Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3808. 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 16-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\ da_ts_opt_fre_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72379 1.31244 -0.7296 H -0.27896 1.78103 -1.64423 H -0.81492 2.11319 0.04789 C 0.03586 0.35668 -0.30111 H 0.9365 0.25317 -0.95847 H 0.39917 0.58414 0.73343 C -2.12556 -1.10226 0.62513 H -2.32599 -1.64796 1.52343 C -3.01962 0.02341 0.12226 H -3.93573 0.27708 0.61348 C -1.08253 -1.53778 -0.2856 H -0.43833 -2.31422 0.07082 H -1.42092 -1.77956 -1.27146 C -2.72103 0.52329 -1.20739 H -2.64922 -0.22747 -1.9664 H -3.33773 1.32515 -1.55608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1198 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1198 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2939 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1198 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.2 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5229 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.4515 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4516 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4686 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2652 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4716 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2461 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.4757 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8738 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2468 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 110.266 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.8741 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.4672 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 109.4759 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 109.4711 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 122.9704 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 120.5519 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 115.8765 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 121.7542 calculate D2E/DX2 analytically ! ! A17 A(7,9,14) 115.8648 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 120.9976 calculate D2E/DX2 analytically ! ! A19 A(4,11,7) 96.393 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 108.7326 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 110.4176 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 116.1896 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 114.7487 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(1,14,9) 96.3925 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 110.1707 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.9776 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 114.9581 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 115.9783 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0545 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 118.5594 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -120.6899 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -118.4513 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 0.0536 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 120.8043 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 120.8053 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -120.6898 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) 0.0608 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,9) -179.3055 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 61.1241 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -58.9984 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,9) -61.7407 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 178.6889 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 58.5663 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,9) 59.4664 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -60.104 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 179.7734 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -59.5551 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) 179.9846 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) 59.8648 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,7) 179.2366 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 58.7763 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -61.3434 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,7) 61.6739 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) -58.7865 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) -178.9062 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -4.388 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) -171.0802 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) 166.7513 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) 0.0591 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -124.4167 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) -9.8823 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,13) 119.5944 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,4) 64.2136 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) 178.748 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -51.7753 calculate D2E/DX2 analytically ! ! D38 D(7,9,14,1) -64.2777 calculate D2E/DX2 analytically ! ! D39 D(7,9,14,15) 51.4985 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,16) -179.0242 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,1) 128.9213 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -115.3024 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) 14.1749 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 -0.723791 1.312442 -0.729602 2 1 0 -0.278961 1.781032 -1.644233 3 1 0 -0.814921 2.113190 0.047886 4 6 0 0.035861 0.356676 -0.301107 5 1 0 0.936500 0.253174 -0.958465 6 1 0 0.399168 0.584140 0.733430 7 6 0 -2.125555 -1.102264 0.625132 8 1 0 -2.325986 -1.647965 1.523429 9 6 0 -3.019620 0.023408 0.122258 10 1 0 -3.935728 0.277083 0.613476 11 6 0 -1.082535 -1.537777 -0.285597 12 1 0 -0.438329 -2.314223 0.070817 13 1 0 -1.420922 -1.779564 -1.271464 14 6 0 -2.721028 0.523290 -1.207391 15 1 0 -2.649223 -0.227474 -1.966402 16 1 0 -3.337735 1.325155 -1.556083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119822 0.000000 3 H 1.119817 1.805782 0.000000 4 C 1.293897 1.982900 1.982667 0.000000 5 H 1.982673 2.069293 2.745884 1.119814 0.000000 6 H 1.982908 2.746943 2.069294 1.119820 1.805762 7 C 3.103393 4.107715 3.519960 2.767335 3.704211 8 H 4.050578 5.097295 4.313564 3.595252 4.518622 9 C 2.767329 3.704180 3.038655 3.102624 4.107511 10 H 3.632130 4.553138 3.664781 4.076312 5.119588 11 C 2.906817 3.675066 3.675920 2.200000 2.781503 12 H 3.724897 4.442736 4.443459 2.738044 3.088868 13 H 3.215604 3.757776 4.154691 2.761763 3.128488 14 C 2.200000 2.781446 2.781501 2.906811 3.675928 15 H 2.758315 3.123465 3.591758 3.213117 3.755579 16 H 2.741520 3.093815 3.091651 3.727475 4.446951 6 7 8 9 10 6 H 0.000000 7 C 3.038077 0.000000 8 H 3.610104 1.070000 0.000000 9 C 3.517963 1.522948 2.288645 0.000000 10 H 4.347413 2.275843 2.669287 1.070000 0.000000 11 C 2.781436 1.451548 2.197928 2.521100 3.498966 12 H 3.088845 2.150079 2.473303 3.482847 4.386473 13 H 3.594360 2.133616 2.940729 2.783703 3.755935 14 C 3.675067 2.520943 3.511095 1.451553 2.202651 15 H 4.152168 2.784875 3.781692 2.136033 2.926678 16 H 4.444706 3.481299 4.398463 2.147690 2.482547 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.789688 3.859535 2.645282 0.000000 15 H 2.645092 3.659622 2.097771 1.070000 0.000000 16 H 3.859591 4.929343 3.659844 1.070000 1.747303 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 1.499511 -0.650558 -0.188878 2 1 0 2.328918 -1.041003 0.454268 3 1 0 1.668113 -1.037088 -1.226258 4 6 0 1.502234 0.643335 -0.187206 5 1 0 2.333978 1.028282 0.456224 6 1 0 1.671475 1.032201 -1.223613 7 6 0 -1.251041 0.764894 -0.437893 8 1 0 -1.919623 1.349980 -1.034192 9 6 0 -1.254166 -0.758047 -0.441499 10 1 0 -1.978526 -1.318368 -0.994891 11 6 0 -0.420869 1.394303 0.572874 12 1 0 -0.398688 2.464055 0.566689 13 1 0 -0.589180 1.046813 1.570783 14 6 0 -0.427548 -1.395372 0.567226 15 1 0 -0.589508 -1.050955 1.567250 16 1 0 -0.415690 -2.465247 0.555997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3041354 3.4697710 2.3585339 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 139.9428192184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.237153074544 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0112 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.65D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.38D-03 Max=3.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.65D-04 Max=8.