D2 -2.37127 -0.00267 0.00000 0.07401 0.07747 -2.29380 D3 1.89942 -0.00158 0.00000 0.10488 0.10499 2.00440 D4 1.95109 -0.00418 0.00000 0.11917 0.12245 2.07354 D5 -0.20320 -0.00341 0.00000 0.08186 0.08338 -0.11982 D6 -2.21570 -0.00232 0.00000 0.11273 0.11090 -2.10480 D7 -2.34490 -0.00203 0.00000 0.15095 0.15432 -2.19058 D8 1.78400 -0.00126 0.00000 0.11364 0.11525 1.89925 D9 -0.22850 -0.00016 0.00000 0.14451 0.14277 -0.08573 D10 -0.74979 -0.00025 0.00000 -0.05915 -0.05621 -0.80601 D11 1.15986 0.00114 0.00000 -0.08979 -0.08799 1.07188 D12 -2.37952 -0.00128 0.00000 -0.11745 -0.11627 -2.49578 D13 -2.47413 0.00045 0.00000 -0.06423 -0.06227 -2.53640 D14 -0.56447 0.00185 0.00000 -0.09488 -0.09404 -0.65851 D15 2.17933 -0.00057 0.00000 -0.12254 -0.12232 2.05701 D16 1.14003 0.00153 0.00000 -0.11656 -0.11489 1.02513 D17 3.04969 0.00293 0.00000 -0.14720 -0.14667 2.90302 D18 -0.48969 0.00051 0.00000 -0.17486 -0.17495 -0.66464 D19 -2.04866 -0.00062 0.00000 -0.05203 -0.05038 -2.09904 D20 0.90886 -0.00255 0.00000 -0.10064 -0.09785 0.81101 D21 -0.03397 -0.00073 0.00000 -0.01064 -0.00934 -0.04331 D22 2.92355 -0.00266 0.00000 -0.05925 -0.05681 2.86674 D23 2.65501 -0.00201 0.00000 0.01852 0.01908 2.67408 D24 -0.67065 -0.00394 0.00000 -0.03008 -0.02840 -0.69905 D25 1.54224 -0.00156 0.00000 0.01224 0.01010 1.55234 D26 -0.58258 -0.00084 0.00000 0.06971 0.06879 -0.51379 D27 -2.57555 -0.00328 0.00000 0.03758 0.03544 -2.54012 D28 -2.58030 -0.00056 0.00000 0.06946 0.06896 -2.51135 D29 1.57806 0.00016 0.00000 0.12693 0.12764 1.70570 D30 -0.41491 -0.00228 0.00000 0.09480 0.09429 -0.32062 D31 -0.54722 -0.00191 0.00000 0.05285 0.05324 -0.49398 D32 -2.67203 -0.00119 0.00000 0.11032 0.11192 -2.56011 D33 1.61818 -0.00363 0.00000 0.07819 0.07857 1.69675 D34 -1.10362 0.00410 0.00000 0.06625 0.06694 -1.03668 D35 1.77080 0.00343 0.00000 0.02893 0.03081 1.80161 D36 -2.99678 0.00066 0.00000 -0.00797 -0.00918 -3.00596 D37 -0.12235 -0.00001 0.00000 -0.04529 -0.04532 -0.16767 D38 0.54833 0.00316 0.00000 0.04911 0.04722 0.59555 D39 -2.86043 0.00249 0.00000 0.01178 0.01108 -2.84935 D40 -0.08350 0.00065 0.00000 -0.02110 -0.02014 -0.10364 D41 -2.96138 0.00077 0.00000 0.01704 0.01698 -2.94440 D42 2.87524 -0.00121 0.00000 -0.06867 -0.06649 2.80875 D43 -0.00264 -0.00109 0.00000 -0.03054 -0.02937 -0.03201 Item Value Threshold Converged? Maximum Force 0.049794 0.000450 NO RMS Force 0.007334 0.000300 NO Maximum Displacement 0.310619 0.001800 NO RMS Displacement 0.091710 0.001200 NO Predicted change in Energy=-1.034958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.867699 1.760475 -2.579713 2 6 0 6.014414 1.614416 -2.901711 3 6 0 4.955741 4.173302 -2.481414 4 6 0 3.477837 2.929742 -3.193961 5 1 0 3.755957 0.772380 -3.036040 6 1 0 3.921652 1.774798 -1.479662 7 1 0 3.653818 2.973042 -4.283649 8 1 0 2.707730 3.613792 -2.813279 9 6 0 6.357759 2.651886 -3.732859 10 1 0 6.823055 2.426314 -4.706363 11 6 0 5.897110 3.948818 -3.512693 12 1 0 6.038964 4.705501 -4.297639 13 1 0 4.454369 5.135622 -2.325746 14 1 0 6.183223 0.592093 -3.266280 15 1 0 5.960834 1.728058 -1.809654 16 1 0 5.041845 3.544388 -1.577323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.175639 0.000000 3 C 2.648629 2.800953 0.000000 4 C 1.377127 2.872232 2.058730 0.000000 5 H 1.094099 2.414063 3.648749 2.180941 0.000000 6 H 1.101467 2.535270 2.797440 2.114164 1.858658 7 H 2.102251 3.054182 2.526594 1.104655 2.531773 8 H 2.198833 3.865163 2.340244 1.098139 3.036779 9 C 2.885266 1.372967 2.417949 2.943054 3.284429 10 H 3.701366 2.137720 3.389577 3.705575 3.864268 11 C 3.126948 2.415883 1.414251 2.644426 3.860245 12 H 4.042132 3.391758 2.180660 3.306175 4.719448 13 H 3.435156 3.894145 1.096205 2.563849 4.475509 14 H 2.682936 1.098431 3.866237 3.576164 2.444818 15 H 2.230529 1.099260 2.727764 3.086362 2.697930 16 H 2.359185 2.534696 1.104685 2.331830 3.386059 6 7 8 9 10 6 H 0.000000 7 H 3.061023 0.000000 8 H 2.575663 1.862158 0.000000 9 C 3.432316 2.778094 3.885049 0.000000 10 H 4.387962 3.243711 4.682924 1.102313 0.000000 11 C 3.572395 2.564931 3.282312 1.393809 2.144817 12 H 4.583996 2.947970 3.806872 2.153587 2.444698 13 H 3.506391 3.025065 2.367362 3.431006 4.314900 14 H 3.115365 3.619647 4.627627 2.119176 2.418179 15 H 2.066238 3.604574 3.891779 2.170190 3.101920 16 H 2.096620 3.094714 2.642064 2.678530 3.770105 11 12 13 14 15 11 C 0.000000 12 H 1.099469 0.000000 13 H 2.213334 2.565990 0.000000 14 H 3.377896 4.243187 4.951484 0.000000 15 H 2.799317 3.880894 3.761287 1.860546 0.000000 16 H 2.154228 3.121306 1.853993 3.587668 2.048798 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 -1.475092 0.736733 -0.026028 2 6 0 0.572310 1.409032 -0.325299 3 6 0 0.071633 -1.331791 -0.612616 4 6 0 -1.377388 -0.493272 0.585545 5 1 0 -1.675991 1.665992 0.515423 6 1 0 -1.748704 0.737339 -1.092970 7 1 0 -0.880521 -0.492811 1.572148 8 1 0 -2.041643 -1.346193 0.392669 9 6 0 1.381749 0.487903 0.292251 10 1 0 2.048332 0.820575 1.104711 11 6 0 1.196111 -0.882449 0.117964 12 1 0 1.739151 -1.581322 0.770280 13 1 0 -0.211461 -2.388075 -0.688682 14 1 0 0.595637 2.440960 0.050376 15 1 0 0.225014 1.286795 -1.361067 16 1 0 -0.265759 -0.700192 -1.453793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656727 3.7969082 2.5150522 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 142.8368326825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981922 0.006806 -0.008039 0.188992 Ang= 21.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.131405998131 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005429366 -0.013655737 0.006928898 2 6 -0.008682865 -0.013650728 0.012467395 3 6 0.011632540 -0.011229177 -0.016402726 4 6 0.008185944 0.017459220 -0.010859279 5 1 0.004887701 -0.000217434 -0.004294093 6 1 -0.006439744 -0.006553255 0.002385573 7 1 -0.007040842 0.002436723 -0.001804884 8 1 0.002333126 -0.000209298 0.004013542 9 6 -0.003175522 0.014678544 -0.010370802 10 1 0.002840432 0.000668171 0.000207163 11 6 -0.022460751 0.001647203 0.010273006 12 1 0.003133876 0.002036555 0.002731101 13 1 0.002108979 0.000606385 -0.004283144 14 1 -0.001729009 -0.002391135 0.002588098 15 1 0.006944940 -0.000606206 0.001387236 16 1 0.002031828 0.008980170 0.005032914 ------------------------------------------------------------------- Cartesian Forces: Max 0.022460751 RMS 0.008022377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023679425 RMS 0.004982752 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09846 -0.00574 0.00660 0.01326 0.01375 Eigenvalues --- 0.01701 0.01725 0.01850 0.02488 0.02878 Eigenvalues --- 0.03269 0.03600 0.03722 0.04180 0.04740 Eigenvalues --- 0.04835 0.05149 0.05646 0.05766 0.06493 Eigenvalues --- 0.07012 0.07554 0.07936 0.10336 0.11052 Eigenvalues --- 0.11885 0.12958 0.14090 0.38324 0.38581 Eigenvalues --- 0.38704 0.38732 0.38865 0.39961 0.40491 Eigenvalues --- 0.41314 0.41728 0.42179 0.44995 0.55737 Eigenvalues --- 0.56673 0.75287 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D23 D24 1 -0.65230 -0.52941 -0.19349 -0.16039 -0.15134 D13 D17 D38 R5 D12 1 -0.13581 0.13082 0.12381 0.11653 -0.11177 RFO step: Lambda0=6.046294010D-04 Lambda=-1.35831313D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09958477 RMS(Int)= 0.00606736 Iteration 2 RMS(Cart)= 0.00661654 RMS(Int)= 0.00158330 Iteration 3 RMS(Cart)= 0.00002735 RMS(Int)= 0.00158302 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11136 -0.00484 0.00000 -0.05948 -0.06031 4.05105 R2 2.60239 0.02096 0.00000 0.02319 0.02247 2.62486 R3 2.06755 0.00149 0.00000 0.00738 0.00738 2.07493 R4 2.08147 0.00198 0.00000 -0.00140 -0.00140 2.08007 R5 2.59453 0.02011 0.00000 0.01688 0.01654 2.61107 R6 2.07573 0.00110 0.00000 0.00195 0.00195 2.07768 R7 2.07730 0.00098 0.00000 0.00112 0.00112 2.07842 R8 3.89043 -0.00250 0.00000 0.05688 0.05589 3.94633 R9 2.67255 -0.02368 0.00000 -0.03817 -0.03609 2.63646 R10 2.07153 -0.00104 0.00000 0.00172 0.00172 2.07324 R11 2.08755 -0.00084 0.00000 -0.00372 -0.00372 2.08384 R12 2.08750 0.00075 0.00000 -0.00508 -0.00508 2.08241 R13 2.07518 -0.00038 0.00000 0.00111 0.00111 2.07629 R14 2.08307 0.00088 0.00000 -0.00100 -0.00100 2.08207 R15 2.63392 0.00164 0.00000 0.00179 0.00352 2.63744 R16 2.07769 -0.00014 0.00000 0.00068 0.00068 2.07837 A1 1.84452 -0.00434 0.00000 0.04859 0.04251 1.88703 A2 1.54921 0.00058 0.00000 -0.02608 -0.02129 1.52792 A3 1.67132 0.00329 0.00000 0.00549 0.00473 1.67605 A4 2.15538 -0.00026 0.00000 -0.02067 -0.02081 2.13457 A5 2.03565 0.00186 0.00000 0.02241 0.02298 2.05862 A6 2.01894 -0.00137 0.00000 -0.01490 -0.01536 2.00357 A7 1.86045 -0.00973 0.00000 -0.02601 -0.03001 1.83043 A8 1.83718 0.00119 0.00000 -0.02772 -0.02591 1.81127 A9 1.36733 0.00852 0.00000 0.07764 0.07883 1.44616 A10 2.05322 0.00292 0.00000 0.01037 0.01111 2.06433 A11 2.13586 -0.00065 0.00000 -0.00664 -0.00734 2.12852 A12 2.01909 -0.00216 0.00000 -0.01293 -0.01274 2.00635 A13 1.70073 -0.00622 0.00000 -0.01237 -0.01541 1.68533 A14 1.82460 0.00304 0.00000 -0.01640 -0.01445 1.81015 A15 1.56612 0.00721 0.00000 0.00325 0.00324 1.56936 A16 2.14997 -0.00156 0.00000 -0.01646 -0.01673 2.13324 A17 2.04265 0.00201 0.00000 0.02937 0.02969 2.07234 A18 2.00337 -0.00179 0.00000 0.00080 0.00055 2.00393 A19 1.72669 0.00832 0.00000 0.05789 0.05222 1.77891 A20 2.01327 0.00083 0.00000 0.02957 0.03085 2.04411 A21 2.18072 -0.00175 0.00000 -0.02762 -0.02690 2.15382 A22 1.77561 -0.00340 0.00000 -0.02607 -0.02713 1.74848 A23 1.57798 -0.00292 0.00000 -0.04553 -0.04080 1.53718 A24 2.01448 -0.00014 0.00000 0.00129 -0.00019 2.01429 A25 2.07779 -0.00259 0.00000 0.00198 0.00244 2.08023 A26 2.12333 0.00651 0.00000 0.00236 0.00068 2.12401 A27 2.05943 -0.00372 0.00000 0.00310 0.00356 2.06299 A28 2.07473 0.00397 0.00000 0.01278 0.01300 2.08773 A29 2.09121 -0.00189 0.00000 0.00152 0.00064 2.09185 A30 2.07713 -0.00146 0.00000 0.00247 0.00116 2.07829 D1 -0.10044 -0.00152 0.00000 -0.17718 -0.17572 -0.27616 D2 -2.29380 -0.00028 0.00000 -0.15952 -0.15946 -2.45326 D3 2.00440 0.00033 0.00000 -0.16506 -0.16454 1.83986 D4 2.07354 -0.00233 0.00000 -0.19931 -0.19805 1.87548 D5 -0.11982 -0.00109 0.00000 -0.18165 -0.18179 -0.30161 D6 -2.10480 -0.00048 0.00000 -0.18719 -0.18687 -2.29167 D7 -2.19058 -0.00357 0.00000 -0.21680 -0.21554 -2.40612 D8 1.89925 -0.00233 0.00000 -0.19913 -0.19928 1.69997 D9 -0.08573 -0.00172 0.00000 -0.20468 -0.20436 -0.29009 D10 -0.80601 0.00140 0.00000 0.14734 0.15036 -0.65565 D11 1.07188 0.00230 0.00000 0.15832 0.15963 1.23150 D12 -2.49578 -0.00056 0.00000 0.16881 0.17106 -2.32472 D13 -2.53640 0.00387 0.00000 0.15354 0.15583 -2.38057 D14 -0.65851 0.00477 0.00000 0.16453 0.16510 -0.49341 D15 2.05701 0.00192 0.00000 0.17502 0.17653 2.23355 D16 1.02513 0.00355 0.00000 0.19225 0.19340 1.21853 D17 2.90302 0.00445 0.00000 0.20323 0.20267 3.10569 D18 -0.66464 0.00159 0.00000 0.21373 0.21410 -0.45054 D19 -2.09904 0.00154 0.00000 0.03839 0.03783 -2.06121 D20 0.81101 0.00201 0.00000 0.07631 0.07497 0.88598 D21 -0.04331 -0.00243 0.00000 -0.01034 -0.01068 -0.05398 D22 2.86674 -0.00196 0.00000 0.02758 0.02646 2.89321 D23 2.67408 -0.00262 0.00000 -0.03796 -0.03701 2.63708 D24 -0.69905 -0.00215 0.00000 -0.00005 0.00013 -0.69892 D25 1.55234 0.00163 0.00000 -0.11420 -0.11420 1.43814 D26 -0.51379 -0.00094 0.00000 -0.15660 -0.15552 -0.66931 D27 -2.54012 0.00027 0.00000 -0.14438 -0.14468 -2.68479 D28 -2.51135 -0.00163 0.00000 -0.14338 -0.14344 -2.65478 D29 1.70570 -0.00419 0.00000 -0.18579 -0.18476 1.52095 D30 -0.32062 -0.00299 0.00000 -0.17356 -0.17391 -0.49453 D31 -0.49398 -0.00107 0.00000 -0.14358 -0.14365 -0.63763 D32 -2.56011 -0.00363 0.00000 -0.18598 -0.18498 -2.74509 D33 1.69675 -0.00243 0.00000 -0.17375 -0.17413 1.52262 D34 -1.03668 -0.00155 0.00000 -0.02736 -0.02495 -1.06163 D35 1.80161 0.00051 0.00000 0.03478 0.03637 1.83798 D36 -3.00596 0.00001 0.00000 0.00972 0.01104 -2.99492 D37 -0.16767 0.00207 0.00000 0.07186 0.07236 -0.09531 D38 0.59555 0.00373 0.00000 -0.02533 -0.02492 0.57063 D39 -2.84935 0.00579 0.00000 0.03681 0.03640 -2.81295 D40 -0.10364 0.00147 0.00000 0.02674 0.02711 -0.07653 D41 -2.94440 -0.00048 0.00000 -0.03472 -0.03362 -2.97802 D42 2.80875 0.00207 0.00000 0.06413 0.06376 2.87250 D43 -0.03201 0.00011 0.00000 0.00268 0.00303 -0.02898 Item Value Threshold Converged? Maximum Force 0.023679 0.000450 NO RMS Force 0.004983 0.000300 NO Maximum Displacement 0.396332 0.001800 NO RMS Displacement 0.099705 0.001200 NO Predicted change in Energy=-1.236166D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.880938 1.716960 -2.651945 2 6 0 6.014438 1.618745 -2.836558 3 6 0 4.986071 4.216477 -2.509905 4 6 0 3.460159 2.943041 -3.150985 5 1 0 3.834386 0.794559 -3.245769 6 1 0 3.852123 1.566232 -1.561967 7 1 0 3.527465 3.091636 -4.240808 8 1 0 2.746759 3.595825 -2.629322 9 6 0 6.340930 2.629512 -3.720243 10 1 0 6.824940 2.372127 -4.675970 11 6 0 5.875724 3.933889 -3.546781 12 1 0 6.029474 4.667652 -4.351499 13 1 0 4.489366 5.190019 -2.414214 14 1 0 6.203334 0.579361 -3.141213 15 1 0 5.978723 1.784600 -1.749871 16 1 0 5.067175 3.643989 -1.570933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143723 0.000000 3 C 2.736618 2.812908 0.000000 4 C 1.389018 2.894299 2.088308 0.000000 5 H 1.098007 2.366297 3.684752 2.182889 0.000000 6 H 1.100728 2.510567 3.034506 2.138742 1.852292 7 H 2.130531 3.213465 2.527612 1.101964 2.522076 8 H 2.194768 3.824855 2.326797 1.098726 3.067578 9 C 2.832943 1.381719 2.412264 2.953167 3.142441 10 H 3.632226 2.146610 3.387463 3.738084 3.671186 11 C 3.113628 2.425604 1.395152 2.640718 3.756736 12 H 4.026322 3.404571 2.164189 3.319171 4.587144 13 H 3.533955 3.906177 1.097113 2.578955 4.521123 14 H 2.631927 1.099461 3.887016 3.621062 2.380999 15 H 2.284516 1.099851 2.734417 3.106167 2.795724 16 H 2.507824 2.569188 1.102719 2.360167 3.527619 6 7 8 9 10 6 H 0.000000 7 H 3.099751 0.000000 8 H 2.545648 1.860268 0.000000 9 C 3.461630 2.898297 3.878393 0.000000 10 H 4.379969 3.402998 4.724168 1.101784 0.000000 11 C 3.693272 2.589476 3.278176 1.395674 2.148297 12 H 4.705439 2.959075 3.858876 2.156270 2.451017 13 H 3.776803 2.943622 2.371582 3.419093 4.302437 14 H 2.999355 3.831567 4.616167 2.134789 2.440467 15 H 2.146025 3.731190 3.807829 2.174266 3.102149 16 H 2.406971 3.131139 2.550849 2.696506 3.787958 11 12 13 14 15 11 C 0.000000 12 H 1.099826 0.000000 13 H 2.186906 2.529402 0.000000 14 H 3.394801 4.267217 4.972362 0.000000 15 H 2.803380 3.883688 3.775767 1.854422 0.000000 16 H 2.154476 3.115357 1.853427 3.626097 2.078526 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 -1.501229 0.678047 0.024504 2 6 0 0.463250 1.442655 -0.365044 3 6 0 0.223411 -1.349090 -0.612216 4 6 0 -1.371944 -0.614171 0.517282 5 1 0 -1.656523 1.543834 0.681706 6 1 0 -1.879696 0.803502 -1.001472 7 1 0 -0.959126 -0.725515 1.532914 8 1 0 -1.970042 -1.462037 0.155895 9 6 0 1.315686 0.592527 0.313028 10 1 0 1.946980 0.996401 1.120667 11 6 0 1.239179 -0.793279 0.166075 12 1 0 1.828089 -1.435283 0.837367 13 1 0 0.039706 -2.430080 -0.649219 14 1 0 0.405501 2.491152 -0.039266 15 1 0 0.175492 1.265407 -1.411682 16 1 0 -0.140500 -0.787515 -1.488681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4668669 3.8329889 2.4959959 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 142.5305708338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999333 -0.002418 0.008423 -0.035439 Ang= -4.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.121039250949 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994751 -0.000770729 -0.000479657 2 6 -0.004946372 -0.004236793 0.005261890 3 6 0.001507948 -0.006953333 -0.006300372 4 6 0.008838712 0.002448957 -0.000564293 5 1 0.002604561 0.001916241 -0.002904862 6 1 -0.002938490 -0.002550068 0.000336808 7 1 -0.004112131 0.001399390 -0.000166359 8 1 0.001242521 -0.001509499 0.002565810 9 6 -0.002178533 0.006260446 -0.004025348 10 1 0.001033226 0.000216214 -0.000152936 11 6 -0.007970361 -0.001639641 0.003137437 12 1 0.002052775 0.001088351 0.000958542 13 1 0.001270206 0.000333150 -0.002713501 14 1 -0.000974428 -0.000901411 0.001527566 15 1 0.003409307 0.000536114 0.000691239 16 1 0.000166308 0.004362612 0.002828037 ------------------------------------------------------------------- Cartesian Forces: Max 0.008838712 RMS 0.003248096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007804861 RMS 0.001821745 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09726 0.00206 0.00672 0.00930 0.01339 Eigenvalues --- 0.01637 0.01743 0.01845 0.02404 0.02854 Eigenvalues --- 0.03234 0.03580 0.03876 0.04163 0.04678 Eigenvalues --- 0.05001 0.05188 0.05656 0.06130 0.06497 Eigenvalues --- 0.07055 0.07565 0.07987 0.10700 0.11163 Eigenvalues --- 0.11989 0.13092 0.15315 0.38413 0.38589 Eigenvalues --- 0.38705 0.38733 0.38935 0.39993 0.40539 Eigenvalues --- 0.41359 0.41744 0.42182 0.45062 0.56860 Eigenvalues --- 0.58849 0.75983 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D23 D24 1 0.65689 0.53439 0.19028 0.15513 0.14851 D17 D38 D13 D39 R5 1 -0.13603 -0.12693 0.12001 -0.11301 -0.11031 RFO step: Lambda0=2.476643483D-04 Lambda=-5.83676747D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07375948 RMS(Int)= 0.00325578 Iteration 2 RMS(Cart)= 0.00382275 RMS(Int)= 0.00088807 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00088806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05105 -0.00343 0.00000 0.01892 0.01836 4.06941 R2 2.62486 0.00001 0.00000 -0.01547 -0.01591 2.60896 R3 2.07493 -0.00015 0.00000 -0.00007 -0.00007 2.07486 R4 2.08007 0.00076 0.00000 -0.00198 -0.00198 2.07810 R5 2.61107 0.00656 0.00000 0.00331 0.00308 2.61415 R6 2.07768 0.00026 0.00000 -0.00093 -0.00093 2.07676 R7 2.07842 0.00065 0.00000 0.00109 0.00109 2.07951 R8 3.94633 -0.00372 0.00000 -0.03133 -0.03152 3.91481 R9 2.63646 -0.00780 0.00000 -0.02167 -0.02063 2.61582 R10 2.07324 -0.00052 0.00000 0.00272 0.00272 2.07597 R11 2.08384 0.00016 0.00000 0.00022 0.00022 2.08405 R12 2.08241 0.00010 0.00000 -0.00246 -0.00246 2.07995 R13 2.07629 -0.00049 0.00000 0.00291 0.00291 2.07920 R14 2.08207 0.00054 0.00000 0.00113 0.00113 2.08320 R15 2.63744 -0.00166 0.00000 0.00356 0.00434 2.64178 R16 2.07837 0.00031 0.00000 0.00289 0.00289 2.08126 A1 1.88703 -0.00084 0.00000 0.03248 0.02917 1.91621 A2 1.52792 -0.00022 0.00000 -0.03202 -0.02950 1.49841 A3 1.67605 0.00108 0.00000 -0.03148 -0.03122 1.64483 A4 2.13457 -0.00061 0.00000 -0.01748 -0.01740 2.11717 A5 2.05862 0.00036 0.00000 0.01215 0.01304 2.07166 A6 2.00357 0.00028 0.00000 0.01810 0.01710 2.02068 A7 1.83043 -0.00436 0.00000 -0.04364 -0.04561 1.78482 A8 1.81127 0.00028 0.00000 -0.01514 -0.01386 1.79741 A9 1.44616 0.00418 0.00000 0.04065 0.04083 1.48699 A10 2.06433 0.00122 0.00000 0.01506 0.01499 2.07932 A11 2.12852 -0.00030 0.00000 -0.00781 -0.00774 2.12079 A12 2.00635 -0.00088 0.00000 0.00140 0.00143 2.00778 A13 1.68533 -0.00278 0.00000 0.00626 0.00407 1.68939 A14 1.81015 0.00160 0.00000 -0.01802 -0.01700 1.79315 A15 1.56936 0.00289 0.00000 0.00759 0.00754 1.57690 A16 2.13324 -0.00103 0.00000 -0.02766 -0.02766 2.10558 A17 2.07234 0.00132 0.00000 0.03929 0.03954 2.11188 A18 2.00393 -0.00081 0.00000 -0.00763 -0.00768 1.99624 A19 1.77891 0.00355 0.00000 0.04135 0.03849 1.81740 A20 2.04411 0.00061 0.00000 0.02995 0.03075 2.07487 A21 2.15382 -0.00135 0.00000 -0.03771 -0.03784 2.11598 A22 1.74848 -0.00158 0.00000 -0.02850 -0.02903 1.71944 A23 1.53718 -0.00073 0.00000 -0.00379 -0.00079 1.53639 A24 2.01429 0.00011 0.00000 0.00149 0.00105 2.01534 A25 2.08023 -0.00068 0.00000 0.00460 0.00503 2.08527 A26 2.12401 0.00188 0.00000 -0.00041 -0.00122 2.12279 A27 2.06299 -0.00116 0.00000 -0.00270 -0.00244 2.06055 A28 2.08773 0.00132 0.00000 0.01626 0.01632 2.10406 A29 2.09185 -0.00036 0.00000 -0.00026 -0.00074 2.09110 A30 2.07829 -0.00074 0.00000 -0.00681 -0.00737 2.07092 D1 -0.27616 -0.00088 0.00000 -0.12832 -0.12746 -0.40363 D2 -2.45326 -0.00030 0.00000 -0.11699 -0.11729 -2.57055 D3 1.83986 -0.00027 0.00000 -0.12749 -0.12759 1.71228 D4 1.87548 -0.00174 0.00000 -0.15325 -0.15258 1.72290 D5 -0.30161 -0.00116 0.00000 -0.14192 -0.14241 -0.44403 D6 -2.29167 -0.00114 0.00000 -0.15243 -0.15271 -2.44438 D7 -2.40612 -0.00148 0.00000 -0.13818 -0.13686 -2.54298 D8 1.69997 -0.00091 0.00000 -0.12685 -0.12669 1.57328 D9 -0.29009 -0.00088 0.00000 -0.13736 -0.13698 -0.42708 D10 -0.65565 0.00080 0.00000 0.11367 0.11514 -0.54051 D11 1.23150 0.00132 0.00000 0.11660 0.11742 1.34892 D12 -2.32472 -0.00035 0.00000 0.10053 0.10201 -2.22272 D13 -2.38057 0.00192 0.00000 0.13904 0.14003 -2.24053 D14 -0.49341 0.00244 0.00000 0.14197 0.14231 -0.35110 D15 2.23355 0.00076 0.00000 0.12590 0.12690 2.36045 D16 1.21853 0.00177 0.00000 0.10217 0.10243 1.32097 D17 3.10569 0.00229 0.00000 0.10509 0.10470 -3.07279 D18 -0.45054 0.00062 0.00000 0.08903 0.08930 -0.36124 D19 -2.06121 0.00103 0.00000 0.03621 0.03551 -2.02570 D20 0.88598 0.00113 0.00000 0.04488 0.04375 0.92973 D21 -0.05398 -0.00109 0.00000 -0.00597 -0.00637 -0.06035 D22 2.89321 -0.00099 0.00000 0.00270 0.00186 2.89507 D23 2.63708 -0.00121 0.00000 0.01655 0.01683 2.65391 D24 -0.69892 -0.00111 0.00000 0.02521 0.02507 -0.67385 D25 1.43814 0.00069 0.00000 -0.09363 -0.09364 1.34451 D26 -0.66931 -0.00060 0.00000 -0.12962 -0.12897 -0.79829 D27 -2.68479 -0.00051 0.00000 -0.12906 -0.12873 -2.81352 D28 -2.65478 -0.00098 0.00000 -0.12669 -0.12695 -2.78173 D29 1.52095 -0.00227 0.00000 -0.16269 -0.16228 1.35866 D30 -0.49453 -0.00217 0.00000 -0.16213 -0.16204 -0.65657 D31 -0.63763 -0.00085 0.00000 -0.13462 -0.13486 -0.77249 D32 -2.74509 -0.00214 0.00000 -0.17062 -0.17020 -2.91528 D33 1.52262 -0.00204 0.00000 -0.17006 -0.16995 1.35267 D34 -1.06163 -0.00037 0.00000 -0.00982 -0.00883 -1.07046 D35 1.83798 0.00056 0.00000 0.03240 0.03283 1.87080 D36 -2.99492 0.00002 0.00000 0.01798 0.01872 -2.97619 D37 -0.09531 0.00095 0.00000 0.06020 0.06038 -0.03493 D38 0.57063 0.00160 0.00000 0.00825 0.00856 0.57919 D39 -2.81295 0.00253 0.00000 0.05046 0.05022 -2.76274 D40 -0.07653 0.00060 0.00000 -0.00280 -0.00316 -0.07969 D41 -2.97802 -0.00037 0.00000 -0.04557 -0.04521 -3.02323 D42 2.87250 0.00075 0.00000 0.00656 0.00577 2.87827 D43 -0.02898 -0.00022 0.00000 -0.03620 -0.03629 -0.06527 Item Value Threshold Converged? Maximum Force 0.007805 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.293047 0.001800 NO RMS Displacement 0.073544 0.001200 NO Predicted change in Energy=-4.275737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.883597 1.708610 -2.706530 2 6 0 6.033167 1.611708 -2.791677 3 6 0 4.987866 4.227607 -2.535266 4 6 0 3.455614 2.957529 -3.110377 5 1 0 3.897302 0.858152 -3.400844 6 1 0 3.832904 1.452971 -1.638177 7 1 0 3.443263 3.193340 -4.185409 8 1 0 2.775784 3.556988 -2.486623 9 6 0 6.335805 2.601866 -3.709092 10 1 0 6.813861 2.328732 -4.664132 11 6 0 5.859597 3.907964 -3.561920 12 1 0 6.034460 4.628746 -4.376096 13 1 0 4.492243 5.207577 -2.506313 14 1 0 6.222754 0.561836 -3.055429 15 1 0 5.993077 1.820726 -1.712025 16 1 0 5.050712 3.720272 -1.558075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.153438 0.000000 3 C 2.755738 2.828663 0.000000 4 C 1.380601 2.925164 2.071629 0.000000 5 H 1.097970 2.345389 3.645790 2.164911 0.000000 6 H 1.099682 2.489361 3.136449 2.138554 1.861438 7 H 2.141355 3.339410 2.485655 1.100660 2.504955 8 H 2.166127 3.806273 2.312012 1.100267 3.062240 9 C 2.795776 1.383349 2.416163 2.963184 3.013611 10 H 3.578157 2.151673 3.387043 3.753314 3.502116 11 C 3.077893 2.428208 1.384234 2.624186 3.630137 12 H 3.992601 3.407771 2.155209 3.323471 4.442515 13 H 3.557149 3.922519 1.098554 2.549944 4.480138 14 H 2.628398 1.098971 3.902998 3.660522 2.369565 15 H 2.334849 1.100429 2.735188 3.112303 2.858484 16 H 2.593818 2.633066 1.102832 2.352818 3.594145 6 7 8 9 10 6 H 0.000000 7 H 3.109517 0.000000 8 H 2.502848 1.861086 0.000000 9 C 3.445746 2.990572 3.883354 0.000000 10 H 4.336989 3.512500 4.749339 1.102380 0.000000 11 C 3.719578 2.595784 3.284714 1.397972 2.149295 12 H 4.735884 2.968342 3.916343 2.154981 2.445505 13 H 3.909662 2.824336 2.381400 3.411031 4.281804 14 H 2.917894 3.990894 4.601746 2.145175 2.461555 15 H 2.192498 3.808313 3.737055 2.171617 3.105913 16 H 2.574904 3.124809 2.462551 2.743934 3.833102 11 12 13 14 15 11 C 0.000000 12 H 1.101357 0.000000 13 H 2.161702 2.491900 0.000000 14 H 3.403672 4.280113 4.987896 0.000000 15 H 2.792220 3.870912 3.788688 1.855341 0.000000 16 H 2.169082 3.119988 1.850167 3.686661 2.126036 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 -1.396842 0.847868 0.071616 2 6 0 0.634005 1.390814 -0.395464 3 6 0 0.084646 -1.376393 -0.600656 4 6 0 -1.449050 -0.475546 0.461371 5 1 0 -1.359601 1.659153 0.810512 6 1 0 -1.784492 1.121897 -0.920319 7 1 0 -1.122850 -0.743646 1.477821 8 1 0 -2.143604 -1.183628 -0.014868 9 6 0 1.360151 0.456805 0.321470 10 1 0 2.017644 0.792858 1.140013 11 6 0 1.123738 -0.914625 0.188750 12 1 0 1.649281 -1.608843 0.863178 13 1 0 -0.200985 -2.437063 -0.586006 14 1 0 0.681447 2.447917 -0.098781 15 1 0 0.343117 1.213376 -1.441812 16 1 0 -0.219851 -0.835559 -1.512259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4252857 3.8764070 2.4934613 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 142.5398174419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998409 -0.002269 0.003895 0.056211 Ang= -6.47 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) = 0.116852150651 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003335707 -0.006881975 -0.000188287 2 6 -0.002260386 0.001539646 0.001198527 3 6 -0.003217813 -0.000857125 0.000726627 4 6 0.001612987 0.006613655 0.000168503 5 1 0.001174180 0.000328190 -0.001186696 6 1 -0.002299726 -0.002466308 -0.000122598 7 1 -0.003072119 0.000300021 -0.000116865 8 1 0.000144603 -0.000154775 0.000932711 9 6 -0.001878217 0.002122344 -0.000464152 10 1 0.000416022 -0.000000716 0.000348119 11 6 0.002848189 -0.003524928 -0.001967228 12 1 0.000360410 0.000124398 0.000335841 13 1 0.000812301 0.000780852 -0.000964471 14 1 -0.000222333 -0.000278888 0.001045075 15 1 0.000958155 0.000358180 -0.000202640 16 1 0.001288038 0.001997429 0.000457533 ------------------------------------------------------------------- Cartesian Forces: Max 0.006881975 RMS 0.002009027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006776262 RMS 0.001106881 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09654 0.00139 0.00634 0.01036 0.01380 Eigenvalues --- 0.01510 0.01742 0.01840 0.02473 0.02841 Eigenvalues --- 0.03254 0.03577 0.03886 0.04148 0.04693 Eigenvalues --- 0.04997 0.05275 0.05587 0.06104 0.06499 Eigenvalues --- 0.07078 0.07600 0.07989 0.10847 0.11212 Eigenvalues --- 0.12014 0.13128 0.15345 0.38457 0.38595 Eigenvalues --- 0.38705 0.38732 0.38974 0.40076 0.40536 Eigenvalues --- 0.41382 0.41744 0.42183 0.45143 0.57627 Eigenvalues --- 0.59430 0.76605 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D13 1 0.64292 0.56386 0.20256 -0.13475 0.12241 D23 D24 D17 R5 D39 1 0.12169 0.12041 -0.11977 -0.11044 -0.10370 RFO step: Lambda0=6.348429629D-05 Lambda=-3.90754315D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08712818 RMS(Int)= 0.00398579 Iteration 2 RMS(Cart)= 0.00483552 RMS(Int)= 0.00121950 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00121949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06941 -0.00144 0.00000 -0.04116 -0.04167 4.02773 R2 2.60896 0.00678 0.00000 0.00743 0.00658 2.61553 R3 2.07486 0.00051 0.00000 0.00360 0.00360 2.07846 R4 2.07810 0.00056 0.00000 0.00145 0.00145 2.07955 R5 2.61415 0.00072 0.00000 -0.00970 -0.00972 2.60443 R6 2.07676 -0.00002 0.00000 0.00113 0.00113 2.07788 R7 2.07951 -0.00017 0.00000 -0.00094 -0.00094 2.07857 R8 3.91481 0.00049 0.00000 0.08574 0.08537 4.00018 R9 2.61582 0.00189 0.00000 0.00530 0.00643 2.62225 R10 2.07597 0.00030 0.00000 0.00105 0.00105 2.07702 R11 2.08405 -0.00044 0.00000 -0.00255 -0.00255 2.08150 R12 2.07995 0.00021 0.00000 -0.00132 -0.00132 2.07863 R13 2.07920 0.00036 0.00000 0.00288 0.00288 2.08208 R14 2.08320 -0.00012 0.00000 0.00039 0.00039 2.08358 R15 2.64178 -0.00255 0.00000 -0.00601 -0.00493 2.63686 R16 2.08126 -0.00011 0.00000 -0.00036 -0.00036 2.08091 A1 1.91621 -0.00186 0.00000 0.00836 0.00264 1.91885 A2 1.49841 0.00086 0.00000 0.02504 0.02811 1.52653 A3 1.64483 0.00107 0.00000 -0.00729 -0.00568 1.63916 A4 