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.49D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.65D-05 Max=2.17D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.12D-06 Max=4.03D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.90D-07 Max=8.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.58D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.25D-08 Max=1.77D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32018 -1.20816 -1.08198 -0.88323 -0.76342 Alpha occ. eigenvalues -- -0.70374 -0.59884 -0.57898 -0.52716 -0.51169 Alpha occ. eigenvalues -- -0.48599 -0.46671 -0.46132 -0.41795 -0.40068 Alpha occ. eigenvalues -- -0.31893 -0.31517 Alpha virt. eigenvalues -- 0.01342 0.01745 0.08551 0.14327 0.15494 Alpha virt. eigenvalues -- 0.16610 0.17185 0.17985 0.18250 0.18512 Alpha virt. eigenvalues -- 0.18907 0.19304 0.19690 0.19987 0.20581 Alpha virt. eigenvalues -- 0.21755 0.21999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.186466 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.914122 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.912106 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.185681 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.914026 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912296 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.176595 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866783 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.177001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865946 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.137358 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913663 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.894506 0.000000 0.000000 0.000000 14 C 0.000000 4.136233 0.000000 0.000000 15 H 0.000000 0.000000 0.893538 0.000000 16 H 0.000000 0.000000 0.000000 0.913681 Mulliken charges: 1 1 C -0.186466 2 H 0.085878 3 H 0.087894 4 C -0.185681 5 H 0.085974 6 H 0.087704 7 C -0.176595 8 H 0.133217 9 C -0.177001 10 H 0.134054 11 C -0.137358 12 H 0.086337 13 H 0.105494 14 C -0.136233 15 H 0.106462 16 H 0.086319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012694 4 C -0.012003 7 C -0.043378 9 C -0.042947 11 C 0.054474 14 C 0.056549 APT charges: 1 1 C -0.186466 2 H 0.085878 3 H 0.087894 4 C -0.185681 5 H 0.085974 6 H 0.087704 7 C -0.176595 8 H 0.133217 9 C -0.177001 10 H 0.134054 11 C -0.137358 12 H 0.086337 13 H 0.105494 14 C -0.136233 15 H 0.106462 16 H 0.086319 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012694 4 C -0.012003 7 C -0.043378 9 C -0.042947 11 C 0.054474 14 C 0.056549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0293 Y= 0.0122 Z= 0.3243 Tot= 0.3259 N-N= 1.399428192184D+02 E-N=-2.360748710434D+02 KE=-2.124822335509D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.165 0.054 64.744 3.365 0.035 31.544 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.094847797 0.119913084 -0.059193681 2 1 -0.028407171 0.000247946 -0.011764121 3 1 -0.030765563 0.001096407 -0.007476996 4 6 0.097582958 -0.121806721 0.049238243 5 1 -0.004013708 -0.030486728 0.001955954 6 1 -0.005720224 -0.030450550 0.006629382 7 6 -0.043192358 0.079188662 -0.094675025 8 1 0.000755738 0.004648510 0.017778848 9 6 0.090335616 -0.095838984 -0.018832047 10 1 -0.002748212 0.011546519 0.016302870 11 6 -0.032790898 0.044669718 0.057851984 12 1 0.022693725 -0.007878668 0.011585720 13 1 0.003314993 0.015319415 -0.029240718 14 6 0.006201041 -0.003590419 0.080011232 15 1 0.026025157 -0.012704338 -0.016435306 16 1 -0.004423298 0.026126149 -0.003736338 ------------------------------------------------------------------- Cartesian Forces: Max 0.121806721 RMS 0.047788103 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.174592952 RMS 0.027601432 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 --- -0.14273 -0.00032 0.00368 0.00939 0.01044 Eigenvalues --- 0.01541 0.01570 0.01941 0.02132 0.02776 Eigenvalues --- 0.03057 0.03177 0.03521 0.03522 0.04199 Eigenvalues --- 0.04376 0.04576 0.04591 0.04875 0.05912 Eigenvalues --- 0.06672 0.07390 0.07678 0.08940 0.09642 Eigenvalues --- 0.10241 0.15195 0.15648 0.24998 0.31373 Eigenvalues --- 0.31748 0.33985 0.34307 0.38467 0.38877 Eigenvalues --- 0.38961 0.38971 0.41497 0.42005 0.46451 Eigenvalues --- 0.48624 0.91856 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R10 R12 1 -0.60993 -0.60727 -0.21547 0.17901 0.17813 R3 D39 D37 D42 D34 1 0.11706 0.11009 -0.10759 0.09878 -0.09708 RFO step: Lambda0=2.620952902D-02 Lambda=-1.27252937D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.05562714 RMS(Int)= 0.00270649 Iteration 2 RMS(Cart)= 0.00283623 RMS(Int)= 0.00112820 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00112819 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11616 -0.00157 0.00000 -0.01410 -0.01410 2.10206 R2 2.11615 -0.00190 0.00000 -0.01236 -0.01236 2.10379 R3 2.44511 0.17459 0.00000 0.05323 0.05329 2.49840 R4 4.15740 -0.05401 0.00000 0.16011 0.16000 4.31740 R5 2.11614 -0.00156 0.00000 -0.01069 -0.01069 2.10545 R6 2.11615 -0.00192 0.00000 -0.00977 -0.00977 2.10638 R7 4.15740 -0.05376 0.00000 -0.01411 -0.01400 4.14340 R8 2.02201 0.01241 0.00000 0.01764 0.01764 2.03965 R9 2.87795 -0.11035 0.00000 -0.08529 -0.08531 2.79264 R10 2.74303 -0.04022 0.00000 -0.06689 -0.06637 2.67665 R11 2.02201 0.01257 0.00000 0.01793 0.01793 2.03993 R12 2.74304 -0.03999 0.00000 -0.07465 -0.07519 2.66785 R13 2.02201 0.02324 0.00000 0.02126 0.02126 2.04327 R14 2.02201 0.02243 0.00000 0.01980 0.01980 2.04181 R15 2.02201 0.02232 0.00000 0.01839 0.01839 2.04040 R16 2.02201 0.02335 0.00000 0.02003 0.02003 2.04204 A1 1.87568 -0.00076 0.00000 0.03159 0.02794 1.90362 A2 1.92449 0.03148 0.00000 0.05930 0.05767 1.98216 A3 1.91064 -0.01062 0.00000 -0.03192 -0.03065 1.87999 A4 1.92416 0.01722 0.00000 0.04193 0.03912 1.96328 A5 1.91071 -0.01107 0.00000 -0.04722 -0.04554 1.86517 A6 1.91766 -0.02597 0.00000 -0.05289 -0.05394 1.86372 A7 1.92417 0.03156 0.00000 0.04944 0.04897 1.97314 A8 1.92450 0.01713 0.00000 0.03763 0.03806 1.96256 A9 1.91767 -0.02589 0.00000 0.01523 0.01468 1.93235 A10 1.87566 -0.00074 0.00000 0.02401 0.01907 1.89473 A11 1.91071 -0.01077 0.00000 -0.07322 -0.07276 1.83796 A12 1.91063 -0.01101 0.00000 -0.05466 -0.05534 1.85529 A13 2.14624 -0.01582 0.00000 -0.02485 -0.02543 2.12081 A14 2.10403 -0.00134 0.00000 0.00581 0.00526 2.10929 A15 2.02243 0.01663 0.00000 0.02218 0.02313 2.04555 A16 2.12501 -0.01458 0.00000 -0.02298 -0.02290 2.10211 A17 2.02222 0.01599 0.00000 0.01951 0.01947 2.04169 A18 2.11181 -0.00187 0.00000 0.00664 0.00656 2.11836 A19 1.68237 0.01040 0.00000 -0.00818 -0.00866 1.67372 A20 1.89774 -0.02049 0.00000 -0.03202 -0.03142 1.86633 A21 1.92715 -0.00662 0.00000 -0.03865 -0.03877 1.88838 A22 2.02789 0.00788 0.00000 0.01975 0.01873 2.04662 A23 2.00274 -0.00350 0.00000 0.02747 0.02749 2.03024 A24 1.91063 0.00912 0.00000 0.01823 0.01640 1.92703 A25 1.68237 0.01081 0.00000 -0.00488 -0.00466 1.67771 A26 1.92284 -0.00677 0.00000 -0.06369 -0.06415 1.85869 A27 1.90202 -0.02075 0.00000 -0.03676 -0.03627 1.86575 A28 2.00640 -0.00363 0.00000 0.03374 0.03252 2.03892 A29 2.02420 0.00785 0.00000 0.02739 0.02655 2.05075 A30 1.91063 0.00922 0.00000 0.02612 0.02286 1.93349 D1 0.00095 0.00000 0.00000 0.06723 0.06792 0.06887 D2 2.06925 0.02929 0.00000 0.15086 0.15288 2.22213 D3 -2.10644 0.00987 0.00000 0.11681 0.11785 -1.98858 D4 -2.06736 -0.02927 0.00000 -0.03453 -0.03666 -2.10402 D5 0.00094 0.00002 0.00000 0.04911 0.04830 0.04924 D6 2.10843 -0.01940 0.00000 0.01505 0.01328 2.12171 D7 2.10845 -0.00980 0.00000 0.03141 0.02997 2.13842 D8 -2.10644 0.01949 0.00000 0.11505 0.11493 -1.99150 D9 0.00106 0.00007 0.00000 0.08099 0.07991 0.08097 D10 -3.12947 0.00128 0.00000 -0.06173 -0.06172 3.09199 D11 1.06682 0.00237 0.00000 -0.07558 -0.07508 0.99174 D12 -1.02972 0.00813 0.00000 -0.04580 -0.04622 -1.07594 D13 -1.07758 -0.01230 0.00000 -0.06966 -0.07018 -1.14775 D14 3.11871 -0.01121 0.00000 -0.08351 -0.08353 3.03518 D15 1.02218 -0.00545 0.00000 -0.05373 -0.05467 0.96750 D16 1.03788 -0.01447 0.00000 -0.08130 -0.08094 0.95694 D17 -1.04901 -0.01338 0.00000 -0.09515 -0.09429 -1.14331 D18 3.13764 -0.00762 0.00000 -0.06538 -0.06544 3.07220 D19 -1.03943 0.01449 0.00000 -0.05397 -0.05479 -1.09422 D20 3.14132 0.00776 0.00000 -0.06151 -0.06162 3.07970 D21 1.04484 0.01344 0.00000 -0.04033 -0.04094 1.00390 D22 3.12827 -0.00132 0.00000 -0.07814 -0.07763 3.05064 D23 1.02584 -0.00805 0.00000 -0.08568 -0.08447 0.94137 D24 -1.07065 -0.00237 0.00000 -0.06449 -0.06379 -1.13443 D25 1.07641 0.01229 0.00000 -0.03260 -0.03428 1.04213 D26 -1.02602 0.00556 0.00000 -0.04014 -0.04111 -1.06713 D27 -3.12250 0.01124 0.00000 -0.01895 -0.02043 3.14025 D28 -0.07658 0.00124 0.00000 0.02285 0.02298 -0.05360 D29 -2.98591 0.00344 0.00000 0.00661 0.00659 -2.97932 D30 2.91036 -0.00255 0.00000 0.04662 0.04710 2.95746 D31 0.00103 -0.00036 0.00000 0.03038 0.03071 0.03174 D32 -2.17148 0.01321 0.00000 0.04079 0.04063 -2.13085 D33 -0.17248 -0.00182 0.00000 0.00543 0.00504 -0.16744 D34 2.08732 0.01618 0.00000 0.08049 0.08123 2.16854 D35 1.12074 0.01834 0.00000 0.02061 0.01962 1.14036 D36 3.11974 0.00331 0.00000 -0.01474 -0.01596 3.10378 D37 -0.90365 0.02131 0.00000 0.06031 0.06022 -0.84343 D38 -1.12186 -0.01797 0.00000 -0.01604 -0.01479 -1.13664 D39 0.89882 -0.02089 0.00000 -0.08074 -0.08108 0.81774 D40 -3.12456 -0.00287 0.00000 0.02015 0.02140 -3.10316 D41 2.25010 -0.01394 0.00000 -0.02787 -0.02713 2.22297 D42 -2.01241 -0.01687 0.00000 -0.09256 -0.09343 -2.10583 D43 0.24740 0.00115 0.00000 0.00832 0.00905 0.25645 Item Value Threshold Converged? Maximum Force 0.174593 0.000450 NO RMS Force 0.027601 0.000300 NO Maximum Displacement 0.189959 0.001800 NO RMS Displacement 0.055582 0.001200 NO Predicted change in Energy=-4.253814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688245 1.348693 -0.758044 2 1 0 -0.289608 1.760352 -1.711446 3 1 0 -0.821889 2.180569 -0.030374 4 6 0 0.036044 0.358043 -0.266154 5 1 0 0.958203 0.156166 -0.857943 6 1 0 0.326724 0.530022 0.796095 7 6 0 -2.116052 -1.090075 0.584321 8 1 0 -2.315961 -1.623412 1.501138 9 6 0 -2.994970 0.003141 0.119256 10 1 0 -3.888706 0.257639 0.668580 11 6 0 -1.095081 -1.519982 -0.298319 12 1 0 -0.428900 -2.294926 0.054905 13 1 0 -1.394349 -1.716187 -1.317819 14 6 0 -2.766151 0.499109 -1.182566 15 1 0 -2.643956 -0.231771 -1.967873 16 1 0 -3.379909 1.322940 -1.517673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112362 0.000000 3 H 1.113275 1.812708 0.000000 4 C 1.322096 2.039948 2.028113 0.000000 5 H 2.035410 2.204294 2.819895 1.114157 0.000000 6 H 2.028727 2.860304 2.174091 1.114650 1.809524 7 C 3.128605 4.090400 3.570689 2.729812 3.617221 8 H 4.072686 5.086910 4.364407 3.547029 4.410478 9 C 2.810899 3.709211 3.079913 3.075963 4.075036 10 H 3.669960 4.569045 3.686673 4.035774 5.082627 11 C 2.933626 3.661462 3.720283 2.192591 2.708990 12 H 3.742207 4.425458 4.493526 2.712471 2.960608 13 H 3.194592 3.669021 4.143661 2.730284 3.041659 14 C 2.284668 2.829083 2.816915 2.951611 3.754172 15 H 2.790405 3.094715 3.590712 3.228952 3.789194 16 H 2.796919 3.127113 3.080755 3.763783 4.540465 6 7 8 9 10 6 H 0.000000 7 C 2.938829 0.000000 8 H 3.481113 1.079335 0.000000 9 C 3.430652 1.477803 2.239715 0.000000 10 H 4.226145 2.228392 2.589407 1.079486 0.000000 11 C 2.724296 1.416424 2.176991 2.470598 3.449518 12 H 3.016730 2.139727 2.470530 3.445282 4.343091 13 H 3.532163 2.128616 2.967236 2.753772 3.750145 14 C 3.671775 2.463742 3.451091 1.411766 2.178343 15 H 4.128534 2.743914 3.752104 2.129437 2.956317 16 H 4.440875 3.440691 4.350425 2.137659 2.484642 11 12 13 14 15 11 C 0.000000 12 H 1.081250 0.000000 13 H 1.080480 1.775219 0.000000 14 C 2.766062 3.847169 2.609151 0.000000 15 H 2.616470 3.640703 2.046358 1.079734 0.000000 16 H 3.845708 4.926501 3.635750 1.080599 1.778042 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 1.538430 -0.697305 -0.164135 2 1 0 2.293159 -1.103406 0.544959 3 1 0 1.701822 -1.150126 -1.167947 4 6 0 1.507841 0.623828 -0.204257 5 1 0 2.292692 1.097823 0.428739 6 1 0 1.601459 1.020392 -1.241763 7 6 0 -1.209223 0.777081 -0.418609 8 1 0 -1.855839 1.374833 -1.042744 9 6 0 -1.258271 -0.699649 -0.446290 10 1 0 -1.982805 -1.211391 -1.061481 11 6 0 -0.397710 1.379476 0.573773 12 1 0 -0.332648 2.458766 0.572341 13 1 0 -0.520539 1.010719 1.581924 14 6 0 -0.522010 -1.383645 0.545251 15 1 0 -0.629262 -1.032638 1.560690 16 1 0 -0.522384 -2.463697 0.510890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3566985 3.4618535 2.3627177 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1495125775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.001912 0.004471 0.012056 Ang= -1.49 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) = 0.194858662427 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0092 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 -0.041597177 0.073543419 -0.036712474 2 1 -0.024003591 -0.003623189 -0.009585105 3 1 -0.027420880 -0.001738005 -0.005875303 4 6 0.064102602 -0.062699418 0.033139295 5 1 -0.008061125 -0.025169614 -0.000477167 6 1 -0.008812556 -0.024499992 0.004341211 7 6 -0.033110987 0.049664361 -0.060959215 8 1 0.003511094 0.005969904 0.014820203 9 6 0.054528001 -0.069238964 -0.014328349 10 1 0.001063507 0.012472456 0.013823164 11 6 -0.022906025 0.017565073 0.041098750 12 1 0.016254848 -0.003297838 0.007508079 13 1 0.007664473 0.016366174 -0.020679639 14 6 -0.005177012 0.001037062 0.047936455 15 1 0.024865324 -0.004423691 -0.011885565 16 1 -0.000900497 0.018072263 -0.002164341 ------------------------------------------------------------------- Cartesian Forces: Max 0.073543419 RMS 0.030070542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104751634 RMS 0.017718376 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 --- -0.14260 -0.00059 0.00398 0.00944 0.01044 Eigenvalues --- 0.01540 0.01577 0.01939 0.02131 0.02776 Eigenvalues --- 0.03060 0.03175 0.03485 0.03531 0.04193 Eigenvalues --- 0.04324 0.04572 0.04591 0.04864 0.05901 Eigenvalues --- 0.06670 0.07267 0.07636 0.08948 0.09623 Eigenvalues --- 0.10203 0.15143 0.15637 0.25225 0.31373 Eigenvalues --- 0.31748 0.33989 0.34306 0.38464 0.38899 Eigenvalues --- 0.38964 0.39078 0.41497 0.42061 0.46447 Eigenvalues --- 0.49040 0.91601 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R12 R10 1 0.61167 0.60332 0.22369 -0.17645 -0.17408 R3 D39 D37 D42 D4 1 -0.11437 -0.11335 0.10950 -0.10212 -0.09968 RFO step: Lambda0=1.043181291D-02 Lambda=-8.02844616D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.07064598 RMS(Int)= 0.00401202 Iteration 2 RMS(Cart)= 0.00394730 RMS(Int)= 0.00187832 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00187831 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00187831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10206 -0.00173 0.00000 -0.01457 -0.01457 2.08749 R2 2.10379 -0.00185 0.00000 -0.01349 -0.01349 2.09029 R3 2.49840 0.10475 0.00000 0.04321 0.04265 2.54105 R4 4.31740 -0.03710 0.00000 0.06249 0.06212 4.37952 R5 2.10545 -0.00186 0.00000 -0.01448 -0.01448 2.09097 R6 2.10638 -0.00194 0.00000 -0.01157 -0.01157 2.09481 R7 4.14340 -0.03589 0.00000 -0.01239 -0.01242 4.13098 R8 2.03965 0.00899 0.00000 0.01791 0.01791 2.05756 R9 2.79264 -0.06817 0.00000 -0.06568 -0.06509 2.72755 R10 2.67665 -0.02171 0.00000 -0.05136 -0.05090 2.62575 R11 2.03993 0.00909 0.00000 0.01826 0.01826 2.05819 R12 2.66785 -0.02041 0.00000 -0.05078 -0.05067 2.61718 R13 2.04327 0.01483 0.00000 0.01759 0.01759 2.06086 R14 2.04181 0.01442 0.00000 0.01768 0.01768 2.05949 R15 2.04040 0.01445 0.00000 0.01699 0.01699 2.05739 R16 2.04204 0.01496 0.00000 0.01761 0.01761 2.05965 A1 1.90362 0.00018 0.00000 0.04008 0.03264 1.93626 A2 1.98216 0.02091 0.00000 0.06277 0.06066 2.04282 A3 1.87999 -0.01039 0.00000 -0.05577 -0.05376 1.82623 A4 1.96328 0.01093 0.00000 0.04820 0.04465 2.00793 A5 1.86517 -0.01112 0.00000 -0.08436 -0.08222 1.78295 A6 1.86372 -0.01386 0.00000 -0.02775 -0.02999 1.83372 A7 1.97314 0.02167 0.00000 0.06795 0.06657 2.03971 A8 1.96256 0.01164 0.00000 0.04361 0.04248 2.00504 A9 1.93235 -0.01500 0.00000 0.00994 0.00818 1.94052 A10 1.89473 -0.00019 0.00000 0.03401 0.02510 1.91983 A11 1.83796 -0.01054 0.00000 -0.10029 -0.09871 1.73924 A12 1.85529 -0.01081 0.00000 -0.07230 -0.07154 1.78374 A13 2.12081 -0.01029 0.00000 -0.02379 -0.02438 2.09643 A14 2.10929 -0.00080 0.00000 0.00537 0.00482 2.11411 A15 2.04555 0.01113 0.00000 0.02310 0.02354 2.06909 A16 2.10211 -0.00925 0.00000 -0.01984 -0.02032 2.08179 A17 2.04169 0.01109 0.00000 0.02910 0.02915 2.07084 A18 2.11836 -0.00148 0.00000 -0.00006 -0.00063 2.11774 A19 1.67372 0.00494 0.00000 -0.01969 -0.02010 1.65362 A20 1.86633 -0.01376 0.00000 -0.03377 -0.03287 1.83346 A21 1.88838 -0.00875 0.00000 -0.07039 -0.07013 1.81824 A22 2.04662 0.00654 0.00000 0.03084 0.02924 2.07586 A23 2.03024 0.00034 0.00000 0.03412 0.03189 2.06213 A24 1.92703 0.00617 0.00000 0.02852 0.02469 1.95173 A25 1.67771 0.00645 0.00000 0.00872 0.00866 1.68637 A26 1.85869 -0.00951 0.00000 -0.10049 -0.10082 1.75787 A27 1.86575 -0.01425 0.00000 -0.03959 -0.03908 1.82667 A28 2.03892 -0.00016 0.00000 0.03824 0.03646 2.07538 A29 2.05075 0.00644 0.00000 0.02714 0.02607 2.07682 A30 1.93349 0.00606 0.00000 0.02986 0.02428 1.95777 D1 0.06887 -0.00005 0.00000 0.07774 0.07806 0.14693 D2 2.22213 