2.11717 0.00012 0.00000 -0.00374 -0.00427 2.11289 A5 2.07166 0.00028 0.00000 0.00330 0.00433 2.07599 A6 2.02068 -0.00042 0.00000 -0.01095 -0.01130 2.00938 A7 1.78482 0.00050 0.00000 -0.01466 -0.01794 1.76688 A8 1.79741 -0.00080 0.00000 -0.02117 -0.01965 1.77776 A9 1.48699 0.00079 0.00000 0.03877 0.03953 1.52652 A10 2.07932 -0.00021 0.00000 -0.00004 0.00062 2.07994 A11 2.12079 0.00029 0.00000 0.00664 0.00627 2.12706 A12 2.00778 -0.00027 0.00000 -0.00691 -0.00685 2.00093 A13 1.68939 -0.00076 0.00000 -0.00967 -0.01152 1.67788 A14 1.79315 0.00075 0.00000 0.01805 0.01944 1.81258 A15 1.57690 0.00160 0.00000 -0.00826 -0.00840 1.56849 A16 2.10558 0.00013 0.00000 -0.00727 -0.00683 2.09875 A17 2.11188 -0.00072 0.00000 -0.00612 -0.00628 2.10560 A18 1.99624 -0.00002 0.00000 0.01362 0.01353 2.00977 A19 1.81740 0.00123 0.00000 0.04974 0.04442 1.86182 A20 2.07487 -0.00025 0.00000 0.02166 0.02256 2.09742 A21 2.11598 0.00009 0.00000 -0.00824 -0.00803 2.10795 A22 1.71944 -0.00044 0.00000 -0.03595 -0.03506 1.68438 A23 1.53639 0.00022 0.00000 -0.00764 -0.00474 1.53165 A24 2.01534 -0.00029 0.00000 -0.01874 -0.01941 1.99594 A25 2.08527 -0.00098 0.00000 -0.00398 -0.00330 2.08197 A26 2.12279 0.00160 0.00000 0.00092 -0.00060 2.12220 A27 2.06055 -0.00057 0.00000 0.00501 0.00566 2.06622 A28 2.10406 -0.00011 0.00000 -0.00081 -0.00126 2.10280 A29 2.09110 0.00015 0.00000 -0.00093 -0.00064 2.09046 A30 2.07092 0.00001 0.00000 0.00126 0.00133 2.07224 D1 -0.40363 -0.00102 0.00000 -0.17519 -0.17440 -0.57802 D2 -2.57055 -0.00066 0.00000 -0.16003 -0.16003 -2.73058 D3 1.71228 -0.00054 0.00000 -0.16100 -0.16083 1.55144 D4 1.72290 -0.00082 0.00000 -0.16857 -0.16761 1.55528 D5 -0.44403 -0.00047 0.00000 -0.15341 -0.15325 -0.59727 D6 -2.44438 -0.00035 0.00000 -0.15438 -0.15405 -2.59844 D7 -2.54298 -0.00126 0.00000 -0.17805 -0.17734 -2.72032 D8 1.57328 -0.00090 0.00000 -0.16289 -0.16297 1.41031 D9 -0.42708 -0.00078 0.00000 -0.16386 -0.16377 -0.59085 D10 -0.54051 0.00120 0.00000 0.16059 0.16181 -0.37869 D11 1.34892 0.00137 0.00000 0.15921 0.15944 1.50836 D12 -2.22272 0.00011 0.00000 0.14075 0.14202 -2.08070 D13 -2.24053 0.00130 0.00000 0.12541 0.12674 -2.11379 D14 -0.35110 0.00147 0.00000 0.12403 0.12436 -0.22675 D15 2.36045 0.00021 0.00000 0.10557 0.10694 2.46739 D16 1.32097 0.00144 0.00000 0.15885 0.15879 1.47975 D17 -3.07279 0.00161 0.00000 0.15747 0.15641 -2.91638 D18 -0.36124 0.00036 0.00000 0.13901 0.13899 -0.22225 D19 -2.02570 0.00070 0.00000 0.06852 0.06798 -1.95772 D20 0.92973 0.00095 0.00000 0.08131 0.08008 1.00980 D21 -0.06035 -0.00003 0.00000 0.03214 0.03188 -0.02847 D22 2.89507 0.00021 0.00000 0.04493 0.04398 2.93905 D23 2.65391 -0.00063 0.00000 0.02964 0.03034 2.68425 D24 -0.67385 -0.00038 0.00000 0.04243 0.04244 -0.63141 D25 1.34451 -0.00116 0.00000 -0.11786 -0.11862 1.22588 D26 -0.79829 -0.00113 0.00000 -0.14407 -0.14374 -0.94202 D27 -2.81352 -0.00086 0.00000 -0.12277 -0.12282 -2.93634 D28 -2.78173 -0.00107 0.00000 -0.12372 -0.12437 -2.90610 D29 1.35866 -0.00104 0.00000 -0.14993 -0.14949 1.20918 D30 -0.65657 -0.00077 0.00000 -0.12863 -0.12857 -0.78514 D31 -0.77249 -0.00060 0.00000 -0.10973 -0.11035 -0.88284 D32 -2.91528 -0.00057 0.00000 -0.13594 -0.13547 -3.05075 D33 1.35267 -0.00030 0.00000 -0.11464 -0.11455 1.23812 D34 -1.07046 -0.00011 0.00000 0.00202 0.00349 -1.06697 D35 1.87080 0.00020 0.00000 -0.00055 0.00035 1.87115 D36 -2.97619 -0.00054 0.00000 -0.01090 -0.01004 -2.98624 D37 -0.03493 -0.00023 0.00000 -0.01348 -0.01319 -0.04812 D38 0.57919 0.00119 0.00000 -0.01466 -0.01433 0.56485 D39 -2.76274 0.00150 0.00000 -0.01724 -0.01748 -2.78022 D40 -0.07969 0.00052 0.00000 0.01407 0.01433 -0.06536 D41 -3.02323 0.00020 0.00000 0.01686 0.01766 -3.00557 D42 2.87827 0.00072 0.00000 0.02577 0.02540 2.90367 D43 -0.06527 0.00039 0.00000 0.02856 0.02874 -0.03654 Item Value Threshold Converged? Maximum Force 0.006776 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.318388 0.001800 NO RMS Displacement 0.086808 0.001200 NO Predicted change in Energy=-3.117590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.892928 1.669374 -2.781022 2 6 0 6.023626 1.639076 -2.736173 3 6 0 5.017411 4.269747 -2.554148 4 6 0 3.444860 2.947852 -3.064585 5 1 0 3.947186 0.900115 -3.565251 6 1 0 3.790670 1.284487 -1.755161 7 1 0 3.338697 3.277625 -4.108567 8 1 0 2.810744 3.494772 -2.348541 9 6 0 6.325781 2.586372 -3.690525 10 1 0 6.802262 2.269604 -4.633032 11 6 0 5.864349 3.899318 -3.589043 12 1 0 6.022275 4.582972 -4.437718 13 1 0 4.540194 5.259851 -2.556662 14 1 0 6.238985 0.581058 -2.944186 15 1 0 5.956034 1.891956 -1.667839 16 1 0 5.096001 3.790449 -1.565530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.131385 0.000000 3 C 2.842160 2.822417 0.000000 4 C 1.384081 2.910461 2.116806 0.000000 5 H 1.099872 2.354790 3.677246 2.167078 0.000000 6 H 1.100448 2.464592 3.324914 2.144985 1.857059 7 H 2.157781 3.431785 2.493713 1.099963 2.513564 8 H 2.165696 3.730479 2.347816 1.101791 3.082876 9 C 2.754425 1.378208 2.415976 2.970215 2.918368 10 H 3.500634 2.145207 3.392348 3.767252 3.341723 11 C 3.084160 2.421043 1.387635 2.652219 3.559676 12 H 3.970870 3.400262 2.157706 3.346965 4.316321 13 H 3.655245 3.916989 1.099112 2.608271 4.514001 14 H 2.591339 1.099568 3.905227 3.663788 2.395801 15 H 2.354809 1.099934 2.705633 3.061341 2.935880 16 H 2.724659 2.619027 1.101485 2.383989 3.697661 6 7 8 9 10 6 H 0.000000 7 H 3.116954 0.000000 8 H 2.489521 1.850291 0.000000 9 C 3.444899 3.094392 3.870607 0.000000 10 H 4.280454 3.645195 4.759427 1.102585 0.000000 11 C 3.807967 2.652418 3.320693 1.395366 2.150712 12 H 4.801685 3.002309 3.982809 2.153329 2.449122 13 H 4.124041 2.789484 2.479882 3.409026 4.286005 14 H 2.811199 4.127823 4.538431 2.141457 2.453705 15 H 2.250655 3.837666 3.595166 2.170296 3.106620 16 H 2.831907 3.133392 2.433707 2.734551 3.825424 11 12 13 14 15 11 C 0.000000 12 H 1.101169 0.000000 13 H 2.161075 2.488594 0.000000 14 H 3.401035 4.277021 4.992711 0.000000 15 H 2.780095 3.862406 3.759963 1.851371 0.000000 16 H 2.167214 3.120183 1.857527 3.675227 2.086720 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 -1.524733 0.600651 0.117914 2 6 0 0.344860 1.456197 -0.443747 3 6 0 0.406849 -1.361969 -0.585640 4 6 0 -1.362838 -0.744998 0.398445 5 1 0 -1.568569 1.347184 0.924441 6 1 0 -2.025304 0.893242 -0.817396 7 1 0 -1.063758 -1.067489 1.406646 8 1 0 -1.901315 -1.510780 -0.182558 9 6 0 1.218972 0.721805 0.328298 10 1 0 1.763201 1.219193 1.148123 11 6 0 1.283389 -0.669096 0.237241 12 1 0 1.901821 -1.219035 0.963659 13 1 0 0.360890 -2.459416 -0.546336 14 1 0 0.186326 2.518903 -0.210142 15 1 0 0.107223 1.173949 -1.479951 16 1 0 0.040494 -0.911289 -1.521557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3844519 3.8657111 2.4813176 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 142.3254886097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995157 0.003958 0.007654 -0.097922 Ang= 11.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114132068096 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001526956 0.000783553 -0.001627370 2 6 -0.000655775 -0.004014923 0.002969234 3 6 0.003563510 -0.001640142 -0.005451388 4 6 -0.000936804 0.000613823 0.002851632 5 1 0.000970320 0.001530433 -0.000674092 6 1 -0.000286691 -0.000940660 -0.000466773 7 1 0.000295908 -0.000546346 0.000196211 8 1 0.001734998 -0.000648124 0.000896012 9 6 0.002456506 0.000725623 -0.003295789 10 1 0.000231255 0.000456823 -0.000008702 11 6 -0.005076250 0.002825188 0.003588842 12 1 0.000569537 0.000373098 0.000425390 13 1 -0.000397375 -0.001177977 -0.000582271 14 1 -0.000297296 -0.000428447 0.000901909 15 1 0.000054759 0.000626850 0.000175854 16 1 -0.000699644 0.001461228 0.000101303 ------------------------------------------------------------------- Cartesian Forces: Max 0.005451388 RMS 0.001859797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005018104 RMS 0.000982744 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09720 0.00157 0.00674 0.01166 0.01385 Eigenvalues --- 0.01730 0.01748 0.01864 0.02603 0.02870 Eigenvalues --- 0.03296 0.03597 0.03909 0.04157 0.04688 Eigenvalues --- 0.04986 0.05266 0.05526 0.06124 0.06535 Eigenvalues --- 0.07100 0.07576 0.07972 0.10987 0.11221 Eigenvalues --- 0.12017 0.13125 0.15397 0.38471 0.38596 Eigenvalues --- 0.38706 0.38735 0.38995 0.40105 0.40547 Eigenvalues --- 0.41384 0.41750 0.42183 0.45173 0.58419 Eigenvalues --- 0.59428 0.77071 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D17 1 -0.64185 -0.56713 -0.20186 0.13446 0.12046 D23 D24 D13 R5 R2 1 -0.11994 -0.11881 -0.11844 0.10911 0.10272 RFO step: Lambda0=4.490605762D-09 Lambda=-2.59790027D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08000954 RMS(Int)= 0.00359889 Iteration 2 RMS(Cart)= 0.00453998 RMS(Int)= 0.00114829 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00114829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02773 0.00040 0.00000 0.02276 0.02244 4.05017 R2 2.61553 -0.00135 0.00000 -0.00861 -0.00936 2.60617 R3 2.07846 -0.00054 0.00000 -0.00053 -0.00053 2.07793 R4 2.07955 -0.00008 0.00000 -0.00189 -0.00189 2.07765 R5 2.60443 0.00473 0.00000 0.00547 0.00547 2.60990 R6 2.07788 0.00018 0.00000 -0.00163 -0.00163 2.07626 R7 2.07857 0.00031 0.00000 0.00098 0.00098 2.07955 R8 4.00018 -0.00117 0.00000 -0.04456 -0.04488 3.95530 R9 2.62225 -0.00502 0.00000 -0.01844 -0.01756 2.60469 R10 2.07702 -0.00089 0.00000 -0.00062 -0.00062 2.07640 R11 2.08150 -0.00059 0.00000 -0.00064 -0.00064 2.08086 R12 2.07863 -0.00038 0.00000 -0.00132 -0.00132 2.07731 R13 2.08208 -0.00074 0.00000 -0.00362 -0.00362 2.07846 R14 2.08358 -0.00002 0.00000 -0.00111 -0.00111 2.08247 R15 2.63686 0.00251 0.00000 0.00803 0.00889 2.64575 R16 2.08091 -0.00001 0.00000 0.00095 0.00095 2.08186 A1 1.91885 0.00028 0.00000 0.02128 0.01613 1.93498 A2 1.52653 0.00026 0.00000 0.00591 0.00882 1.53534 A3 1.63916 -0.00075 0.00000 -0.04299 -0.04143 1.59773 A4 2.11289 -0.00045 0.00000 -0.01534 -0.01553 2.09737 A5 2.07599 0.00039 0.00000 0.01987 0.02083 2.09681 A6 2.00938 0.00015 0.00000 0.00107 0.00075 2.01013 A7 1.76688 -0.00104 0.00000 -0.02324 -0.02546 1.74142 A8 1.77776 0.00060 0.00000 0.00483 0.00642 1.78419 A9 1.52652 -0.00002 0.00000 0.00039 0.00040 1.52692 A10 2.07994 0.00048 0.00000 0.01643 0.01710 2.09704 A11 2.12706 -0.00010 0.00000 -0.00927 -0.00976 2.11730 A12 2.00093 -0.00018 0.00000 -0.00006 -0.00018 2.00075 A13 1.67788 0.00087 0.00000 0.03478 0.03220 1.71007 A14 1.81258 -0.00057 0.00000 -0.03906 -0.03744 1.77515 A15 1.56849 -0.00049 0.00000 0.00769 0.00727 1.57576 A16 2.09875 -0.00007 0.00000 -0.00379 -0.00316 2.09559 A17 2.10560 0.00045 0.00000 0.02061 0.02040 2.12599 A18 2.00977 -0.00032 0.00000 -0.01803 -0.01822 1.99155 A19 1.86182 0.00143 0.00000 0.03047 0.02527 1.88709 A20 2.09742 -0.00063 0.00000 -0.01630 -0.01543 2.08200 A21 2.10795 -0.00007 0.00000 -0.00622 -0.00678 2.10117 A22 1.68438 -0.00123 0.00000 -0.05459 -0.05303 1.63135 A23 1.53165 -0.00022 0.00000 0.02732 0.03000 1.56164 A24 1.99594 0.00072 0.00000 0.02229 0.02246 2.01839 A25 2.08197 0.00055 0.00000 0.00796 0.00846 2.09042 A26 2.12220 -0.00027 0.00000 -0.00568 -0.00669 2.11550 A27 2.06622 -0.00035 0.00000 -0.00379 -0.00342 2.06280 A28 2.10280 0.00060 0.00000 0.00940 0.00915 2.11195 A29 2.09046 -0.00031 0.00000 -0.00011 -0.00009 2.09037 A30 2.07224 -0.00027 0.00000 -0.00520 -0.00533 2.06691 D1 -0.57802 -0.00007 0.00000 -0.14313 -0.14272 -0.72074 D2 -2.73058 -0.00042 0.00000 -0.15395 -0.15396 -2.88454 D3 1.55144 -0.00026 0.00000 -0.15420 -0.15418 1.39727 D4 1.55528 -0.00041 0.00000 -0.15355 -0.15290 1.40238 D5 -0.59727 -0.00076 0.00000 -0.16437 -0.16415 -0.76142 D6 -2.59844 -0.00060 0.00000 -0.16462 -0.16436 -2.76280 D7 -2.72032 -0.00024 0.00000 -0.15143 -0.15095 -2.87126 D8 1.41031 -0.00059 0.00000 -0.16225 -0.16219 1.24812 D9 -0.59085 -0.00042 0.00000 -0.16250 -0.16241 -0.75326 D10 -0.37869 0.00153 0.00000 0.16368 0.16484 -0.21385 D11 1.50836 0.00067 0.00000 0.10815 0.10809 1.61645 D12 -2.08070 0.00091 0.00000 0.11309 0.11429 -1.96640 D13 -2.11379 0.00124 0.00000 0.14915 0.15048 -1.96331 D14 -0.22675 0.00037 0.00000 0.09363 0.09373 -0.13301 D15 2.46739 0.00061 0.00000 0.09856 0.09994 2.56732 D16 1.47975 0.00098 0.00000 0.13463 0.13466 1.61441 D17 -2.91638 0.00012 0.00000 0.07910 0.07791 -2.83848 D18 -0.22225 0.00036 0.00000 0.08404 0.08411 -0.13814 D19 -1.95772 -0.00046 0.00000 0.00879 0.00811 -1.94961 D20 1.00980 -0.00103 0.00000 -0.00165 -0.00303 1.00677 D21 -0.02847 -0.00022 0.00000 0.00602 0.00574 -0.02273 D22 2.93905 -0.00080 0.00000 -0.00442 -0.00540 2.93365 D23 2.68425 0.00025 0.00000 0.02539 0.02579 2.71004 D24 -0.63141 -0.00033 0.00000 0.01495 0.01465 -0.61676 D25 1.22588 -0.00052 0.00000 -0.13401 -0.13417 1.09172 D26 -0.94202 0.00022 0.00000 -0.10251 -0.10221 -1.04424 D27 -2.93634 -0.00047 0.00000 -0.12742 -0.12658 -3.06292 D28 -2.90610 -0.00044 0.00000 -0.13670 -0.13730 -3.04340 D29 1.20918 0.00031 0.00000 -0.10520 -0.10535 1.10383 D30 -0.78514 -0.00039 0.00000 -0.13011 -0.12971 -0.91485 D31 -0.88284 -0.00097 0.00000 -0.15787 -0.15834 -1.04118 D32 -3.05075 -0.00022 0.00000 -0.12637 -0.12639 3.10605 D33 1.23812 -0.00091 0.00000 -0.15128 -0.15075 1.08737 D34 -1.06697 0.00051 0.00000 -0.01540 -0.01401 -1.08097 D35 1.87115 0.00061 0.00000 0.00724 0.00790 1.87904 D36 -2.98624 0.00064 0.00000 0.00988 0.01091 -2.97533 D37 -0.04812 0.00074 0.00000 0.03252 0.03282 -0.01531 D38 0.56485 0.00053 0.00000 0.01744 0.01796 0.58281 D39 -2.78022 0.00062 0.00000 0.04009 0.03986 -2.74035 D40 -0.06536 0.00058 0.00000 0.03964 0.03952 -0.02584 D41 -3.00557 0.00049 0.00000 0.01667 0.01733 -2.98824 D42 2.90367 0.00010 0.00000 0.03042 0.02971 2.93338 D43 -0.03654 0.00000 0.00000 0.00745 0.00752 -0.02901 Item Value Threshold Converged? Maximum Force 0.005018 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.285506 0.001800 NO RMS Displacement 0.079790 0.001200 NO Predicted change in Energy=-1.977450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.892002 1.673788 -2.838165 2 6 0 6.030313 1.636431 -2.697484 3 6 0 5.017294 4.272548 -2.595762 4 6 0 3.432455 2.964706 -2.994158 5 1 0 3.976761 1.008297 -3.709394 6 1 0 3.789678 1.164723 -1.869059 7 1 0 3.273052 3.360055 -4.007404 8 1 0 2.847397 3.447099 -2.197458 9 6 0 6.345678 2.562459 -3.672399 10 1 0 6.843433 2.233596 -4.598944 11 6 0 5.855880 3.872757 -3.613978 12 1 0 6.011832 4.530188 -4.484118 13 1 0 4.517763 5.249942 -2.645688 14 1 0 6.255215 0.572383 -2.853622 15 1 0 5.917736 1.931593 -1.643349 16 1 0 5.105518 3.864058 -1.577002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143259 0.000000 3 C 2.842287 2.825892 0.000000 4 C 1.379125 2.932780 2.093056 0.000000 5 H 1.099592 2.373940 3.602530 2.152991 0.000000 6 H 1.099447 2.435003 3.419607 2.152532 1.856421 7 H 2.143296 3.505604 2.422346 1.099263 2.472809 8 H 2.155537 3.695876 2.355518 1.099875 3.083694 9 C 2.739746 1.381102 2.418296 3.018060 2.833471 10 H 3.482050 2.152515 3.391879 3.839873 3.241985 11 C 3.048634 2.423127 1.378340 2.661150 3.427145 12 H 3.919421 3.400916 2.149738 3.365100 4.140704 13 H 3.635589 3.917646 1.098783 2.553748 4.406326 14 H 2.607318 1.098708 3.910263 3.702828 2.472594 15 H 2.365934 1.100452 2.682900 3.011416 2.981342 16 H 2.803646 2.659520 1.101144 2.369874 3.738523 6 7 8 9 10 6 H 0.000000 7 H 3.107878 0.000000 8 H 2.490980 1.861361 0.000000 9 C 3.426199 3.192087 3.898206 0.000000 10 H 4.233223 3.790310 4.817471 1.101996 0.000000 11 C 3.827189 2.662452 3.352414 1.400071 2.152270 12 H 4.806543 3.016187 4.051610 2.154599 2.445215 13 H 4.221644 2.641070 2.498255 3.408515 4.280454 14 H 2.720128 4.242125 4.506414 2.153830 2.480278 15 H 2.273249 3.824083 3.468541 2.167527 3.111858 16 H 3.017141 3.085256 2.378640 2.760950 3.848491 11 12 13 14 15 11 C 0.000000 12 H 1.101671 0.000000 13 H 2.150530 2.475907 0.000000 14 H 3.410290 4.287420 4.994150 0.000000 15 H 2.766825 3.851171 3.738455 1.850974 0.000000 16 H 2.170803 3.117123 1.846136 3.713042 2.097265 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 -1.367181 0.869672 0.181499 2 6 0 0.612431 1.369816 -0.470081 3 6 0 0.150658 -1.416696 -0.558283 4 6 0 -1.506042 -0.494575 0.328239 5 1 0 -1.195823 1.505594 1.062034 6 1 0 -1.813115 1.379988 -0.684240 7 1 0 -1.318970 -0.951634 1.310318 8 1 0 -2.167949 -1.061790 -0.342486 9 6 0 1.344086 0.497996 0.312257 10 1 0 1.987091 0.891894 1.115863 11 6 0 1.125535 -0.883827 0.257490 12 1 0 1.626280 -1.523841 1.001342 13 1 0 -0.115362 -2.479630 -0.476245 14 1 0 0.654216 2.450912 -0.278656 15 1 0 0.294482 1.096068 -1.487413 16 1 0 -0.107775 -0.961873 -1.527235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3835893 3.8761713 2.4713330 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 142.3496544758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995559 -0.002119 0.000306 0.094116 Ang= -10.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112507890851 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139390 -0.005252627 -0.000849482 2 6 0.000860420 0.001402439 0.000122809 3 6 -0.002128560 0.003334965 0.002966915 4 6 -0.000811591 0.001455474 0.000603493 5 1 0.000791423 0.000135407 -0.000272443 6 1 -0.000470109 -0.000211609 0.000083414 7 1 -0.001801256 0.000739326 -0.000314414 8 1 0.000276842 0.000493679 0.000509253 9 6 -0.001375874 0.000269583 0.000130654 10 1 0.000161783 -0.000074847 0.000260353 11 6 0.004530595 -0.002837424 -0.002407500 12 1 0.000117999 -0.000022535 -0.000005739 13 1 -0.000153245 0.000709298 -0.000526211 14 1 -0.000203098 0.000090905 -0.000146435 15 1 -0.000170802 0.000174112 0.000002560 16 1 0.000514865 -0.000406145 -0.000157229 ------------------------------------------------------------------- Cartesian Forces: Max 0.005252627 RMS 0.001457525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004305603 RMS 0.000814231 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10095 0.00122 0.00712 0.00938 0.01433 Eigenvalues --- 0.01736 0.01767 0.01934 0.02729 0.02863 Eigenvalues --- 0.03297 0.03590 0.03933 0.04166 0.04718 Eigenvalues --- 0.05040 0.05205 0.05527 0.06162 0.06510 Eigenvalues --- 0.07122 0.07641 0.08010 0.11193 0.11266 Eigenvalues --- 0.12007 0.13131 0.15402 0.38423 0.38593 Eigenvalues --- 0.38708 0.38733 0.38947 0.40114 0.40554 Eigenvalues --- 0.41378 0.41757 0.42187 0.45073 0.58856 Eigenvalues --- 0.59344 0.77302 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D13 1 0.63570 0.55661 0.21206 -0.15399 0.12849 D17 D23 D39 R2 D24 1 -0.11918 0.11632 -0.11321 -0.10959 0.10831 RFO step: Lambda0=4.098903507D-06 Lambda=-1.51172435D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07177404 RMS(Int)= 0.00283742 Iteration 2 RMS(Cart)= 0.00342870 RMS(Int)= 0.00083915 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00083915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05017 0.00061 0.00000 -0.06112 -0.06136 3.98882 R2 2.60617 0.00422 0.00000 0.00832 0.00749 2.61366 R3 2.07793 0.00019 0.00000 0.00114 0.00114 2.07907 R4 2.07765 0.00022 0.00000 0.00137 0.00137 2.07902 R5 2.60990 -0.00062 0.00000 0.00054 0.00081 2.61072 R6 2.07626 -0.00011 0.00000 0.00089 0.00089 2.07715 R7 2.07955 0.00007 0.00000 0.00098 0.00098 2.08054 R8 3.95530 0.00219 0.00000 0.06964 0.06929 4.02460 R9 2.60469 0.00431 0.00000 0.01351 0.01411 2.61879 R10 2.07640 0.00072 0.00000 -0.00108 -0.00108 2.07532 R11 2.08086 0.00005 0.00000 -0.00146 -0.00146 2.07940 R12 2.07731 0.00082 0.00000 0.00104 0.00104 2.07835 R13 2.07846 0.00044 0.00000 0.00119 0.00119 2.07965 R14 2.08247 -0.00012 0.00000 -0.00003 -0.00003 2.08244 R15 2.64575 -0.00127 0.00000 -0.00518 -0.00434 2.64141 R16 2.08186 0.00001 0.00000 -0.00018 -0.00018 2.08168 A1 1.93498 -0.00112 0.00000 -0.01427 -0.01836 1.91662 A2 1.53534 0.00035 0.00000 0.03754 0.03945 1.57479 A3 1.59773 0.00045 0.00000 -0.00074 0.00058 1.59831 A4 2.09737 0.00030 0.00000 -0.00478 -0.00481 2.09256 A5 2.09681 -0.00013 0.00000 -0.00750 -0.00693 2.08988 A6 2.01013 -0.00001 0.00000 0.00413 0.00374 2.01387 A7 1.74142 0.00138 0.00000 0.00279 0.00128 1.74270 A8 1.78419 -0.00085 0.00000 -0.01635 -0.01557 1.76862 A9 1.52692 -0.00037 0.00000 0.02618 0.02648 1.55339 A10 2.09704 -0.00041 0.00000 -0.00538 -0.00485 2.09220 A11 2.11730 0.00016 0.00000 -0.00160 -0.00210 2.11520 A12 2.00075 0.00018 0.00000 0.00251 0.00254 2.00329 A13 1.71007 0.00020 0.00000 0.00586 0.00412 1.71419 A14 1.77515 0.00017 0.00000 0.01656 0.01736 1.79251 A15 1.57576 -0.00017 0.00000 -0.03682 -0.03685 1.53891 A16 2.09559 0.00042 0.00000 0.00846 0.00874 2.10433 A17 2.12599 -0.00094 0.00000 -0.02558 -0.02586 2.10013 A18 1.99155 0.00041 0.00000 0.02185 0.02195 2.01350 A19 1.88709 0.00007 0.00000 0.03756 0.03334 1.92043 A20 2.08200 0.00011 0.00000 0.01798 0.01830 2.10030 A21 2.10117 0.00028 0.00000 -0.00576 -0.00520 2.09596 A22 1.63135 0.00016 0.00000 -0.02269 -0.02157 1.60978 A23 1.56164 -0.00018 0.00000 -0.01644 -0.01453 1.54711 A24 2.01839 -0.00044 0.00000 -0.01376 -0.01424 2.00416 A25 2.09042 -0.00052 0.00000 -0.00662 -0.00630 2.08412 A26 2.11550 0.00067 0.00000 0.00485 0.00404 2.11954 A27 2.06280 -0.00009 0.00000 0.00458 0.00489 2.06768 A28 2.11195 -0.00049 0.00000 -0.00021 -0.00066 2.11129 A29 2.09037 0.00036 0.00000 -0.00055 -0.00031 2.09006 A30 2.06691 0.00012 0.00000 0.00043 0.00059 2.06750 D1 -0.72074 -0.00045 0.00000 -0.12941 -0.12872 -0.84946 D2 -2.88454 -0.00022 0.00000 -0.11886 -0.11857 -3.00311 D3 1.39727 -0.00028 0.00000 -0.12631 -0.12590 1.27137 D4 1.40238 -0.00019 0.00000 -0.12139 -0.12101 1.28137 D5 -0.76142 0.00004 0.00000 -0.11084 -0.11085 -0.87227 D6 -2.76280 -0.00002 0.00000 -0.11828 -0.11818 -2.88098 D7 -2.87126 -0.00020 0.00000 -0.11674 -0.11637 -2.98764 D8 1.24812 0.00003 0.00000 -0.10619 -0.10621 1.14191 D9 -0.75326 -0.00003 0.00000 -0.11363 -0.11355 -0.86680 D10 -0.21385 0.00031 0.00000 0.14448 0.14472 -0.06913 D11 1.61645 0.00061 0.00000 0.15003 0.14975 1.76620 D12 -1.96640 0.00036 0.00000 0.14275 0.14331 -1.82309 D13 -1.96331 0.00045 0.00000 0.10905 0.10972 -1.85359 D14 -0.13301 0.00075 0.00000 0.11460 0.11475 -0.01826 D15 2.56732 0.00050 0.00000 0.10732 0.10831 2.67564 D16 1.61441 0.00002 0.00000 0.12943 0.12915 1.74356 D17 -2.83848 0.00032 0.00000 0.13498 0.13418 -2.70430 D18 -0.13814 0.00007 0.00000 0.12770 0.12774 -0.01040 D19 -1.94961 0.00026 0.00000 0.02525 0.02492 -1.92469 D20 1.00677 0.00057 0.00000 0.04357 0.04290 1.04967 D21 -0.02273 -0.00001 0.00000 0.00501 0.00490 -0.01782 D22 2.93365 0.00030 0.00000 0.02333 0.02288 2.95653 D23 2.71004 -0.00019 0.00000 -0.00725 -0.00691 2.70313 D24 -0.61676 0.00012 0.00000 0.01107 0.01106 -0.60570 D25 1.09172 -0.00095 0.00000 -0.12675 -0.12726 0.96445 D26 -1.04424 -0.00115 0.00000 -0.14715 -0.14718 -1.19142 D27 -3.06292 -0.00070 0.00000 -0.13189 -0.13212 3.08815 D28 -3.04340 -0.00038 0.00000 -0.11075 -0.11099 3.12879 D29 1.10383 -0.00058 0.00000 -0.13115 -0.13091 0.97292 D30 -0.91485 -0.00013 0.00000 -0.11590 -0.11585 -1.03070 D31 -1.04118 0.00002 0.00000 -0.09514 -0.09553 -1.13671 D32 3.10605 -0.00018 0.00000 -0.11554 -0.11544 2.99061 D33 1.08737 0.00027 0.00000 -0.10029 -0.10038 0.98698 D34 -1.08097 0.00043 0.00000 0.03816 0.03886 -1.04211 D35 1.87904 0.00038 0.00000 0.03612 0.03649 1.91554 D36 -2.97533 -0.00005 0.00000 0.01146 0.01195 -2.96338 D37 -0.01531 -0.00010 0.00000 0.00943 0.00959 -0.00572 D38 0.58281 0.00017 0.00000 -0.00714 -0.00696 0.57585 D39 -2.74035 0.00012 0.00000 -0.00917 -0.00933 -2.74968 D40 -0.02584 -0.00001 0.00000 0.01316 0.01316 -0.01268 D41 -2.98824 0.00001 0.00000 0.01527 0.01559 -2.97265 D42 2.93338 0.00025 0.00000 0.03005 0.02982 2.96321 D43 -0.02901 0.00028 0.00000 0.03215 0.03224 0.00323 Item Value Threshold Converged? Maximum Force 0.004306 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.236010 0.001800 NO RMS Displacement 0.071539 0.001200 NO Predicted change in Energy=-1.081890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.903300 1.644213 -2.893357 2 6 0 6.001460 1.654979 -2.663046 3 6 0 5.029348 4.314196 -2.628902 4 6 0 3.430580 2.943009 -2.944362 5 1 0 4.003639 1.060389 -3.820454 6 1 0 3.775064 1.052408 -1.974827 7 1 0 3.170281 3.401942 -3.909357 8 1 0 2.919528 3.378794 -2.072567 9 6 0 6.343273 2.555760 -3.653191 10 1 0 6.866860 2.196897 -4.553984 11 6 0 5.871656 3.871459 -3.636352 12 1 0 6.038069 4.500168 -4.525453 13 1 0 4.530091 5.289278 -2.706541 14 1 0 6.237919 0.588773 -2.787485 15 1 0 5.865983 1.978874 -1.619553 16 1 0 5.124955 3.913488 -1.608552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110790 0.000000 3 C 2.909765 2.831538 0.000000 4 C 1.383089 2.889219 2.129726 0.000000 5 H 1.100195 2.384203 3.613743 2.154110 0.000000 6 H 1.100171 2.406985 3.555321 2.152450 1.859745 7 H 2.158515 3.552570 2.434729 1.099814 2.487019 8 H 2.156450 3.580295 2.373990 1.100505 3.099260 9 C 2.713252 1.381531 2.422326 3.022612 2.781727 10 H 3.441777 2.149008 3.400786 3.867245 3.166663 11 C 3.063836 2.424244 1.385805 2.701800 3.380163 12 H 3.921409 3.400735 2.156156 3.423973 4.058080 13 H 3.703278 3.921091 1.098213 2.602012 4.404709 14 H 2.564295 1.099178 3.919766 3.667177 2.506283 15 H 2.363620 1.100973 2.678147 2.935279 3.025873 16 H 2.879717 2.642174 1.100374 2.365825 3.780216 6 7 8 9 10 6 H 0.000000 7 H 3.102980 0.000000 8 H 2.480639 1.853971 0.000000 9 C 3.416529 3.293862 3.859766 0.000000 10 H 4.185822 3.941114 4.809963 1.101977 0.000000 11 C 3.886311 2.755433 3.376863 1.397773 2.153285 12 H 4.849117 3.132073 4.123036 2.152839 2.448013 13 H 4.365380 2.618757 2.577942 3.414074 4.293759 14 H 2.634583 4.310791 4.393979 2.151646 2.470252 15 H 2.314412 3.812497 3.293417 2.167092 3.108082 16 H 3.184673 3.062047 2.316272 2.740123 3.828379 11 12 13 14 15 11 C 0.000000 12 H 1.101575 0.000000 13 H 2.162073 2.491011 0.000000 14 H 3.410388 4.284797 5.001798 0.000000 15 H 2.765753 3.851077 3.731612 1.853317 0.000000 16 H 2.161320 3.112279 1.858021 3.698959 2.071707 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 -1.531294 0.536024 0.225109 2 6 0 0.228028 1.446299 -0.504014 3 6 0 0.536930 -1.368259 -0.525148 4 6 0 -1.361513 -0.835518 0.279732 5 1 0 -1.464222 1.133973 1.146188 6 1 0 -2.132021 0.979867 -0.582669 7 1 0 -1.142578 -1.330481 1.237160 8 1 0 -1.833907 -1.480506 -0.476539 9 6 0 1.165896 0.822231 0.295718 10 1 0 1.689936 1.404751 1.070576 11 6 0 1.326827 -0.566190 0.283061 12 1 0 1.969160 -1.027200 1.050099 13 1 0 0.549615 -2.460483 -0.411314 14 1 0 -0.000276 2.510636 -0.351515 15 1 0 -0.011986 1.062021 -1.507441 16 1 0 0.187036 -1.000095 -1.501289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3704130 3.8600056 2.4563635 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 142.1936646253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992092 0.005167 0.001563 -0.125398 Ang= 14.