0.02559 0.00000 0.20988 0.21315 2.43528 D3 -1.98858 0.00938 0.00000 0.15375 0.15550 -1.83308 D4 -2.10402 -0.02596 0.00000 -0.06611 -0.06961 -2.17363 D5 0.04924 -0.00032 0.00000 0.06603 0.06548 0.11472 D6 2.12171 -0.01653 0.00000 0.00990 0.00783 2.12954 D7 2.13842 -0.00990 0.00000 0.02694 0.02513 2.16355 D8 -1.99150 0.01574 0.00000 0.15908 0.16021 -1.83129 D9 0.08097 -0.00047 0.00000 0.10295 0.10256 0.18353 D10 3.09199 0.00098 0.00000 -0.08823 -0.08891 3.00308 D11 0.99174 0.00136 0.00000 -0.10334 -0.10316 0.88858 D12 -1.07594 0.00630 0.00000 -0.06723 -0.06916 -1.14510 D13 -1.14775 -0.00976 0.00000 -0.11299 -0.11253 -1.26029 D14 3.03518 -0.00938 0.00000 -0.12810 -0.12678 2.90841 D15 0.96750 -0.00444 0.00000 -0.09200 -0.09278 0.87472 D16 0.95694 -0.01020 0.00000 -0.11593 -0.11538 0.84157 D17 -1.14331 -0.00981 0.00000 -0.13103 -0.12962 -1.27293 D18 3.07220 -0.00488 0.00000 -0.09493 -0.09562 2.97658 D19 -1.09422 0.01023 0.00000 -0.07119 -0.07144 -1.16567 D20 3.07970 0.00521 0.00000 -0.08635 -0.08580 2.99390 D21 1.00390 0.01006 0.00000 -0.06430 -0.06443 0.93946 D22 3.05064 -0.00093 0.00000 -0.09652 -0.09533 2.95531 D23 0.94137 -0.00595 0.00000 -0.11168 -0.10969 0.83169 D24 -1.13443 -0.00110 0.00000 -0.08963 -0.08832 -1.22275 D25 1.04213 0.00878 0.00000 -0.05799 -0.06009 0.98205 D26 -1.06713 0.00376 0.00000 -0.07315 -0.07445 -1.14157 D27 3.14025 0.00861 0.00000 -0.05111 -0.05308 3.08718 D28 -0.05360 0.00122 0.00000 0.01840 0.01859 -0.03501 D29 -2.97932 -0.00046 0.00000 -0.02840 -0.02830 -3.00762 D30 2.95746 0.00157 0.00000 0.05933 0.05961 3.01707 D31 0.03174 -0.00011 0.00000 0.01253 0.01272 0.04446 D32 -2.13085 0.00946 0.00000 0.04580 0.04551 -2.08535 D33 -0.16744 -0.00156 0.00000 0.00447 0.00365 -0.16379 D34 2.16854 0.01663 0.00000 0.12798 0.12943 2.29797 D35 1.14036 0.00988 0.00000 0.00749 0.00635 1.14671 D36 3.10378 -0.00114 0.00000 -0.03385 -0.03551 3.06827 D37 -0.84343 0.01705 0.00000 0.08966 0.09027 -0.75316 D38 -1.13664 -0.00927 0.00000 0.00957 0.01112 -1.12552 D39 0.81774 -0.01661 0.00000 -0.09017 -0.09076 0.72699 D40 -3.10316 0.00142 0.00000 0.04174 0.04326 -3.05990 D41 2.22297 -0.00996 0.00000 -0.03514 -0.03429 2.18868 D42 -2.10583 -0.01730 0.00000 -0.13488 -0.13617 -2.24200 D43 0.25645 0.00072 0.00000 -0.00296 -0.00215 0.25430 Item Value Threshold Converged? Maximum Force 0.104752 0.000450 NO RMS Force 0.017718 0.000300 NO Maximum Displacement 0.239469 0.001800 NO RMS Displacement 0.070836 0.001200 NO Predicted change in Energy=-3.735518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668871 1.359899 -0.802820 2 1 0 -0.334755 1.692218 -1.801916 3 1 0 -0.871596 2.226081 -0.145425 4 6 0 0.021592 0.358922 -0.228855 5 1 0 0.954314 0.041719 -0.732585 6 1 0 0.200003 0.479021 0.858608 7 6 0 -2.100171 -1.091469 0.549878 8 1 0 -2.291766 -1.604244 1.491086 9 6 0 -2.965686 -0.019396 0.119967 10 1 0 -3.827767 0.246440 0.730202 11 6 0 -1.095111 -1.518629 -0.309231 12 1 0 -0.394394 -2.279835 0.035556 13 1 0 -1.337972 -1.639785 -1.364732 14 6 0 -2.794063 0.503526 -1.150934 15 1 0 -2.604832 -0.177384 -1.979113 16 1 0 -3.391730 1.363239 -1.453603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104654 0.000000 3 H 1.106136 1.821310 0.000000 4 C 1.344668 2.092650 2.071480 0.000000 5 H 2.092190 2.351450 2.906913 1.106495 0.000000 6 H 2.071529 2.972575 2.282242 1.108526 1.814418 7 C 3.144459 4.049265 3.605410 2.685505 3.501243 8 H 4.084353 5.053753 4.400732 3.487670 4.265084 9 C 2.833611 3.680361 3.081853 3.031276 4.012104 10 H 3.683554 4.550058 3.663966 3.968628 5.004993 11 C 2.951480 3.621573 3.754950 2.186020 2.610374 12 H 3.745114 4.376879 4.534728 2.684399 2.792609 13 H 3.124347 3.507110 4.080335 2.670854 2.912325 14 C 2.317542 2.808017 2.770221 2.966320 3.799817 15 H 2.737672 2.946194 3.484704 3.201426 3.777480 16 H 2.799552 3.094292 2.967642 3.762901 4.599389 6 7 8 9 10 6 H 0.000000 7 C 2.802241 0.000000 8 H 3.308918 1.088815 0.000000 9 C 3.288708 1.443358 2.201335 0.000000 10 H 4.036523 2.192512 2.522553 1.089146 0.000000 11 C 2.651749 1.389489 2.163436 2.435357 3.415158 12 H 2.939730 2.141592 2.484957 3.424654 4.318872 13 H 3.434813 2.132446 3.011093 2.734857 3.761073 14 C 3.606007 2.432747 3.416909 1.384952 2.161784 15 H 4.043590 2.736061 3.765132 2.135723 3.002596 16 H 4.362191 3.421645 4.322854 2.137596 2.491260 11 12 13 14 15 11 C 0.000000 12 H 1.090558 0.000000 13 H 1.089836 1.805771 0.000000 14 C 2.772005 3.861770 2.599941 0.000000 15 H 2.620439 3.655849 2.030029 1.088727 0.000000 16 H 3.858654 4.947081 3.639227 1.089918 1.808006 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 1.579800 -0.682912 -0.137851 2 1 0 2.261145 -1.069368 0.641047 3 1 0 1.724552 -1.222216 -1.092699 4 6 0 1.473295 0.652913 -0.249023 5 1 0 2.179361 1.262128 0.346510 6 1 0 1.429603 1.032296 -1.289690 7 6 0 -1.207020 0.752814 -0.382683 8 1 0 -1.855378 1.336518 -1.034174 9 6 0 -1.238369 -0.689319 -0.433205 10 1 0 -1.939192 -1.183660 -1.104556 11 6 0 -0.418215 1.366490 0.582650 12 1 0 -0.335092 2.453876 0.583001 13 1 0 -0.434915 0.961076 1.594135 14 6 0 -0.524172 -1.402664 0.515033 15 1 0 -0.541276 -1.065687 1.550156 16 1 0 -0.480722 -2.488897 0.436741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3703410 3.5146788 2.3783668 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5379503496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001501 -0.002745 -0.007709 Ang= -0.95 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) = 0.158029095253 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009094933 0.036390991 -0.018596815 2 1 -0.017452568 -0.005626181 -0.006933410 3 1 -0.022548960 -0.003397404 -0.003665408 4 6 0.039747763 -0.018987835 0.019909879 5 1 -0.009086774 -0.018798770 -0.003501511 6 1 -0.008591050 -0.016709545 0.002516585 7 6 -0.022411312 0.022251333 -0.031209270 8 1 0.005278617 0.006410870 0.010534194 9 6 0.021826849 -0.041672554 -0.009423194 10 1 0.004114000 0.011440404 0.010168941 11 6 -0.012675582 -0.001865302 0.022989948 12 1 0.009301544 0.000012971 0.004310337 13 1 0.009429497 0.014964621 -0.011457198 14 6 -0.009602414 0.003821442 0.021064437 15 1 0.020600992 0.001675042 -0.006311646 16 1 0.001164331 0.010089916 -0.000395868 ------------------------------------------------------------------- Cartesian Forces: Max 0.041672554 RMS 0.016382262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051122368 RMS 0.009785361 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 --- -0.14090 0.00009 0.00440 0.00957 0.01044 Eigenvalues --- 0.01522 0.01609 0.01932 0.02130 0.02776 Eigenvalues --- 0.03059 0.03166 0.03394 0.03539 0.04149 Eigenvalues --- 0.04269 0.04556 0.04577 0.04824 0.05863 Eigenvalues --- 0.06659 0.07095 0.07597 0.08930 0.09523 Eigenvalues --- 0.10068 0.14958 0.15608 0.25201 0.31372 Eigenvalues --- 0.31747 0.34002 0.34303 0.38450 0.38898 Eigenvalues --- 0.38963 0.39107 0.41496 0.42068 0.46425 Eigenvalues --- 0.49186 0.91403 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R12 R10 1 -0.61564 -0.60080 -0.22929 0.17697 0.16792 D39 R3 D37 D4 D42 1 0.11637 0.11344 -0.11099 0.10630 0.10276 RFO step: Lambda0=2.550896995D-03 Lambda=-4.78484722D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.05985451 RMS(Int)= 0.00339264 Iteration 2 RMS(Cart)= 0.00262451 RMS(Int)= 0.00202231 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00202231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00202231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08749 -0.00070 0.00000 -0.01057 -0.01057 2.07693 R2 2.09029 -0.00071 0.00000 -0.01008 -0.01008 2.08022 R3 2.54105 0.05112 0.00000 0.02152 0.02113 2.56219 R4 4.37952 -0.02316 0.00000 -0.07076 -0.07097 4.30854 R5 2.09097 -0.00068 0.00000 -0.01282 -0.01282 2.07816 R6 2.09481 -0.00072 0.00000 -0.00986 -0.00986 2.08495 R7 4.13098 -0.01919 0.00000 0.01083 0.01077 4.14175 R8 2.05756 0.00516 0.00000 0.01299 0.01299 2.07055 R9 2.72755 -0.03036 0.00000 -0.04082 -0.04042 2.68713 R10 2.62575 -0.00610 0.00000 -0.02663 -0.02637 2.59939 R11 2.05819 0.00523 0.00000 0.01293 0.01293 2.07111 R12 2.61718 -0.00561 0.00000 -0.02179 -0.02165 2.59553 R13 2.06086 0.00733 0.00000 0.00894 0.00894 2.06979 R14 2.05949 0.00733 0.00000 0.01015 0.01015 2.06965 R15 2.05739 0.00733 0.00000 0.01050 0.01050 2.06789 R16 2.05965 0.00743 0.00000 0.00930 0.00930 2.06895 A1 1.93626 0.00053 0.00000 0.03971 0.02910 1.96536 A2 2.04282 0.01112 0.00000 0.04654 0.04520 2.08802 A3 1.82623 -0.00909 0.00000 -0.09470 -0.09426 1.73197 A4 2.00793 0.00615 0.00000 0.04081 0.03919 2.04712 A5 1.78295 -0.01056 0.00000 -0.10495 -0.10438 1.67857 A6 1.83372 -0.00394 0.00000 0.02971 0.02938 1.86310 A7 2.03971 0.01268 0.00000 0.06191 0.05838 2.09810 A8 2.00504 0.00619 0.00000 0.03314 0.02945 2.03450 A9 1.94052 -0.00734 0.00000 -0.02045 -0.02064 1.91988 A10 1.91983 -0.00010 0.00000 0.03807 0.03086 1.95069 A11 1.73924 -0.00866 0.00000 -0.08165 -0.07957 1.65968 A12 1.78374 -0.00821 0.00000 -0.06773 -0.06667 1.71707 A13 2.09643 -0.00521 0.00000 -0.01334 -0.01400 2.08242 A14 2.11411 -0.00058 0.00000 -0.00316 -0.00382 2.11029 A15 2.06909 0.00602 0.00000 0.02130 0.02100 2.09009 A16 2.08179 -0.00443 0.00000 -0.00651 -0.00749 2.07430 A17 2.07084 0.00616 0.00000 0.02445 0.02363 2.09447 A18 2.11774 -0.00109 0.00000 -0.00598 -0.00700 2.11074 A19 1.65362 0.00194 0.00000 0.01273 0.01306 1.66668 A20 1.83346 -0.00767 0.00000 -0.03477 -0.03489 1.79856 A21 1.81824 -0.00903 0.00000 -0.11278 -0.11279 1.70545 A22 2.07586 0.00435 0.00000 0.02687 0.02562 2.10148 A23 2.06213 0.00156 0.00000 0.02996 0.02771 2.08983 A24 1.95173 0.00336 0.00000 0.02807 0.02231 1.97404 A25 1.68637 0.00349 0.00000 0.01537 0.01569 1.70207 A26 1.75787 -0.01012 0.00000 -0.11339 -0.11347 1.64439 A27 1.82667 -0.00803 0.00000 -0.03470 -0.03461 1.79206 A28 2.07538 0.00131 0.00000 0.02921 0.02699 2.10237 A29 2.07682 0.00414 0.00000 0.02438 0.02321 2.10004 A30 1.95777 0.00316 0.00000 0.02514 0.01955 1.97733 D1 0.14693 -0.00059 0.00000 -0.01064 -0.01123 0.13570 D2 2.43528 0.01934 0.00000 0.14921 0.15156 2.58684 D3 -1.83308 0.00774 0.00000 0.06981 0.07093 -1.76216 D4 -2.17363 -0.02079 0.00000 -0.17151 -0.17418 -2.34781 D5 0.11472 -0.00085 0.00000 -0.01165 -0.01139 0.10333 D6 2.12954 -0.01246 0.00000 -0.09105 -0.09202 2.03752 D7 2.16355 -0.00862 0.00000 -0.08285 -0.08449 2.07906 D8 -1.83129 0.01131 0.00000 0.07701 0.07830 -1.75299 D9 0.18353 -0.00029 0.00000 -0.00239 -0.00233 0.18120 D10 3.00308 0.00032 0.00000 -0.01357 -0.01590 2.98717 D11 0.88858 0.00047 0.00000 -0.02030 -0.02188 0.86671 D12 -1.14510 0.00368 0.00000 0.00806 0.00427 -1.14083 D13 -1.26029 -0.00657 0.00000 -0.04592 -0.04323 -1.30351 D14 2.90841 -0.00643 0.00000 -0.05265 -0.04920 2.85920 D15 0.87472 -0.00321 0.00000 -0.02428 -0.02306 0.85166 D16 0.84157 -0.00596 0.00000 -0.03442 -0.03423 0.80734 D17 -1.27293 -0.00582 0.00000 -0.04115 -0.04021 -1.31313 D18 2.97658 -0.00260 0.00000 -0.01278 -0.01406 2.96251 D19 -1.16567 0.00669 0.00000 0.03723 0.03713 -1.12854 D20 2.99390 0.00335 0.00000 0.01301 0.01448 3.00837 D21 0.93946 0.00680 0.00000 0.04563 0.04487 0.98433 D22 2.95531 0.00031 0.00000 0.02181 0.02196 2.97727 D23 0.83169 -0.00303 0.00000 -0.00241 -0.00069 0.83100 D24 -1.22275 0.00042 0.00000 0.03021 0.02970 -1.19305 D25 0.98205 0.00535 0.00000 0.02531 0.02440 1.00645 D26 -1.14157 0.00201 0.00000 0.00109 0.00175 -1.13982 D27 3.08718 0.00545 0.00000 0.03371 0.03214 3.11932 D28 -0.03501 0.00111 0.00000 0.00960 0.00980 -0.02521 D29 -3.00762 -0.00295 0.00000 -0.06801 -0.06796 -3.07558 D30 3.01707 0.00402 0.00000 0.06969 0.06983 3.08690 D31 0.04446 -0.00005 0.00000 -0.00793 -0.00793 0.03653 D32 -2.08535 0.00588 0.00000 0.04118 0.04090 -2.04444 D33 -0.16379 -0.00070 0.00000 0.01588 0.01531 -0.14848 D34 2.29797 0.01483 0.00000 0.15702 0.15813 2.45610 D35 1.14671 0.00319 0.00000 -0.01901 -0.01959 1.12712 D36 3.06827 -0.00339 0.00000 -0.04432 -0.04519 3.02308 D37 -0.75316 0.01214 0.00000 0.09683 0.09763 -0.65553 D38 -1.12552 -0.00227 0.00000 0.02604 0.02674 -1.09878 D39 0.72699 -0.01168 0.00000 -0.08980 -0.09055 0.63644 D40 -3.05990 0.00369 0.00000 0.04942 0.05013 -3.00977 D41 2.18868 -0.00610 0.00000 -0.05327 -0.05270 2.13598 D42 -2.24200 -0.01551 0.00000 -0.16911 -0.17000 -2.41199 D43 0.25430 -0.00014 0.00000 -0.02989 -0.02932 0.22499 Item Value Threshold Converged? Maximum Force 0.051122 0.000450 NO RMS Force 0.009785 0.000300 NO Maximum Displacement 0.229855 0.001800 NO RMS Displacement 0.059961 0.001200 NO Predicted change in Energy=-2.744275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686470 1.343287 -0.811328 2 1 0 -0.456389 1.652135 -1.840703 3 1 0 -0.986668 2.188425 -0.173058 4 6 0 0.034459 0.351947 -0.231809 5 1 0 0.923827 -0.052996 -0.736205 6 1 0 0.178775 0.420172 0.859891 7 6 0 -2.109644 -1.094576 0.532001 8 1 0 -2.293996 -1.573830 1.499920 9 6 0 -2.958103 -0.035746 0.106580 10 1 0 -3.794953 0.261833 0.748696 11 6 0 -1.093351 -1.526486 -0.288185 12 1 0 -0.366042 -2.262508 0.070908 13 1 0 -1.250884 -1.570950 -1.371093 14 6 0 -2.788697 0.522862 -1.136701 15 1 0 -2.501145 -0.099227 -1.989797 16 1 0 -3.353525 1.415980 -1.423035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099062 0.000000 3 H 1.100803 1.830257 0.000000 4 C 1.355852 2.126020 2.102095 0.000000 5 H 2.132675 2.456092 2.998515 1.099713 0.000000 6 H 2.096130 3.035518 2.356259 1.103309 1.823872 7 C 3.126201 3.988408 3.540661 2.696852 3.448938 8 H 4.054081 4.994338 4.320014 3.482701 4.203281 9 C 2.811512 3.591577 2.985245 3.036484 3.972400 10 H 3.642236 4.447914 3.528151 3.953973 4.956907 11 C 2.945306 3.594394 3.718225 2.191721 2.537892 12 H 3.725958 4.357390 4.500610 2.662219 2.682747 13 H 3.020708 3.352616 3.954490 2.578295 2.727019 14 C 2.279984 2.685245 2.636288 2.969554 3.778207 15 H 2.600515 2.696391 3.290521 3.118231 3.647474 16 H 2.737271 2.936599 2.785879 3.745614 4.574426 6 7 8 9 10 6 H 0.000000 7 C 2.763844 0.000000 8 H 3.240413 1.095690 0.000000 9 C 3.258119 1.421966 2.179022 0.000000 10 H 3.978435 2.174183 2.487342 1.095986 0.000000 11 C 2.593426 1.375537 2.154323 2.419803 3.401744 12 H 2.848875 2.148678 2.496670 3.417385 4.311511 13 H 3.314480 2.141534 3.054637 2.730378 3.784823 14 C 3.578102 2.421113 3.404793 1.373495 2.153000 15 H 3.946196 2.739244 3.794138 2.146540 3.050187 16 H 4.322098 3.416475 4.313378 2.145598 2.498666 11 12 13 14 15 11 C 0.000000 12 H 1.095287 0.000000 13 H 1.095209 1.827721 0.000000 14 C 2.791775 3.884053 2.608421 0.000000 15 H 2.629532 3.672187 2.027786 1.094282 0.000000 16 H 3.879998 4.968722 3.653156 1.094842 1.828557 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 1.561283 -0.678066 -0.152384 2 1 0 2.168844 -1.114527 0.652792 3 1 0 1.606895 -1.264986 -1.082551 4 6 0 1.474431 0.669759 -0.271369 5 1 0 2.106085 1.321918 0.349172 6 1 0 1.354579 1.068235 -1.293202 7 6 0 -1.220586 0.734968 -0.346475 8 1 0 -1.866142 1.303522 -1.025106 9 6 0 -1.239754 -0.686050 -0.394725 10 1 0 -1.920258 -1.182218 -1.096092 11 6 0 -0.421479 1.376109 0.571386 12 1 0 -0.312608 2.465683 0.546286 13 1 0 -0.301925 0.955277 1.575424 14 6 0 -0.495364 -1.413806 0.501233 15 1 0 -0.379184 -1.070609 1.533789 16 1 0 -0.407479 -2.499783 0.393489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3740914 3.5970830 2.3925248 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 141.0123292726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000122 -0.008662 -0.002971 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.130523006433 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 0.003376092 0.018522454 -0.007346365 2 1 -0.011115486 -0.005644407 -0.005055822 3 1 -0.015771908 -0.003330293 -0.001438703 4 6 0.023859966 0.001483951 0.010002881 5 1 -0.007167863 -0.012648834 -0.004682012 6 1 -0.006008189 -0.011079599 0.002337206 7 6 -0.011163425 0.003796583 -0.013270051 8 1 0.004842875 0.005803111 0.006419251 9 6 0.002124522 -0.019670741 -0.007531652 10 1 0.005067824 0.008461255 0.006662779 11 6 -0.006167180 -0.008963296 0.010313627 12 1 0.004000794 0.000840971 0.002702284 13 1 0.008105144 0.010933750 -0.004956333 14 6 -0.009030084 0.003483912 0.007060893 15 1 0.014158306 0.003514284 -0.001932455 16 1 0.000888611 0.004496896 0.000714472 ------------------------------------------------------------------- Cartesian Forces: Max 0.023859966 RMS 0.008855302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023058971 RMS 0.005178923 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 --- -0.14107 0.00010 0.00468 0.00980 0.01045 Eigenvalues --- 0.01548 0.01720 0.01918 0.02124 0.02768 Eigenvalues --- 0.03082 0.03139 0.03322 0.03437 0.04079 Eigenvalues --- 0.04174 0.04546 0.04611 0.04750 0.05791 Eigenvalues --- 0.06648 0.06770 0.07548 0.08879 0.09323 Eigenvalues --- 0.09891 0.14739 0.15576 0.25199 0.31372 Eigenvalues --- 0.31746 0.34021 0.34299 0.38430 0.38894 Eigenvalues --- 0.38962 0.39105 0.41495 0.42058 0.46394 Eigenvalues --- 0.49195 0.91094 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R12 R10 1 -0.61259 -0.59967 -0.23348 0.17537 0.16576 D39 D37 D4 R3 D42 1 0.11989 -0.11460 0.11322 0.11243 0.10706 RFO step: Lambda0=1.305866903D-04 Lambda=-2.63414087D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.06579165 RMS(Int)= 0.00301992 Iteration 2 RMS(Cart)= 0.00238496 RMS(Int)= 0.00170565 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00170564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07693 