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111866381916 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339306 0.000973705 -0.001457952 2 6 -0.000377192 -0.000439400 0.000862735 3 6 0.003517148 -0.003919412 -0.004337817 4 6 -0.001593685 0.001027245 0.001274590 5 1 -0.000252946 -0.000055962 0.000208116 6 1 0.000693835 -0.000111161 -0.000036297 7 1 0.001246574 -0.000135358 0.000125483 8 1 -0.000266830 -0.000453895 0.000204112 9 6 0.001253390 0.000917763 -0.000540856 10 1 -0.000277980 0.000253336 -0.000260833 11 6 -0.003489031 0.001216326 0.002851564 12 1 0.000187885 0.000153701 0.000264979 13 1 -0.000035049 -0.000672283 -0.000377667 14 1 0.000091210 0.000049669 0.000209778 15 1 0.000026440 -0.000205192 0.000026882 16 1 -0.000384464 0.001400917 0.000983183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337817 RMS 0.001347445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004679199 RMS 0.000633997 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10128 0.00089 0.00628 0.00860 0.01498 Eigenvalues --- 0.01686 0.01900 0.02069 0.02753 0.02841 Eigenvalues --- 0.03306 0.03593 0.03921 0.04138 0.04743 Eigenvalues --- 0.05059 0.05226 0.05534 0.06176 0.06523 Eigenvalues --- 0.07138 0.07660 0.08022 0.11226 0.11405 Eigenvalues --- 0.12017 0.13129 0.15335 0.38532 0.38605 Eigenvalues --- 0.38709 0.38735 0.39014 0.40112 0.40559 Eigenvalues --- 0.41388 0.41761 0.42189 0.45342 0.58918 Eigenvalues --- 0.59329 0.77433 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D13 1 -0.63419 -0.54769 -0.20935 0.15752 -0.13095 D17 D23 D39 R2 A2 1 0.12648 -0.12209 0.12181 0.11582 0.11099 RFO step: Lambda0=9.725960723D-07 Lambda=-7.70960317D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05361568 RMS(Int)= 0.00168125 Iteration 2 RMS(Cart)= 0.00212061 RMS(Int)= 0.00056519 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00056518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98882 0.00038 0.00000 0.02787 0.02773 4.01654 R2 2.61366 -0.00042 0.00000 -0.00062 -0.00097 2.61269 R3 2.07907 -0.00017 0.00000 -0.00146 -0.00146 2.07760 R4 2.07902 -0.00005 0.00000 -0.00036 -0.00036 2.07866 R5 2.61072 0.00089 0.00000 0.00336 0.00352 2.61424 R6 2.07715 -0.00005 0.00000 -0.00082 -0.00082 2.07633 R7 2.08054 -0.00004 0.00000 -0.00035 -0.00035 2.08019 R8 4.02460 -0.00062 0.00000 -0.03516 -0.03525 3.98935 R9 2.61879 -0.00468 0.00000 -0.01349 -0.01330 2.60549 R10 2.07532 -0.00055 0.00000 0.00233 0.00233 2.07765 R11 2.07940 0.00037 0.00000 0.00166 0.00166 2.08106 R12 2.07835 -0.00046 0.00000 -0.00080 -0.00080 2.07755 R13 2.07965 0.00011 0.00000 -0.00074 -0.00074 2.07892 R14 2.08244 0.00000 0.00000 -0.00048 -0.00048 2.08196 R15 2.64141 -0.00064 0.00000 0.00135 0.00170 2.64310 R16 2.08168 -0.00010 0.00000 0.00106 0.00106 2.08273 A1 1.91662 0.00013 0.00000 0.00306 0.00067 1.91730 A2 1.57479 0.00021 0.00000 0.01581 0.01672 1.59151 A3 1.59831 -0.00056 0.00000 -0.03970 -0.03854 1.55977 A4 2.09256 -0.00007 0.00000 -0.00104 -0.00096 2.09160 A5 2.08988 0.00029 0.00000 0.01154 0.01148 2.10136 A6 2.01387 -0.00014 0.00000 -0.00193 -0.00196 2.01191 A7 1.74270 -0.00030 0.00000 -0.01943 -0.02063 1.72208 A8 1.76862 0.00025 0.00000 0.00512 0.00593 1.77455 A9 1.55339 0.00003 0.00000 0.00081 0.00098 1.55438 A10 2.09220 0.00007 0.00000 0.00772 0.00787 2.10006 A11 2.11520 0.00009 0.00000 0.00263 0.00260 2.11781 A12 2.00329 -0.00015 0.00000 -0.00476 -0.00486 1.99843 A13 1.71419 0.00098 0.00000 0.03016 0.02897 1.74316 A14 1.79251 -0.00084 0.00000 -0.03753 -0.03682 1.75569 A15 1.53891 0.00028 0.00000 0.03027 0.02924 1.56815 A16 2.10433 -0.00053 0.00000 -0.01714 -0.01672 2.08762 A17 2.10013 0.00079 0.00000 0.02986 0.02892 2.12905 A18 2.01350 -0.00041 0.00000 -0.02042 -0.02008 1.99342 A19 1.92043 -0.00069 0.00000 0.00089 -0.00173 1.91870 A20 2.10030 -0.00025 0.00000 -0.01084 -0.01117 2.08913 A21 2.09596 0.00010 0.00000 -0.00231 -0.00252 2.09345 A22 1.60978 -0.00029 0.00000 -0.04786 -0.04712 1.56266 A23 1.54711 0.00078 0.00000 0.05213 0.05295 1.60006 A24 2.00416 0.00029 0.00000 0.01255 0.01324 2.01739 A25 2.08412 0.00062 0.00000 0.00870 0.00870 2.09282 A26 2.11954 -0.00056 0.00000 -0.01002 -0.01025 2.10929 A27 2.06768 -0.00010 0.00000 -0.00164 -0.00166 2.06602 A28 2.11129 0.00048 0.00000 0.00717 0.00698 2.11827 A29 2.09006 -0.00033 0.00000 -0.00302 -0.00296 2.08709 A30 2.06750 -0.00012 0.00000 -0.00161 -0.00164 2.06586 D1 -0.84946 0.00002 0.00000 -0.09924 -0.09918 -0.94865 D2 -3.00311 -0.00004 0.00000 -0.10238 -0.10232 -3.10543 D3 1.27137 0.00009 0.00000 -0.09807 -0.09802 1.17335 D4 1.28137 0.00006 0.00000 -0.09289 -0.09280 1.18857 D5 -0.87227 0.00000 0.00000 -0.09604 -0.09594 -0.96821 D6 -2.88098 0.00012 0.00000 -0.09173 -0.09163 -2.97262 D7 -2.98764 -0.00009 0.00000 -0.09501 -0.09519 -3.08282 D8 1.14191 -0.00014 0.00000 -0.09816 -0.09833 1.04358 D9 -0.86680 -0.00002 0.00000 -0.09384 -0.09402 -0.96082 D10 -0.06913 0.00076 0.00000 0.11831 0.11808 0.04895 D11 1.76620 -0.00024 0.00000 0.05202 0.05172 1.81792 D12 -1.82309 0.00019 0.00000 0.05363 0.05389 -1.76920 D13 -1.85359 0.00045 0.00000 0.09695 0.09709 -1.75650 D14 -0.01826 -0.00055 0.00000 0.03066 0.03073 0.01247 D15 2.67564 -0.00012 0.00000 0.03227 0.03290 2.70853 D16 1.74356 0.00029 0.00000 0.07625 0.07574 1.81930 D17 -2.70430 -0.00071 0.00000 0.00996 0.00939 -2.69491 D18 -0.01040 -0.00028 0.00000 0.01157 0.01155 0.00115 D19 -1.92469 0.00003 0.00000 0.01820 0.01793 -1.90675 D20 1.04967 -0.00029 0.00000 -0.00267 -0.00338 1.04630 D21 -0.01782 0.00017 0.00000 0.01439 0.01426 -0.00357 D22 2.95653 -0.00015 0.00000 -0.00648 -0.00705 2.94948 D23 2.70313 0.00016 0.00000 0.02874 0.02904 2.73218 D24 -0.60570 -0.00016 0.00000 0.00787 0.00773 -0.59796 D25 0.96445 -0.00001 0.00000 -0.09939 -0.09915 0.86530 D26 -1.19142 0.00060 0.00000 -0.06553 -0.06570 -1.25712 D27 3.08815 0.00028 0.00000 -0.08014 -0.07943 3.00871 D28 3.12879 -0.00049 0.00000 -0.11894 -0.11891 3.00987 D29 0.97292 0.00012 0.00000 -0.08507 -0.08547 0.88745 D30 -1.03070 -0.00020 0.00000 -0.09968 -0.09920 -1.12990 D31 -1.13671 -0.00090 0.00000 -0.13554 -0.13591 -1.27262 D32 2.99061 -0.00029 0.00000 -0.10168 -0.10247 2.88814 D33 0.98698 -0.00061 0.00000 -0.11629 -0.11620 0.87079 D34 -1.04211 -0.00056 0.00000 -0.00193 -0.00150 -1.04361 D35 1.91554 -0.00037 0.00000 0.01401 0.01414 1.92968 D36 -2.96338 -0.00001 0.00000 0.02959 0.03000 -2.93338 D37 -0.00572 0.00018 0.00000 0.04553 0.04563 0.03991 D38 0.57585 0.00049 0.00000 0.05653 0.05708 0.63293 D39 -2.74968 0.00068 0.00000 0.07248 0.07272 -2.67696 D40 -0.01268 0.00022 0.00000 0.01613 0.01624 0.00356 D41 -2.97265 0.00006 0.00000 0.00055 0.00094 -2.97172 D42 2.96321 -0.00003 0.00000 -0.00358 -0.00377 2.95944 D43 0.00323 -0.00019 0.00000 -0.01916 -0.01907 -0.01584 Item Value Threshold Converged? Maximum Force 0.004679 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.164644 0.001800 NO RMS Displacement 0.053666 0.001200 NO Predicted change in Energy=-4.787677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.901709 1.655331 -2.933885 2 6 0 6.006536 1.653728 -2.638441 3 6 0 5.026361 4.304085 -2.655392 4 6 0 3.422953 2.951757 -2.893956 5 1 0 4.013964 1.143145 -3.900213 6 1 0 3.791061 0.994007 -2.061895 7 1 0 3.145939 3.459128 -3.829101 8 1 0 2.928931 3.326984 -1.985441 9 6 0 6.358585 2.538593 -3.641865 10 1 0 6.882139 2.171690 -4.539122 11 6 0 5.869204 3.848845 -3.647043 12 1 0 6.039814 4.467972 -4.542742 13 1 0 4.503363 5.262506 -2.784565 14 1 0 6.243492 0.585007 -2.732922 15 1 0 5.843468 1.995543 -1.604853 16 1 0 5.134488 3.986304 -1.606547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.125462 0.000000 3 C 2.891073 2.825850 0.000000 4 C 1.382578 2.902597 2.111072 0.000000 5 H 1.099420 2.413111 3.544865 2.152422 0.000000 6 H 1.099982 2.382429 3.582572 2.158845 1.857779 7 H 2.150880 3.586107 2.372242 1.099390 2.474328 8 H 2.154128 3.563404 2.408894 1.100115 3.100452 9 C 2.705111 1.383396 2.421758 3.057451 2.740668 10 H 3.424380 2.155819 3.396978 3.909098 3.113284 11 C 3.031688 2.419644 1.378768 2.712205 3.290413 12 H 3.882121 3.398152 2.148496 3.444614 3.946059 13 H 3.660054 3.912053 1.099446 2.553197 4.295731 14 H 2.582620 1.098744 3.913945 3.685495 2.577766 15 H 2.377499 1.100788 2.664708 2.904312 3.056525 16 H 2.952119 2.695587 1.101251 2.378459 3.820999 6 7 8 9 10 6 H 0.000000 7 H 3.100971 0.000000 8 H 2.488352 1.861085 0.000000 9 C 3.387363 3.347168 3.889451 0.000000 10 H 4.132597 4.015074 4.846014 1.101725 0.000000 11 C 3.870591 2.757027 3.417377 1.398671 2.152833 12 H 4.824927 3.146675 4.185598 2.153066 2.445902 13 H 4.387448 2.487132 2.619862 3.405365 4.276703 14 H 2.575262 4.365434 4.366174 2.157759 2.487527 15 H 2.329020 3.790254 3.226780 2.170177 3.117660 16 H 3.311492 3.028530 2.332969 2.781511 3.866149 11 12 13 14 15 11 C 0.000000 12 H 1.102135 0.000000 13 H 2.146585 2.466405 0.000000 14 H 3.410036 4.288863 4.990963 0.000000 15 H 2.757885 3.844821 3.722989 1.849911 0.000000 16 H 2.173092 3.110122 1.847900 3.750658 2.113241 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 -1.401814 0.777495 0.271642 2 6 0 0.473392 1.386911 -0.521959 3 6 0 0.291746 -1.433046 -0.505315 4 6 0 -1.502406 -0.600877 0.233019 5 1 0 -1.189195 1.284011 1.223986 6 1 0 -1.908744 1.394014 -0.485251 7 1 0 -1.380668 -1.182023 1.158281 8 1 0 -2.091488 -1.086521 -0.559058 9 6 0 1.298865 0.623181 0.283706 10 1 0 1.914707 1.109499 1.057030 11 6 0 1.203780 -0.772239 0.290002 12 1 0 1.760886 -1.331560 1.059089 13 1 0 0.101393 -2.503148 -0.339701 14 1 0 0.425904 2.476973 -0.392546 15 1 0 0.149920 1.030180 -1.511829 16 1 0 0.035919 -1.079978 -1.516576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775125 3.8626447 2.4580449 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 142.2245861798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996300 -0.001403 -0.000837 0.085927 Ang= -9.86 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) = 0.111829171944 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757154 -0.000834419 0.000625668 2 6 0.000151335 0.000900891 -0.001595199 3 6 -0.003053287 0.002845544 0.003472329 4 6 0.000693959 -0.000431001 -0.000444481 5 1 0.000122020 -0.000280552 -0.000028649 6 1 -0.000527784 0.000209789 0.000111488 7 1 -0.001291794 0.000058277 -0.000243733 8 1 0.000554934 0.000455378 -0.000128730 9 6 -0.001668517 -0.000048702 0.001842516 10 1 0.000248374 -0.000111642 0.000452781 11 6 0.004096474 -0.002246072 -0.002316612 12 1 -0.000509393 -0.000414690 -0.000317295 13 1 0.000332263 0.000753989 0.000276717 14 1 0.000178341 0.000165398 -0.000534191 15 1 -0.000055467 0.000341165 -0.000258102 16 1 -0.000028609 -0.001363355 -0.000914506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004096474 RMS 0.001260305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003901928 RMS 0.000616801 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10136 0.00054 0.00668 0.00861 0.01538 Eigenvalues --- 0.01728 0.01980 0.02132 0.02792 0.02847 Eigenvalues --- 0.03320 0.03597 0.03923 0.04157 0.04749 Eigenvalues --- 0.05083 0.05211 0.05547 0.06176 0.06525 Eigenvalues --- 0.07143 0.07641 0.08018 0.11221 0.11439 Eigenvalues --- 0.12019 0.13121 0.15159 0.38546 0.38605 Eigenvalues --- 0.38713 0.38736 0.39044 0.40108 0.40556 Eigenvalues --- 0.41388 0.41765 0.42189 0.45395 0.58889 Eigenvalues --- 0.59355 0.77376 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D17 1 -0.63381 -0.54853 -0.20811 0.15910 0.12707 D13 D39 D23 R2 A2 1 -0.12685 0.12329 -0.12104 0.11571 0.11427 RFO step: Lambda0=1.391162206D-06 Lambda=-3.56302248D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01347392 RMS(Int)= 0.00017369 Iteration 2 RMS(Cart)= 0.00017163 RMS(Int)= 0.00006240 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01654 -0.00036 0.00000 -0.01402 -0.01404 4.00250 R2 2.61269 0.00059 0.00000 0.00121 0.00121 2.61390 R3 2.07760 0.00017 0.00000 0.00066 0.00066 2.07827 R4 2.07866 0.00002 0.00000 0.00057 0.00057 2.07924 R5 2.61424 -0.00230 0.00000 -0.00257 -0.00258 2.61166 R6 2.07633 -0.00008 0.00000 0.00033 0.00033 2.07666 R7 2.08019 -0.00013 0.00000 0.00002 0.00002 2.08020 R8 3.98935 0.00040 0.00000 0.01660 0.01661 4.00596 R9 2.60549 0.00390 0.00000 0.00758 0.00758 2.61308 R10 2.07765 0.00047 0.00000 -0.00098 -0.00098 2.07667 R11 2.08106 -0.00048 0.00000 -0.00116 -0.00116 2.07990 R12 2.07755 0.00056 0.00000 0.00050 0.00050 2.07804 R13 2.07892 -0.00020 0.00000 0.00022 0.00022 2.07914 R14 2.08196 -0.00021 0.00000 0.00021 0.00021 2.08217 R15 2.64310 -0.00119 0.00000 -0.00238 -0.00238 2.64073 R16 2.08273 -0.00005 0.00000 -0.00056 -0.00056 2.08218 A1 1.91730 -0.00026 0.00000 -0.00058 -0.00063 1.91667 A2 1.59151 -0.00004 0.00000 0.00148 0.00148 1.59299 A3 1.55977 0.00043 0.00000 0.01090 0.01096 1.57072 A4 2.09160 0.00020 0.00000 0.00337 0.00337 2.09497 A5 2.10136 -0.00028 0.00000 -0.00667 -0.00670 2.09466 A6 2.01191 0.00003 0.00000 -0.00159 -0.00163 2.01028 A7 1.72208 0.00089 0.00000 0.00832 0.00825 1.73033 A8 1.77455 -0.00024 0.00000 -0.00089 -0.00083 1.77372 A9 1.55438 -0.00036 0.00000 0.00049 0.00052 1.55490 A10 2.10006 -0.00028 0.00000 -0.00557 -0.00558 2.09448 A11 2.11781 -0.00023 0.00000 -0.00288 -0.00288 2.11492 A12 1.99843 0.00039 0.00000 0.00539 0.00538 2.00381 A13 1.74316 -0.00023 0.00000 -0.00776 -0.00784 1.73532 A14 1.75569 0.00063 0.00000 0.02001 0.01998 1.77567 A15 1.56815 -0.00057 0.00000 -0.02135 -0.02156 1.54659 A16 2.08762 0.00035 0.00000 0.00763 0.00763 2.09524 A17 2.12905 -0.00067 0.00000 -0.01331 -0.01352 2.11552 A18 1.99342 0.00037 0.00000 0.00919 0.00934 2.00276 A19 1.91870 0.00005 0.00000 0.00221 0.00211 1.92081 A20 2.08913 0.00005 0.00000 0.00738 0.00725 2.09637 A21 2.09345 0.00015 0.00000 -0.00137 -0.00144 2.09200 A22 1.56266 0.00071 0.00000 0.02228 0.02220 1.58486 A23 1.60006 -0.00067 0.00000 -0.02580 -0.02583 1.57422 A24 2.01739 -0.00025 0.00000 -0.00583 -0.00564 2.01175 A25 2.09282 -0.00059 0.00000 -0.00531 -0.00532 2.08750 A26 2.10929 0.00061 0.00000 0.00593 0.00592 2.11521 A27 2.06602 0.00003 0.00000 0.00049 0.00048 2.06651 A28 2.11827 -0.00058 0.00000 -0.00352 -0.00352 2.11475 A29 2.08709 0.00039 0.00000 0.00153 0.00152 2.08861 A30 2.06586 0.00016 0.00000 0.00096 0.00095 2.06681 D1 -0.94865 0.00004 0.00000 0.01805 0.01804 -0.93060 D2 -3.10543 0.00011 0.00000 0.02140 0.02140 -3.08403 D3 1.17335 -0.00019 0.00000 0.01584 0.01584 1.18919 D4 1.18857 0.00018 0.00000 0.02224 0.02222 1.21079 D5 -0.96821 0.00025 0.00000 0.02559 0.02558 -0.94264 D6 -2.97262 -0.00005 0.00000 0.02003 0.02002 -2.95260 D7 -3.08282 0.00022 0.00000 0.02084 0.02082 -3.06200 D8 1.04358 0.00029 0.00000 0.02418 0.02418 1.06776 D9 -0.96082 -0.00001 0.00000 0.01862 0.01862 -0.94220 D10 0.04895 -0.00063 0.00000 -0.01832 -0.01837 0.03058 D11 1.81792 0.00030 0.00000 0.01453 0.01454 1.83246 D12 -1.76920 0.00011 0.00000 0.01353 0.01352 -1.75568 D13 -1.75650 -0.00052 0.00000 -0.02150 -0.02153 -1.77803 D14 0.01247 0.00042 0.00000 0.01135 0.01138 0.02384 D15 2.70853 0.00022 0.00000 0.01035 0.01036 2.71889 D16 1.81930 -0.00040 0.00000 -0.00825 -0.00830 1.81100 D17 -2.69491 0.00054 0.00000 0.02460 0.02460 -2.67031 D18 0.00115 0.00034 0.00000 0.02360 0.02359 0.02474 D19 -1.90675 -0.00017 0.00000 -0.01064 -0.01063 -1.91739 D20 1.04630 0.00016 0.00000 -0.00371 -0.00374 1.04256 D21 -0.00357 0.00003 0.00000 -0.00816 -0.00817 -0.01174 D22 2.94948 0.00036 0.00000 -0.00123 -0.00128 2.94820 D23 2.73218 -0.00025 0.00000 -0.01582 -0.01579 2.71639 D24 -0.59796 0.00008 0.00000 -0.00889 -0.00889 -0.60685 D25 0.86530 -0.00027 0.00000 0.01461 0.01468 0.87999 D26 -1.25712 -0.00063 0.00000 -0.00324 -0.00328 -1.26040 D27 3.00871 -0.00040 0.00000 0.00208 0.00222 3.01094 D28 3.00987 0.00023 0.00000 0.02673 0.02678 3.03666 D29 0.88745 -0.00012 0.00000 0.00888 0.00883 0.89628 D30 -1.12990 0.00011 0.00000 0.01420 0.01432 -1.11557 D31 -1.27262 0.00055 0.00000 0.03340 0.03331 -1.23932 D32 2.88814 0.00019 0.00000 0.01555 0.01535 2.90349 D33 0.87079 0.00043 0.00000 0.02087 0.02085 0.89164 D34 -1.04361 0.00041 0.00000 -0.00119 -0.00123 -1.04485 D35 1.92968 0.00022 0.00000 -0.00830 -0.00834 1.92133 D36 -2.93338 -0.00034 0.00000 -0.02310 -0.02312 -2.95650 D37 0.03991 -0.00053 0.00000 -0.03021 -0.03023 0.00968 D38 0.63293 -0.00058 0.00000 -0.03511 -0.03502 0.59791 D39 -2.67696 -0.00078 0.00000 -0.04222 -0.04213 -2.71909 D40 0.00356 -0.00017 0.00000 0.00723 0.00725 0.01081 D41 -2.97172 0.00000 0.00000 0.01420 0.01421 -2.95750 D42 2.95944 0.00009 0.00000 0.01343 0.01344 2.97287 D43 -0.01584 0.00025 0.00000 0.02039 0.02040 0.00456 Item Value Threshold Converged? Maximum Force 0.003902 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.048872 0.001800 NO RMS Displacement 0.013468 0.001200 NO Predicted change in Energy=-1.808692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.903343 1.651109 -2.929525 2 6 0 6.001827 1.655872 -2.642480 3 6 0 5.027391 4.311563 -2.652776 4 6 0 3.423739 2.948286 -2.904963 5 1 0 4.010970 1.122097 -3.887679 6 1 0 3.784314 1.003504 -2.048011 7 1 0 3.128138 3.445011 -3.840443 8 1 0 2.944317 3.337964 -1.994567 9 6 0 6.357733 2.544636 -3.639197 10 1 0 6.892010 2.177801 -4.530279 11 6 0 5.871634 3.854747 -3.648092 12 1 0 6.037307 4.469446 -4.547398 13 1 0 4.518089 5.278940 -2.764283 14 1 0 6.242000 0.588571 -2.746435 15 1 0 5.841812 1.994636 -1.607402 16 1 0 5.127382 3.960442 -1.614452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118030 0.000000 3 C 2.901395 2.828838 0.000000 4 C 1.383218 2.895819 2.119864 0.000000 5 H 1.099771 2.408100 3.568023 2.155351 0.000000 6 H 1.100285 2.386701 3.585280 2.155587 1.857368 7 H 2.156107 3.590852 2.401796 1.099654 2.485468 8 H 2.153916 3.549309 2.391721 1.100234 3.103496 9 C 2.706669 1.382033 2.421749 3.051287 2.755477 10 H 3.431028 2.151423 3.399230 3.906943 3.134938 11 C 3.040811 2.421416 1.382781 2.714057 3.314642 12 H 3.887717 3.397965 2.152777 3.441259 3.968125 13 H 3.683256 3.917006 1.098927 2.578632 4.335728 14 H 2.575234 1.098919 3.917234 3.679128 2.562144 15 H 2.371431 1.100796 2.669127 2.905201 3.051715 16 H 2.925869 2.670682 1.100637 2.364800 3.803964 6 7 8 9 10 6 H 0.000000 7 H 3.099086 0.000000 8 H 2.481563 1.858092 0.000000 9 C 3.395504 3.358788 3.871122 0.000000 10 H 4.147096 4.030934 4.833228 1.101838 0.000000 11 C 3.879015 2.780585 3.401529 1.397412 2.152108 12 H 4.830700 3.164256 4.166988 2.152299 2.445904 13 H 4.396683 2.540351 2.614691 3.409719 4.286176 14 H 2.588472 4.364887 4.358805 2.153279 2.475937 15 H 2.325893 3.801853 3.217127 2.167226 3.111217 16 H 3.276475 3.036064 2.301682 2.760048 3.846267 11 12 13 14 15 11 C 0.000000 12 H 1.101840 0.000000 13 H 2.154421 2.478468 0.000000 14 H 3.408528 4.283288 4.997174 0.000000 15 H 2.761398 3.847919 3.725221 1.853258 0.000000 16 H 2.168128 3.112752 1.852508 3.727369 2.091616 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 -1.446899 0.700828 0.263471 2 6 0 0.389670 1.409409 -0.518182 3 6 0 0.377584 -1.419383 -0.507281 4 6 0 -1.463674 -0.682106 0.241060 5 1 0 -1.277741 1.233982 1.210376 6 1 0 -1.992933 1.270388 -0.503390 7 1 0 -1.330423 -1.250645 1.172858 8 1 0 -2.004458 -1.210542 -0.558204 9 6 0 1.259696 0.693368 0.282041 10 1 0 1.852925 1.218971 1.047461 11 6 0 1.249809 -0.703970 0.292401 12 1 0 1.832010 -1.226756 1.068152 13 1 0 0.260356 -2.502348 -0.362083 14 1 0 0.284427 2.494729 -0.381706 15 1 0 0.090784 1.037476 -1.510193 16 1 0 0.087940 -1.054129 -1.504326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747127 3.8593931 2.4548495 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 142.1972479366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 0.000629 0.000485 -0.028760 Ang= 3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111678226925 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214921 -0.000069632 0.000085745 2 6 -0.000311743 0.000076194 -0.000040967 3 6 0.000249710 -0.000622213 -0.000894546 4 6 0.000014193 -0.000000962 0.000051942 5 1 -0.000113930 0.000106637 0.000040830 6 1 0.000161327 0.000128923 0.000119564 7 1 0.000372973 0.000004536 0.000007546 8 1 -0.000336258 -0.000041918 -0.000073332 9 6 -0.000267473 0.000132549 -0.000419374 10 1 -0.000014730 0.000020070 -0.000048460 11 6 -0.000204385 0.000370744 0.000962986 12 1 0.000013127 -0.000001853 0.000095755 13 1 0.000001730 -0.000151407 -0.000089818 14 1 0.000069163 0.000060171 0.000053281 15 1 -0.000080355 -0.000166449 0.000017099 16 1 0.000231729 0.000154609 0.000131748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962986 RMS 0.000262740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002780 RMS 0.000143956 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10105 0.00010 0.00673 0.00948 0.01504 Eigenvalues --- 0.01756 0.01923 0.02262 0.02827 0.02915 Eigenvalues --- 0.03309 0.03609 0.03924 0.04157 0.04764 Eigenvalues --- 0.05074 0.05223 0.05551 0.06182 0.06532 Eigenvalues --- 0.07147 0.07663 0.08026 0.11225 0.11492 Eigenvalues --- 0.12029 0.13131 0.15186 0.38566 0.38611 Eigenvalues --- 0.38715 0.38741 0.39104 0.40113 0.40560 Eigenvalues --- 0.41393 0.41774 0.42190 0.45534 0.59030 Eigenvalues --- 0.59452 0.77425 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D17 1 -0.63449 -0.54712 -0.20655 0.15461 0.13119 D13 D23 D39 R2 A2 1 -0.12929 -0.12323 0.11921 0.11650 0.11427 RFO step: Lambda0=5.193745720D-07 Lambda=-2.14597633D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08439427 RMS(Int)= 0.00387809 Iteration 2 RMS(Cart)= 0.00481404 RMS(Int)= 0.00121718 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00121717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00250 -0.00032 0.00000 0.01129 0.01092 4.01342 R2 2.61390 -0.00017 0.00000 -0.00341 -0.00429 2.60961 R3 2.07827 -0.00010 0.00000 -0.00115 -0.00115 2.07712 R4 2.07924 0.00000 0.00000 -0.00001 -0.00001 2.07923 R5 2.61166 0.00014 0.00000 -0.00006 0.00038 2.61204 R6 2.07666 -0.00005 0.00000 0.00081 0.00081 2.07747 R7 2.08020 -0.00002 0.00000 -0.00051 -0.00051 2.07970 R8 4.00596 -0.00010 0.00000 -0.00155 -0.00179 4.00417 R9 2.61308 -0.00100 0.00000 -0.01153 -0.01104 2.60203 R10 2.07667 -0.00012 0.00000 -0.00097 -0.00097 2.07570 R11 2.07990 0.00010 0.00000 0.00176 0.00176 2.08166 R12 2.07804 -0.00010 0.00000 -0.00142 -0.00142 2.07662 R13 2.07914 0.00007 0.00000 0.00048 0.00048 2.07962 R14 2.08217 0.00003 0.00000 0.00043 0.00043 2.08261 R15 2.64073 -0.00022 0.00000 0.00052 0.00140 2.64213 R16 2.08218 -0.00008 0.00000 0.00017 0.00017 2.08235 A1 1.91667 0.00001 0.00000 0.01705 0.01114 1.92781 A2 1.59299 0.00001 0.00000 -0.04050 -0.03788 1.55511 A3 1.57072 -0.00003 0.00000 0.02108 0.02340 1.59412 A4 2.09497 -0.00011 0.00000 0.00443 0.00476 2.09974 A5 2.09466 0.00005 0.00000 -0.00856 -0.00826 2.08640 A6 2.01028 0.00007 0.00000 0.00506 0.00502 2.01530 A7 1.73033 -0.00001 0.00000 0.02359 0.02092 1.75125 A8 1.77372 0.00003 0.00000 -0.00634 -0.00459 1.76913 A9 1.55490 -0.00003 0.00000 -0.01337 -0.01322 1.54168 A10 2.09448 0.00001 0.00000 -0.00902 -0.00848 2.08601 A11 2.11492 0.00005 0.00000 0.01217 0.01214 2.12706 A12 2.00381 -0.00006 0.00000 -0.00486 -0.00506 1.99875 A13 1.73532 0.00014 0.00000 -0.01739 -0.01966 1.71566 A14 1.77567 -0.00008 0.00000 0.00026 0.00178 1.77745 A15 1.54659 0.00010 0.00000 0.01585 0.01599 1.56258 A16 2.09524 -0.00011 0.00000 0.00118 0.00166 2.09691 A17 2.11552 0.00003 0.00000 -0.00047 -0.00054 2.11498 A18 2.00276 0.00002 0.00000 0.00031 0.00016 2.00292 A19 1.92081 -0.00010 0.00000 -0.01117 -0.01685 1.90396 A20 2.09637 -0.00001 0.00000 -0.00692 -0.00658 2.08980 A21 2.09200 0.00001 0.00000 0.00884 0.00917 2.10117 A22 1.58486 -0.00010 0.00000 0.02435 0.02662 1.61148 A23 1.57422 0.00018 0.00000 -0.01953 -0.01704 1.55719 A24 2.01175 0.00001 0.00000 0.00110 0.00096 2.01271 A25 2.08750 0.00010 0.00000 -0.00006 0.00037 2.08787 A26 2.11521 -0.00013 0.00000 0.00422 0.00335 2.11856 A27 2.06651 0.00003 0.00000 -0.00288 -0.00258 2.06392 A28 2.11475 0.00014 0.00000 0.00170 0.00083 2.11558 A29 2.08861 -0.00010 0.00000 -0.00099 -0.00056 2.08805 A30 2.06681 -0.00006 0.00000 -0.00230 -0.00202 2.06479 D1 -0.93060 0.00009 0.00000 0.15845 0.15890 -0.77171 D2 -3.08403 0.00007 0.00000 0.16189 0.16212 -2.92191 D3 1.18919 0.00014 0.00000 0.17031 0.17044 1.35964 D4 1.21079 -0.00002 0.00000 0.14978 0.15020 1.36099 D5 -0.94264 -0.00005 0.00000 0.15322 0.15342 -0.78922 D6 -2.95260 0.00002 0.00000 0.16164 0.16174 -2.79085 D7 -3.06200 0.00005 0.00000 0.15494 0.15488 -2.90712 D8 1.06776 0.00003 0.00000 0.15838 0.15811 1.22586 D9 -0.94220 0.00010 0.00000 0.16680 0.16643 -0.77577 D10 0.03058 0.00003 0.00000 -0.17920 -0.17892 -0.14834 D11 1.83246 -0.00017 0.00000 -0.15958 -0.16016 1.67230 D12 -1.75568 -0.00014 0.00000 -0.15161 -0.15079 -1.90647 D13 -1.77803 0.00007 0.00000 -0.14194 -0.14106 -1.91909 D14 0.02384 -0.00013 0.00000 -0.12232 -0.12230 -0.09846 D15 2.71889 -0.00011 0.00000 -0.11436 -0.11293 2.60597 D16 1.81100 0.00002 0.00000 -0.14558 -0.14617 1.66483 D17 -2.67031 -0.00017 0.00000 -0.12596 -0.12741 -2.79772 D18 0.02474 -0.00015 0.00000 -0.11799 -0.11804 -0.09330 D19 -1.91739 0.00001 0.00000 -0.02783 -0.02860 -1.94599 D20 1.04256 0.00006 0.00000 -0.01983 -0.02136 1.02120 D21 -0.01174 0.00004 0.00000 -0.02312 -0.02348 -0.03521 D22 2.94820 0.00009 0.00000 -0.01513 -0.01623 2.93197 D23 2.71639 0.00004 0.00000 -0.02911 -0.02865 2.68774 D24 -0.60685 0.00008 0.00000 -0.02112 -0.02141 -0.62826 D25 0.87999 0.00004 0.00000 0.14893 0.14826 1.02825 D26 -1.26040 0.00012 0.00000 0.14853 0.14813 -1.11226 D27 3.01094 0.00011 0.00000 0.14751 0.14745 -3.12480 D28 3.03666 -0.00006 0.00000 0.14404 0.14369 -3.10284 D29 0.89628 0.00002 0.00000 0.14364 0.14355 1.03983 D30 -1.11557 0.00001 0.00000 0.14262 0.14287 -0.97271 D31 -1.23932 -0.00002 0.00000 0.14783 0.14755 -1.09176 D32 2.90349 0.00006 0.00000 0.14743 0.14742 3.05091 D33 0.89164 0.00005 0.00000 0.14641 0.14674 1.03837 D34 -1.04485 0.00005 0.00000 -0.01189 -0.01034 -1.05519 D35 1.92133 -0.00003 0.00000 -0.02269 -0.02187 1.89946 D36 -2.95650 0.00010 0.00000 -0.00097 0.00002 -2.95648 D37 0.00968 0.00001 0.00000 -0.01177 -0.01150 -0.00182 D38 0.59791 0.00027 0.00000 -0.00394 -0.00365 0.59426 D39 -2.71909 0.00018 0.00000 -0.01473 -0.01518 -2.73427 D40 0.01081 -0.00009 0.00000 -0.02766 -0.02763 -0.01682 D41 -2.95750 0.00000 0.00000 -0.01712 -0.01639 -2.97390 D42 2.97287 -0.00003 0.00000 -0.01948 -0.02020 2.95268 D43 0.00456 0.00006 0.00000 -0.00894 -0.00896 -0.00440 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.274400 0.001800 NO RMS Displacement 0.084235 0.001200 NO Predicted change in Energy=-1.754351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.895452 1.655791 -2.860384 2 6 0 6.012021 1.643424 -2.685609 3 6 0 5.025187 4.296582 -2.614197 4 6 0 3.427771 2.950542 -2.969516 5 1 0 3.982753 1.020497 -3.753098 6 1 0 3.787769 1.118702 -1.906154 7 1 0 3.230257 3.376818 -3.962923 8 1 0 2.872760 3.413747 -2.139773 9 6 0 6.346877 2.563612 -3.661155 10 1 0 6.864892 2.226223 -4.573504 11 6 0 5.866801 3.876105 -3.619603 12 1 0 6.029800 4.520135 -4.498758 13 1 0 4.520725 5.269511 -2.687942 14 1 0 6.236323 0.579082 -2.845084 15 1 0 5.894406 1.932253 -1.630190 16 1 0 5.118209 3.901601 -1.590093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.123809 0.000000 3 C 2.882826 2.831640 0.000000 4 C 1.380947 2.909898 2.118918 0.000000 5 H 1.099162 2.376026 3.621670 2.155708 0.000000 6 H 1.100280 2.414576 3.483023 2.148481 1.859802 7 H 2.149421 3.517726 2.426273 1.098900 2.482444 8 H 2.157682 3.645125 2.374325 1.100486 3.092337 9 C 2.734019 1.382232 2.417885 3.024774 2.824666 10 H 3.475306 2.152021 3.392607 3.861505 3.230103 11 C 3.064707 2.424521 1.376937 2.688522 3.423734 12 H 3.929908 3.400484 2.147275 3.401876 4.122362 13 H 3.671468 3.920775 1.098414 2.579041 4.413399 14 H 2.576667 1.099349 3.916626 3.677943 2.469396 15 H 2.363393 1.100529 2.704415 2.985799 2.998742 16 H 2.855248 2.664286 1.101568 2.380105 3.777381 6 7 8 9 10 6 H 0.000000 7 H 3.104868 0.000000 8 H 2.481744 1.858236 0.000000 9 C 3.422985 3.235072 3.886749 0.000000 10 H 4.220196 3.860991 4.823939 1.102068 0.000000 11 C 3.855069 2.705277 3.371640 1.398155 2.151331 12 H 4.828876 3.071113 4.093385 2.151766 2.442334 13 H 4.286914 2.621673 2.541680 3.406444 4.279260 14 H 2.677349 4.255975 4.454924 2.148616 2.468929 15 H 2.275070 3.824409 3.403652 2.174434 3.113095 16 H 3.100725 3.077349 2.362666 2.754839 3.841684 11 12 13 14 15 11 C 0.000000 12 H 1.101932 0.000000 13 H 2.149766 2.473444 0.000000 14 H 3.406873 4.278923 4.996808 0.000000 15 H 2.781562 3.865766 3.760736 1.850390 0.000000 16 H 2.163320 3.110291 1.852953 3.723482 2.117174 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 -1.488500 0.654962 0.198390 2 6 0 0.365531 1.436656 -0.481378 3 6 0 0.400444 -1.394184 -0.538888 4 6 0 -1.422047 -0.720172 0.306125 5 1 0 -1.406318 1.286141 1.094501 6 1 0 -2.020413 1.107442 -0.651872 7 1 0 -1.193809 -1.180407 1.277553 8 1 0 -1.969658 -1.361095 -0.401271 9 6 0 1.243000 0.710479 0.301743 10 1 0 1.823130 1.221485 1.087157 11 6 0 1.265961 -0.687013 0.265318 12 1 0 1.866276 -1.219558 1.020482 13 1 0 0.310658 -2.483383 -0.428906 14 1 0 0.230789 2.510865 -0.290362 15 1 0 0.091544 1.115601 -1.497752 16 1 0 0.081469 -1.001457 -1.517393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770281 3.8604424 2.4551996 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 142.2197254268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.001546 -0.000479 -0.013063 Ang= -1.51 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) = 0.112071997407 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000908404 -0.000892324 0.000167374 2 6 0.001647211 0.000171649 -0.000891574 3 6 -0.001858953 0.001803786 0.003985369 4 6 -0.000791421 0.000510526 0.000516855 5 1 0.000410894 0.000085413 -0.000345239 6 1 -0.000240505 -0.000706482 -0.000376461 7 1 -0.000792352 0.000447637 -0.000348258 8 1 0.000785862 0.000025402 0.000204586 9 6 0.000059851 -0.000989998 0.001331044 10 1 -0.000365770 -0.000176211 0.000001771 11 6 0.002762171 -0.001559178 -0.003650107 12 1 0.000270909 0.000065153 -0.000157565 13 1 -0.000304456 0.000307625 -0.000024858 14 1 0.000171076 -0.000117816 0.000394128 15 1 -0.000243409 0.000997282 -0.000489468 16 1 -0.000602703 0.000027536 -0.000317596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985369 RMS 0.001118859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004819038 RMS 0.000630776 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10645 0.00170 0.00855 0.01004 0.01557 Eigenvalues --- 0.01776 0.01955 0.02338 0.02823 0.02965 Eigenvalues --- 0.03383 0.03608 0.03932 0.04174 0.04750 Eigenvalues --- 0.05145 0.05221 0.05550 0.06202 0.06521 Eigenvalues --- 0.07132 0.07684 0.07996 0.11224 0.11421 Eigenvalues --- 0.12025 0.13155 0.15646 0.38591 0.38664 Eigenvalues --- 0.38719 0.38741 0.39315 0.40137 0.40576 Eigenvalues --- 0.41410 0.41776 0.42195 0.45925 0.59289 Eigenvalues --- 0.59615 0.77869 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D13 1 0.63668 0.54295 0.20864 -0.15002 0.13619 D17 R2 D23 D39 A2 1 -0.13331 -0.11576 0.11464 -0.11323 -0.11004 RFO step: Lambda0=5.869053534D-06 Lambda=-6.44661731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05039636 RMS(Int)= 0.00138807 Iteration 2 RMS(Cart)= 0.00171977 RMS(Int)= 0.00042265 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00042265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01342 0.00130 0.00000 -0.00376 -0.00388 4.00953 R2 2.60961 0.00143 0.00000 0.00437 0.00406 2.61367 R3 2.07712 0.00026 0.00000 0.00081 0.00081 2.07793 R4 2.07923 0.00004 0.00000 -0.00021 -0.00021 2.07902 R5 2.61204 -0.00130 0.00000 -0.00141 -0.00130 2.61074 R6 2.07747 0.00009 0.00000 -0.00078 -0.00078 2.07668 R7 2.07970 -0.00018 0.00000 0.00036 0.00036 2.08006 R8 4.00417 0.00046 0.00000 -0.00215 -0.00224 4.00194 R9 2.60203 0.00482 0.00000 0.00945 0.00967 2.61171 R10 2.07570 0.00041 0.00000 0.00086 0.00086 2.07656 R11 2.08166 -0.00036 0.00000 -0.00140 -0.00140 2.08026 R12 2.07662 0.00063 0.00000 0.00142 0.00142 2.07804 R13 2.07962 -0.00023 0.00000 -0.00043 -0.00043 2.07918 R14 2.08261 -0.00012 0.00000 -0.00032 -0.00032 2.08229 R15 2.64213 0.00021 0.00000 -0.00179 -0.00148 2.64065 R16 2.08235 0.00020 0.00000 -0.00029 -0.00029 2.08206 A1 1.92781 -0.00012 0.00000 -0.00497 -0.00700 1.92081 A2 1.55511 -0.00020 0.00000 0.02054 0.02145 1.57656 A3 1.59412 0.00020 0.00000 -0.01406 -0.01325 1.58087 A4 2.09974 0.00028 0.00000 -0.00490 -0.00485 2.09488 A5 2.08640 -0.00007 0.00000 0.00665 0.00682 2.09322 A6 2.01530 -0.00018 0.00000 -0.00249 -0.00250 2.01280 A7 1.75125 0.00054 0.00000 -0.01110 -0.01202 1.73923 A8 1.76913 -0.00007 0.00000 0.00440 0.00499 1.77412 A9 1.54168 -0.00035 0.00000 0.00465 0.00468 1.54636 A10 2.08601 -0.00011 0.00000 0.00753 0.00777 2.09378 A11 2.12706 -0.00023 0.00000 -0.01133 -0.01141 2.11565 A12 1.99875 0.00029 0.00000 0.00453 0.00447 2.00323 A13 1.71566 -0.00015 0.00000 0.01516 0.01436 1.73003 A14 1.77745 -0.00003 0.00000 -0.00333 -0.00280 1.77465 A15 1.56258 -0.00025 0.00000 -0.00835 -0.00830 1.55428 A16 2.09691 0.00035 0.00000 -0.00213 -0.00197 2.09494 A17 2.11498 -0.00010 0.00000 0.00094 0.00093 2.11591 A18 2.00292 -0.00009 0.00000 -0.00049 -0.00056 2.00236 A19 1.90396 -0.00002 0.00000 0.01433 0.01235 1.91630 A20 2.08980 0.00004 0.00000 0.00372 0.00389 2.09368 A21 2.10117 0.00011 0.00000 -0.00564 -0.00558 2.09559 A22 1.61148 0.00027 0.00000 -0.01750 -0.01672 1.59476 A23 1.55719 -0.00041 0.00000 0.00939 0.01027 1.56746 A24 2.01271 -0.00009 0.00000 -0.00112 -0.00118 2.01153 A25 2.08787 -0.00036 0.00000 -0.00064 -0.00045 2.08742 A26 2.11856 0.00043 0.00000 -0.00150 -0.00188 2.11668 A27 2.06392 -0.00007 0.00000 0.00179 0.00194 2.06586 A28 2.11558 -0.00059 0.00000 -0.00112 -0.00140 2.11418 A29 2.08805 0.00045 0.00000 0.00035 0.00048 2.08853 A30 2.06479 0.00015 0.00000 0.00172 0.00180 2.06659 D1 -0.77171 -0.00037 0.00000 -0.09490 -0.09468 -0.86638 D2 -2.92191 -0.00042 0.00000 -0.10056 -0.10045 -3.02236 D3 1.35964 -0.00063 0.00000 -0.10642 -0.10634 1.25330 D4 1.36099 -0.00017 0.00000 -0.09246 -0.09226 1.26873 D5 -0.78922 -0.00022 0.00000 -0.09812 -0.09803 -0.88725 D6 -2.79085 -0.00044 0.00000 -0.10398 -0.10393 -2.89478 D7 -2.90712 -0.00036 0.00000 -0.09448 -0.09445 -3.00157 D8 1.22586 -0.00040 0.00000 -0.10015 -0.10022 1.12564 D9 -0.77577 -0.00062 0.00000 -0.10601 -0.10612 -0.88189 D10 -0.14834 -0.00031 0.00000 0.10451 0.10460 -0.04374 D11 1.67230 0.00004 0.00000 0.09410 0.09390 1.76619 D12 -1.90647 0.00017 0.00000 0.08590 0.08619 -1.82028 D13 -1.91909 -0.00013 0.00000 0.08439 0.08470 -1.83439 D14 -0.09846 0.00022 0.00000 0.07398 0.07400 -0.02446 D15 2.60597 0.00035 0.00000 0.06578 0.06629 2.67226 D16 1.66483 -0.00017 0.00000 0.08688 0.08668 1.75150 D17 -2.79772 0.00018 0.00000 0.07647 0.07598 -2.72175 D18 -0.09330 0.00031 0.00000 0.06827 0.06827 -0.02503 D19 -1.94599 -0.00002 0.00000 0.02048 0.02024 -1.92575 D20 1.02120 -0.00004 0.00000 0.01828 0.01780 1.03899 D21 -0.03521 0.00021 0.00000 0.02141 0.02130 -0.01392 D22 2.93197 0.00019 0.00000 0.01921 0.01886 2.95083 D23 2.68774 0.00012 0.00000 0.02461 0.02476 2.71249 D24 -0.62826 0.00010 0.00000 0.02241 0.02231 -0.60595 D25 1.02825 -0.00035 0.00000 -0.08714 -0.08736 0.94089 D26 -1.11226 -0.00050 0.00000 -0.08742 -0.08752 -1.19978 D27 -3.12480 -0.00040 0.00000 -0.08658 -0.08656 3.07182 D28 -3.10284 -0.00004 0.00000 -0.08520 -0.08534 3.09500 D29 1.03983 -0.00019 0.00000 -0.08548 -0.08550 0.95433 D30 -0.97271 -0.00009 0.00000 -0.08464 -0.08454 -1.05725 D31 -1.09176 -0.00019 0.00000 -0.08790 -0.08801 -1.17978 D32 3.05091 -0.00035 0.00000 -0.08819 -0.08817 2.96274 D33 1.03837 -0.00025 0.00000 -0.08735 -0.08721 0.95116 D34 -1.05519 0.00001 0.00000 0.00985 0.01037 -1.04482 D35 1.89946 0.00010 0.00000 0.01597 0.01624 1.91570 D36 -2.95648 0.00002 0.00000 0.00457 0.00491 -2.95157 D37 -0.00182 0.00011 0.00000 0.01068 0.01078 0.00896 D38 0.59426 -0.00040 0.00000 0.00951 0.00961 0.60387 D39 -2.73427 -0.00031 0.00000 0.01563 0.01548 -2.71879 D40 -0.01682 -0.00005 0.00000 0.00831 0.00831 -0.00851 D41 -2.97390 -0.00017 0.00000 0.00241 0.00265 -2.97125 D42 2.95268 -0.00010 0.00000 0.00591 0.00568 2.95835 D43 -0.00440 -0.00022 0.00000 0.00001 0.00001 -0.00439 Item Value Threshold Converged? Maximum Force 0.004819 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.165752 0.001800 NO RMS Displacement 0.050347 0.001200 NO Predicted change in Energy=-3.919724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.898908 1.650802 -2.900395 2 6 0 6.007144 1.650786 -2.661268 3 6 0 5.026114 4.304369 -2.636392 4 6 0 3.425005 2.949826 -2.930431 5 1 0 3.998499 1.079659 -3.834729 6 1 0 3.784349 1.045590 -1.988821 7 1 0 3.169637 3.419125 -3.891565 8 1 0 2.912874 3.370243 -2.052061 9 6 0 6.352423 2.551470 -3.650313 10 1 0 6.876858 2.195510 -4.551667 11 6 0 5.872373 3.863723 -3.636268 12 1 0 6.040420 4.492863 -4.525009 13 1 0 4.518005 5.273854 -2.733534 14 1 0 6.244236 0.584627 -2.782709 15 1 0 5.861924 1.975303 -1.619547 16 1 0 5.123236 3.936875 -1.603274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121754 0.000000 3 C 2.895118 2.829230 0.000000 4 C 1.383094 2.902997 2.117733 0.000000 5 H 1.099592 2.395381 3.590370 2.155034 0.000000 6 H 1.100169 2.399846 3.546966 2.154500 1.858601 7 H 2.154350 3.562597 2.409486 1.099651 2.482608 8 H 2.156018 3.591959 2.383236 1.100256 3.098913 9 C 2.719065 1.381542 2.420700 3.040837 2.782300 10 H 3.448419 2.150985 3.397179 3.887504 3.169239 11 C 3.055011 2.421957 1.382055 2.706108 3.361815 12 H 3.911874 3.398830 2.152028 3.429874 4.036816 13 H 3.679352 3.917828 1.098868 2.575757 4.367355 14 H 2.578980 1.098934 3.916850 3.682940 2.528861 15 H 2.366285 1.100719 2.675277 2.933716 3.030110 16 H 2.899592 2.669616 1.100825 2.370569 3.795801 6 7 8 9 10 6 H 0.000000 7 H 3.103543 0.000000 8 H 2.483441 1.857981 0.000000 9 C 3.409286 3.307741 3.880115 0.000000 10 H 4.177811 3.959351 4.831273 1.101898 0.000000 11 C 3.875022 2.750931 3.392914 1.397374 2.151716 12 H 4.837954 3.129785 4.142136 2.152080 2.445030 13 H 4.355578 2.568881 2.581586 3.408364 4.283223 14 H 2.625602 4.326326 4.403575 2.152420 2.474746 15 H 2.305872 3.807243 3.290870 2.167157 3.110613 16 H 3.209485 3.053013 2.325549 2.760546 3.847150 11 12 13 14 15 11 C 0.000000 12 H 1.101780 0.000000 13 H 2.153534 2.477313 0.000000 14 H 3.408712 4.283861 4.997113 0.000000 15 H 2.762862 3.848596 3.731960 1.852859 0.000000 16 H 2.167861 3.112376 1.852377 3.726295 2.096114 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 -1.466228 0.683456 0.236256 2 6 0 0.380833 1.420276 -0.503542 3 6 0 0.386413 -1.408903 -0.519700 4 6 0 -1.446937 -0.699148 0.267620 5 1 0 -1.330418 1.256864 1.164621 6 1 0 -2.008714 1.206872 -0.565065 7 1 0 -1.272697 -1.224503 1.217818 8 1 0 -1.992950 -1.275506 -0.494119 9 6 0 1.252218 0.701095 0.291521 10 1 0 1.837117 1.221463 1.066950 11 6 0 1.259138 -0.696219 0.280618 12 1 0 1.852307 -1.223421 1.044901 13 1 0 0.280171 -2.494518 -0.386803 14 1 0 0.264968 2.502446 -0.351429 15 1 0 0.092567 1.061528 -1.503435 16 1 0 0.085019 -1.034562 -1.510077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766514 3.8562734 2.4527454 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 142.1893359484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.001127 0.000293 0.007594 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111683855501 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139058 0.000359871 -0.000330273 2 6 -0.000027302 -0.000008713 0.000336507 3 6 0.000178459 0.000034530 -0.000161907 4 6 0.000053801 -0.000223119 0.000261626 5 1 0.000093416 0.000022089 -0.000023622 6 1 0.000007982 -0.000057474 -0.000100664 7 1 -0.000077227 0.000000382 0.000034472 8 1 0.000088916 -0.000051982 0.000085483 9 6 0.000287312 -0.000103200 -0.000203254 10 1 -0.000006420 0.000015776 -0.000047464 11 6 -0.000328600 -0.000006490 0.000135485 12 1 -0.000014274 0.000019516 -0.000009395 13 1 0.000018957 0.000010394 -0.000065740 14 1 -0.000081673 0.000018581 0.000072143 15 1 0.000003489 -0.000010798 0.000047932 16 1 -0.000057777 -0.000019362 -0.000031328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359871 RMS 0.000136086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299418 RMS 0.000068926 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10564 0.00161 0.00642 0.00987 0.01564 Eigenvalues --- 0.01716 0.01945 0.02328 0.02802 0.02956 Eigenvalues --- 0.03369 0.03601 0.03937 0.04177 0.04764 Eigenvalues --- 0.05163 0.05221 0.05560 0.06207 0.06531 Eigenvalues --- 0.07141 0.07690 0.08000 0.11225 0.11478 Eigenvalues --- 0.12029 0.13141 0.15477 0.38592 0.38671 Eigenvalues --- 0.38719 0.38742 0.39339 0.40135 0.40573 Eigenvalues --- 0.41413 0.41776 0.42195 0.46003 0.59162 Eigenvalues --- 0.59642 0.77841 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D13 1 -0.63516 -0.54171 -0.20714 0.15421 -0.13466 D17 D39 R2 D23 A2 1 0.13321 0.12064 0.11717 -0.11620 0.11254 RFO step: Lambda0=3.292257708D-08 Lambda=-6.69508664D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02166001 RMS(Int)= 0.00025112 Iteration 2 RMS(Cart)= 0.00031750 RMS(Int)= 0.00008965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00953 0.00000 0.00000 -0.00569 -0.00572 4.00382 R2 2.61367 -0.00030 0.00000 -0.00103 -0.00109 2.61258 R3 2.07793 0.00002 0.00000 0.00005 0.00005 2.07798 R4 2.07902 -0.00005 0.00000 0.00013 0.00013 2.07915 R5 2.61074 0.00020 0.00000 0.00124 0.00127 2.61200 R6 2.07668 -0.00004 0.00000 -0.00002 -0.00002 2.07666 R7 2.08006 0.00004 0.00000 -0.00003 -0.00003 2.08003 R8 4.00194 -0.00003 0.00000 0.00346 0.00345 4.00538 R9 2.61171 -0.00019 0.00000 -0.00112 -0.00109 2.61062 R10 2.07656 0.00001 0.00000 -0.00004 -0.00004 2.07652 R11 2.08026 -0.00003 0.00000 -0.00015 -0.00015 2.08011 R12 2.07804 -0.00001 0.00000 -0.00006 -0.00006 2.07798 R13 2.07918 0.00001 0.00000 -0.00002 -0.00002 2.07916 R14 2.08229 0.00003 0.00000 -0.00012 -0.00012 2.08217 R15 2.64065 0.00012 0.00000 0.00025 0.00030 2.64096 R16 2.08206 0.00002 0.00000 0.00021 0.00021 2.08227 A1 1.92081 0.00008 0.00000 -0.00107 -0.00151 1.91930 A2 1.57656 -0.00001 0.00000 0.01019 0.01037 1.58693 A3 1.58087 -0.00010 0.00000 -0.00926 -0.00909 1.57178 A4 2.09488 0.00006 0.00000 0.00146 0.00147 2.09635 A5 2.09322 -0.00003 0.00000 0.00026 0.00028 2.09350 A6 2.01280 -0.00003 0.00000 -0.00178 -0.00177 2.01103 A7 1.73923 -0.00010 0.00000 -0.00640 -0.00659 1.73264 A8 1.77412 0.00000 0.00000 -0.00207 -0.00195 1.77217 A9 1.54636 0.00004 0.00000 0.00746 0.00748 1.55384 A10 2.09378 -0.00001 0.00000 -0.00104 -0.00103 2.09275 A11 2.11565 0.00009 0.00000 0.00328 0.00329 2.11894 A12 2.00323 -0.00004 0.00000 -0.00153 -0.00154 2.00169 A13 1.73003 -0.00001 0.00000 0.00310 0.00293 1.73296 A14 1.77465 0.00000 0.00000 -0.00023 -0.00011 1.77454 A15 1.55428 -0.00001 0.00000 -0.00391 -0.00390 1.55038 A16 2.09494 0.00001 0.00000 -0.00005 -0.00002 2.09492 A17 2.11591 -0.00002 0.00000 -0.00094 -0.00093 2.11497 A18 2.00236 0.00002 0.00000 0.00128 0.00127 2.00362 A19 1.91630 0.00001 0.00000 0.00232 0.00190 1.91820 A20 2.09368 0.00000 0.00000 0.00050 0.00053 2.09421 A21 2.09559 -0.00003 0.00000 -0.00143 -0.00142 2.09417 A22 1.59476 -0.00005 0.00000 -0.00950 -0.00933 1.58543 A23 1.56746 0.00005 0.00000 0.00743 0.00760 1.57506 A24 2.01153 0.00002 0.00000 0.00085 0.00085 2.01238 A25 2.08742 0.00008 0.00000 0.00148 0.00151 2.08893 A26 2.11668 -0.00011 0.00000 -0.00268 -0.00274 2.11395 A27 2.06586 0.00002 0.00000 0.00064 0.00065 2.06651 A28 2.11418 0.00004 0.00000 0.00132 0.00127 2.11546 A29 2.08853 -0.00004 0.00000 -0.00043 -0.00041 2.08812 A30 2.06659 0.00000 0.00000 -0.00024 -0.00023 2.06636 D1 -0.86638 -0.00016 0.00000 -0.04392 -0.04389 -0.91027 D2 -3.02236 -0.00010 0.00000 -0.03979 -0.03978 -3.06214 D3 1.25330 -0.00007 0.00000 -0.03969 -0.03969 1.21361 D4 1.26873 -0.00008 0.00000 -0.03814 -0.03810 1.23063 D5 -0.88725 -0.00002 0.00000 -0.03401 -0.03400 -0.92125 D6 -2.89478 0.00001 0.00000 -0.03391 -0.03390 -2.92868 D7 -3.00157 -0.00010 0.00000 -0.03988 -0.03988 -3.04145 D8 1.12564 -0.00005 0.00000 -0.03575 -0.03578 1.08986 D9 -0.88189 -0.00002 0.00000 -0.03565 -0.03568 -0.91757 D10 -0.04374 0.00016 0.00000 0.04934 0.04934 0.00560 D11 1.76619 0.00010 0.00000 0.03918 0.03913 1.80532 D12 -1.82028 0.00010 0.00000 0.03917 0.03923 -1.78105 D13 -1.83439 0.00008 0.00000 0.03648 0.03654 -1.79785 D14 -0.02446 0.00003 0.00000 0.02632 0.02632 0.00187 D15 2.67226 0.00003 0.00000 0.02632 0.02642 2.69868 D16 1.75150 0.00007 0.00000 0.03708 0.03702 1.78853 D17 -2.72175 0.00001 0.00000 0.02692 0.02681 -2.69494 D18 -0.02503 0.00001 0.00000 0.02691 0.02691 0.00188 D19 -1.92575 0.00004 0.00000 0.00712 0.00705 -1.91870 D20 1.03899 -0.00001 0.00000 0.00348 0.00334 1.04233 D21 -0.01392 -0.00004 0.00000 -0.00009 -0.00012 -0.01403 D22 2.95083 -0.00009 0.00000 -0.00374 -0.00383 2.94700 D23 2.71249 0.00003 0.00000 0.00152 0.00155 2.71405 D24 -0.60595 -0.00002 0.00000 -0.00213 -0.00216 -0.60811 D25 0.94089 -0.00005 0.00000 -0.03954 -0.03956 0.90133 D26 -1.19978 -0.00003 0.00000 -0.03648 -0.03651 -1.23629 D27 3.07182 -0.00006 0.00000 -0.03744 -0.03743 3.03439 D28 3.09500 -0.00005 0.00000 -0.03857 -0.03858 3.05642 D29 0.95433 -0.00003 0.00000 -0.03551 -0.03553 0.91881 D30 -1.05725 -0.00006 0.00000 -0.03647 -0.03645 -1.09369 D31 -1.17978 -0.00003 0.00000 -0.03814 -0.03815 -1.21792 D32 2.96274 -0.00002 0.00000 -0.03508 -0.03509 2.92765 D33 0.95116 -0.00004 0.00000 -0.03604 -0.03601 0.91514 D34 -1.04482 -0.00005 0.00000 -0.00133 -0.00120 -1.04602 D35 1.91570 0.00000 0.00000 0.00284 0.00290 1.91860 D36 -2.95157 -0.00003 0.00000 -0.00310 -0.00302 -2.95459 D37 0.00896 0.00001 0.00000 0.00106 0.00108 0.01004 D38 0.60387 -0.00007 0.00000 -0.00424 -0.00421 0.59966 D39 -2.71879 -0.00003 0.00000 -0.00007 -0.00011 -2.71890 D40 -0.00851 0.00005 0.00000 0.01274 0.01274 0.00423 D41 -2.97125 0.00001 0.00000 0.00865 0.00871 -2.96255 D42 2.95835 0.00001 0.00000 0.00923 0.00916 2.96752 D43 -0.00439 -0.00003 0.00000 0.00514 0.00513 0.00074 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.071769 0.001800 NO RMS Displacement 0.021663 0.001200 NO Predicted change in Energy=-3.472046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.902286 1.651955 -2.919763 2 6 0 6.003524 1.654889 -2.648101 3 6 0 5.027434 4.308777 -2.646728 4 6 0 3.423655 2.948963 -2.913791 5 1 0 4.007901 1.107255 -3.869137 6 1 0 3.786630 1.019685 -2.026800 7 1 0 3.146228 3.436808 -3.859415 8 1 0 2.929157 3.348505 -2.015805 9 6 0 6.355568 2.546811 -3.643618 10 1 0 6.885266 2.183967 -4.539055 11 6 0 5.870776 3.857566 -3.643559 12 1 0 6.036323 4.477509 -4.539343 13 1 0 4.518346 5.276716 -2.753439 14 1 0 6.241049 0.587742 -2.759489 15 1 0 5.849976 1.985745 -1.609587 16 1 0 5.127889 3.951730 -1.610354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118728 0.000000 3 C 2.898139 2.827698 0.000000 4 C 1.382517 2.898438 2.119558 0.000000 5 H 1.099620 2.402778 3.575399 2.155439 0.000000 6 H 1.100239 2.388330 3.569599 2.154210 1.857642 7 H 2.154129 3.578639 2.402057 1.099619 2.483826 8 H 2.154624 3.566493 2.392270 1.100246 3.101891 9 C 2.709857 1.382213 2.421209 3.048030 2.763100 10 H 3.435595 2.152464 3.398126 3.899930 3.144413 11 C 3.043608 2.420815 1.381480 2.710446 3.329474 12 H 3.893701 3.397802 2.151353 3.435827 3.990274 13 H 3.680501 3.915927 1.098847 2.577304 4.346233 14 H 2.574500 1.098921 3.915569 3.679251 2.547188 15 H 2.370964 1.100706 2.673708 2.918180 3.044758 16 H 2.916439 2.668171 1.100747 2.368312 3.800988 6 7 8 9 10 6 H 0.000000 7 H 3.100174 0.000000 8 H 2.481690 1.858444 0.000000 9 C 3.397890 3.337443 3.877213 0.000000 10 H 4.155542 4.001491 4.834640 1.101837 0.000000 11 C 3.874422 2.765284 3.400272 1.397534 2.152218 12 H 4.830170 3.146110 4.159011 2.152170 2.445617 13 H 4.380152 2.547774 2.605307 3.408839 4.284371 14 H 2.597611 4.347981 4.375330 2.152383 2.475845 15 H 2.316190 3.804939 3.248587 2.169723 3.113342 16 H 3.251044 3.041447 2.315749 2.759556 3.845862 11 12 13 14 15 11 C 0.000000 12 H 1.101892 0.000000 13 H 2.152990 2.476376 0.000000 14 H 3.407409 4.282532 4.995420 0.000000 15 H 2.764270 3.850595 3.729897 1.851924 0.000000 16 H 2.166718 3.111378 1.853044 3.725057 2.094399 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 -1.450739 0.698314 0.254297 2 6 0 0.390608 1.411546 -0.513657 3 6 0 0.377057 -1.416120 -0.512216 4 6 0 -1.460168 -0.684165 0.250261 5 1 0 -1.291322 1.246173 1.194297 6 1 0 -1.992460 1.253568 -0.525931 7 1 0 -1.309823 -1.237578 1.188501 8 1 0 -2.007711 -1.228062 -0.533904 9 6 0 1.258924 0.692690 0.286209 10 1 0 1.849895 1.214079 1.056243 11 6 0 1.249934 -0.704814 0.288169 12 1 0 1.833664 -1.231480 1.060209 13 1 0 0.260393 -2.499624 -0.371247 14 1 0 0.283549 2.495742 -0.369839 15 1 0 0.094401 1.048426 -1.509629 16 1 0 0.085723 -1.045953 -1.507075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765359 3.8599035 2.4556583 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 142.2097808531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000156 0.000146 0.004979 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) = 0.111658480252 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117892 -0.000518760 0.000312558 2 6 0.000221443 -0.000130521 -0.000494223 3 6 -0.000206455 -0.000015106 0.000213436 4 6 -0.000159314 0.000288751 -0.000164437 5 1 -0.000028364 0.000121990 -0.000058352 6 1 -0.000052368 -0.000069197 0.000050174 7 1 -0.000007515 0.000077069 0.000006920 8 1 0.000024745 0.000031557 -0.000036206 9 6 -0.000352175 -0.000041765 0.000371956 10 1 -0.000050656 -0.000042308 0.000053935 11 6 0.000523327 0.000115813 -0.000286905 12 1 0.000013636 -0.000024258 0.000001019 13 1 -0.000037454 -0.000036019 0.000014152 14 1 0.000108244 -0.000062118 0.000066842 15 1 -0.000068345 0.000188487 -0.000142492 16 1 -0.000046643 0.000116388 0.000091623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523327 RMS 0.000188341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458192 RMS 0.000097120 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10575 0.00142 0.00671 0.01045 0.01559 Eigenvalues --- 0.01733 0.01938 0.02312 0.02844 0.02963 Eigenvalues --- 0.03366 0.03601 0.03939 0.04178 0.04770 Eigenvalues --- 0.05154 0.05223 0.05559 0.06205 0.06528 Eigenvalues --- 0.07142 0.07684 0.08009 0.11228 0.11502 Eigenvalues --- 0.12029 0.13141 0.15408 0.38594 0.38673 Eigenvalues --- 0.38721 0.38742 0.39351 0.40134 0.40570 Eigenvalues --- 0.41413 0.41778 0.42196 0.46029 0.59083 Eigenvalues --- 0.59660 0.77829 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D13 1 0.63477 0.54245 0.20711 -0.15483 0.13356 D17 D39 R2 D23 A2 1 -0.13339 -0.12031 -0.11738 0.11493 -0.11340 RFO step: Lambda0=8.448694591D-10 Lambda=-1.17255118D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260627 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00382 0.00008 0.00000 0.00067 0.00067 4.00449 R2 2.61258 0.00046 0.00000 0.00056 0.00056 2.61314 R3 2.07798 -0.00001 0.00000 0.00005 0.00005 2.07803 R4 2.07915 0.00009 0.00000 -0.00002 -0.00002 2.07913 R5 2.61200 -0.00032 0.00000 -0.00133 -0.00133 2.61067 R6 2.07666 0.00008 0.00000 -0.00012 -0.00012 2.07654 R7 2.08003 -0.00007 0.00000 0.00019 0.00019 2.08022 R8 4.00538 0.00004 0.00000 0.00101 0.00101 4.00639 R9 2.61062 0.00039 0.00000 0.00059 0.00059 2.61121 R10 2.07652 -0.00002 0.00000 0.00014 0.00014 2.07666 R11 2.08011 0.00004 0.00000 0.00002 0.00002 2.08013 R12 2.07798 0.00003 0.00000 0.00002 0.00002 2.07800 R13 2.07916 -0.00003 0.00000 -0.00005 -0.00005 2.07911 R14 2.08217 -0.00005 0.00000 0.00005 0.00005 2.08222 R15 2.64096 0.00002 0.00000 -0.00011 -0.00011 2.64085 R16 2.08227 -0.00001 0.00000 -0.00010 -0.00010 2.08217 A1 1.91930 -0.00008 0.00000 -0.00154 -0.00154 1.91776 A2 1.58693 0.00001 0.00000 -0.00034 -0.00035 1.58658 A3 1.57178 0.00010 0.00000 0.00202 0.00202 1.57380 A4 2.09635 -0.00009 0.00000 -0.00325 -0.00326 2.09310 A5 2.09350 0.00005 0.00000 0.00149 0.00149 2.09499 A6 2.01103 0.00004 0.00000 0.00193 0.00193 2.01295 A7 1.73264 0.00010 0.00000 0.00100 0.00100 1.73364 A8 1.77217 0.00003 0.00000 0.00210 0.00209 1.77427 A9 1.55384 -0.00008 0.00000 -0.00372 -0.00372 1.55012 A10 2.09275 0.00006 0.00000 0.00309 0.00309 2.09584 A11 2.11894 -0.00015 0.00000 -0.00482 -0.00482 2.11413 A12 2.00169 0.00007 0.00000 0.00174 0.00174 2.00342 A13 1.73296 0.00002 0.00000 0.00179 0.00178 1.73474 A14 1.77454 -0.00001 0.00000 -0.00107 -0.00107 1.77347 A15 1.55038 -0.00001 0.00000 0.00008 0.00008 1.55046 A16 2.09492 0.00001 0.00000 -0.00100 -0.00099 2.09392 A17 2.11497 0.00005 0.00000 0.00188 0.00188 2.11685 A18 2.00362 -0.00005 0.00000 -0.00118 -0.00118 2.00244 A19 1.91820 0.00002 0.00000 0.00212 0.00211 1.92032 A20 2.09421 0.00001 0.00000 0.00117 0.00117 2.09538 A21 2.09417 0.00004 0.00000 -0.00014 -0.00013 2.09403 A22 1.58543 0.00001 0.00000 -0.00104 -0.00104 1.58438 A23 1.57506 -0.00007 0.00000 -0.00153 -0.00153 1.57353 A24 2.01238 -0.00003 0.00000 -0.00099 -0.00099 2.01139 A25 2.08893 -0.00017 0.00000 -0.00134 -0.00134 2.08759 A26 2.11395 0.00022 0.00000 0.00203 0.00202 2.11597 A27 2.06651 -0.00004 0.00000 -0.00023 -0.00023 2.06628 A28 2.11546 -0.00012 0.00000 -0.00033 -0.00034 2.11511 A29 2.08812 0.00008 0.00000 0.00011 0.00011 2.08823 A30 2.06636 0.00002 0.00000 -0.00021 -0.00021 2.06615 D1 -0.91027 0.00015 0.00000 0.00320 0.00320 -0.90707 D2 -3.06214 0.00004 0.00000 -0.00116 -0.00116 -3.06331 D3 1.21361 -0.00001 0.00000 -0.00229 -0.00229 1.21132 D4 1.23063 0.00004 0.00000 -0.00090 -0.00090 1.22973 D5 -0.92125 -0.00007 0.00000 -0.00526 -0.00526 -0.92651 D6 -2.92868 -0.00013 0.00000 -0.00639 -0.00639 -2.93507 D7 -3.04145 0.00008 0.00000 0.00106 0.00106 -3.04039 D8 1.08986 -0.00003 0.00000 -0.00330 -0.00330 1.08656 D9 -0.91757 -0.00009 0.00000 -0.00443 -0.00443 -0.92200 D10 0.00560 -0.00012 0.00000 -0.00217 -0.00217 0.00343 D11 1.80532 -0.00009 0.00000 -0.00146 -0.00146 1.80386 D12 -1.78105 -0.00007 0.00000 -0.00160 -0.00160 -1.78265 D13 -1.79785 -0.00004 0.00000 0.00097 0.00096 -1.79689 D14 0.00187 -0.00001 0.00000 0.00168 0.00167 0.00354 D15 2.69868 0.00002 0.00000 0.00154 0.00154 2.70022 D16 1.78853 -0.00003 0.00000 0.00007 0.00007 1.78860 D17 -2.69494 0.00001 0.00000 0.00078 0.00078 -2.69416 D18 0.00188 0.00003 0.00000 0.00065 0.00065 0.00252 D19 -1.91870 -0.00005 0.00000 -0.00017 -0.00017 -1.91887 D20 1.04233 0.00000 0.00000 0.00278 0.00278 1.04511 D21 -0.01403 0.00007 0.00000 0.00420 0.00420 -0.00983 D22 2.94700 0.00012 0.00000 0.00714 0.00715 2.95415 D23 2.71405 0.00003 0.00000 0.00466 0.00466 2.71870 D24 -0.60811 0.00007 0.00000 0.00760 0.00760 -0.60050 D25 0.90133 -0.00001 0.00000 -0.00070 -0.00070 0.90063 D26 -1.23629 -0.00003 0.00000 -0.00204 -0.00204 -1.23833 D27 3.03439 0.00001 0.00000 -0.00101 -0.00101 3.03338 D28 3.05642 0.00000 0.00000 -0.00149 -0.00149 3.05493 D29 0.91881 -0.00002 0.00000 -0.00283 -0.00283 0.91598 D30 -1.09369 0.00002 0.00000 -0.00180 -0.00180 -1.09550 D31 -1.21792 -0.00006 0.00000 -0.00276 -0.00276 -1.22068 D32 2.92765 -0.00007 0.00000 -0.00410 -0.00410 2.92354 D33 0.91514 -0.00004 0.00000 -0.00307 -0.00307 0.91207 D34 -1.04602 0.00007 0.00000 0.00663 0.00663 -1.03939 D35 1.91860 0.00001 0.00000 0.00368 0.00368 1.92228 D36 -2.95459 0.00007 0.00000 0.00711 0.00711 -2.94747 D37 0.01004 0.00001 0.00000 0.00416 0.00416 0.01420 D38 0.59966 0.00008 0.00000 0.00823 0.00823 0.60789 D39 -2.71890 0.00002 0.00000 0.00528 0.00528 -2.71362 D40 0.00423 -0.00005 0.00000 -0.00678 -0.00678 -0.00255 D41 -2.96255 0.00000 0.00000 -0.00389 -0.00389 -2.96644 D42 2.96752 -0.00002 0.00000 -0.00398 -0.00398 2.96353 D43 0.00074 0.00003 0.00000 -0.00110 -0.00110 -0.00035 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.011179 0.001800 NO RMS Displacement 0.002606 0.001200 NO Predicted change in Energy=-5.863169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.901364 1.649665 -2.918123 2 6 0 6.003460 1.653545 -2.650369 3 6 0 5.027362 4.309266 -2.646948 4 6 0 3.424314 2.947576 -2.913086 5 1 0 4.005981 1.107334 -3.868992 6 1 0 3.785509 1.016914 -2.025540 7 1 0 3.146640 3.435964 -3.858372 8 1 0 2.930778 3.348420 -2.015186 9 6 0 6.354201 2.546622 -3.644332 10 1 0 6.883011 2.183867 -4.540362 11 6 0 5.873489 3.858814 -3.642194 12 1 0 6.042238 4.479884 -4.536532 13 1 0 4.516748 5.276178 -2.756436 14 1 0 6.243090 0.586638 -2.758870 15 1 0 5.847808 1.988468 -1.613367 16 1 0 5.126013 3.955470 -1.609274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119084 0.000000 3 C 2.900842 2.829423 0.000000 4 C 1.382814 2.897504 2.120092 0.000000 5 H 1.099645 2.402771 3.576168 2.153738 0.000000 6 H 1.100228 2.390610 3.573224 2.155379 1.858790 7 H 2.155119 3.577389 2.401524 1.099631 2.482156 8 H 2.154786 3.566151 2.391237 1.100218 3.100827 9 C 2.710779 1.381509 2.421197 3.046264 2.763360 10 H 3.436168 2.151029 3.397908 3.897931 3.144354 11 C 3.048589 2.421533 1.381794 2.713008 3.333117 12 H 3.900350 3.398133 2.151653 3.440504 3.995754 13 H 3.681907 3.917274 1.098924 2.576885 4.344874 14 H 2.576639 1.098857 3.917714 3.680124 2.551108 15 H 2.367662 1.100806 2.669743 2.912470 3.042461 16 H 2.920546 2.674444 1.100759 2.368872 3.804297 6 7 8 9 10 6 H 0.000000 7 H 3.101488 0.000000 8 H 2.483263 1.857847 0.000000 9 C 3.399805 3.335445 3.875155 0.000000 10 H 4.156998 3.999167 4.832479 1.101863 0.000000 11 C 3.879386 2.767895 3.401060 1.397476 2.152043 12 H 4.836328 3.151851 4.161560 2.151939 2.445120 13 H 4.382950 2.545162 2.604036 3.408090 4.282988 14 H 2.600503 4.349203 4.376291 2.153584 2.476762 15 H 2.316653 3.798895 3.243454 2.166285 3.110809 16 H 3.256585 3.040764 2.313511 2.763107 3.849273 11 12 13 14 15 11 C 0.000000 12 H 1.101836 0.000000 13 H 2.152728 2.475873 0.000000 14 H 3.409400 4.284599 4.997205 0.000000 15 H 2.759528 3.845757 3.726576 1.852986 0.000000 16 H 2.168139 3.111803 1.852418 3.730746 2.095257 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 -1.462570 0.678975 0.252992 2 6 0 0.370138 1.417382 -0.512811 3 6 0 0.397494 -1.411908 -0.510720 4 6 0 -1.450069 -0.703781 0.250763 5 1 0 -1.310471 1.227445 1.193878 6 1 0 -2.012754 1.225964 -0.527138 7 