0.00082 0.00000 -0.00242 -0.00242 2.07450 R2 2.08022 0.00091 0.00000 -0.00234 -0.00234 2.07788 R3 2.56219 0.02306 0.00000 0.01794 0.01784 2.58003 R4 4.30854 -0.01170 0.00000 -0.13597 -0.13613 4.17242 R5 2.07816 0.00101 0.00000 -0.00280 -0.00280 2.07536 R6 2.08495 0.00084 0.00000 -0.00355 -0.00355 2.08140 R7 4.14175 -0.00739 0.00000 -0.02563 -0.02554 4.11621 R8 2.07055 0.00232 0.00000 0.00686 0.00686 2.07741 R9 2.68713 -0.00670 0.00000 -0.00323 -0.00314 2.68399 R10 2.59939 0.00026 0.00000 -0.00137 -0.00130 2.59809 R11 2.07111 0.00233 0.00000 0.00679 0.00679 2.07790 R12 2.59553 -0.00041 0.00000 0.00132 0.00135 2.59688 R13 2.06979 0.00298 0.00000 0.00331 0.00331 2.07310 R14 2.06965 0.00329 0.00000 0.00638 0.00638 2.07602 R15 2.06789 0.00323 0.00000 0.00686 0.00686 2.07475 R16 2.06895 0.00302 0.00000 0.00405 0.00405 2.07300 A1 1.96536 0.00008 0.00000 0.02984 0.01984 1.98519 A2 2.08802 0.00523 0.00000 0.03075 0.02955 2.11758 A3 1.73197 -0.00674 0.00000 -0.09529 -0.09456 1.63742 A4 2.04712 0.00333 0.00000 0.03343 0.03239 2.07951 A5 1.67857 -0.00805 0.00000 -0.10670 -0.10599 1.57257 A6 1.86310 0.00017 0.00000 0.04329 0.04291 1.90601 A7 2.09810 0.00592 0.00000 0.03585 0.03243 2.13053 A8 2.03450 0.00315 0.00000 0.02820 0.02514 2.05963 A9 1.91988 -0.00279 0.00000 -0.01583 -0.01580 1.90409 A10 1.95069 0.00003 0.00000 0.03369 0.02793 1.97862 A11 1.65968 -0.00596 0.00000 -0.07428 -0.07302 1.58666 A12 1.71707 -0.00577 0.00000 -0.06231 -0.06137 1.65570 A13 2.08242 -0.00238 0.00000 -0.00905 -0.00974 2.07268 A14 2.11029 -0.00034 0.00000 -0.00473 -0.00542 2.10487 A15 2.09009 0.00281 0.00000 0.01560 0.01483 2.10492 A16 2.07430 -0.00203 0.00000 -0.00549 -0.00667 2.06762 A17 2.09447 0.00305 0.00000 0.01966 0.01837 2.11284 A18 2.11074 -0.00067 0.00000 -0.00683 -0.00802 2.10272 A19 1.66668 0.00065 0.00000 0.01806 0.01789 1.68457 A20 1.79856 -0.00343 0.00000 -0.01507 -0.01496 1.78360 A21 1.70545 -0.00715 0.00000 -0.11496 -0.11497 1.59047 A22 2.10148 0.00231 0.00000 0.01551 0.01461 2.11609 A23 2.08983 0.00116 0.00000 0.01506 0.01333 2.10316 A24 1.97404 0.00143 0.00000 0.02409 0.02048 1.99452 A25 1.70207 0.00143 0.00000 0.02489 0.02471 1.72678 A26 1.64439 -0.00765 0.00000 -0.11378 -0.11395 1.53045 A27 1.79206 -0.00351 0.00000 -0.01506 -0.01472 1.77734 A28 2.10237 0.00114 0.00000 0.01468 0.01350 2.11587 A29 2.10004 0.00196 0.00000 0.01019 0.00941 2.10944 A30 1.97733 0.00136 0.00000 0.02244 0.01911 1.99644 D1 0.13570 -0.00069 0.00000 -0.01403 -0.01448 0.12122 D2 2.58684 0.01297 0.00000 0.14579 0.14714 2.73397 D3 -1.76216 0.00565 0.00000 0.07300 0.07358 -1.68858 D4 -2.34781 -0.01443 0.00000 -0.17433 -0.17584 -2.52365 D5 0.10333 -0.00077 0.00000 -0.01451 -0.01423 0.08910 D6 2.03752 -0.00810 0.00000 -0.08729 -0.08779 1.94973 D7 2.07906 -0.00628 0.00000 -0.08706 -0.08803 1.99102 D8 -1.75299 0.00738 0.00000 0.07276 0.07358 -1.67941 D9 0.18120 0.00005 0.00000 -0.00002 0.00002 0.18122 D10 2.98717 -0.00041 0.00000 -0.03014 -0.03272 2.95445 D11 0.86671 -0.00028 0.00000 -0.02656 -0.02864 0.83806 D12 -1.14083 0.00112 0.00000 -0.01497 -0.01848 -1.15931 D13 -1.30351 -0.00344 0.00000 -0.04181 -0.03892 -1.34243 D14 2.85920 -0.00331 0.00000 -0.03823 -0.03484 2.82436 D15 0.85166 -0.00191 0.00000 -0.02665 -0.02467 0.82699 D16 0.80734 -0.00311 0.00000 -0.03652 -0.03635 0.77099 D17 -1.31313 -0.00298 0.00000 -0.03294 -0.03227 -1.34540 D18 2.96251 -0.00158 0.00000 -0.02135 -0.02210 2.94041 D19 -1.12854 0.00381 0.00000 0.04022 0.04008 -1.08846 D20 3.00837 0.00205 0.00000 0.02165 0.02264 3.03101 D21 0.98433 0.00376 0.00000 0.03731 0.03694 1.02127 D22 2.97727 0.00118 0.00000 0.04315 0.04326 3.02053 D23 0.83100 -0.00058 0.00000 0.02458 0.02582 0.85681 D24 -1.19305 0.00112 0.00000 0.04025 0.04012 -1.15292 D25 1.00645 0.00324 0.00000 0.03327 0.03237 1.03882 D26 -1.13982 0.00149 0.00000 0.01470 0.01493 -1.12489 D27 3.11932 0.00319 0.00000 0.03037 0.02923 -3.13463 D28 -0.02521 0.00077 0.00000 0.01000 0.01021 -0.01500 D29 -3.07558 -0.00348 0.00000 -0.08032 -0.08034 3.12727 D30 3.08690 0.00399 0.00000 0.07970 0.08003 -3.11626 D31 0.03653 -0.00026 0.00000 -0.01062 -0.01053 0.02600 D32 -2.04444 0.00323 0.00000 0.03502 0.03477 -2.00967 D33 -0.14848 0.00023 0.00000 0.03339 0.03318 -0.11530 D34 2.45610 0.01096 0.00000 0.15558 0.15619 2.61229 D35 1.12712 -0.00001 0.00000 -0.03575 -0.03627 1.09084 D36 3.02308 -0.00301 0.00000 -0.03738 -0.03786 2.98522 D37 -0.65553 0.00772 0.00000 0.08480 0.08515 -0.57038 D38 -1.09878 0.00065 0.00000 0.04149 0.04223 -1.05655 D39 0.63644 -0.00725 0.00000 -0.07433 -0.07457 0.56186 D40 -3.00977 0.00326 0.00000 0.03956 0.03996 -2.96981 D41 2.13598 -0.00363 0.00000 -0.05086 -0.05025 2.08573 D42 -2.41199 -0.01153 0.00000 -0.16668 -0.16705 -2.57904 D43 0.22499 -0.00102 0.00000 -0.05279 -0.05252 0.17247 Item Value Threshold Converged? Maximum Force 0.023059 0.000450 NO RMS Force 0.005179 0.000300 NO Maximum Displacement 0.238623 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-1.631000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718012 1.315565 -0.821949 2 1 0 -0.582663 1.588631 -1.876575 3 1 0 -1.109397 2.133228 -0.199626 4 6 0 0.037453 0.339174 -0.238886 5 1 0 0.881116 -0.133992 -0.758945 6 1 0 0.156225 0.361584 0.855890 7 6 0 -2.118651 -1.106529 0.520023 8 1 0 -2.294993 -1.554518 1.508311 9 6 0 -2.958928 -0.044711 0.091367 10 1 0 -3.768714 0.284743 0.758285 11 6 0 -1.074470 -1.533654 -0.265761 12 1 0 -0.333258 -2.248625 0.112277 13 1 0 -1.150096 -1.498176 -1.361165 14 6 0 -2.770258 0.560719 -1.127778 15 1 0 -2.387340 -0.001684 -1.989456 16 1 0 -3.310820 1.478567 -1.389929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097779 0.000000 3 H 1.099565 1.840162 0.000000 4 C 1.365294 2.151211 2.129656 0.000000 5 H 2.159258 2.521740 3.068431 1.098232 0.000000 6 H 2.118848 3.085120 2.419636 1.101428 1.838139 7 C 3.103098 3.920054 3.468791 2.704586 3.402967 8 H 4.019249 4.926349 4.233457 3.475497 4.152832 9 C 2.776005 3.491023 2.872083 3.038871 3.934074 10 H 3.586993 4.335151 3.377345 3.935000 4.908996 11 C 2.924800 3.547571 3.667645 2.178206 2.454913 12 H 3.704627 4.329234 4.460977 2.637698 2.589479 13 H 2.897342 3.180567 3.812864 2.458788 2.519819 14 C 2.207948 2.530389 2.468342 2.953379 3.735129 15 H 2.425875 2.408049 3.065041 3.010033 3.494920 16 H 2.659290 2.773406 2.586826 3.719415 4.535506 6 7 8 9 10 6 H 0.000000 7 C 2.728227 0.000000 8 H 3.178926 1.099320 0.000000 9 C 3.233227 1.420306 2.174410 0.000000 10 H 3.926905 2.171432 2.473313 1.099579 0.000000 11 C 2.522824 1.374848 2.153473 2.428101 3.407961 12 H 2.757851 2.158302 2.505813 3.428093 4.317134 13 H 3.174983 2.151826 3.089961 2.737569 3.811566 14 C 3.541031 2.433013 3.413074 1.374211 2.151817 15 H 3.833756 2.755061 3.828080 2.158330 3.088740 16 H 4.279224 3.428105 4.316400 2.153704 2.499941 11 12 13 14 15 11 C 0.000000 12 H 1.097037 0.000000 13 H 1.098585 1.844296 0.000000 14 C 2.829341 3.920347 2.630293 0.000000 15 H 2.653617 3.699362 2.040836 1.097912 0.000000 16 H 3.916439 5.001446 3.678391 1.096985 1.844828 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 1.532167 -0.657161 -0.170755 2 1 0 2.078912 -1.121002 0.660534 3 1 0 1.480807 -1.285031 -1.071967 4 6 0 1.455176 0.699781 -0.300410 5 1 0 2.023082 1.380635 0.347692 6 1 0 1.257667 1.113289 -1.301981 7 6 0 -1.249380 0.711992 -0.303534 8 1 0 -1.903484 1.257285 -0.998738 9 6 0 -1.237748 -0.707586 -0.347481 10 1 0 -1.895810 -1.215058 -1.067550 11 6 0 -0.422694 1.392344 0.558974 12 1 0 -0.315066 2.482641 0.502771 13 1 0 -0.159715 0.962212 1.535046 14 6 0 -0.425867 -1.436113 0.488315 15 1 0 -0.178988 -1.078168 1.496450 16 1 0 -0.297333 -2.516350 0.347095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3497963 3.7172124 2.4082278 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 141.5011366296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.000979 -0.012589 -0.008622 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115193309868 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 0.009638660 0.009117561 -0.000124800 2 1 -0.004174935 -0.003951587 -0.002392446 3 1 -0.007239183 -0.002228539 -0.000070125 4 6 0.012063258 0.010087938 0.003794492 5 1 -0.004907106 -0.005897507 -0.003750279 6 1 -0.002810513 -0.005718872 0.000959886 7 6 -0.005907881 0.001760382 -0.010560182 8 1 0.003156306 0.004401318 0.002908639 9 6 0.000916432 -0.012133990 -0.007239377 10 1 0.004445041 0.004734252 0.003655732 11 6 -0.008599630 -0.005876726 0.005913465 12 1 0.000618498 0.000493039 0.001653253 13 1 0.004851038 0.005194567 -0.001215280 14 6 -0.007754066 -0.003130666 0.005990631 15 1 0.005857497 0.002131667 -0.000234785 16 1 -0.000153415 0.001017162 0.000711175 ------------------------------------------------------------------- Cartesian Forces: Max 0.012133990 RMS 0.005471065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008192991 RMS 0.002378064 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 --- -0.14064 -0.00010 0.00517 0.00966 0.01053 Eigenvalues --- 0.01547 0.01710 0.01910 0.02119 0.02765 Eigenvalues --- 0.03068 0.03113 0.03293 0.03432 0.04058 Eigenvalues --- 0.04337 0.04538 0.04673 0.04850 0.05714 Eigenvalues --- 0.06627 0.07040 0.07513 0.08728 0.09057 Eigenvalues --- 0.09668 0.14490 0.15538 0.25150 0.31372 Eigenvalues --- 0.31746 0.34028 0.34295 0.38402 0.38895 Eigenvalues --- 0.38960 0.39102 0.41493 0.42065 0.46354 Eigenvalues --- 0.49372 0.91000 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R12 R10 1 -0.60628 -0.57602 -0.23649 0.17236 0.16363 D4 D42 D39 D37 D2 1 0.13872 0.13151 0.13005 -0.12669 -0.12517 RFO step: Lambda0=3.721756109D-04 Lambda=-7.92467134D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.09394716 RMS(Int)= 0.00993004 Iteration 2 RMS(Cart)= 0.00900073 RMS(Int)= 0.00190710 Iteration 3 RMS(Cart)= 0.00008815 RMS(Int)= 0.00190478 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00190478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 0.00080 0.00000 -0.00156 -0.00156 2.07294 R2 2.07788 0.00088 0.00000 -0.00078 -0.00078 2.07709 R3 2.58003 0.00395 0.00000 0.01406 0.01367 2.59370 R4 4.17242 0.00105 0.00000 0.01162 0.01277 4.18519 R5 2.07536 0.00055 0.00000 0.00270 0.00270 2.07805 R6 2.08140 0.00053 0.00000 -0.00449 -0.00449 2.07691 R7 4.11621 0.00140 0.00000 -0.17746 -0.17890 3.93732 R8 2.07741 0.00031 0.00000 0.00478 0.00478 2.08220 R9 2.68399 -0.00819 0.00000 -0.09702 -0.09663 2.58736 R10 2.59809 -0.00433 0.00000 0.00806 0.00918 2.60727 R11 2.07790 0.00036 0.00000 0.00451 0.00451 2.08241 R12 2.59688 -0.00507 0.00000 -0.00883 -0.00963 2.58725 R13 2.07310 0.00067 0.00000 0.00238 0.00238 2.07548 R14 2.07602 0.00105 0.00000 0.00304 0.00304 2.07907 R15 2.07475 0.00114 0.00000 0.00336 0.00336 2.07811 R16 2.07300 0.00076 0.00000 0.00004 0.00004 2.07304 A1 1.98519 0.00012 0.00000 0.03887 0.03782 2.02302 A2 2.11758 0.00161 0.00000 -0.00891 -0.00917 2.10840 A3 1.63742 -0.00218 0.00000 -0.05866 -0.05771 1.57971 A4 2.07951 0.00116 0.00000 0.00063 0.00039 2.07990 A5 1.57257 -0.00274 0.00000 -0.00493 -0.00181 1.57076 A6 1.90601 -0.00137 0.00000 0.00403 -0.00136 1.90465 A7 2.13053 0.00162 0.00000 -0.02401 -0.02474 2.10579 A8 2.05963 0.00152 0.00000 0.03043 0.03209 2.09172 A9 1.90409 -0.00170 0.00000 0.02541 0.01784 1.92193 A10 1.97862 0.00019 0.00000 0.02774 0.02534 2.00396 A11 1.58666 -0.00232 0.00000 -0.03790 -0.03370 1.55296 A12 1.65570 -0.00277 0.00000 -0.05782 -0.05557 1.60013 A13 2.07268 -0.00136 0.00000 0.00665 0.00409 2.07677 A14 2.10487 -0.00015 0.00000 -0.03941 -0.04095 2.06392 A15 2.10492 0.00145 0.00000 0.02895 0.02788 2.13280 A16 2.06762 -0.00100 0.00000 0.01662 0.01494 2.08256 A17 2.11284 0.00113 0.00000 0.00930 0.00606 2.11890 A18 2.10272 -0.00013 0.00000 -0.02584 -0.02751 2.07520 A19 1.68457 0.00111 0.00000 0.10532 0.10171 1.78629 A20 1.78360 -0.00197 0.00000 -0.01482 -0.01083 1.77277 A21 1.59047 -0.00335 0.00000 -0.09960 -0.10153 1.48895 A22 2.11609 0.00061 0.00000 -0.02371 -0.02505 2.09104 A23 2.10316 0.00051 0.00000 0.02781 0.03176 2.13492 A24 1.99452 0.00047 0.00000 -0.00286 -0.00487 1.98965 A25 1.72678 0.00132 0.00000 0.00713 0.00393 1.73071 A26 1.53045 -0.00290 0.00000 -0.03694 -0.03602 1.49443 A27 1.77734 -0.00183 0.00000 0.00250 0.00398 1.78132 A28 2.11587 0.00024 0.00000 0.00167 0.00124 2.11711 A29 2.10944 0.00053 0.00000 0.00124 0.00192 2.11136 A30 1.99644 0.00042 0.00000 0.00667 0.00635 2.00279 D1 0.12122 -0.00075 0.00000 -0.12899 -0.12941 -0.00819 D2 2.73397 0.00642 0.00000 -0.04710 -0.04561 2.68836 D3 -1.68858 0.00264 0.00000 -0.08660 -0.08668 -1.77526 D4 -2.52365 -0.00742 0.00000 -0.21007 -0.21183 -2.73548 D5 0.08910 -0.00025 0.00000 -0.12817 -0.12803 -0.03892 D6 1.94973 -0.00403 0.00000 -0.16768 -0.16910 1.78064 D7 1.99102 -0.00370 0.00000 -0.20684 -0.20890 1.78212 D8 -1.67941 0.00347 0.00000 -0.12494 -0.12510 -1.80451 D9 0.18122 -0.00031 0.00000 -0.16445 -0.16617 0.01505 D10 2.95445 -0.00102 0.00000 0.06544 0.06521 3.01966 D11 0.83806 -0.00086 0.00000 0.06930 0.06927 0.90734 D12 -1.15931 -0.00058 0.00000 0.07018 0.07007 -1.08925 D13 -1.34243 -0.00117 0.00000 0.10221 0.10194 -1.24048 D14 2.82436 -0.00101 0.00000 0.10607 0.10601 2.93037 D15 0.82699 -0.00073 0.00000 0.10695 0.10680 0.93379 D16 0.77099 -0.00133 0.00000 0.10173 0.10135 0.87234 D17 -1.34540 -0.00117 0.00000 0.10559 0.10541 -1.23999 D18 2.94041 -0.00089 0.00000 0.10647 0.10620 3.04661 D19 -1.08846 0.00165 0.00000 0.20070 0.20036 -0.88811 D20 3.03101 0.00119 0.00000 0.19452 0.19376 -3.05842 D21 1.02127 0.00178 0.00000 0.22399 0.22146 1.24272 D22 3.02053 0.00132 0.00000 0.23665 0.23745 -3.02521 D23 0.85681 0.00086 0.00000 0.23046 0.23085 1.08766 D24 -1.15292 0.00145 0.00000 0.25993 0.25855 -0.89438 D25 1.03882 0.00151 0.00000 0.21569 0.21550 1.25432 D26 -1.12489 0.00105 0.00000 0.20951 0.20890 -0.91599 D27 -3.13463 0.00164 0.00000 0.23898 0.23660 -2.89803 D28 -0.01500 0.00058 0.00000 0.03724 0.03586 0.02086 D29 3.12727 -0.00203 0.00000 -0.08404 -0.08867 3.03860 D30 -3.11626 0.00254 0.00000 0.14598 0.14734 -2.96892 D31 0.02600 -0.00007 0.00000 0.02469 0.02282 0.04882 D32 -2.00967 0.00258 0.00000 0.04682 0.04359 -1.96608 D33 -0.11530 0.00113 0.00000 0.09258 0.09050 -0.02480 D34 2.61229 0.00575 0.00000 0.09556 0.09455 2.70684 D35 1.09084 0.00055 0.00000 -0.06282 -0.06607 1.02477 D36 2.98522 -0.00089 0.00000 -0.01706 -0.01917 2.96605 D37 -0.57038 0.00373 0.00000 -0.01408 -0.01511 -0.58549 D38 -1.05655 -0.00026 0.00000 0.03358 0.03422 -1.02233 D39 0.56186 -0.00284 0.00000 -0.00548 -0.00578 0.55609 D40 -2.96981 0.00086 0.00000 0.02513 0.02585 -2.94396 D41 2.08573 -0.00293 0.00000 -0.09015 -0.08981 1.99592 D42 -2.57904 -0.00551 0.00000 -0.12921 -0.12981 -2.70885 D43 0.17247 -0.00181 0.00000 -0.09860 -0.09818 0.07429 Item Value Threshold Converged? Maximum Force 0.008193 0.000450 NO RMS Force 0.002378 0.000300 NO Maximum Displacement 0.382332 0.001800 NO RMS Displacement 0.098543 0.001200 NO Predicted change in Energy=-6.374355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733748 1.317360 -0.768677 2 1 0 -0.655466 1.652974 -1.810091 3 1 0 -1.142579 2.049121 -0.057682 4 6 0 0.052305 0.295064 -0.298714 5 1 0 0.769538 -0.210754 -0.961266 6 1 0 0.294463 0.239045 0.771865 7 6 0 -2.174370 -1.080110 0.491796 8 1 0 -2.331221 -1.490801 1.502146 9 6 0 -2.997699 -0.080892 0.046467 10 1 0 -3.786036 0.305746 0.712322 11 6 0 -1.049309 -1.470930 -0.204685 12 1 0 -0.328570 -2.155598 0.262236 13 1 0 -1.001999 -1.452837 -1.303714 14 6 0 -2.774972 0.547123 -1.149551 15 1 0 -2.324299 0.014286 -1.999428 16 1 0 -3.318843 1.461524 -1.416941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096954 0.000000 3 H 1.099150 1.861491 0.000000 4 C 1.372529 2.151540 2.136015 0.000000 5 H 2.152230 2.494919 3.095107 1.099659 0.000000 6 H 2.143188 3.093228 2.455527 1.099053 1.852501 7 C 3.067906 3.882719 3.340450 2.733879 3.396140 8 H 3.948965 4.864401 4.046848 3.480461 4.161926 9 C 2.782991 3.455308 2.826530 3.092413 3.901854 10 H 3.540223 4.240054 3.258854 3.969278 4.880668 11 C 2.862207 3.534292 3.524354 2.083538 2.338517 12 H 3.645324 4.348175 4.294720 2.542730 2.546609 13 H 2.834116 3.165843 3.719686 2.275245 2.190521 14 C 2.214707 2.480227 2.472425 2.963268 3.629515 15 H 2.396372 2.346519 3.050802 2.935901 3.271124 16 H 2.669035 2.699037 2.632296 3.738409 4.440610 6 7 8 9 10 6 H 0.000000 7 C 2.813139 0.000000 8 H 3.227987 1.101851 0.000000 9 C 3.386281 1.369170 2.133316 0.000000 10 H 4.081479 2.136983 2.442926 1.101965 0.000000 11 C 2.383986 1.379706 2.134705 2.406555 3.389270 12 H 2.526303 2.148569 2.447437 3.387508 4.267887 13 H 2.975115 2.176519 3.105016 2.772731 3.861072 14 C 3.634307 2.388019 3.373655 1.369113 2.132389 15 H 3.819490 2.725139 3.811346 2.155972 3.094384 16 H 4.397876 3.378313 4.267632 2.150289 2.467357 11 12 13 14 15 11 C 0.000000 12 H 1.098294 0.000000 13 H 1.100195 1.843794 0.000000 14 C 2.818373 3.909313 2.677133 0.000000 15 H 2.655668 3.715704 2.094026 1.099688 0.000000 16 H 3.901235 4.984470 3.724793 1.097006 1.850110 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 1.333590 -0.952670 -0.250595 2 1 0 1.741014 -1.607780 0.529242 3 1 0 1.075024 -1.440576 -1.200974 4 6 0 1.586664 0.396269 -0.238278 5 1 0 2.196724 0.844986 0.559049 6 1 0 1.564864 0.965489 -1.178188 7 6 0 -1.096426 0.919971 -0.267576 8 1 0 -1.595765 1.592035 -0.983863 9 6 0 -1.396804 -0.415645 -0.290559 10 1 0 -2.114871 -0.794539 -1.035639 11 6 0 -0.066853 1.428961 0.496949 12 1 0 0.247973 2.472654 0.363389 13 1 0 0.210914 0.998918 1.470775 14 6 0 -0.721292 -1.312375 0.493043 15 1 0 -0.324728 -1.025430 1.477783 16 1 0 -0.834428 -2.392818 0.340522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762352 3.7555102 2.4186468 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 142.1534547064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994100 -0.004683 -0.007602 0.108101 Ang= -12.