1 0 -1.291566 -1.254635 1.189180 8 1 0 -1.988628 -1.257175 -0.532939 9 6 0 1.247824 0.710377 0.286175 10 1 0 1.830843 1.240606 1.056270 11 6 0 1.262653 -0.687020 0.286395 12 1 0 1.857089 -1.204372 1.056483 13 1 0 0.295506 -2.496409 -0.365505 14 1 0 0.248737 2.500570 -0.373340 15 1 0 0.078752 1.044500 -1.506707 16 1 0 0.099671 -1.050652 -1.506946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762458 3.8577121 2.4531543 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 142.1955084049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000339 -0.000087 -0.007191 Ang= 0.83 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) = 0.111656780685 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103508 0.000179163 -0.000189376 2 6 -0.000052096 0.000077879 0.000321041 3 6 0.000127653 0.000122083 0.000015856 4 6 -0.000212482 -0.000026126 0.000117193 5 1 0.000013470 -0.000132762 0.000051937 6 1 0.000030748 0.000037772 -0.000041183 7 1 0.000069733 -0.000046996 -0.000031698 8 1 -0.000014126 0.000001353 0.000020483 9 6 0.000386962 -0.000055604 -0.000258930 10 1 0.000010869 0.000040568 -0.000047491 11 6 -0.000238471 -0.000040680 0.000022681 12 1 -0.000040584 -0.000006174 -0.000027313 13 1 0.000031036 0.000020485 0.000036979 14 1 -0.000025984 0.000049600 -0.000047482 15 1 0.000026149 -0.000143151 0.000105316 16 1 -0.000009369 -0.000077410 -0.000048013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386962 RMS 0.000116276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257255 RMS 0.000056727 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10541 0.00087 0.00745 0.01066 0.01553 Eigenvalues --- 0.01781 0.01975 0.02320 0.02914 0.03276 Eigenvalues --- 0.03370 0.03602 0.03944 0.04402 0.04840 Eigenvalues --- 0.05175 0.05241 0.05567 0.06229 0.06532 Eigenvalues --- 0.07143 0.07699 0.08023 0.11274 0.11622 Eigenvalues --- 0.12051 0.13300 0.15440 0.38613 0.38681 Eigenvalues --- 0.38738 0.38754 0.39354 0.40135 0.40570 Eigenvalues --- 0.41420 0.41782 0.42200 0.46036 0.59103 Eigenvalues --- 0.59880 0.77888 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D13 1 -0.63306 -0.54505 -0.21024 0.14411 -0.13555 D17 D23 R2 D39 A2 1 0.13169 -0.12039 0.11791 0.11377 0.11326 RFO step: Lambda0=1.470148676D-07 Lambda=-5.18127829D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422641 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00449 0.00013 0.00000 0.00102 0.00102 4.00551 R2 2.61314 -0.00003 0.00000 0.00043 0.00043 2.61357 R3 2.07803 0.00002 0.00000 0.00000 0.00000 2.07802 R4 2.07913 -0.00006 0.00000 -0.00004 -0.00004 2.07909 R5 2.61067 0.00026 0.00000 0.00065 0.00065 2.61132 R6 2.07654 -0.00005 0.00000 0.00010 0.00010 2.07664 R7 2.08022 0.00005 0.00000 -0.00013 -0.00013 2.08010 R8 4.00639 0.00008 0.00000 -0.00230 -0.00230 4.00409 R9 2.61121 -0.00001 0.00000 0.00037 0.00037 2.61158 R10 2.07666 0.00000 0.00000 -0.00008 -0.00008 2.07658 R11 2.08013 -0.00002 0.00000 0.00007 0.00007 2.08020 R12 2.07800 -0.00001 0.00000 0.00004 0.00004 2.07804 R13 2.07911 0.00002 0.00000 -0.00002 -0.00002 2.07909 R14 2.08222 0.00003 0.00000 -0.00001 -0.00001 2.08221 R15 2.64085 0.00008 0.00000 0.00000 0.00000 2.64085 R16 2.08217 0.00001 0.00000 -0.00004 -0.00004 2.08213 A1 1.91776 0.00006 0.00000 0.00133 0.00132 1.91908 A2 1.58658 -0.00003 0.00000 -0.00182 -0.00182 1.58477 A3 1.57380 -0.00005 0.00000 0.00104 0.00105 1.57485 A4 2.09310 0.00008 0.00000 0.00109 0.00109 2.09419 A5 2.09499 -0.00003 0.00000 -0.00061 -0.00061 2.09438 A6 2.01295 -0.00005 0.00000 -0.00081 -0.00081 2.01214 A7 1.73364 -0.00002 0.00000 0.00082 0.00082 1.73446 A8 1.77427 0.00000 0.00000 -0.00044 -0.00044 1.77383 A9 1.55012 0.00002 0.00000 0.00053 0.00053 1.55065 A10 2.09584 -0.00007 0.00000 -0.00140 -0.00140 2.09444 A11 2.11413 0.00011 0.00000 0.00187 0.00187 2.11599 A12 2.00342 -0.00004 0.00000 -0.00076 -0.00076 2.00266 A13 1.73474 0.00001 0.00000 -0.00147 -0.00148 1.73327 A14 1.77347 -0.00001 0.00000 0.00065 0.00065 1.77411 A15 1.55046 0.00000 0.00000 0.00105 0.00105 1.55152 A16 2.09392 0.00000 0.00000 0.00070 0.00070 2.09462 A17 2.11685 -0.00001 0.00000 -0.00060 -0.00060 2.11626 A18 2.00244 0.00001 0.00000 -0.00018 -0.00018 2.00226 A19 1.92032 -0.00006 0.00000 -0.00175 -0.00176 1.91856 A20 2.09538 -0.00002 0.00000 -0.00101 -0.00101 2.09436 A21 2.09403 0.00000 0.00000 0.00050 0.00050 2.09454 A22 1.58438 0.00001 0.00000 0.00236 0.00236 1.58674 A23 1.57353 0.00005 0.00000 -0.00024 -0.00023 1.57329 A24 2.01139 0.00003 0.00000 0.00045 0.00045 2.01183 A25 2.08759 0.00014 0.00000 0.00022 0.00022 2.08781 A26 2.11597 -0.00017 0.00000 -0.00045 -0.00045 2.11552 A27 2.06628 0.00002 0.00000 -0.00005 -0.00005 2.06624 A28 2.11511 0.00009 0.00000 -0.00052 -0.00053 2.11459 A29 2.08823 -0.00005 0.00000 0.00026 0.00026 2.08849 A30 2.06615 -0.00003 0.00000 0.00029 0.00029 2.06644 D1 -0.90707 -0.00010 0.00000 0.00632 0.00632 -0.90075 D2 -3.06331 -0.00003 0.00000 0.00768 0.00768 -3.05562 D3 1.21132 0.00001 0.00000 0.00838 0.00838 1.21970 D4 1.22973 -0.00001 0.00000 0.00704 0.00704 1.23677 D5 -0.92651 0.00007 0.00000 0.00840 0.00840 -0.91811 D6 -2.93507 0.00011 0.00000 0.00910 0.00910 -2.92597 D7 -3.04039 -0.00006 0.00000 0.00623 0.00623 -3.03416 D8 1.08656 0.00002 0.00000 0.00759 0.00759 1.09415 D9 -0.92200 0.00006 0.00000 0.00829 0.00829 -0.91371 D10 0.00343 0.00005 0.00000 -0.00772 -0.00772 -0.00430 D11 1.80386 0.00001 0.00000 -0.00645 -0.00646 1.79740 D12 -1.78265 0.00004 0.00000 -0.00650 -0.00650 -1.78915 D13 -1.79689 0.00001 0.00000 -0.00688 -0.00688 -1.80377 D14 0.00354 -0.00003 0.00000 -0.00561 -0.00561 -0.00207 D15 2.70022 0.00000 0.00000 -0.00566 -0.00566 2.69456 D16 1.78860 0.00001 0.00000 -0.00582 -0.00582 1.78278 D17 -2.69416 -0.00003 0.00000 -0.00455 -0.00456 -2.69871 D18 0.00252 0.00000 0.00000 -0.00460 -0.00460 -0.00208 D19 -1.91887 0.00002 0.00000 -0.00170 -0.00170 -1.92057 D20 1.04511 -0.00002 0.00000 -0.00350 -0.00351 1.04160 D21 -0.00983 -0.00001 0.00000 -0.00221 -0.00221 -0.01204 D22 2.95415 -0.00005 0.00000 -0.00401 -0.00401 2.95013 D23 2.71870 -0.00001 0.00000 -0.00323 -0.00323 2.71547 D24 -0.60050 -0.00005 0.00000 -0.00504 -0.00504 -0.60554 D25 0.90063 0.00000 0.00000 0.00808 0.00808 0.90871 D26 -1.23833 0.00003 0.00000 0.00859 0.00859 -1.22975 D27 3.03338 0.00001 0.00000 0.00812 0.00812 3.04150 D28 3.05493 0.00000 0.00000 0.00852 0.00852 3.06346 D29 0.91598 0.00003 0.00000 0.00903 0.00903 0.92501 D30 -1.09550 0.00001 0.00000 0.00856 0.00856 -1.08693 D31 -1.22068 0.00001 0.00000 0.00861 0.00861 -1.21207 D32 2.92354 0.00005 0.00000 0.00912 0.00912 2.93266 D33 0.91207 0.00002 0.00000 0.00865 0.00865 0.92072 D34 -1.03939 -0.00008 0.00000 -0.00512 -0.00512 -1.04451 D35 1.92228 -0.00004 0.00000 -0.00492 -0.00492 1.91737 D36 -2.94747 -0.00007 0.00000 -0.00519 -0.00518 -2.95266 D37 0.01420 -0.00003 0.00000 -0.00498 -0.00498 0.00922 D38 0.60789 -0.00008 0.00000 -0.00491 -0.00491 0.60298 D39 -2.71362 -0.00004 0.00000 -0.00470 -0.00471 -2.71833 D40 -0.00255 0.00004 0.00000 0.00336 0.00336 0.00080 D41 -2.96644 0.00001 0.00000 0.00316 0.00316 -2.96328 D42 2.96353 0.00001 0.00000 0.00160 0.00160 2.96514 D43 -0.00035 -0.00002 0.00000 0.00140 0.00140 0.00105 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.013133 0.001800 NO RMS Displacement 0.004227 0.001200 NO Predicted change in Energy=-2.517026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.901296 1.650924 -2.915490 2 6 0 6.004402 1.653465 -2.651392 3 6 0 5.027126 4.307814 -2.644803 4 6 0 3.424126 2.949041 -2.916395 5 1 0 4.005480 1.102981 -3.863181 6 1 0 3.785080 1.022752 -2.019749 7 1 0 3.150844 3.433690 -3.864904 8 1 0 2.926562 3.353006 -2.022135 9 6 0 6.354991 2.547706 -3.644841 10 1 0 6.883832 2.186077 -4.541299 11 6 0 5.871980 3.859053 -3.642164 12 1 0 6.037713 4.480365 -4.536868 13 1 0 4.517770 5.275795 -2.750183 14 1 0 6.243053 0.586620 -2.763153 15 1 0 5.851252 1.985006 -1.613002 16 1 0 5.126501 3.950330 -1.608423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119625 0.000000 3 C 2.898245 2.828547 0.000000 4 C 1.383040 2.899408 2.118875 0.000000 5 H 1.099643 2.401490 3.577591 2.154603 0.000000 6 H 1.100209 2.392104 3.567212 2.155192 1.858294 7 H 2.154720 3.575556 2.402742 1.099653 2.482461 8 H 2.155289 3.571764 2.389925 1.100208 3.100988 9 C 2.712340 1.381853 2.421008 3.046583 2.766786 10 H 3.438774 2.151469 3.397914 3.897691 3.149262 11 C 3.047537 2.421525 1.381989 2.710507 3.335957 12 H 3.898574 3.398160 2.151969 3.435364 3.998819 13 H 3.680632 3.916772 1.098879 2.576328 4.348975 14 H 2.576776 1.098910 3.916602 3.681150 2.546257 15 H 2.368631 1.100740 2.671934 2.918756 3.041077 16 H 2.914931 2.670970 1.100797 2.368850 3.801055 6 7 8 9 10 6 H 0.000000 7 H 3.101528 0.000000 8 H 2.483373 1.858120 0.000000 9 C 3.401595 3.331659 3.877602 0.000000 10 H 4.160986 3.993651 4.834035 1.101856 0.000000 11 C 3.877111 2.763174 3.399421 1.397476 2.152008 12 H 4.833770 3.143418 4.156210 2.152104 2.445342 13 H 4.377070 2.550380 2.599829 3.408557 4.284005 14 H 2.604706 4.345276 4.381907 2.153082 2.476018 15 H 2.315263 3.802887 3.254631 2.167661 3.111523 16 H 3.246431 3.043328 2.316827 2.761075 3.847410 11 12 13 14 15 11 C 0.000000 12 H 1.101813 0.000000 13 H 2.153293 2.476929 0.000000 14 H 3.408691 4.283630 4.996512 0.000000 15 H 2.762242 3.848451 3.728357 1.852522 0.000000 16 H 2.167988 3.112400 1.852303 3.727551 2.094703 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 -1.455792 0.693149 0.250635 2 6 0 0.385979 1.414363 -0.511296 3 6 0 0.381438 -1.414180 -0.513288 4 6 0 -1.456258 -0.689888 0.253466 5 1 0 -1.301100 1.244642 1.189326 6 1 0 -1.999799 1.241820 -0.532611 7 1 0 -1.300004 -1.237814 1.193997 8 1 0 -2.002208 -1.241543 -0.526325 9 6 0 1.256304 0.696679 0.286816 10 1 0 1.845301 1.219355 1.057516 11 6 0 1.254027 -0.700795 0.286439 12 1 0 1.840421 -1.225983 1.057356 13 1 0 0.268563 -2.498205 -0.372990 14 1 0 0.275860 2.498299 -0.367904 15 1 0 0.091558 1.049080 -1.507044 16 1 0 0.087221 -1.045618 -1.507950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762225 3.8581430 2.4540185 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 142.1976550578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000307 0.000003 0.005252 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655199253 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004052 0.000119256 -0.000064682 2 6 -0.000044084 0.000035649 0.000067081 3 6 0.000021216 -0.000011620 -0.000078609 4 6 0.000058502 -0.000071228 0.000034727 5 1 0.000007446 -0.000016999 0.000009058 6 1 0.000013831 0.000019837 -0.000012224 7 1 -0.000006802 -0.000007956 0.000005991 8 1 0.000003009 -0.000023056 0.000019817 9 6 -0.000010691 -0.000035849 -0.000126979 10 1 -0.000005220 0.000006114 -0.000021000 11 6 -0.000079644 -0.000057397 0.000176130 12 1 0.000034427 0.000027934 0.000030882 13 1 -0.000010784 -0.000006886 -0.000041968 14 1 0.000007347 0.000023494 0.000001603 15 1 -0.000017346 -0.000002569 0.000020717 16 1 0.000032846 0.000001275 -0.000020545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176130 RMS 0.000048137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132070 RMS 0.000026772 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 25 26 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10498 0.00095 0.00789 0.01029 0.01565 Eigenvalues --- 0.01773 0.01961 0.02320 0.02925 0.03286 Eigenvalues --- 0.03378 0.03607 0.03953 0.04413 0.04851 Eigenvalues --- 0.05173 0.05258 0.05570 0.06229 0.06536 Eigenvalues --- 0.07144 0.07704 0.08034 0.11276 0.11647 Eigenvalues --- 0.12053 0.13334 0.15478 0.38616 0.38688 Eigenvalues --- 0.38740 0.38760 0.39381 0.40137 0.40571 Eigenvalues --- 0.41421 0.41784 0.42201 0.46097 0.59110 Eigenvalues --- 0.59960 0.77934 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D13 1 -0.63000 -0.54620 -0.21266 0.14843 -0.13798 D17 D23 D39 R2 A2 1 0.12846 -0.12004 0.11871 0.11816 0.11174 RFO step: Lambda0=1.186964511D-08 Lambda=-1.17418243D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165040 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00551 -0.00005 0.00000 -0.00056 -0.00056 4.00495 R2 2.61357 -0.00012 0.00000 -0.00033 -0.00033 2.61324 R3 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R4 2.07909 -0.00002 0.00000 0.00003 0.00003 2.07912 R5 2.61132 0.00001 0.00000 -0.00005 -0.00005 2.61128 R6 2.07664 -0.00002 0.00000 -0.00004 -0.00004 2.07660 R7 2.08010 0.00002 0.00000 0.00006 0.00006 2.08016 R8 4.00409 -0.00003 0.00000 0.00090 0.00090 4.00500 R9 2.61158 -0.00013 0.00000 -0.00035 -0.00035 2.61123 R10 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R11 2.08020 -0.00002 0.00000 -0.00007 -0.00007 2.08014 R12 2.07804 -0.00001 0.00000 -0.00004 -0.00004 2.07800 R13 2.07909 0.00001 0.00000 0.00002 0.00002 2.07912 R14 2.08221 0.00001 0.00000 -0.00003 -0.00003 2.08218 R15 2.64085 -0.00003 0.00000 0.00001 0.00001 2.64085 R16 2.08213 0.00000 0.00000 0.00007 0.00007 2.08220 A1 1.91908 0.00001 0.00000 -0.00023 -0.00023 1.91885 A2 1.58477 -0.00001 0.00000 0.00085 0.00085 1.58562 A3 1.57485 -0.00002 0.00000 -0.00099 -0.00099 1.57386 A4 2.09419 0.00002 0.00000 0.00050 0.00050 2.09469 A5 2.09438 -0.00002 0.00000 -0.00018 -0.00018 2.09420 A6 2.01214 0.00000 0.00000 -0.00019 -0.00019 2.01196 A7 1.73446 -0.00001 0.00000 -0.00068 -0.00068 1.73378 A8 1.77383 0.00000 0.00000 0.00002 0.00002 1.77385 A9 1.55065 0.00000 0.00000 0.00043 0.00043 1.55107 A10 2.09444 -0.00001 0.00000 -0.00005 -0.00005 2.09439 A11 2.11599 0.00002 0.00000 0.00015 0.00015 2.11615 A12 2.00266 0.00000 0.00000 0.00001 0.00001 2.00267 A13 1.73327 0.00000 0.00000 0.00039 0.00039 1.73366 A14 1.77411 0.00000 0.00000 -0.00013 -0.00013 1.77399 A15 1.55152 0.00001 0.00000 -0.00050 -0.00050 1.55102 A16 2.09462 0.00000 0.00000 -0.00022 -0.00022 2.09440 A17 2.11626 -0.00002 0.00000 -0.00022 -0.00022 2.11604 A18 2.00226 0.00002 0.00000 0.00053 0.00053 2.00279 A19 1.91856 -0.00001 0.00000 0.00029 0.00029 1.91885 A20 2.09436 0.00000 0.00000 0.00018 0.00018 2.09454 A21 2.09454 -0.00001 0.00000 -0.00033 -0.00033 2.09421 A22 1.58674 0.00001 0.00000 -0.00077 -0.00077 1.58597 A23 1.57329 0.00001 0.00000 0.00042 0.00042 1.57371 A24 2.01183 0.00001 0.00000 0.00018 0.00018 2.01202 A25 2.08781 0.00005 0.00000 0.00049 0.00049 2.08830 A26 2.11552 -0.00007 0.00000 -0.00055 -0.00055 2.11497 A27 2.06624 0.00002 0.00000 0.00014 0.00015 2.06638 A28 2.11459 0.00005 0.00000 0.00064 0.00064 2.11523 A29 2.08849 -0.00004 0.00000 -0.00039 -0.00039 2.08810 A30 2.06644 -0.00001 0.00000 -0.00015 -0.00015 2.06629 D1 -0.90075 -0.00003 0.00000 -0.00351 -0.00351 -0.90426 D2 -3.05562 -0.00002 0.00000 -0.00322 -0.00322 -3.05885 D3 1.21970 -0.00001 0.00000 -0.00333 -0.00333 1.21637 D4 1.23677 -0.00001 0.00000 -0.00264 -0.00264 1.23413 D5 -0.91811 0.00001 0.00000 -0.00236 -0.00236 -0.92046 D6 -2.92597 0.00001 0.00000 -0.00246 -0.00246 -2.92843 D7 -3.03416 -0.00001 0.00000 -0.00284 -0.00284 -3.03699 D8 1.09415 0.00001 0.00000 -0.00255 -0.00255 1.09160 D9 -0.91371 0.00001 0.00000 -0.00266 -0.00266 -0.91637 D10 -0.00430 0.00002 0.00000 0.00360 0.00360 -0.00070 D11 1.79740 0.00001 0.00000 0.00291 0.00291 1.80031 D12 -1.78915 0.00001 0.00000 0.00304 0.00304 -1.78611 D13 -1.80377 0.00000 0.00000 0.00242 0.00242 -1.80135 D14 -0.00207 0.00000 0.00000 0.00173 0.00173 -0.00034 D15 2.69456 0.00000 0.00000 0.00186 0.00187 2.69643 D16 1.78278 0.00000 0.00000 0.00211 0.00211 1.78488 D17 -2.69871 0.00000 0.00000 0.00142 0.00142 -2.69729 D18 -0.00208 -0.00001 0.00000 0.00155 0.00155 -0.00053 D19 -1.92057 0.00001 0.00000 0.00121 0.00121 -1.91936 D20 1.04160 0.00002 0.00000 0.00178 0.00178 1.04338 D21 -0.01204 0.00000 0.00000 0.00076 0.00076 -0.01128 D22 2.95013 0.00001 0.00000 0.00133 0.00133 2.95146 D23 2.71547 0.00001 0.00000 0.00109 0.00109 2.71656 D24 -0.60554 0.00002 0.00000 0.00166 0.00166 -0.60388 D25 0.90871 -0.00001 0.00000 -0.00346 -0.00346 0.90524 D26 -1.22975 -0.00001 0.00000 -0.00339 -0.00339 -1.23314 D27 3.04150 -0.00002 0.00000 -0.00357 -0.00357 3.03793 D28 3.06346 -0.00001 0.00000 -0.00361 -0.00361 3.05985 D29 0.92501 -0.00001 0.00000 -0.00353 -0.00353 0.92147 D30 -1.08693 -0.00002 0.00000 -0.00372 -0.00372 -1.09065 D31 -1.21207 0.00001 0.00000 -0.00318 -0.00318 -1.21525 D32 2.93266 0.00001 0.00000 -0.00311 -0.00311 2.92955 D33 0.92072 0.00000 0.00000 -0.00329 -0.00329 0.91743 D34 -1.04451 0.00001 0.00000 0.00166 0.00166 -1.04286 D35 1.91737 0.00002 0.00000 0.00231 0.00231 1.91967 D36 -2.95266 0.00001 0.00000 0.00163 0.00164 -2.95102 D37 0.00922 0.00002 0.00000 0.00229 0.00229 0.01151 D38 0.60298 0.00001 0.00000 0.00126 0.00126 0.60424 D39 -2.71833 0.00002 0.00000 0.00191 0.00191 -2.71641 D40 0.00080 -0.00002 0.00000 -0.00135 -0.00135 -0.00055 D41 -2.96328 -0.00003 0.00000 -0.00197 -0.00197 -2.96526 D42 2.96514 0.00000 0.00000 -0.00076 -0.00076 2.96438 D43 0.00105 -0.00001 0.00000 -0.00137 -0.00137 -0.00033 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005329 0.001800 NO RMS Displacement 0.001650 0.001200 NO Predicted change in Energy=-5.811584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.901481 1.650821 -2.916949 2 6 0 6.004006 1.653800 -2.650603 3 6 0 5.027199 4.308323 -2.645634 4 6 0 3.423999 2.948638 -2.915200 5 1 0 4.005984 1.104398 -3.865474 6 1 0 3.785643 1.021029 -2.022279 7 1 0 3.148964 3.434722 -3.862442 8 1 0 2.927956 3.350906 -2.019315 9 6 0 6.354697 2.547086 -3.644840 10 1 0 6.883229 2.185042 -4.541296 11 6 0 5.872295 3.858661 -3.642126 12 1 0 6.039400 4.480184 -4.536475 13 1 0 4.517610 5.276019 -2.752567 14 1 0 6.242915 0.586921 -2.761257 15 1 0 5.850158 1.986265 -1.612579 16 1 0 5.126471 3.951811 -1.608948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119331 0.000000 3 C 2.898822 2.828546 0.000000 4 C 1.382867 2.898802 2.119353 0.000000 5 H 1.099636 2.402050 3.577153 2.154751 0.000000 6 H 1.100223 2.390884 3.568800 2.154941 1.858190 7 H 2.154656 3.576521 2.402408 1.099631 2.482922 8 H 2.154945 3.569423 2.390762 1.100221 3.101169 9 C 2.711344 1.381829 2.421285 3.046737 2.765227 10 H 3.437254 2.151737 3.398044 3.897889 3.146913 11 C 3.047055 2.421131 1.381803 2.711220 3.334511 12 H 3.898571 3.397972 2.151596 3.437221 3.997618 13 H 3.680856 3.916662 1.098886 2.576652 4.347729 14 H 2.576516 1.098887 3.916653 3.680719 2.547732 15 H 2.368807 1.100771 2.671408 2.917058 3.042072 16 H 2.916509 2.671323 1.100761 2.368768 3.801994 6 7 8 9 10 6 H 0.000000 7 H 3.101205 0.000000 8 H 2.482733 1.858221 0.000000 9 C 3.400234 3.333462 3.876985 0.000000 10 H 4.158775 3.995908 4.833612 1.101842 0.000000 11 C 3.876877 2.764922 3.400067 1.397479 2.152091 12 H 4.833875 3.146733 4.158418 2.152044 2.445352 13 H 4.378816 2.548605 2.602060 3.408536 4.283672 14 H 2.602446 4.346851 4.379389 2.153013 2.476395 15 H 2.315546 3.802152 3.250684 2.167756 3.111934 16 H 3.249329 3.042392 2.315806 2.761638 3.847900 11 12 13 14 15 11 C 0.000000 12 H 1.101850 0.000000 13 H 2.152995 2.476191 0.000000 14 H 3.408456 4.283727 4.996438 0.000000 15 H 2.761416 3.847676 3.727967 1.852534 0.000000 16 H 2.167658 3.111757 1.852594 3.727834 2.094542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456500 0.690677 0.251782 2 6 0 0.383062 1.414465 -0.512221 3 6 0 0.384495 -1.414080 -0.512355 4 6 0 -1.455547 -0.692190 0.252353 5 1 0 -1.301840 1.241271 1.190998 6 1 0 -2.001371 1.239907 -0.530492 7 1 0 -1.299799 -1.241650 1.192047 8 1 0 -2.000066 -1.242825 -0.529176 9 6 0 1.254602 0.699395 0.286868 10 1 0 1.842196 1.223523 1.057633 11 6 0 1.255452 -0.698084 0.286496 12 1 0 1.843965 -1.221828 1.056832 13 1 0 0.273648 -2.498096 -0.370321 14 1 0 0.270930 2.498342 -0.370126 15 1 0 0.089125 1.047400 -1.507490 16 1 0 0.089828 -1.047142 -1.507444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763894 3.8583475 2.4541410 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 142.1998336639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 0.000022 -0.000919 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654671759 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017309 -0.000021577 0.000006382 2 6 0.000028559 -0.000022582 -0.000000728 3 6 0.000012254 0.000004931 0.000027574 4 6 -0.000041696 -0.000010197 0.000000886 5 1 0.000002129 0.000008120 -0.000002287 6 1 -0.000001376 -0.000002670 -0.000002127 7 1 0.000005090 0.000008896 0.000000753 8 1 0.000004822 0.000006898 -0.000000866 9 6 0.000022889 -0.000004729 0.000030433 10 1 -0.000004716 -0.000000526 0.000002663 11 6 0.000014662 0.000038854 -0.000067656 12 1 -0.000005848 -0.000005604 -0.000009627 13 1 0.000002003 -0.000002227 0.000007260 14 1 -0.000001927 -0.000000357 0.000002849 15 1 -0.000003538 -0.000003660 -0.000004487 16 1 -0.000015999 0.000006431 0.000008977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067656 RMS 0.000016855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045441 RMS 0.000009576 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 25 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10501 0.00000 0.00831 0.01099 0.01582 Eigenvalues --- 0.01777 0.01976 0.02328 0.02947 0.03280 Eigenvalues --- 0.03394 0.03611 0.03960 0.04427 0.04861 Eigenvalues --- 0.05172 0.05273 0.05576 0.06233 0.06537 Eigenvalues --- 0.07145 0.07704 0.08043 0.11281 0.11666 Eigenvalues --- 0.12058 0.13377 0.15467 0.38617 0.38691 Eigenvalues --- 0.38743 0.38762 0.39398 0.40139 0.40574 Eigenvalues --- 0.41422 0.41784 0.42201 0.46139 0.59111 Eigenvalues --- 0.59967 0.77974 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D13 1 -0.62681 -0.54959 -0.21494 0.14589 -0.13884 D17 D23 R2 D39 D24 1 0.12614 -0.12209 0.11867 0.11662 -0.11268 RFO step: Lambda0=1.012243946D-08 Lambda=-1.12927624D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11232998 RMS(Int)= 0.01586080 Iteration 2 RMS(Cart)= 0.01763776 RMS(Int)= 0.00258492 Iteration 3 RMS(Cart)= 0.00022041 RMS(Int)= 0.00257830 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00257830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00495 0.00003 0.00000 -0.02753 -0.02847 3.97648 R2 2.61324 0.00002 0.00000 0.02633 0.02469 2.63793 R3 2.07801 0.00000 0.00000 0.00239 0.00239 2.08040 R4 2.07912 0.00000 0.00000 -0.00188 -0.00188 2.07724 R5 2.61128 0.00001 0.00000 0.01791 0.01864 2.62991 R6 2.07660 0.00000 0.00000 -0.00024 -0.00024 2.07636 R7 2.08016 0.00000 0.00000 0.00006 0.00006 2.08022 R8 4.00500 0.00002 0.00000 -0.02168 -0.02189 3.98311 R9 2.61123 0.00005 0.00000 0.02587 0.02684 2.63807 R10 2.07659 0.00000 0.00000 0.00107 0.00107 2.07766 R11 2.08014 0.00000 0.00000 0.00139 0.00139 2.08153 R12 2.07800 0.00000 0.00000 0.00127 0.00127 2.07927 R13 2.07912 0.00000 0.00000 -0.00220 -0.00220 2.07691 R14 2.08218 0.00000 0.00000 -0.00109 -0.00109 2.08109 R15 2.64085 0.00003 0.00000 -0.00073 0.00096 2.64182 R16 2.08220 0.00000 0.00000 -0.00187 -0.00187 2.08033 A1 1.91885 0.00000 0.00000 -0.01530 -0.02744 1.89140 A2 1.58562 0.00000 0.00000 0.05493 0.05940 1.64502 A3 1.57386 0.00000 0.00000 -0.00612 -0.00024 1.57361 A4 2.09469 -0.00001 0.00000 -0.03010 -0.02917 2.06552 A5 2.09420 0.00000 0.00000 0.01844 0.01941 2.11361 A6 2.01196 0.00000 0.00000 -0.00181 -0.00285 2.00911 A7 1.73378 0.00000 0.00000 -0.02342 -0.02933 1.70444 A8 1.77385 0.00000 0.00000 0.01624 0.02034 1.79420 A9 1.55107 -0.00001 0.00000 0.02577 0.02611 1.57719 A10 2.09439 0.00000 0.00000 0.00843 0.00971 2.10410 A11 2.11615 0.00000 0.00000 -0.00380 -0.00376 2.11239 A12 2.00267 0.00000 0.00000 -0.01167 -0.01237 1.99030 A13 1.73366 0.00001 0.00000 0.03487 0.03006 1.76372 A14 1.77399 0.00000 0.00000 -0.00606 -0.00277 1.77122 A15 1.55102 0.00000 0.00000 0.00201 0.00151 1.55253 A16 2.09440 0.00000 0.00000 -0.00570 -0.00495 2.08945 A17 2.11604 0.00001 0.00000 0.02535 0.02496 2.14100 A18 2.00279 -0.00001 0.00000 -0.03231 -0.03254 1.97025 A19 1.91885 0.00000 0.00000 0.00639 -0.00568 1.91317 A20 2.09454 0.00000 0.00000 -0.00720 -0.00714 2.08740 A21 2.09421 0.00000 0.00000 -0.00002 0.00059 2.09480 A22 1.58597 -0.00001 0.00000 -0.05321 -0.04802 1.53795 A23 1.57371 0.00000 0.00000 0.05682 0.06091 1.63462 A24 2.01202 0.00000 0.00000 0.00328 0.00365 2.01566 A25 2.08830 -0.00001 0.00000 -0.00582 -0.00510 2.08320 A26 2.11497 0.00002 0.00000 -0.00200 -0.00445 2.11052 A27 2.06638 -0.00001 0.00000 0.00004 0.00025 2.06663 A28 2.11523 -0.00002 0.00000 -0.01875 -0.02007 2.09516 A29 2.08810 0.00002 0.00000 0.00984 0.01035 2.09845 A30 2.06629 0.00001 0.00000 0.00489 0.00506 2.07136 D1 -0.90426 0.00000 0.00000 -0.22335 -0.22227 -1.12652 D2 -3.05885 0.00000 0.00000 -0.22949 -0.22872 2.99561 D3 1.21637 0.00000 0.00000 -0.22437 -0.22407 0.99231 D4 1.23413 0.00000 0.00000 -0.23589 -0.23555 0.99858 D5 -0.92046 0.00000 0.00000 -0.24203 -0.24201 -1.16247 D6 -2.92843 0.00000 0.00000 -0.23691 -0.23735 3.11741 D7 -3.03699 0.00000 0.00000 -0.23724 -0.23697 3.00922 D8 1.09160 0.00000 0.00000 -0.24338 -0.24343 0.84817 D9 -0.91637 0.00000 0.00000 -0.23826 -0.23877 -1.15514 D10 -0.00070 0.00000 0.00000 0.26066 0.25924 0.25853 D11 1.80031 0.00000 0.00000 0.19420 0.19212 1.99242 D12 -1.78611 0.00000 0.00000 0.18497 0.18571 -1.60041 D13 -1.80135 0.00001 0.00000 0.21702 0.21784 -1.58350 D14 -0.00034 0.00000 0.00000 0.15056 0.15073 0.15039 D15 2.69643 0.00000 0.00000 0.14133 0.14432 2.84074 D16 1.78488 0.00001 0.00000 0.25189 0.24967 2.03455 D17 -2.69729 0.00000 0.00000 0.18544 0.18255 -2.51474 D18 -0.00053 0.00000 0.00000 0.17620 0.17614 0.17562 D19 -1.91936 0.00000 0.00000 0.04631 0.04417 -1.87519 D20 1.04338 -0.00001 0.00000 -0.00465 -0.00852 1.03485 D21 -0.01128 0.00000 0.00000 0.05354 0.05270 0.04142 D22 2.95146 -0.00001 0.00000 0.00258 0.00000 2.95146 D23 2.71656 0.00001 0.00000 0.03103 0.03212 2.74868 D24 -0.60388 0.00000 0.00000 -0.01993 -0.02058 -0.62446 D25 0.90524 0.00000 0.00000 -0.20123 -0.20153 0.70371 D26 -1.23314 0.00000 0.00000 -0.17154 -0.17255 -1.40569 D27 3.03793 0.00001 0.00000 -0.17530 -0.17500 2.86293 D28 3.05985 0.00000 0.00000 -0.19697 -0.19688 2.86297 D29 0.92147 0.00000 0.00000 -0.16728 -0.16790 0.75357 D30 -1.09065 0.00000 0.00000 -0.17104 -0.17035 -1.26100 D31 -1.21525 -0.00001 0.00000 -0.23006 -0.23004 -1.44530 D32 2.92955 -0.00001 0.00000 -0.20037 -0.20107 2.72849 D33 0.91743 0.00000 0.00000 -0.20413 -0.20351 0.71392 D34 -1.04286 0.00000 0.00000 -0.01855 -0.01514 -1.05800 D35 1.91967 0.00000 0.00000 -0.04430 -0.04269 1.87698 D36 -2.95102 0.00000 0.00000 -0.03239 -0.03008 -2.98110 D37 0.01151 0.00000 0.00000 -0.05813 -0.05762 -0.04612 D38 0.60424 0.00000 0.00000 0.01084 0.01190 0.61614 D39 -2.71641 0.00000 0.00000 -0.01491 -0.01565 -2.73206 D40 -0.00055 0.00001 0.00000 0.08478 0.08478 0.08423 D41 -2.96526 0.00001 0.00000 0.10968 0.11132 -2.85394 D42 2.96438 0.00000 0.00000 0.03386 0.03204 2.99642 D43 -0.00033 0.00000 0.00000 0.05876 0.05858 0.05825 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.453650 0.001800 NO RMS Displacement 0.124739 0.001200 NO Predicted change in Energy=-9.078161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.924592 1.659445 -3.011645 2 6 0 5.984682 1.670318 -2.582883 3 6 0 5.028576 4.314427 -2.696616 4 6 0 3.427355 2.948797 -2.814267 5 1 0 4.058091 1.303172 -4.044714 6 1 0 3.769642 0.870245 -2.262340 7 1 0 3.048621 3.522642 -3.673295 8 1 0 3.017853 3.236454 -1.835755 9 6 0 6.382461 2.526142 -3.605693 10 1 0 6.929179 2.117284 -4.469822 11 6 0 5.872082 3.824548 -3.695291 12 1 0 5.984881 4.372296 -4.643523 13 1 0 4.510052 5.272831 -2.842854 14 1 0 6.245464 0.603410 -2.614137 15 1 0 5.779269 2.052226 -1.571091 16 1 0 5.149206 4.050390 -1.634057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.104264 0.000000 3 C 2.892568 2.813962 0.000000 4 C 1.395933 2.868444 2.107770 0.000000 5 H 1.100902 2.446120 3.439022 2.149398 0.000000 6 H 1.099229 2.376819 3.692682 2.177651 1.856741 7 H 2.162547 3.638758 2.345431 1.100303 2.466380 8 H 2.166067 3.437013 2.438466 1.099056 3.114350 9 C 2.673046 1.391690 2.420204 3.088307 2.662911 10 H 3.370970 2.156940 3.403526 3.961698 3.014406 11 C 2.991280 2.427104 1.396007 2.742231 3.125699 12 H 3.777219 3.398076 2.169865 3.451589 3.672958 13 H 3.664397 3.901309 1.099450 2.564017 4.172162 14 H 2.580634 1.098762 3.906311 3.671870 2.705701 15 H 2.381029 1.100804 2.635886 2.807280 3.105213 16 H 3.018947 2.695001 1.101498 2.360333 3.814316 6 7 8 9 10 6 H 0.000000 7 H 3.089640 0.000000 8 H 2.519148 1.859947 0.000000 9 C 3.372449 3.480240 3.867533 0.000000 10 H 4.051019 4.203358 4.846578 1.101265 0.000000 11 C 3.898911 2.839641 3.456928 1.397989 2.152232 12 H 4.779297 3.207004 4.239924 2.154866 2.450908 13 H 4.501996 2.426638 2.718039 3.410592 4.296124 14 H 2.514886 4.456853 4.237484 2.167683 2.490551 15 H 2.431770 3.746708 3.016266 2.174405 3.119161 16 H 3.522962 2.974805 2.290380 2.780575 3.866105 11 12 13 14 15 11 C 0.000000 12 H 1.100862 0.000000 13 H 2.163169 2.495695 0.000000 14 H 3.418192 4.288451 4.986728 0.000000 15 H 2.768025 3.855495 3.687897 1.845088 0.000000 16 H 2.195960 3.139883 1.834140 3.747533 2.096092 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 -1.318197 0.844756 0.354854 2 6 0 0.508427 1.342813 -0.563468 3 6 0 0.225488 -1.455563 -0.477327 4 6 0 -1.551161 -0.517811 0.160510 5 1 0 -1.002615 1.183849 1.353558 6 1 0 -1.833848 1.601377 -0.253367 7 1 0 -1.556159 -1.197187 1.026010 8 1 0 -2.127100 -0.858360 -0.711409 9 6 0 1.338268 0.569421 0.242776 10 1 0 1.986502 1.064645 0.982594 11 6 0 1.169707 -0.815772 0.327628 12 1 0 1.644060 -1.355614 1.161568 13 1 0 -0.011315 -2.514920 -0.302752 14 1 0 0.525213 2.439200 -0.493238 15 1 0 0.136488 0.960858 -1.526558 16 1 0 0.003580 -1.130917 -1.506240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748982 3.8612447 2.4744250 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 142.1987966636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998353 -0.000015 -0.003213 0.057288 Ang= -6.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113321946355 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004838619 0.005803791 0.001550321 2 6 -0.006101475 0.003540715 -0.003114004 3 6 -0.001937619 -0.003854509 -0.005566543 4 6 0.009258715 -0.001003045 -0.002498620 5 1 -0.000727132 -0.001161467 0.000628756 6 1 0.000260862 0.001473431 0.001261732 7 1 -0.001001672 -0.000947887 0.000047291 8 1 -0.000717189 -0.000800629 -0.000198966 9 6 -0.006507158 0.002245321 -0.000978593 10 1 0.001283510 0.000074985 0.000561288 11 6 -0.004173356 -0.006104707 0.011271541 12 1 0.001523212 0.001454435 0.001871048 13 1 -0.000165830 -0.000050101 -0.001710684 14 1 0.000222561 0.000408448 -0.001675401 15 1 0.000535671 0.000305863 0.000196408 16 1 0.003408279 -0.001384644 -0.001645575 ------------------------------------------------------------------- Cartesian Forces: Max 0.011271541 RMS 0.003333400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010844594 RMS 0.002123278 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10574 0.00155 0.00902 0.01149 0.01620 Eigenvalues --- 0.01831 0.01999 0.02383 0.03097 0.03258 Eigenvalues --- 0.03374 0.03622 0.04198 0.04443 0.04787 Eigenvalues --- 0.05150 0.05275 0.05630 0.06253 0.06612 Eigenvalues --- 0.07169 0.07648 0.08137 0.11201 0.11768 Eigenvalues --- 0.12038 0.13347 0.15032 0.38618 0.38701 Eigenvalues --- 0.38756 0.38773 0.39725 0.40251 0.40571 Eigenvalues --- 0.41428 0.41792 0.42213 0.47190 0.58654 Eigenvalues --- 0.60243 0.78162 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D17 1 0.63438 0.54751 0.20331 -0.14013 -0.13949 A2 D13 R2 D23 D11 1 -0.12101 0.11907 -0.11819 0.11442 -0.11282 RFO step: Lambda0=5.051122299D-04 Lambda=-2.53549635D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05623431 RMS(Int)= 0.00184673 Iteration 2 RMS(Cart)= 0.00216416 RMS(Int)= 0.00050871 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00050871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97648 -0.00769 0.00000 0.02135 0.02098 3.99747 R2 2.63793 -0.00733 0.00000 -0.02507 -0.02531 2.61262 R3 2.08040 -0.00030 0.00000 -0.00219 -0.00219 2.07822 R4 2.07724 -0.00023 0.00000 0.00160 0.00160 2.07884 R5 2.62991 -0.00539 0.00000 -0.01945 -0.01930 2.61061 R6 2.07636 -0.00030 0.00000 -0.00018 -0.00018 2.07618 R7 2.08022 0.00019 0.00000 0.00004 0.00004 2.08026 R8 3.98311 -0.00564 0.00000 0.03760 0.03777 4.02088 R9 2.63807 -0.01084 0.00000 -0.02808 -0.02796 2.61011 R10 2.07766 0.00026 0.00000 -0.00035 -0.00035 2.07731 R11 2.08153 -0.00088 0.00000 -0.00183 -0.00183 2.07970 R12 2.07927 -0.00019 0.00000 -0.00142 -0.00142 2.07785 R13 2.07691 -0.00012 0.00000 0.00214 0.00214 2.07906 R14 2.08109 0.00017 0.00000 0.00090 0.00090 2.08199 R15 2.64182 -0.00717 0.00000 -0.00259 -0.00233 2.63948 R16 2.08033 -0.00073 0.00000 0.00258 0.00258 2.08290 A1 1.89140 -0.00014 0.00000 0.01747 0.01504 1.90645 A2 1.64502 0.00013 0.00000 -0.03481 -0.03400 1.61102 A3 1.57361 0.00008 0.00000 -0.01761 -0.01639 1.55723 A4 2.06552 0.00039 0.00000 0.02387 0.02418 2.08970 A5 2.11361 -0.00059 0.00000 -0.01070 -0.01058 2.10303 A6 2.00911 0.00018 0.00000 0.00145 0.00072 2.00982 A7 1.70444 0.00038 0.00000 0.01266 0.01133 1.71577 A8 1.79420 -0.00035 0.00000 -0.01533 -0.01433 1.77986 A9 1.57719 0.00048 0.00000 -0.01636 -0.01636 1.56082 A10 2.10410 -0.00022 0.00000 -0.00701 -0.00684 2.09726 A11 2.11239 -0.00061 0.00000 0.00064 0.00076 2.11314 A12 1.99030 0.00062 0.00000 0.01400 0.01374 2.00405 A13 1.76372 -0.00019 0.00000 -0.01625 -0.01714 1.74658 A14 1.77122 0.00045 0.00000 0.00167 0.00209 1.77331 A15 1.55253 0.00072 0.00000 -0.00912 -0.00943 1.54310 A16 2.08945 -0.00006 0.00000 -0.00174 -0.00160 2.08784 A17 2.14100 -0.00203 0.00000 -0.02154 -0.02182 2.11918 A18 1.97025 0.00169 0.00000 0.03421 0.03419 2.00443 A19 1.91317 -0.00033 0.00000 0.01374 0.01163 1.92481 A20 2.08740 -0.00004 0.00000 0.01419 0.01395 2.10136 A21 2.09480 -0.00057 0.00000 -0.00395 -0.00372 2.09108 A22 1.53795 0.00129 0.00000 0.01699 0.01763 1.55558 A23 1.63462 0.00018 0.00000 -0.04276 -0.04214 1.59248 A24 2.01566 0.00016 0.00000 -0.00537 -0.00531 2.01036 A25 2.08320 0.00090 0.00000 0.00582 0.00572 2.08892 A26 2.11052 -0.00189 0.00000 0.00199 0.00138 2.11191 A27 2.06663 0.00123 0.00000 0.00118 0.00093 2.06756 A28 2.09516 0.00254 0.00000 0.02830 0.02784 2.12300 A29 2.09845 -0.00204 0.00000 -0.01444 -0.01449 2.08396 A30 2.07136 -0.00037 0.00000 -0.00813 -0.00817 2.06319 D1 -1.12652 0.00034 0.00000 0.09537 0.09541 -1.03111 D2 2.99561 0.00055 0.00000 0.10310 0.10320 3.09881 D3 0.99231 -0.00017 0.00000 0.09452 0.09445 1.08676 D4 0.99858 0.00078 0.00000 0.11141 0.11119 1.10977 D5 -1.16247 0.00099 0.00000 0.11914 0.11897 -1.04350 D6 3.11741 0.00027 0.00000 0.11055 0.11023 -3.05555 D7 3.00922 0.00097 0.00000 0.11006 0.11019 3.11941 D8 0.84817 0.00118 0.00000 0.11779 0.11798 0.96615 D9 -1.15514 0.00046 0.00000 0.10921 0.10924 -1.04590 D10 0.25853 -0.00071 0.00000 -0.10669 -0.10706 0.15147 D11 1.99242 0.00066 0.00000 -0.07052 -0.07082 1.92160 D12 -1.60041 -0.00041 0.00000 -0.05971 -0.05962 -1.66003 D13 -1.58350 -0.00098 0.00000 -0.08677 -0.08672 -1.67022 D14 0.15039 0.00039 0.00000 -0.05059 -0.05049 0.09990 D15 2.84074 -0.00067 0.00000 -0.03979 -0.03929 2.80146 D16 2.03455 -0.00098 0.00000 -0.12183 -0.12238 1.91218 D17 -2.51474 0.00039 0.00000 -0.08566 -0.08614 -2.60088 D18 0.17562 -0.00067 0.00000 -0.07485 -0.07494 0.10068 D19 -1.87519 -0.00033 0.00000 -0.02813 -0.02875 -1.90395 D20 1.03485 0.00104 0.00000 0.01694 0.01599 1.05084 D21 0.04142 -0.00058 0.00000 -0.04069 -0.04097 0.00045 D22 2.95146 0.00079 0.00000 0.00438 0.00378 2.95524 D23 2.74868 -0.00101 0.00000 -0.01670 -0.01652 2.73215 D24 -0.62446 0.00036 0.00000 0.02836 0.02822 -0.59625 D25 0.70371 -0.00012 0.00000 0.06732 0.06734 0.77105 D26 -1.40569 -0.00053 0.00000 0.04294 0.04273 -1.36296 D27 2.86293 -0.00077 0.00000 0.04712 0.04714 2.91006 D28 2.86297 -0.00009 0.00000 0.05997 0.06004 2.92301 D29 0.75357 -0.00050 0.00000 0.03559 0.03543 0.78900 D30 -1.26100 -0.00074 0.00000 0.03977 0.03984 -1.22116 D31 -1.44530 0.00182 0.00000 0.09312 0.09313 -1.35217 D32 2.72849 0.00141 0.00000 0.06874 0.06852 2.79701 D33 0.71392 0.00118 0.00000 0.07292 0.07293 0.78685 D34 -1.05800 0.00052 0.00000 0.02862 0.02908 -1.02892 D35 1.87698 0.00121 0.00000 0.05970 0.05977 1.93675 D36 -2.98110 0.00012 0.00000 0.03835 0.03872 -2.94238 D37 -0.04612 0.00081 0.00000 0.06943 0.06941 0.02329 D38 0.61614 0.00073 0.00000 0.00106 0.00136 0.61750 D39 -2.73206 0.00142 0.00000 0.03213 0.03205 -2.70002 D40 0.08423 -0.00090 0.00000 -0.05562 -0.05568 0.02855 D41 -2.85394 -0.00137 0.00000 -0.08539 -0.08520 -2.93914 D42 2.99642 0.00042 0.00000 -0.01038 -0.01085 2.98557 D43 0.05825 -0.00005 0.00000 -0.04014 -0.04037 0.01788 Item Value Threshold Converged? Maximum Force 0.010845 0.000450 NO RMS Force 0.002123 0.000300 NO Maximum Displacement 0.214720 0.001800 NO RMS Displacement 0.056040 0.001200 NO Predicted change in Energy=-1.311284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.907603 1.652027 -2.972540 2 6 0 5.992716 1.660360 -2.616145 3 6 0 5.028452 4.323513 -2.680659 4 6 0 3.420819 2.940925 -2.857652 5 1 0 4.034799 1.203847 -3.968729 6 1 0 3.784809 0.933416 -2.148715 7 1 0 3.072555 3.485494 -3.747130 8 1 0 2.992051 3.280573 -1.903078 9 6 0 6.363713 2.531094 -3.622454 10 1 0 6.909463 2.149756 -4.500278 11 6 0 5.873199 3.838352 -3.659826 12 1 0 6.037605 4.430619 -4.574753 13 1 0 4.513255 5.282427 -2.833758 14 1 0 6.241031 0.592712 -2.690536 15 1 0 5.805280 2.021064 -1.593124 16 1 0 5.134654 4.018447 -1.628606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115369 0.000000 3 C 2.911758 2.833082 0.000000 4 C 1.382539 2.883197 2.127760 0.000000 5 H 1.099744 2.423082 3.518350 2.151489 0.000000 6 H 1.100076 2.371032 3.649982 2.159901 1.856900 7 H 2.158448 3.624580 2.380162 1.099552 2.486149 8 H 2.152706 3.483898 2.416462 1.100189 3.109184 9 C 2.688424 1.381475 2.425421 3.068144 2.702838 10 H 3.404833 2.151717 3.402122 3.936344 3.072618 11 C 3.019263 2.418099 1.381212 2.731854 3.227345 12 H 3.850269 3.393006 2.148826 3.466294 3.845849 13 H 3.683189 3.918613 1.099265 2.583915 4.260504 14 H 2.578092 1.098666 3.922923 3.673639 2.621969 15 H 2.374901 1.100824 2.662230 2.851461 3.073426 16 H 2.985256 2.696679 1.100528 2.368298 3.822019 6 7 8 9 10 6 H 0.000000 7 H 3.094404 0.000000 8 H 2.489568 1.857149 0.000000 9 C 3.372718 3.429015 3.858248 0.000000 10 H 4.095460 4.131985 4.834286 1.101743 0.000000 11 C 3.883746 2.824135 3.420278 1.396755 2.152106 12 H 4.815722 3.220209 4.211396 2.149748 2.442953 13 H 4.462490 2.477666 2.680979 3.408236 4.281674 14 H 2.538242 4.418577 4.289587 2.154262 2.479183 15 H 2.360924 3.775194 3.097853 2.165678 3.112447 16 H 3.407346 3.004069 2.282661 2.774570 3.858556 11 12 13 14 15 11 C 0.000000 12 H 1.102225 0.000000 13 H 2.148765 2.465823 0.000000 14 H 3.407199 4.280325 4.999915 0.000000 15 H 2.752891 3.840579 3.720886 1.853208 0.000000 16 H 2.168811 3.108857 1.853693 3.753322 2.107258 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 -1.418415 0.723431 0.306565 2 6 0 0.400536 1.393981 -0.539937 3 6 0 0.365385 -1.438308 -0.482913 4 6 0 -1.491267 -0.652894 0.197770 5 1 0 -1.186500 1.182157 1.278791 6 1 0 -1.966002 1.368735 -0.396214 7 1 0 -1.412106 -1.286734 1.092753 8 1 0 -2.022275 -1.107012 -0.652067 9 6 0 1.269416 0.684075 0.266011 10 1 0 1.874779 1.216060 1.017252 11 6 0 1.237899 -0.711818 0.303649 12 1 0 1.807504 -1.224705 1.095732 13 1 0 0.232310 -2.513441 -0.296462 14 1 0 0.313830 2.483953 -0.432657 15 1 0 0.079350 0.998644 -1.515827 16 1 0 0.097783 -1.108459 -1.498171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721317 3.8616192 2.4556053 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 142.2070367568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998931 0.001365 0.002905 -0.046123 Ang= 5.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112045487533 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369099 0.000179621 0.000001237 2 6 0.000539344 0.000029917 0.000275597 3 6 0.000536252 0.000125601 0.000154140 4 6 -0.000275999 -0.000331401 -0.000065039 5 1 -0.000610231 -0.000456266 -0.000010473 6 1 0.000385574 0.000546237 0.000565113 7 1 0.000684005 -0.000166038 -0.000306644 8 1 -0.000491588 -0.000126519 -0.000218923 9 6 -0.000173815 -0.000672860 -0.000089639 10 1 0.000065105 0.000031098 -0.000021289 11 6 0.000070956 0.001676236 -0.000529280 12 1 0.000059232 -0.000006742 -0.000087422 13 1 -0.000128770 -0.000122622 0.000516962 14 1 -0.000017601 -0.000042437 -0.000154267 15 1 -0.000190205 -0.000316725 0.000133367 16 1 -0.000083160 -0.000347099 -0.000163438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676236 RMS 0.000396118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940251 RMS 0.000234729 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10616 0.00102 0.00991 0.01173 0.01598 Eigenvalues --- 0.01832 0.01994 0.02425 0.03083 0.03264 Eigenvalues --- 0.03371 0.03620 0.04195 0.04433 0.04802 Eigenvalues --- 0.05150 0.05259 0.05639 0.06242 0.06579 Eigenvalues --- 0.07163 0.07656 0.08114 0.11266 0.11791 Eigenvalues --- 0.12082 0.13415 0.15258 0.38619 0.38702 Eigenvalues --- 0.38757 0.38773 0.39731 0.40256 0.40579 Eigenvalues --- 0.41435 0.41793 0.42214 0.47188 0.58884 Eigenvalues --- 0.60325 0.78431 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D38 1 -0.63284 -0.54857 -0.20389 0.14154 0.13995 D13 R2 A2 D23 D24 1 -0.12039 0.11923 0.11616 -0.11433 -0.11317 RFO step: Lambda0=1.892293766D-06 Lambda=-8.25452265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07008941 RMS(Int)= 0.00266296 Iteration 2 RMS(Cart)= 0.00325992 RMS(Int)= 0.00078157 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00078157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99747 0.00031 0.00000 -0.00721 -0.00727 3.99020 R2 2.61262 -0.00045 0.00000 0.00103 0.00048 2.61311 R3 2.07822 0.00012 0.00000 0.00088 0.00088 2.07909 R4 2.07884 0.00002 0.00000 0.00072 0.00072 2.07956 R5 2.61061 0.00045 0.00000 0.00347 0.00369 2.61430 R6 2.07618 0.00005 0.00000 0.00078 0.00078 2.07695 R7 2.08026 0.00005 0.00000 0.00069 0.00069 2.08095 R8 4.02088 0.00047 0.00000 -0.00421 -0.00452 4.01636 R9 2.61011 0.00011 0.00000 0.00053 0.00087 2.61098 R10 2.07731 -0.00012 0.00000 -0.00155 -0.00155 2.07576 R11 2.07970 -0.00007 0.00000 0.00031 0.00031 2.08000 R12 2.07785 -0.00005 0.00000 0.00003 0.00003 2.07788 R13 2.07906 -0.00004 0.00000 -0.00081 -0.00081 2.07824 R14 2.08199 0.00004 0.00000 0.00000 0.00000 2.08199 R15 2.63948 0.00094 0.00000 0.00326 0.00381 2.64330 R16 2.08290 0.00008 0.00000 -0.00154 -0.00154 2.08136 A1 1.90645 -0.00010 0.00000 0.00998 0.00641 1.91286 A2 1.61102 0.00023 0.00000 -0.01154 -0.00991 1.60111 A3 1.55723 -0.00006 0.00000 0.01930 0.02073 1.57796 A4 2.08970 0.00005 0.00000 -0.00120 -0.00105 2.08865 A5 2.10303 -0.00018 0.00000 -0.01110 -0.01090 2.09213 A6 2.00982 0.00011 0.00000 0.00513 0.00497 2.01479 A7 1.71577 0.00020 0.00000 0.02270 0.02137 1.73715 A8 1.77986 -0.00011 0.00000 -0.00917 -0.00830 1.77156 A9 1.56082 -0.00018 0.00000 -0.00504 -0.00506 1.55577 A10 2.09726 0.00002 0.00000 0.00131 0.00167 2.09893 A11 2.11314 0.00006 0.00000 0.00325 0.00311 2.11625 A12 2.00405 -0.00005 0.00000 -0.00849 -0.00860 1.99545 A13 1.74658 0.00034 0.00000 -0.00806 -0.00982 1.73677 A14 1.77331 -0.00011 0.00000 0.00160 0.00284 1.77614 A15 1.54310 -0.00041 0.00000 -0.00266 -0.00254 1.54056 A16 2.08784 -0.00003 0.00000 0.01328 0.01355 2.10140 A17 2.11918 0.00014 0.00000 -0.00065 -0.00067 2.11851 A18 2.00443 -0.00005 0.00000 -0.00948 -0.00958 1.99486 A19 1.92481 0.00014 0.00000 -0.00254 -0.00637 1.91843 A20 2.10136 0.00004 0.00000 -0.01257 -0.01234 2.08901 A21 2.09108 -0.00022 0.00000 0.00415 0.00438 2.09546 A22 1.55558 -0.00008 0.00000 0.02482 0.02633 1.58191 A23 1.59248 0.00004 0.00000 -0.01514 -0.01343 1.57905 A24 2.01036 0.00014 0.00000 0.00604 0.00596 2.01632 A25 2.08892 0.00002 0.00000 0.00067 0.00089 2.08982 A26 2.11191 0.00006 0.00000 0.00234 0.00180 2.11370 A27 2.06756 -0.00006 0.00000 -0.00061 -0.00047 2.06709 A28 2.12300 -0.00063 0.00000 -0.01908 -0.01952 2.10348 A29 2.08396 0.00038 0.00000 0.01107 0.01124 2.09520 A30 2.06319 0.00024 0.00000 0.00569 0.00576 2.06894 D1 -1.03111 0.00006 0.00000 0.11354 0.11392 -0.91719 D2 3.09881 0.00000 0.00000 0.10707 0.10729 -3.07708 D3 1.08676 0.00010 0.00000 0.11776 0.11792 1.20468 D4 1.10977 0.00019 0.00000 0.10986 0.11012 1.21989 D5 -1.04350 0.00013 0.00000 0.10340 0.10349 -0.94001 D6 -3.05555 0.00023 0.00000 0.11408 0.11412 -2.94142 D7 3.11941 0.00029 0.00000 0.11569 0.11574 -3.04803 D8 0.96615 0.00023 0.00000 0.10922 0.10911 1.07525 D9 -1.04590 0.00033 0.00000 0.11991 0.11974 -0.92616 D10 0.15147 -0.00008 0.00000 -0.14389 -0.14360 0.00788 D11 1.92160 -0.00006 0.00000 -0.12053 -0.12089 1.80071 D12 -1.66003 -0.00011 0.00000 -0.12517 -0.12456 -1.78459 D13 -1.67022 -0.00032 0.00000 -0.13554 -0.13494 -1.80516 D14 0.09990 -0.00031 0.00000 -0.11219 -0.11223 -0.01233 D15 2.80146 -0.00036 0.00000 -0.11683 -0.11590 2.68556 D16 1.91218 -0.00030 0.00000 -0.11827 -0.11859 1.79358 D17 -2.60088 -0.00029 0.00000 -0.09492 -0.09588 -2.69677 D18 0.10068 -0.00034 0.00000 -0.09956 -0.09956 0.00112 D19 -1.90395 -0.00007 0.00000 -0.00936 -0.00987 -1.91381 D20 1.05084 0.00004 0.00000 0.00555 0.00458 1.05542 D21 0.00045 -0.00006 0.00000 -0.00487 -0.00498 -0.00453 D22 2.95524 0.00005 0.00000 0.01004 0.00946 2.96470 D23 2.73215 0.00002 0.00000 -0.01799 -0.01774 2.71441 D24 -0.59625 0.00013 0.00000 -0.00308 -0.00330 -0.59954 D25 0.77105 0.00038 0.00000 0.13591 0.13582 0.90687 D26 -1.36296 0.00034 0.00000 0.13952 0.13937 -1.22359 D27 2.91006 0.00019 0.00000 0.13296 0.13306 3.04312 D28 2.92301 0.00044 0.00000 0.14787 0.14785 3.07085 D29 0.78900 0.00039 0.00000 0.15148 0.15139 0.94039 D30 -1.22116 0.00025 0.00000 0.14492 0.14508 -1.07608 D31 -1.35217 0.00029 0.00000 0.13771 0.13768 -1.21448 D32 2.79701 0.00025 0.00000 0.14132 0.14123 2.93823 D33 0.78685 0.00010 0.00000 0.13476 0.13492 0.92177 D34 -1.02892 0.00020 0.00000 -0.01317 -0.01203 -1.04094 D35 1.93675 0.00009 0.00000 -0.02804 -0.02745 1.90930 D36 -2.94238 0.00012 0.00000 -0.01494 -0.01414 -2.95652 D37 0.02329 0.00001 0.00000 -0.02981 -0.02957 -0.00627 D38 0.61750 -0.00004 0.00000 -0.02154 -0.02133 0.59617 D39 -2.70002 -0.00015 0.00000 -0.03641 -0.03675 -2.73676 D40 0.02855 -0.00016 0.00000 -0.03131 -0.03129 -0.00274 D41 -2.93914 -0.00007 0.00000 -0.01718 -0.01669 -2.95582 D42 2.98557 -0.00005 0.00000 -0.01646 -0.01690 2.96867 D43 0.01788 0.00005 0.00000 -0.00232 -0.00229 0.01559 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.229186 0.001800 NO RMS Displacement 0.070074 0.001200 NO Predicted change in Energy=-5.905657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.903691 1.647034 -2.919684 2 6 0 5.997531 1.662066 -2.647410 3 6 0 5.034807 4.307512 -2.647305 4 6 0 3.425708 2.944572 -2.912587 5 1 0 3.997950 1.106565 -3.873346 6 1 0 3.784264 1.014078 -2.027435 7 1 0 3.154515 3.430296 -3.861046 8 1 0 2.928135 3.343465 -2.016612 9 6 0 6.352270 2.549211 -3.647916 10 1 0 6.882312 2.181996 -4.541249 11 6 0 5.876645 3.864635 -3.649395 12 1 0 6.035768 4.480756 -4.548380 13 1 0 4.524933 5.276277 -2.737360 14 1 0 6.238666 0.594046 -2.743103 15 1 0 5.843655 2.001362 -1.611158 16 1 0 5.131155 3.940754 -1.613998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111522 0.000000 3 C 2.903749 2.815178 0.000000 4 C 1.382796 2.886072 2.125365 0.000000 5 H 1.100210 2.410357 3.581104 2.151462 0.000000 6 H 1.100456 2.388055 3.576982 2.153802 1.860538 7 H 2.151151 3.561220 2.403782 1.099567 2.472096 8 H 2.155256 3.556149 2.401088 1.099758 3.097691 9 C 2.709203 1.383430 2.414240 3.043318 2.770354 10 H 3.433343 2.154018 3.393836 3.896431 3.149951 11 C 3.056596 2.422787 1.381672 2.719649 3.344637 12 H 3.902356 3.400024 2.155464 3.442105 3.999191 13 H 3.686541 3.903736 1.098447 2.583766 4.353696 14 H 2.567503 1.099077 3.904905 3.669663 2.561431 15 H 2.366696 1.101190 2.654462 2.903417 3.053651 16 H 2.910780 2.647823 1.100689 2.363739 3.797556 6 7 8 9 10 6 H 0.000000 7 H 3.097874 0.000000 8 H 2.481757 1.860302 0.000000 9 C 3.402535 3.323758 3.875137 0.000000 10 H 4.157066 3.989662 4.833045 1.101743 0.000000 11 C 3.890307 2.764676 3.410470 1.398772 2.153612 12 H 4.841723 3.142850 4.166613 2.154501 2.449691 13 H 4.383939 2.558976 2.608640 3.406635 4.287870 14 H 2.590887 4.336599 4.364253 2.157373 2.483787 15 H 2.321445 3.786201 3.235103 2.169611 3.113981 16 H 3.248150 3.035934 2.317790 2.750334 3.837784 11 12 13 14 15 11 C 0.000000 12 H 1.101408 0.000000 13 H 2.156772 2.489030 0.000000 14 H 3.413089 4.290303 4.986000 0.000000 15 H 2.761754 3.848581 3.705729 1.848749 0.000000 16 H 2.168960 3.117776 1.847449 3.701610 2.066133 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 -1.494751 0.607817 0.255070 2 6 0 0.293027 1.424670 -0.516372 3 6 0 0.472874 -1.384755 -0.512960 4 6 0 -1.413465 -0.772583 0.251336 5 1 0 -1.377347 1.157740 1.200724 6 1 0 -2.076104 1.124710 -0.523298 7 1 0 -1.220549 -1.309360 1.191389 8 1 0 -1.927948 -1.352616 -0.528622 9 6 0 1.209366 0.770540 0.287565 10 1 0 1.764236 1.334440 1.054359 11 6 0 1.301911 -0.625164 0.289996 12 1 0 1.913536 -1.110665 1.066721 13 1 0 0.422718 -2.474750 -0.386552 14 1 0 0.114486 2.501712 -0.389593 15 1 0 0.023277 1.033935 -1.509941 16 1 0 0.149929 -1.028302 -1.502993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3929077 3.8470037 2.4583225 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 142.2223057723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999165 -0.000831 -0.000136 -0.040861 Ang= -4.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111732155542 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144414 -0.000340845 0.000111620 2 6 0.000025470 0.000155700 -0.000729919 3 6 -0.001075107 0.000989863 0.000575343 4 6 0.000012382 0.000704806 -0.000700018 5 1 0.000627604 -0.000186909 0.000511903 6 1 0.000153668 -0.000186046 -0.000212215 7 1 -0.000306265 0.000458308 0.000198352 8 1 0.000250206 0.000352036 0.000026755 9 6 0.000419820 0.000029107 0.000482524 10 1 -0.000176058 -0.000123710 0.000100290 11 6 -0.001102852 -0.002714713 0.000598698 12 1 0.000352282 0.000299535 0.000426921 13 1 -0.000080815 0.000162047 -0.000752521 14 1 0.000102876 0.000195253 -0.000671773 15 1 0.000112672 0.000126952 -0.000140297 16 1 0.000539700 0.000078617 0.000174335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002714713 RMS 0.000591036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466485 RMS 0.000406613 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 25 26 27 29 30 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10306 0.00173 0.01017 0.01130 0.01498 Eigenvalues --- 0.01868 0.02018 0.02248 0.03052 0.03274 Eigenvalues --- 0.03377 0.03625 0.04192 0.04436 0.04838 Eigenvalues --- 0.05140 0.05258 0.05689 0.06124 0.06560 Eigenvalues --- 0.07160 0.07694 0.08123 0.11276 0.11844 Eigenvalues --- 0.12108 0.13579 0.15526 0.38620 0.38709 Eigenvalues --- 0.38757 0.38779 0.39793 0.40279 0.40600 Eigenvalues --- 0.41469 0.41794 0.42214 0.47570 0.59135 Eigenvalues --- 0.60422 0.78617 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D17 1 0.62400 0.55318 0.20043 -0.15131 -0.13710 D39 D13 R2 D23 D24 1 -0.13632 0.12460 -0.12097 0.12024 0.11611 RFO step: Lambda0=1.088024641D-06 Lambda=-1.55714769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00865292 RMS(Int)= 0.00004881 Iteration 2 RMS(Cart)= 0.00005367 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99020 -0.00028 0.00000 0.01438 0.01437 4.00457 R2 2.61311 0.00127 0.00000 0.00027 0.00025 2.61335 R3 2.07909 -0.00030 0.00000 -0.00108 -0.00108 2.07802 R4 2.07956 -0.00008 0.00000 -0.00045 -0.00045 2.07911 R5 2.61430 -0.00147 0.00000 -0.00295 -0.00295 2.61135 R6 2.07695 -0.00011 0.00000 -0.00036 -0.00036 2.07659 R7 2.08095 -0.00011 0.00000 -0.00079 -0.00079 2.08015 R8 4.01636 -0.00071 0.00000 -0.01139 -0.01140 4.00496 R9 2.61098 0.00014 0.00000 0.00037 0.00038 2.61136 R10 2.07576 0.00024 0.00000 0.00083 0.00083 2.07659 R11 2.08000 0.00018 0.00000 0.00015 0.00015 2.08015 R12 2.07788 0.00011 0.00000 0.00013 0.00013 2.07801 R13 2.07824 0.00004 0.00000 0.00085 0.00085 2.07909 R14 2.08199 -0.00012 0.00000 0.00018 0.00018 2.08217 R15 2.64330 -0.00048 0.00000 -0.00244 -0.00242 2.64088 R16 2.08136 -0.00013 0.00000 0.00082 0.00082 2.08218 A1 1.91286 0.00044 0.00000 0.00593 0.00591 1.91877 A2 1.60111 -0.00074 0.00000 -0.01505 -0.01504 1.58607 A3 1.57796 -0.00007 0.00000 -0.00418 -0.00417 1.57379 A4 2.08865 0.00014 0.00000 0.00582 0.00582 2.09447 A5 2.09213 0.00024 0.00000 0.00215 0.00214 2.09428 A6 2.01479 -0.00026 0.00000 -0.00272 -0.00280 2.01199 A7 1.73715 -0.00038 0.00000 -0.00341 -0.00344 1.73371 A8 1.77156 0.00027 0.00000 0.00244 0.00242 1.77398 A9 1.55577 0.00015 0.00000 -0.00464 -0.00462 1.55115 A10 2.09893 -0.00014 0.00000 -0.00449 -0.00448 2.09445 A11 2.11625 -0.00012 0.00000 -0.00017 -0.00020 2.11605 A12 1.99545 0.00026 0.00000 0.00721 0.00721 2.00265 A13 1.73677 -0.00098 0.00000 -0.00299 -0.00296 1.73381 A14 1.77614 0.00023 0.00000 -0.00213 -0.00218 1.77397 A15 1.54056 0.00078 0.00000 0.01045 0.01044 1.55100 A16 2.10140 0.00021 0.00000 -0.00699 -0.00700 2.09439 A17 2.11851 -0.00043 0.00000 -0.00232 -0.00233 2.11617 A18 1.99486 0.00022 0.00000 0.00775 0.00775 2.00261 A19 1.91843 -0.00025 0.00000 0.00048 0.00045 1.91888 A20 2.08901 -0.00005 0.00000 0.00554 0.00553 2.09454 A21 2.09546 0.00045 0.00000 -0.00121 -0.00121 2.09425 A22 1.58191 0.00020 0.00000 0.00364 0.00363 1.58554 A23 1.57905 -0.00029 0.00000 -0.00503 -0.00503 1.57402 A24 2.01632 -0.00027 0.00000 -0.00431 -0.00431 2.01201 A25 2.08982 -0.00003 0.00000 -0.00159 -0.00160 2.08821 A26 2.11370 -0.00021 0.00000 0.00132 0.00132 2.11503 A27 2.06709 0.00023 0.00000 -0.00072 -0.00073 2.06636 A28 2.10348 0.00146 0.00000 0.01154 0.01154 2.11502 A29 2.09520 -0.00090 0.00000 -0.00694 -0.00697 2.08823 A30 2.06894 -0.00050 0.00000 -0.00255 -0.00259 2.06636 D1 -0.91719 0.00025 0.00000 0.01165 0.01166 -0.90553 D2 -3.07708 0.00045 0.00000 0.01687 0.01688 -3.06020 D3 1.20468 0.00013 0.00000 0.01031 0.01033 1.21501 D4 1.21989 0.00020 0.00000 0.01293 0.01290 1.23279 D5 -0.94001 0.00040 0.00000 0.01815 0.01813 -0.92188 D6 -2.94142 0.00008 0.00000 0.01159 0.01157 -2.92985 D7 -3.04803 -0.00008 0.00000 0.00972 0.00974 -3.03830 D8 1.07525 0.00012 0.00000 0.01493 0.01496 1.09021 D9 -0.92616 -0.00020 0.00000 0.00838 0.00841 -0.91776 D10 0.00788 -0.00048 0.00000 -0.00702 -0.00703 0.00085 D11 1.80071 -0.00042 0.00000 0.00064 0.00063 1.80134 D12 -1.78459 -0.00017 0.00000 -0.00039 -0.00040 -1.78499 D13 -1.80516 0.00007 0.00000 0.00496 0.00496 -1.80021 D14 -0.01233 0.00013 0.00000 0.01261 0.01262 0.00029 D15 2.68556 0.00039 0.00000 0.01158 0.01159 2.69714 D16 1.79358 -0.00016 0.00000 -0.00725 -0.00726 1.78633 D17 -2.69677 -0.00010 0.00000 0.00041 0.00041 -2.69636 D18 0.00112 0.00016 0.00000 -0.00063 -0.00063 0.00049 D19 -1.91381 -0.00006 0.00000 -0.00542 -0.00540 -1.91922 D20 1.05542 -0.00017 0.00000 -0.01224 -0.01222 1.04320 D21 -0.00453 -0.00004 0.00000 -0.00648 -0.00648 -0.01101 D22 2.96470 -0.00015 0.00000 -0.01330 -0.01329 2.95141 D23 2.71441 0.00002 0.00000 0.00226 0.00227 2.71668 D24 -0.59954 -0.00009 0.00000 -0.00456 -0.00454 -0.60409 D25 0.90687 -0.00051 0.00000 -0.00275 -0.00276 0.90411 D26 -1.22359 -0.00048 0.00000 -0.01049 -0.01050 -1.23409 D27 3.04312 -0.00021 0.00000 -0.00614 -0.00615 3.03697 D28 3.07085 -0.00056 0.00000 -0.01209 -0.01210 3.05876 D29 0.94039 -0.00053 0.00000 -0.01983 -0.01983 0.92055 D30 -1.07608 -0.00025 0.00000 -0.01549 -0.01548 -1.09156 D31 -1.21448 -0.00015 0.00000 -0.00205 -0.00205 -1.21653 D32 2.93823 -0.00012 0.00000 -0.00978 -0.00979 2.92845 D33 0.92177 0.00016 0.00000 -0.00544 -0.00544 0.91633 D34 -1.04094 -0.00032 0.00000 -0.00217 -0.00216 -1.04310 D35 1.90930 0.00004 0.00000 0.01004 0.01005 1.91936 D36 -2.95652 -0.00001 0.00000 0.00520 0.00518 -2.95135 D37 -0.00627 0.00034 0.00000 0.01741 0.01739 0.01112 D38 0.59617 -0.00009 0.00000 0.00792 0.00792 0.60410 D39 -2.73676 0.00027 0.00000 0.02013 0.02014 -2.71663 D40 -0.00274 0.00011 0.00000 0.00295 0.00298 0.00024 D41 -2.95582 -0.00019 0.00000 -0.00858 -0.00858 -2.96441 D42 2.96867 -0.00002 0.00000 -0.00387 -0.00384 2.96484 D43 0.01559 -0.00033 0.00000 -0.01540 -0.01540 0.00019 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.032114 0.001800 NO RMS Displacement 0.008650 0.001200 NO Predicted change in Energy=-7.778281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.901618 1.650852 -2.917089 2 6 0 6.003858 1.653948 -2.650112 3 6 0 5.027347 4.308471 -2.646317 4 6 0 3.424013 2.948686 -2.914426 5 1 0 4.006011 1.105273 -3.866118 6 1 0 3.785681 1.020296 -2.022977 7 1 0 3.148306 3.435186 -3.861263 8 1 0 2.928604 3.350560 -2.018028 9 6 0 6.354784 2.546814 -3.644699 10 1 0 6.883438 2.184261 -4.540871 11 6 0 5.872197 3.858335 -3.642903 12 1 0 6.038824 4.479170 -4.537805 13 1 0 4.517715 5.276107 -2.753558 14 1 0 6.242918 0.587037 -2.760097 15 1 0 5.849769 1.986978 -1.612305 16 1 0 5.126923 3.952653 -1.609416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119127 0.000000 3 C 2.898883 2.828442 0.000000 4 C 1.382927 2.898588 2.119335 0.000000 5 H 1.099640 2.402314 3.576524 2.154672 0.000000 6 H 1.100218 2.390633 3.569648 2.155035 1.858207 7 H 2.154714 3.576853 2.401982 1.099635 2.482776 8 H 2.155011 3.568643 2.391039 1.100209 3.101218 9 C 2.711122 1.381869 2.421217 3.047002 2.764743 10 H 3.436923 2.151712 3.398040 3.898371 3.146283 11 C 3.046796 2.421217 1.381874 2.711411 3.333441 12 H 3.897916 3.398013 2.151731 3.437292 3.995833 13 H 3.680868 3.916550 1.098883 2.576616 4.346894 14 H 2.576438 1.098884 3.916584 3.680684 2.548648 15 H 2.368699 1.100770 2.671121 2.916281 3.042453 16 H 2.917134 2.671350 1.100766 2.368735 3.802200 6 7 8 9 10 6 H 0.000000 7 H 3.101167 0.000000 8 H 2.482888 1.858210 0.000000 9 C 3.400078 3.334308 3.876954 0.000000 10 H 4.158210 3.997236 4.833809 1.101837 0.000000 11 C 3.877135 2.765198 3.400411 1.397491 2.152087 12 H 4.833718 3.146857 4.158907 2.152086 2.445403 13 H 4.379675 2.547799 2.602693 3.408518 4.283766 14 H 2.601745 4.347545 4.378630 2.153081 2.476398 15 H 2.315942 3.801713 3.249180 2.167736 3.111895 16 H 3.250951 3.041959 2.315618 2.761595 3.847856 11 12 13 14 15 11 C 0.000000 12 H 1.101840 0.000000 13 H 2.153052 2.476372 0.000000 14 H 3.408544 4.283760 4.996373 0.000000 15 H 2.761486 3.847767 3.727626 1.852519 0.000000 16 H 2.167810 3.111952 1.852491 3.727853 2.094372 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 -1.456090 0.691007 0.252382 2 6 0 0.383094 1.414255 -0.512480 3 6 0 0.384331 -1.414187 -0.512168 4 6 0 -1.455852 -0.691920 0.251796 5 1 0 -1.300733 1.240525 1.192118 6 1 0 -2.001213 1.241239 -0.529004 7 1 0 -1.300589 -1.242252 1.191065 8 1 0 -2.000406 -1.241649 -0.530330 9 6 0 1.254805 0.699250 0.286550 10 1 0 1.842603 1.223570 1.057023 11 6 0 1.255326 -0.698241 0.286810 12 1 0 1.843370 -1.221832 1.057594 13 1 0 0.273246 -2.498162 -0.370030 14 1 0 0.271246 2.498211 -0.370800 15 1 0 0.088832 1.046872 -1.507535 16 1 0 0.089963 -1.047499 -1.507444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764285 3.8583972 2.4542173 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 142.2000699375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 -0.000467 0.000268 0.029789 Ang= -3.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654660608 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001073 0.000003209 0.000002537 2 6 -0.000005885 0.000005943 0.000003113 3 6 -0.000001170 -0.000007119 -0.000008165 4 6 0.000011025 0.000003098 -0.000006370 5 1 0.000002704 -0.000003211 0.000002828 6 1 -0.000001496 0.000002097 0.000002025 7 1 -0.000003093 -0.000000792 -0.000000937 8 1 -0.000001081 0.000000857 0.000001690 9 6 -0.000007273 0.000015481 -0.000010652 10 1 0.000002457 0.000000480 -0.000000499 11 6 -0.000003281 -0.000016594 0.000015127 12 1 0.000003354 0.000001961 0.000003789 13 1 -0.000002497 -0.000000594 -0.000003093 14 1 -0.000000542 0.000001052 -0.000004892 15 1 0.000003751 -0.000007522 0.000004791 16 1 0.000004099 0.000001654 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016594 RMS 0.000005689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016154 RMS 0.000003065 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 25 26 27 29 30 31 32 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10376 0.00132 0.01040 0.01154 0.01439 Eigenvalues --- 0.01843 0.02029 0.02280 0.03053 0.03250 Eigenvalues --- 0.03396 0.03626 0.04190 0.04438 0.04891 Eigenvalues --- 0.05134 0.05266 0.05708 0.06098 0.06562 Eigenvalues --- 0.07155 0.07700 0.08129 0.11285 0.11852 Eigenvalues --- 0.12119 0.13657 0.15556 0.38621 0.38711 Eigenvalues --- 0.38759 0.38780 0.39819 0.40289 0.40609 Eigenvalues --- 0.41481 0.41795 0.42215 0.47752 0.59135 Eigenvalues --- 0.60593 0.78675 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D38 D17 1 -0.62149 -0.55870 -0.19882 0.14972 0.14038 D39 D13 R2 D24 D23 1 0.13198 -0.12299 0.12170 -0.11807 -0.11662 RFO step: Lambda0=4.386760191D-10 Lambda=-3.50986655D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046976 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00457 0.00000 0.00000 0.00031 0.00031 4.00488 R2 2.61335 0.00000 0.00000 -0.00001 -0.00001 2.61334 R3 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R4 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07911 R5 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61135 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R8 4.00496 -0.00001 0.00000 -0.00024 -0.00024 4.00472 R9 2.61136 -0.00001 0.00000 0.00000 0.00000 2.61136 R10 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R13 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R14 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R15 2.64088 -0.00002 0.00000 -0.00003 -0.00003 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A1 1.91877 0.00000 0.00000 0.00008 0.00008 1.91884 A2 1.58607 0.00000 0.00000 -0.00035 -0.00035 1.58573 A3 1.57379 0.00000 0.00000 0.00010 0.00010 1.57389 A4 2.09447 0.00000 0.00000 0.00009 0.00009 2.09456 A5 2.09428 0.00000 0.00000 -0.00004 -0.00004 2.09424 A6 2.01199 0.00000 0.00000 0.00002 0.00002 2.01200 A7 1.73371 0.00000 0.00000 0.00008 0.00008 1.73379 A8 1.77398 0.00000 0.00000 -0.00005 -0.00005 1.77393 A9 1.55115 0.00000 0.00000 -0.00009 -0.00009 1.55105 A10 2.09445 0.00000 0.00000 -0.00007 -0.00007 2.09437 A11 2.11605 0.00000 0.00000 0.00010 0.00010 2.11615 A12 2.00265 0.00000 0.00000 0.00000 0.00000 2.00266 A13 1.73381 0.00000 0.00000 -0.00004 -0.00004 1.73377 A14 1.77397 0.00000 0.00000 -0.00004 -0.00004 1.77392 A15 1.55100 0.00000 0.00000 0.00013 0.00013 1.55113 A16 2.09439 0.00000 0.00000 -0.00003 -0.00003 2.09436 A17 2.11617 0.00000 0.00000 -0.00001 -0.00001 2.11617 A18 2.00261 0.00000 0.00000 0.00002 0.00002 2.00263 A19 1.91888 0.00000 0.00000 -0.00005 -0.00005 1.91883 A20 2.09454 0.00000 0.00000 0.00000 0.00000 2.09455 A21 2.09425 0.00000 0.00000 -0.00002 -0.00002 2.09423 A22 1.58554 0.00000 0.00000 0.00029 0.00029 1.58584 A23 1.57402 0.00000 0.00000 -0.00015 -0.00015 1.57386 A24 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 A25 2.08821 0.00000 0.00000 -0.00003 -0.00003 2.08818 A26 2.11503 0.00000 0.00000 0.00006 0.00006 2.11509 A27 2.06636 0.00000 0.00000 -0.00003 -0.00003 2.06633 A28 2.11502 0.00001 0.00000 0.00000 0.00000 2.11502 A29 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A30 2.06636 0.00000 0.00000 0.00001 0.00001 2.06636 D1 -0.90553 0.00000 0.00000 0.00092 0.00092 -0.90461 D2 -3.06020 0.00000 0.00000 0.00099 0.00099 -3.05921 D3 1.21501 0.00001 0.00000 0.00101 0.00101 1.21602 D4 1.23279 0.00000 0.00000 0.00089 0.00089 1.23368 D5 -0.92188 0.00000 0.00000 0.00096 0.00096 -0.92092 D6 -2.92985 0.00000 0.00000 0.00098 0.00098 -2.92887 D7 -3.03830 0.00000 0.00000 0.00090 0.00090 -3.03740 D8 1.09021 0.00000 0.00000 0.00097 0.00097 1.09118 D9 -0.91776 0.00000 0.00000 0.00099 0.00099 -0.91677 D10 0.00085 0.00000 0.00000 -0.00101 -0.00101 -0.00016 D11 1.80134 0.00000 0.00000 -0.00067 -0.00067 1.80067 D12 -1.78499 0.00000 0.00000 -0.00078 -0.00078 -1.78577 D13 -1.80021 0.00000 0.00000 -0.00067 -0.00067 -1.80087 D14 0.00029 0.00000 0.00000 -0.00033 -0.00033 -0.00004 D15 2.69714 0.00000 0.00000 -0.00043 -0.00043 2.69671 D16 1.78633 0.00000 0.00000 -0.00085 -0.00085 1.78548 D17 -2.69636 0.00000 0.00000 -0.00051 -0.00051 -2.69687 D18 0.00049 0.00000 0.00000 -0.00061 -0.00061 -0.00012 D19 -1.91922 0.00000 0.00000 -0.00017 -0.00017 -1.91939 D20 1.04320 0.00000 0.00000 -0.00016 -0.00016 1.04304 D21 -0.01101 0.00000 0.00000 -0.00021 -0.00021 -0.01121 D22 2.95141 0.00000 0.00000 -0.00020 -0.00020 2.95122 D23 2.71668 0.00000 0.00000 -0.00013 -0.00013 2.71655 D24 -0.60409 0.00000 0.00000 -0.00012 -0.00012 -0.60421 D25 0.90411 0.00000 0.00000 0.00082 0.00082 0.90493 D26 -1.23409 0.00000 0.00000 0.00070 0.00070 -1.23339 D27 3.03697 0.00000 0.00000 0.00072 0.00072 3.03770 D28 3.05876 0.00000 0.00000 0.00076 0.00076 3.05951 D29 0.92055 0.00000 0.00000 0.00064 0.00064 0.92119 D30 -1.09156 0.00000 0.00000 0.00066 0.00066 -1.09090 D31 -1.21653 0.00000 0.00000 0.00080 0.00080 -1.21573 D32 2.92845 0.00000 0.00000 0.00068 0.00068 2.92913 D33 0.91633 0.00000 0.00000 0.00071 0.00071 0.91704 D34 -1.04310 0.00000 0.00000 -0.00006 -0.00006 -1.04317 D35 1.91936 0.00000 0.00000 -0.00002 -0.00002 1.91933 D36 -2.95135 0.00000 0.00000 0.00002 0.00002 -2.95132 D37 0.01112 0.00000 0.00000 0.00006 0.00006 0.01118 D38 0.60410 0.00000 0.00000 0.00006 0.00006 0.60416 D39 -2.71663 0.00000 0.00000 0.00010 0.00010 -2.71653 D40 0.00024 0.00000 0.00000 -0.00021 -0.00021 0.00002 D41 -2.96441 0.00000 0.00000 -0.00025 -0.00025 -2.96466 D42 2.96484 0.00000 0.00000 -0.00020 -0.00020 2.96463 D43 0.00019 0.00000 0.00000 -0.00024 -0.00024 -0.00005 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001560 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.732977D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1191 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3819 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3819 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3975 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9374 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.8754 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.1713 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0042 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.9931 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2783 -DE/DX = 0.0 ! ! A7 A(1,2,9) 99.3343 -DE/DX = 0.0 ! ! A8 A(1,2,14) 101.6414 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8742 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.003 -DE/DX = 0.0 ! ! A11 A(9,2,15) 121.2409 -DE/DX = 0.0 ! ! A12 A(14,2,15) 114.7435 -DE/DX = 0.0 ! ! A13 A(4,3,11) 99.3399 -DE/DX = 0.0 ! ! A14 A(4,3,13) 101.6408 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8657 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.9999 -DE/DX = 0.0 ! ! A17 A(11,3,16) 121.2479 -DE/DX = 0.0 ! ! A18 A(13,3,16) 114.7411 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.944 -DE/DX = 0.0 ! ! A20 A(1,4,7) 120.0085 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.9917 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.845 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.1846 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2797 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.6457 -DE/DX = 0.0 ! ! A26 A(2,9,11) 121.1822 -DE/DX = 0.0 ! ! A27 A(10,9,11) 118.3939 -DE/DX = 0.0 ! ! A28 A(3,11,9) 121.1818 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.6468 -DE/DX = 0.0 ! ! A30 A(9,11,12) 118.3936 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -51.8831 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.3368 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 69.6149 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 70.6339 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.8199 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -167.8681 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -174.0816 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.4646 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -52.5836 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0484 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.2095 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.2724 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.1442 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0168 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.5349 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.349 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.49 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0281 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -109.963 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 59.7711 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) -0.6306 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 169.1034 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 155.6542 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -34.6117 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 51.8017 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -70.7083 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 174.0058 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.2538 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.7438 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.542 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) -69.7023 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) 167.7877 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) 52.5019 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -59.7655 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 109.971 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -169.0996 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) 0.6369 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 34.6122 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -155.6513 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0136 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -169.848 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 169.8726 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 0.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.901618 1.650852 -2.917089 2 6 0 6.003858 1.653948 -2.650112 3 6 0 5.027347 4.308471 -2.646317 4 6 0 3.424013 2.948686 -2.914426 5 1 0 4.006011 1.105273 -3.866118 6 1 0 3.785681 1.020296 -2.022977 7 1 0 3.148306 3.435186 -3.861263 8 1 0 2.928604 3.350560 -2.018028 9 6 0 6.354784 2.546814 -3.644699 10 1 0 6.883438 2.184261 -4.540871 11 6 0 5.872197 3.858335 -3.642903 12 1 0 6.038824 4.479170 -4.537805 13 1 0 4.517715 5.276107 -2.753558 14 1 0 6.242918 0.587037 -2.760097 15 1 0 5.849769 1.986978 -1.612305 16 1 0 5.126923 3.952653 -1.609416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119127 0.000000 3 C 2.898883 2.828442 0.000000 4 C 1.382927 2.898588 2.119335 0.000000 5 H 1.099640 2.402314 3.576524 2.154672 0.000000 6 H 1.100218 2.390633 3.569648 2.155035 1.858207 7 H 2.154714 3.576853 2.401982 1.099635 2.482776 8 H 2.155011 3.568643 2.391039 1.100209 3.101218 9 C 2.711122 1.381869 2.421217 3.047002 2.764743 10 H 3.436923 2.151712 3.398040 3.898371 3.146283 11 C 3.046796 2.421217 1.381874 2.711411 3.333441 12 H 3.897916 3.398013 2.151731 3.437292 3.995833 13 H 3.680868 3.916550 1.098883 2.576616 4.346894 14 H 2.576438 1.098884 3.916584 3.680684 2.548648 15 H 2.368699 1.100770 2.671121 2.916281 3.042453 16 H 2.917134 2.671350 1.100766 2.368735 3.802200 6 7 8 9 10 6 H 0.000000 7 H 3.101167 0.000000 8 H 2.482888 1.858210 0.000000 9 C 3.400078 3.334308 3.876954 0.000000 10 H 4.158210 3.997236 4.833809 1.101837 0.000000 11 C 3.877135 2.765198 3.400411 1.397491 2.152087 12 H 4.833718 3.146857 4.158907 2.152086 2.445403 13 H 4.379675 2.547799 2.602693 3.408518 4.283766 14 H 2.601745 4.347545 4.378630 2.153081 2.476398 15 H 2.315942 3.801713 3.249180 2.167736 3.111895 16 H 3.250951 3.041959 2.315618 2.761595 3.847856 11 12 13 14 15 11 C 0.000000 12 H 1.101840 0.000000 13 H 2.153052 2.476372 0.000000 14 H 3.408544 4.283760 4.996373 0.000000 15 H 2.761486 3.847767 3.727626 1.852519 0.000000 16 H 2.167810 3.111952 1.852491 3.727853 2.094372 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 -1.456090 0.691007 0.252382 2 6 0 0.383094 1.414255 -0.512480 3 6 0 0.384331 -1.414187 -0.512168 4 6 0 -1.455852 -0.691920 0.251796 5 1 0 -1.300733 1.240525 1.192118 6 1 0 -2.001213 1.241239 -0.529004 7 1 0 -1.300589 -1.242252 1.191065 8 1 0 -2.000406 -1.241649 -0.530330 9 6 0 1.254805 0.699250 0.286550 10 1 0 1.842603 1.223570 1.057023 11 6 0 1.255326 -0.698241 0.286810 12 1 0 1.843370 -1.221832 1.057594 13 1 0 0.273246 -2.498162 -0.370030 14 1 0 0.271246 2.498211 -0.370800 15 1 0 0.088832 1.046872 -1.507535 16 1 0 0.089963 -1.047499 -1.507444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764285 3.8583972 2.4542173 ********************************************************************** 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 -1.17079 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169120 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212167 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892008 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895367 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891992 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895385 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165130 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878533 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897617 0.000000 0.000000 0.000000 14 H 0.000000 0.897608 0.000000 0.000000 15 H 0.000000 0.000000 0.890082 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken charges: 1 1 C -0.212111 2 C -0.169120 3 C -0.169150 4 C -0.212167 5 H 0.107992 6 H 0.104633 7 H 0.108008 8 H 0.104615 9 C -0.165130 10 H 0.121460 11 C -0.165121 12 H 0.121467 13 H 0.102383 14 H 0.102392 15 H 0.109918 16 H 0.109929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000515 2 C 0.043191 3 C 0.043162 4 C 0.000456 9 C -0.043670 11 C -0.043654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0000 Z= -0.1266 Tot= 0.5606 N-N= 1.422000699375D+02 E-N=-2.403678479385D+02 KE=-2.140087164521D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RAM1|ZDO|C6H10|XZ7013|08-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||D-A TS AM1||0, 1|C,3.9016183916,1.6508518884,-2.9170894799|C,6.0038583697,1.653947732 5,-2.6501115692|C,5.0273474401,4.3084711153,-2.6463174048|C,3.42401259 8,2.9486859444,-2.9144257027|H,4.006010564,1.1052725903,-3.8661175634| H,3.7856807461,1.0202956227,-2.0229766578|H,3.1483056603,3.4351862434, -3.8612627052|H,2.9286039159,3.3505595013,-2.0180280892|C,6.3547839942 ,2.5468135624,-3.6446985873|H,6.883438162,2.184260691,-4.5408714795|C, 5.872197444,3.8583347823,-3.6429026506|H,6.0388236329,4.4791704454,-4. 5378048382|H,4.517715148,5.276106944,-2.7535578487|H,6.242918419,0.587 0369326,-2.7600969781|H,5.8497691642,1.986978349,-1.6123054374|H,5.126 9226493,3.9526534947,-1.6094158181||Version=EM64W-G09RevD.01|State=1-A |HF=0.1116547|RMSD=3.154e-009|RMSF=5.689e-006|Dipole=-0.1828445,-0.067 5254,0.1031859|PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 20:00:18 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.chk" ---------- D-A TS AM1 ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.9016183916,1.6508518884,-2.9170894799 C,0,6.0038583697,1.6539477325,-2.6501115692 C,0,5.0273474401,4.3084711153,-2.6463174048 C,0,3.424012598,2.9486859444,-2.9144257027 H,0,4.006010564,1.1052725903,-3.8661175634 H,0,3.7856807461,1.0202956227,-2.0229766578 H,0,3.1483056603,3.4351862434,-3.8612627052 H,0,2.9286039159,3.3505595013,-2.0180280892 C,0,6.3547839942,2.5468135624,-3.6446985873 H,0,6.883438162,2.184260691,-4.5408714795 C,0,5.872197444,3.8583347823,-3.6429026506 H,0,6.0388236329,4.4791704454,-4.5378048382 H,0,4.517715148,5.276106944,-2.7535578487 H,0,6.242918419,0.5870369326,-2.7600969781 H,0,5.8497691642,1.986978349,-1.6123054374 H,0,5.1269226493,3.9526534947,-1.6094158181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1191 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9374 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.8754 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.1713 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 120.0042 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 119.9931 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.2783 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 99.3343 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 101.6414 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 88.8742 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.003 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 121.2409 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 114.7435 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 99.3399 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 101.6408 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 88.8657 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 119.9999 calculate D2E/DX2 analytically ! ! A17 A(11,3,16) 121.2479 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 114.7411 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.944 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 120.0085 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 119.9917 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 90.845 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 90.1846 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.2797 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 119.6457 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 121.1822 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 118.3939 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 121.1818 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 119.6468 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 118.3936 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -51.8831 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -175.3368 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 69.6149 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 70.6339 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -52.8199 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -167.8681 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -174.0816 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 62.4646 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -52.5836 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0484 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 103.2095 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -102.2724 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.1442 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0168 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.5349 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 102.349 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.49 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0281 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -109.963 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 59.7711 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -0.6306 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 169.1034 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 155.6542 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -34.6117 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) 51.8017 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -70.7083 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 174.0058 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) 175.2538 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 52.7438 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) -62.542 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) -69.7023 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) 167.7877 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) 52.5019 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,9) -59.7655 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 109.971 calculate D2E/DX2 analytically ! ! D36 D(13,3,11,9) -169.0996 calculate D2E/DX2 analytically ! ! D37 D(13,3,11,12) 0.6369 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 34.6122 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -155.6513 calculate D2E/DX2 analytically ! ! D40 D(2,9,11,3) 0.0136 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -169.848 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,3) 169.8726 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 0.011 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 3.901618 1.650852 -2.917089 2 6 0 6.003858 1.653948 -2.650112 3 6 0 5.027347 4.308471 -2.646317 4 6 0 3.424013 2.948686 -2.914426 5 1 0 4.006011 1.105273 -3.866118 6 1 0 3.785681 1.020296 -2.022977 7 1 0 3.148306 3.435186 -3.861263 8 1 0 2.928604 3.350560 -2.018028 9 6 0 6.354784 2.546814 -3.644699 10 1 0 6.883438 2.184261 -4.540871 11 6 0 5.872197 3.858335 -3.642903 12 1 0 6.038824 4.479170 -4.537805 13 1 0 4.517715 5.276107 -2.753558 14 1 0 6.242918 0.587037 -2.760097 15 1 0 5.849769 1.986978 -1.612305 16 1 0 5.126923 3.952653 -1.609416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119127 0.000000 3 C 2.898883 2.828442 0.000000 4 C 1.382927 2.898588 2.119335 0.000000 5 H 1.099640 2.402314 3.576524 2.154672 0.000000 6 H 1.100218 2.390633 3.569648 2.155035 1.858207 7 H 2.154714 3.576853 2.401982 1.099635 2.482776 8 H 2.155011 3.568643 2.391039 1.100209 3.101218 9 C 2.711122 1.381869 2.421217 3.047002 2.764743 10 H 3.436923 2.151712 3.398040 3.898371 3.146283 11 C 3.046796 2.421217 1.381874 2.711411 3.333441 12 H 3.897916 3.398013 2.151731 3.437292 3.995833 13 H 3.680868 3.916550 1.098883 2.576616 4.346894 14 H 2.576438 1.098884 3.916584 3.680684 2.548648 15 H 2.368699 1.100770 2.671121 2.916281 3.042453 16 H 2.917134 2.671350 1.100766 2.368735 3.802200 6 7 8 9 10 6 H 0.000000 7 H 3.101167 0.000000 8 H 2.482888 1.858210 0.000000 9 C 3.400078 3.334308 3.876954 0.000000 10 H 4.158210 3.997236 4.833809 1.101837 0.000000 11 C 3.877135 2.765198 3.400411 1.397491 2.152087 12 H 4.833718 3.146857 4.158907 2.152086 2.445403 13 H 4.379675 2.547799 2.602693 3.408518 4.283766 14 H 2.601745 4.347545 4.378630 2.153081 2.476398 15 H 2.315942 3.801713 3.249180 2.167736 3.111895 16 H 3.250951 3.041959 2.315618 2.761595 3.847856 11 12 13 14 15 11 C 0.000000 12 H 1.101840 0.000000 13 H 2.153052 2.476372 0.000000 14 H 3.408544 4.283760 4.996373 0.000000 15 H 2.761486 3.847767 3.727626 1.852519 0.000000 16 H 2.167810 3.111952 1.852491 3.727853 2.094372 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 -1.456090 0.691007 0.252382 2 6 0 0.383094 1.414255 -0.512480 3 6 0 0.384331 -1.414187 -0.512168 4 6 0 -1.455852 -0.691920 0.251796 5 1 0 -1.300733 1.240525 1.192118 6 1 0 -2.001213 1.241239 -0.529004 7 1 0 -1.300589 -1.242252 1.191065 8 1 0 -2.000406 -1.241649 -0.530330 9 6 0 1.254805 0.699250 0.286550 10 1 0 1.842603 1.223570 1.057023 11 6 0 1.255326 -0.698241 0.286810 12 1 0 1.843370 -1.221832 1.057594 13 1 0 0.273246 -2.498162 -0.370030 14 1 0 0.271246 2.498211 -0.370800 15 1 0 0.088832 1.046872 -1.507535 16 1 0 0.089963 -1.047499 -1.507444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764285 3.8583972 2.4542173 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 142.2000699375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\D-A TS AM1.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) = 0.111654660607 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-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=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.98D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.72D-09 Max=1.99D-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 -1.17079 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169120 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212167 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892008 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895367 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891992 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895385 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165130 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878533 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897617 0.000000 0.000000 0.000000 14 H 0.000000 0.897608 0.000000 0.000000 15 H 0.000000 0.000000 0.890082 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken charges: 1 1 C -0.212111 2 C -0.169120 3 C -0.169150 4 C -0.212167 5 H 0.107992 6 H 0.104633 7 H 0.108008 8 H 0.104615 9 C -0.165130 10 H 0.121460 11 C -0.165121 12 H 0.121467 13 H 0.102383 14 H 0.102392 15 H 0.109918 16 H 0.109929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000515 2 C 0.043191 3 C 0.043162 4 C 0.000456 9 C -0.043670 11 C -0.043654 APT charges: 1 1 C -0.129033 2 C -0.032783 3 C -0.032823 4 C -0.129120 5 H 0.052402 6 H 0.064647 7 H 0.052445 8 H 0.064607 9 C -0.168969 10 H 0.101534 11 C -0.168923 12 H 0.101530 13 H 0.067322 14 H 0.067345 15 H 0.044877 16 H 0.044902 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011984 2 C 0.079439 3 C 0.079402 4 C -0.012068 9 C -0.067434 11 C -0.067393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0000 Z= -0.1266 Tot= 0.5606 N-N= 1.422000699375D+02 E-N=-2.403678479373D+02 KE=-2.140087164547D+01 Exact polarizability: 66.763 -0.003 74.360 8.392 0.003 41.027 Approx polarizability: 55.349 -0.001 63.269 7.300 0.004 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 --- -956.3046 -0.0606 -0.0444 -0.0032 0.9700 2.4434 Low frequencies --- 3.0267 147.2586 246.6140 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288542 1.4057473 1.2372424 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 -- -956.3046 147.2586 246.6140 Red. masses -- 6.2260 1.9527 4.8567 Frc consts -- 3.3547 0.0249 0.1740 IR Inten -- 5.6256 0.2694 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 3 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 4 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 5 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 6 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 7 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 8 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 9 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 10 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 11 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 12 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 13 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 14 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 15 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 16 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.4271 389.7254 422.1278 Red. masses -- 2.8227 2.8258 2.0646 Frc consts -- 0.1234 0.2529 0.2168 IR Inten -- 0.4649 0.0432 2.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 2 6 0.03 -0.03 -0.16 0.01 0.24 0.05 0.04 0.00 -0.05 3 6 0.03 0.03 -0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 4 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 5 1 0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 6 1 0.03 0.01 0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 7 1 0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 8 1 0.03 -0.01 0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 9 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 10 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 11 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 12 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 13 1 0.05 0.01 -0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 14 1 0.05 -0.01 -0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 15 1 0.12 -0.12 -0.14 -0.02 0.47 -0.02 0.28 -0.02 -0.12 16 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.0008 629.6514 685.4585 Red. masses -- 3.5552 2.0822 1.0990 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8470 0.5531 1.2983 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 2 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 -0.01 4 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 5 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 6 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 7 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 8 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 9 6 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 10 1 0.25 0.07 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 11 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 12 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 13 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 14 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 15 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 0.01 -0.03 -0.01 16 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.5021 816.7628 876.3365 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2739 0.3665 0.3659 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 2 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 4 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 5 1 -0.01 0.01 -0.02 -0.04 -0.02 0.03 -0.09 -0.42 0.26 6 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 7 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 8 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 9 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 10 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 11 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 12 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 13 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 14 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 15 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 16 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.03 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1984 923.2171 938.4507 Red. masses -- 1.2150 1.1523 1.0718 Frc consts -- 0.6009 0.5787 0.5561 IR Inten -- 2.2236 29.2795 0.9505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 2 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 3 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 4 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 5 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 6 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 7 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 8 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 9 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 10 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 11 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 12 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 13 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 14 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 15 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.03 16 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.05 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3504 992.5181 1046.3769 Red. masses -- 1.4586 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6425 2.4774 1.3744 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.02 2 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 3 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 5 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 6 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 7 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 8 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.06 -0.17 9 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 10 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 11 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 12 1 0.49 -0.04 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 13 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 14 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 16 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 19 20 21 A A A Frequencies -- 1088.5074 1100.6226 1101.1146 Red. masses -- 1.5752 1.2075 1.3593 Frc consts -- 1.0996 0.8618 0.9710 IR Inten -- 0.1024 35.1049 0.1840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.03 2 6 -0.04 0.09 0.05 -0.06 -0.01 0.04 0.06 0.06 -0.03 3 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 4 6 0.04 -0.01 -0.01 -0.05 0.01 0.02 -0.07 0.01 0.02 5 1 0.20 0.01 -0.04 0.33 0.10 -0.11 -0.33 -0.05 0.08 6 1 0.12 0.04 -0.06 0.29 0.08 -0.15 -0.30 -0.10 0.14 7 1 -0.20 0.01 0.04 0.37 -0.11 -0.11 0.28 -0.03 -0.07 8 1 -0.12 0.04 0.06 0.33 -0.10 -0.16 0.25 -0.09 -0.12 9 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.03 -0.02 -0.04 -0.02 10 1 -0.01 -0.21 0.02 -0.01 -0.06 0.01 0.00 -0.13 0.04 11 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 12 1 0.01 -0.21 -0.02 -0.01 0.04 0.00 0.00 -0.14 -0.04 13 1 0.21 0.11 0.36 0.29 -0.04 -0.12 0.36 0.00 0.02 14 1 -0.21 0.11 -0.36 0.24 0.04 -0.12 -0.40 0.00 -0.01 15 1 0.37 -0.22 0.02 0.32 0.04 -0.10 -0.26 -0.19 0.15 16 1 -0.37 -0.22 -0.02 0.35 -0.06 -0.11 0.22 -0.18 -0.14 22 23 24 A A A Frequencies -- 1170.6356 1208.3073 1268.0052 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0804 0.2403 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 3 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 6 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 7 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 8 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 9 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 10 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 11 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 12 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 13 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 1 0.02 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 15 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6898 1370.8850 1393.0751 Red. masses -- 1.1964 1.2493 1.1026 Frc consts -- 1.2917 1.3833 1.2608 IR Inten -- 0.0217 0.4081 0.7304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 2 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 3 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 4 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 5 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 6 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 7 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.10 8 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 9 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 10 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 11 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 12 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 13 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 14 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 15 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 16 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5988 1484.1053 1540.5617 Red. masses -- 1.1157 1.8378 3.7957 Frc consts -- 1.2803 2.3849 5.3076 IR Inten -- 0.2940 0.9726 3.6775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 3 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 4 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 5 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 6 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 7 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 8 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 9 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 10 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 11 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 12 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 13 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 14 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 15 1 -0.08 0.18 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 16 1 0.08 0.18 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.6887 1720.3778 3144.6710 Red. masses -- 6.6520 8.8672 1.0978 Frc consts -- 11.1897 15.4627 6.3964 IR Inten -- 3.8895 0.0624 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 6 -0.20 0.19 -0.20 0.09 -0.15 0.12 0.00 0.01 0.01 3 6 0.19 0.19 0.20 0.09 0.15 0.12 0.00 0.01 -0.01 4 6 0.01 -0.01 -0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 5 1 0.01 0.01 -0.01 0.03 -0.03 0.18 0.06 0.24 0.38 6 1 0.05 0.02 -0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 7 1 -0.01 0.01 0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 8 1 -0.05 0.02 0.02 -0.13 0.03 -0.14 -0.24 -0.26 -0.34 9 6 0.23 -0.21 0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 10 1 -0.05 0.36 0.01 0.07 0.00 -0.01 0.05 0.04 0.06 11 6 -0.23 -0.21 -0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 12 1 0.05 0.36 -0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 13 1 -0.04 0.16 -0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 14 1 0.04 0.16 0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 15 1 -0.06 -0.21 -0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 16 1 0.06 -0.21 0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 34 35 36 A A A Frequencies -- 3149.1823 3150.6584 3174.2154 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5813 IR Inten -- 3.0267 0.7777 7.6413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 2 6 0.01 0.04 0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 0.01 -0.04 0.04 0.01 -0.03 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 5 1 0.00 0.02 0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 6 1 0.02 -0.03 0.04 0.08 -0.09 0.11 -0.28 0.30 -0.40 7 1 0.00 -0.02 0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 8 1 0.02 0.03 0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 9 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.14 0.13 0.18 -0.19 -0.17 -0.24 0.03 0.03 0.04 11 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 12 1 0.14 -0.13 0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 13 1 0.04 0.30 -0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 14 1 0.04 -0.30 -0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 15 1 -0.16 -0.18 -0.52 0.14 0.16 0.45 0.00 0.00 -0.02 16 1 -0.16 0.18 -0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6115 3183.4794 3187.2237 Red. masses -- 1.0850 1.0858 1.0506 Frc consts -- 6.4429 6.4834 6.2883 IR Inten -- 12.3782 42.2323 18.2739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 3 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 6 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 7 1 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 8 1 0.00 0.00 0.01 0.05 0.05 0.07 -0.19 -0.18 -0.29 9 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 10 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 11 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 12 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 13 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 14 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 15 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 16 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.9068 3197.8728 3198.5620 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3563 6.3320 IR Inten -- 2.1423 4.4090 40.7540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 2 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 3 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 4 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 5 1 -0.05 -0.16 -0.29 -0.01 -0.03 -0.06 -0.06 -0.19 -0.34 6 1 0.14 -0.14 0.21 0.04 -0.04 0.06 0.18 -0.18 0.27 7 1 0.05 -0.17 0.29 -0.01 0.03 -0.05 0.06 -0.19 0.34 8 1 -0.14 -0.14 -0.21 0.04 0.04 0.06 -0.18 -0.18 -0.27 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 13 1 0.05 0.46 -0.07 0.06 0.60 -0.09 -0.04 -0.37 0.05 14 1 -0.05 0.46 0.07 0.07 -0.61 -0.09 0.04 -0.36 -0.05 15 1 -0.07 -0.11 -0.25 0.08 0.13 0.29 0.06 0.09 0.21 16 1 0.07 -0.11 0.25 0.08 -0.12 0.29 -0.06 0.09 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37763 467.74376 735.36324 X 0.99964 -0.00013 0.02693 Y 0.00013 1.00000 0.00001 Z -0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37643 3.85840 2.45422 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.5 (Joules/Mol) 88.86866 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.87 354.82 391.96 560.73 607.35 (Kelvin) 728.02 905.93 986.22 1049.59 1175.14 1260.85 1318.20 1328.30 1350.22 1416.26 1428.01 1505.50 1566.12 1583.55 1584.26 1684.28 1738.48 1824.37 1947.66 1972.40 2004.32 2007.95 2135.29 2216.52 2431.08 2475.24 4524.47 4530.97 4533.09 4566.98 4567.55 4580.31 4585.70 4598.19 4601.02 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= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207742D-51 -51.682476 -119.003300 Total V=0 0.287494D+14 13.458629 30.989638 Vib (Bot) 0.527202D-64 -64.278023 -148.005617 Vib (Bot) 1 0.137804D+01 0.139261 0.320661 Vib (Bot) 2 0.792668D+00 -0.100909 -0.232350 Vib (Bot) 3 0.708526D+00 -0.149644 -0.344569 Vib (Bot) 4 0.460751D+00 -0.336534 -0.774897 Vib (Bot) 5 0.415285D+00 -0.381653 -0.878789 Vib (Bot) 6 0.323074D+00 -0.490698 -1.129874 Vib (V=0) 0.729596D+01 0.863083 1.987321 Vib (V=0) 1 0.196594D+01 0.293571 0.675972 Vib (V=0) 2 0.143719D+01 0.157514 0.362689 Vib (V=0) 3 0.136718D+01 0.135827 0.312753 Vib (V=0) 4 0.117992D+01 0.071853 0.165447 Vib (V=0) 5 0.114997D+01 0.060687 0.139736 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 0.134818D+06 5.129749 11.811683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001073 0.000003208 0.000002538 2 6 -0.000005886 0.000005943 0.000003113 3 6 -0.000001170 -0.000007119 -0.000008165 4 6 0.000011025 0.000003098 -0.000006370 5 1 0.000002704 -0.000003211 0.000002828 6 1 -0.000001496 0.000002097 0.000002025 7 1 -0.000003093 -0.000000792 -0.000000937 8 1 -0.000001081 0.000000857 0.000001690 9 6 -0.000007272 0.000015481 -0.000010652 10 1 0.000002457 0.000000480 -0.000000499 11 6 -0.000003282 -0.000016594 0.000015127 12 1 0.000003354 0.000001961 0.000003789 13 1 -0.000002496 -0.000000594 -0.000003093 14 1 -0.000000542 0.000001052 -0.000004892 15 1 0.000003751 -0.000007522 0.000004791 16 1 0.000004099 0.000001654 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016594 RMS 0.000005689 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016154 RMS 0.000003065 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 --- -0.09595 0.00173 0.01117 0.01186 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 --- 0.06680 0.06758 0.08097 0.10014 0.11566 Eigenvalues --- 0.11660 0.13410 0.15902 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46852 0.60908 Eigenvalues --- 0.61212 0.72707 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 R2 1 -0.57809 -0.57791 0.17513 -0.17494 0.15643 D38 D24 D39 D23 R15 1 0.15250 -0.15248 0.14057 -0.14055 -0.13473 Angle between quadratic step and forces= 72.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039948 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00457 0.00000 0.00000 0.00026 0.00026 4.00483 R2 2.61335 0.00000 0.00000 -0.00003 -0.00003 2.61333 R3 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R4 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R5 2.61135 0.00000 0.00000 -0.00002 -0.00002 2.61134 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R8 4.00496 -0.00001 0.00000 -0.00013 -0.00013 4.00483 R9 2.61136 -0.00001 0.00000 -0.00003 -0.00003 2.61134 R10 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R13 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R14 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R15 2.64088 -0.00002 0.00000 -0.00003 -0.00002 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A1 1.91877 0.00000 0.00000 0.00007 0.00007 1.91884 A2 1.58607 0.00000 0.00000 -0.00030 -0.00030 1.58578 A3 1.57379 0.00000 0.00000 0.00009 0.00009 1.57387 A4 2.09447 0.00000 0.00000 0.00008 0.00008 2.09455 A5 2.09428 0.00000 0.00000 -0.00004 -0.00004 2.09424 A6 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 A7 1.73371 0.00000 0.00000 0.00008 0.00008 1.73379 A8 1.77398 0.00000 0.00000 -0.00006 -0.00006 1.77392 A9 1.55115 0.00000 0.00000 -0.00007 -0.00007 1.55107 A10 2.09445 0.00000 0.00000 -0.00007 -0.00007 2.09438 A11 2.11605 0.00000 0.00000 0.00009 0.00009 2.11615 A12 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A13 1.73381 0.00000 0.00000 -0.00002 -0.00002 1.73379 A14 1.77397 0.00000 0.00000 -0.00004 -0.00004 1.77392 A15 1.55100 0.00000 0.00000 0.00007 0.00007 1.55107 A16 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A17 2.11617 0.00000 0.00000 -0.00003 -0.00003 2.11615 A18 2.00261 0.00000 0.00000 0.00004 0.00004 2.00265 A19 1.91888 0.00000 0.00000 -0.00004 -0.00004 1.91884 A20 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A21 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A22 1.58554 0.00000 0.00000 0.00023 0.00023 1.58578 A23 1.57402 0.00000 0.00000 -0.00015 -0.00015 1.57387 A24 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 A25 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A26 2.11503 0.00000 0.00000 0.00004 0.00004 2.11507 A27 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06635 A28 2.11502 0.00001 0.00000 0.00004 0.00004 2.11507 A29 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A30 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 D1 -0.90553 0.00000 0.00000 0.00079 0.00079 -0.90475 D2 -3.06020 0.00000 0.00000 0.00085 0.00085 -3.05936 D3 1.21501 0.00001 0.00000 0.00087 0.00087 1.21588 D4 1.23279 0.00000 0.00000 0.00077 0.00077 1.23356 D5 -0.92188 0.00000 0.00000 0.00083 0.00083 -0.92105 D6 -2.92985 0.00000 0.00000 0.00086 0.00086 -2.92900 D7 -3.03830 0.00000 0.00000 0.00077 0.00077 -3.03753 D8 1.09021 0.00000 0.00000 0.00083 0.00083 1.09105 D9 -0.91776 0.00000 0.00000 0.00086 0.00086 -0.91690 D10 0.00085 0.00000 0.00000 -0.00085 -0.00085 0.00000 D11 1.80134 0.00000 0.00000 -0.00057 -0.00057 1.80077 D12 -1.78499 0.00000 0.00000 -0.00063 -0.00063 -1.78562 D13 -1.80021 0.00000 0.00000 -0.00056 -0.00056 -1.80077 D14 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D15 2.69714 0.00000 0.00000 -0.00035 -0.00035 2.69679 D16 1.78633 0.00000 0.00000 -0.00071 -0.00071 1.78562 D17 -2.69636 0.00000 0.00000 -0.00043 -0.00043 -2.69679 D18 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D19 -1.91922 0.00000 0.00000 -0.00018 -0.00018 -1.91940 D20 1.04320 0.00000 0.00000 -0.00012 -0.00012 1.04308 D21 -0.01101 0.00000 0.00000 -0.00022 -0.00022 -0.01123 D22 2.95141 0.00000 0.00000 -0.00016 -0.00016 2.95126 D23 2.71668 0.00000 0.00000 -0.00017 -0.00017 2.71651 D24 -0.60409 0.00000 0.00000 -0.00010 -0.00010 -0.60419 D25 0.90411 0.00000 0.00000 0.00064 0.00064 0.90475 D26 -1.23409 0.00000 0.00000 0.00053 0.00053 -1.23356 D27 3.03697 0.00000 0.00000 0.00055 0.00055 3.03753 D28 3.05876 0.00000 0.00000 0.00060 0.00060 3.05936 D29 0.92055 0.00000 0.00000 0.00050 0.00050 0.92105 D30 -1.09156 0.00000 0.00000 0.00052 0.00052 -1.09105 D31 -1.21653 0.00000 0.00000 0.00065 0.00065 -1.21588 D32 2.92845 0.00000 0.00000 0.00055 0.00055 2.92900 D33 0.91633 0.00000 0.00000 0.00057 0.00057 0.91690 D34 -1.04310 0.00000 0.00000 0.00002 0.00002 -1.04308 D35 1.91936 0.00000 0.00000 0.00004 0.00004 1.91940 D36 -2.95135 0.00000 0.00000 0.00009 0.00009 -2.95126 D37 0.01112 0.00000 0.00000 0.00011 0.00011 0.01123 D38 0.60410 0.00000 0.00000 0.00009 0.00009 0.60419 D39 -2.71663 0.00000 0.00000 0.00012 0.00012 -2.71651 D40 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D41 -2.96441 0.00000 0.00000 -0.00026 -0.00026 -2.96467 D42 2.96484 0.00000 0.00000 -0.00017 -0.00017 2.96467 D43 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-1.571396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1191 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3819 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3819 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3975 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9374 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.8754 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.1713 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0042 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.9931 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2783 -DE/DX = 0.0 ! ! A7 A(1,2,9) 99.3343 -DE/DX = 0.0 ! ! A8 A(1,2,14) 101.6414 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8742 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.003 -DE/DX = 0.0 ! ! A11 A(9,2,15) 121.2409 -DE/DX = 0.0 ! ! A12 A(14,2,15) 114.7435 -DE/DX = 0.0 ! ! A13 A(4,3,11) 99.3399 -DE/DX = 0.0 ! ! A14 A(4,3,13) 101.6408 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8657 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.9999 -DE/DX = 0.0 ! ! A17 A(11,3,16) 121.2479 -DE/DX = 0.0 ! ! A18 A(13,3,16) 114.7411 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.944 -DE/DX = 0.0 ! ! A20 A(1,4,7) 120.0085 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.9917 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.845 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.1846 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2797 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.6457 -DE/DX = 0.0 ! ! A26 A(2,9,11) 121.1822 -DE/DX = 0.0 ! ! A27 A(10,9,11) 118.3939 -DE/DX = 0.0 ! ! A28 A(3,11,9) 121.1818 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.6468 -DE/DX = 0.0 ! ! A30 A(9,11,12) 118.3936 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -51.8831 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.3368 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 69.6149 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 70.6339 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.8199 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -167.8681 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -174.0816 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.4646 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -52.5836 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0484 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.2095 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.2724 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.1442 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0168 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.5349 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.349 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.49 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0281 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -109.963 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 59.7711 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) -0.6306 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 169.1034 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 155.6542 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -34.6117 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 51.8017 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -70.7083 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 174.0058 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.2538 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.7438 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.542 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) -69.7023 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) 167.7877 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) 52.5019 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -59.7655 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 109.971 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -169.0996 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) 0.6369 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 34.6122 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -155.6513 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0136 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -169.848 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 169.8726 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 0.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RAM1|ZDO|C6H10|XZ7013|08-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||D-A TS AM1||0,1|C,3.9016183916,1.6508518884,-2.9170894799|C,6.0038583697,1 .6539477325,-2.6501115692|C,5.0273474401,4.3084711153,-2.6463174048|C, 3.424012598,2.9486859444,-2.9144257027|H,4.006010564,1.1052725903,-3.8 661175634|H,3.7856807461,1.0202956227,-2.0229766578|H,3.1483056603,3.4 351862434,-3.8612627052|H,2.9286039159,3.3505595013,-2.0180280892|C,6. 3547839942,2.5468135624,-3.6446985873|H,6.883438162,2.184260691,-4.540 8714795|C,5.872197444,3.8583347823,-3.6429026506|H,6.0388236329,4.4791 704454,-4.5378048382|H,4.517715148,5.276106944,-2.7535578487|H,6.24291 8419,0.5870369326,-2.7600969781|H,5.8497691642,1.986978349,-1.61230543 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 20:00:22 2015.