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114061904316 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.000614134 0.003763027 0.002368304 2 1 -0.002948617 -0.001131059 -0.001280047 3 1 -0.002745108 0.000131160 -0.001602371 4 6 0.006549859 0.004346958 0.002003952 5 1 0.001920977 0.000960267 -0.001172839 6 1 -0.000273993 -0.000766744 0.001526523 7 6 0.023485310 -0.030017869 0.014293745 8 1 -0.000033374 0.000688218 0.002337055 9 6 -0.024666608 0.023885277 -0.008572766 10 1 0.000106359 0.000978199 0.002490997 11 6 -0.001847753 -0.008010084 -0.001219416 12 1 0.000489036 -0.000827077 0.000914225 13 1 -0.003269848 -0.002027848 -0.001548074 14 6 0.001041683 0.006184664 -0.010366982 15 1 0.001625189 0.001065088 -0.000367861 16 1 -0.000047246 0.000777822 0.000195555 ------------------------------------------------------------------- Cartesian Forces: Max 0.030017869 RMS 0.008264576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040146803 RMS 0.004883585 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 --- -0.13962 -0.00644 0.00782 0.01010 0.01228 Eigenvalues --- 0.01556 0.01741 0.01895 0.02111 0.02739 Eigenvalues --- 0.03080 0.03136 0.03255 0.03467 0.04112 Eigenvalues --- 0.04315 0.04532 0.04707 0.04952 0.05675 Eigenvalues --- 0.06623 0.06941 0.07518 0.08550 0.08918 Eigenvalues --- 0.09407 0.14432 0.15502 0.25976 0.31371 Eigenvalues --- 0.31745 0.34028 0.34294 0.38398 0.38899 Eigenvalues --- 0.38958 0.39154 0.41495 0.42123 0.46342 Eigenvalues --- 0.49966 0.91071 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R12 R10 1 -0.59253 -0.57887 -0.22774 0.16776 0.16743 D4 D42 D34 D39 D37 1 0.15597 0.14143 -0.13402 0.12824 -0.12518 RFO step: Lambda0=1.164077665D-03 Lambda=-1.22330476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.06220196 RMS(Int)= 0.00478589 Iteration 2 RMS(Cart)= 0.00677251 RMS(Int)= 0.00080977 Iteration 3 RMS(Cart)= 0.00001346 RMS(Int)= 0.00080973 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07294 0.00066 0.00000 0.00341 0.00341 2.07635 R2 2.07709 0.00007 0.00000 -0.00133 -0.00133 2.07576 R3 2.59370 0.00772 0.00000 0.00638 0.00694 2.60065 R4 4.18519 -0.00172 0.00000 -0.23853 -0.23833 3.94686 R5 2.07805 0.00152 0.00000 0.00288 0.00288 2.08094 R6 2.07691 0.00147 0.00000 -0.00100 -0.00100 2.07591 R7 3.93732 0.01116 0.00000 0.09956 0.09983 4.03714 R8 2.08220 0.00189 0.00000 -0.00116 -0.00116 2.08103 R9 2.58736 0.04015 0.00000 0.06565 0.06503 2.65238 R10 2.60727 0.00102 0.00000 -0.00651 -0.00600 2.60127 R11 2.08241 0.00177 0.00000 -0.00172 -0.00172 2.08069 R12 2.58725 0.00953 0.00000 0.02224 0.02109 2.60834 R13 2.07548 0.00123 0.00000 0.00189 0.00189 2.07736 R14 2.07907 0.00137 0.00000 0.00204 0.00204 2.08111 R15 2.07811 0.00043 0.00000 0.00064 0.00064 2.07875 R16 2.07304 0.00062 0.00000 0.00165 0.00165 2.07469 A1 2.02302 -0.00068 0.00000 -0.00447 -0.00472 2.01829 A2 2.10840 -0.00026 0.00000 -0.01505 -0.01440 2.09400 A3 1.57971 -0.00431 0.00000 -0.04643 -0.04610 1.53361 A4 2.07990 0.00150 0.00000 0.01520 0.01485 2.09475 A5 1.57076 -0.00341 0.00000 0.00109 0.00134 1.57210 A6 1.90465 0.00580 0.00000 0.05306 0.05141 1.95607 A7 2.10579 -0.00187 0.00000 -0.02311 -0.02386 2.08193 A8 2.09172 0.00116 0.00000 0.00577 0.00679 2.09851 A9 1.92193 0.00241 0.00000 -0.02980 -0.03077 1.89116 A10 2.00396 0.00028 0.00000 0.00936 0.00899 2.01295 A11 1.55296 0.00078 0.00000 0.05591 0.05703 1.60999 A12 1.60013 -0.00229 0.00000 -0.00272 -0.00306 1.59707 A13 2.07677 0.00007 0.00000 -0.01119 -0.01223 2.06454 A14 2.06392 0.00191 0.00000 0.02691 0.02606 2.08998 A15 2.13280 -0.00214 0.00000 -0.01713 -0.01541 2.11739 A16 2.08256 -0.00131 0.00000 -0.01196 -0.01237 2.07019 A17 2.11890 0.00047 0.00000 0.00184 0.00148 2.12038 A18 2.07520 0.00062 0.00000 0.00503 0.00470 2.07990 A19 1.78629 -0.00467 0.00000 -0.03120 -0.03181 1.75448 A20 1.77277 0.00234 0.00000 0.00414 0.00528 1.77805 A21 1.48895 0.00352 0.00000 0.05715 0.05634 1.54529 A22 2.09104 0.00004 0.00000 -0.00106 -0.00235 2.08869 A23 2.13492 -0.00071 0.00000 -0.01580 -0.01426 2.12066 A24 1.98965 0.00039 0.00000 0.00666 0.00610 1.99575 A25 1.73071 -0.00429 0.00000 -0.00033 -0.00146 1.72925 A26 1.49443 0.00053 0.00000 0.02664 0.02622 1.52065 A27 1.78132 0.00155 0.00000 0.00388 0.00508 1.78640 A28 2.11711 0.00094 0.00000 0.00331 0.00339 2.12050 A29 2.11136 0.00023 0.00000 -0.01522 -0.01538 2.09598 A30 2.00279 -0.00030 0.00000 0.00263 0.00239 2.00518 D1 -0.00819 0.00176 0.00000 -0.02763 -0.02758 -0.03578 D2 2.68836 0.00071 0.00000 -0.04580 -0.04552 2.64284 D3 -1.77526 0.00006 0.00000 -0.06665 -0.06691 -1.84217 D4 -2.73548 0.00036 0.00000 -0.01487 -0.01497 -2.75045 D5 -0.03892 -0.00069 0.00000 -0.03304 -0.03291 -0.07183 D6 1.78064 -0.00133 0.00000 -0.05389 -0.05429 1.72635 D7 1.78212 0.00019 0.00000 -0.05708 -0.05838 1.72374 D8 -1.80451 -0.00086 0.00000 -0.07525 -0.07632 -1.88083 D9 0.01505 -0.00151 0.00000 -0.09610 -0.09770 -0.08265 D10 3.01966 0.00070 0.00000 0.06376 0.06361 3.08328 D11 0.90734 -0.00030 0.00000 0.05662 0.05629 0.96363 D12 -1.08925 -0.00012 0.00000 0.04856 0.04822 -1.04103 D13 -1.24048 -0.00004 0.00000 0.05911 0.05915 -1.18134 D14 2.93037 -0.00103 0.00000 0.05197 0.05183 2.98220 D15 0.93379 -0.00085 0.00000 0.04391 0.04375 0.97754 D16 0.87234 0.00141 0.00000 0.08703 0.08805 0.96039 D17 -1.23999 0.00042 0.00000 0.07989 0.08073 -1.15926 D18 3.04661 0.00060 0.00000 0.07183 0.07266 3.11927 D19 -0.88811 -0.00161 0.00000 0.06395 0.06178 -0.82633 D20 -3.05842 -0.00074 0.00000 0.07584 0.07461 -2.98380 D21 1.24272 -0.00180 0.00000 0.05832 0.05674 1.29947 D22 -3.02521 -0.00042 0.00000 0.07172 0.07090 -2.95431 D23 1.08766 0.00045 0.00000 0.08361 0.08374 1.17140 D24 -0.89438 -0.00060 0.00000 0.06609 0.06587 -0.82851 D25 1.25432 -0.00073 0.00000 0.06099 0.05994 1.31426 D26 -0.91599 0.00014 0.00000 0.07288 0.07278 -0.84321 D27 -2.89803 -0.00091 0.00000 0.05536 0.05491 -2.84313 D28 0.02086 -0.00093 0.00000 -0.02595 -0.02614 -0.00529 D29 3.03860 -0.00294 0.00000 -0.07367 -0.07445 2.96414 D30 -2.96892 0.00008 0.00000 -0.01732 -0.01675 -2.98567 D31 0.04882 -0.00193 0.00000 -0.06504 -0.06505 -0.01624 D32 -1.96608 0.00007 0.00000 0.01345 0.01246 -1.95362 D33 -0.02480 -0.00028 0.00000 -0.00373 -0.00394 -0.02874 D34 2.70684 -0.00102 0.00000 -0.03172 -0.03161 2.67523 D35 1.02477 -0.00107 0.00000 0.00175 -0.00032 1.02445 D36 2.96605 -0.00142 0.00000 -0.01544 -0.01672 2.94933 D37 -0.58549 -0.00216 0.00000 -0.04342 -0.04439 -0.62989 D38 -1.02233 0.00111 0.00000 -0.00677 -0.00499 -1.02732 D39 0.55609 -0.00072 0.00000 0.02507 0.02576 0.58185 D40 -2.94396 0.00211 0.00000 -0.00536 -0.00426 -2.94822 D41 1.99592 -0.00103 0.00000 -0.05547 -0.05474 1.94118 D42 -2.70885 -0.00286 0.00000 -0.02363 -0.02399 -2.73284 D43 0.07429 -0.00002 0.00000 -0.05406 -0.05401 0.02028 Item Value Threshold Converged? Maximum Force 0.040147 0.000450 NO RMS Force 0.004884 0.000300 NO Maximum Displacement 0.215900 0.001800 NO RMS Displacement 0.065386 0.001200 NO Predicted change in Energy=-5.684227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801810 1.301478 -0.727621 2 1 0 -0.750769 1.682346 -1.756992 3 1 0 -1.236769 1.987368 0.011941 4 6 0 0.052616 0.302204 -0.320998 5 1 0 0.759348 -0.130459 -1.046215 6 1 0 0.355711 0.228132 0.732283 7 6 0 -2.161838 -1.089645 0.510947 8 1 0 -2.327770 -1.442621 1.540799 9 6 0 -2.982980 -0.063016 0.019213 10 1 0 -3.764518 0.347850 0.677020 11 6 0 -1.056601 -1.518815 -0.188408 12 1 0 -0.332892 -2.189748 0.295885 13 1 0 -1.054771 -1.567086 -1.288622 14 6 0 -2.706835 0.571497 -1.175064 15 1 0 -2.243432 0.035823 -2.016711 16 1 0 -3.249497 1.485015 -1.451372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098758 0.000000 3 H 1.098447 1.859666 0.000000 4 C 1.376203 2.147625 2.147822 0.000000 5 H 2.142232 2.464126 3.096670 1.101184 0.000000 6 H 2.150173 3.087964 2.479879 1.098523 1.858646 7 C 3.016818 3.849492 3.251579 2.744665 3.446465 8 H 3.873547 4.809134 3.910565 3.489548 4.236120 9 C 2.679012 3.344242 2.693210 3.076357 3.891620 10 H 3.414683 4.097313 3.085427 3.945711 4.864533 11 C 2.882658 3.577907 3.516521 2.136365 2.441524 12 H 3.668257 4.402503 4.283213 2.595956 2.689777 13 H 2.933832 3.297058 3.789291 2.378413 2.326733 14 C 2.088587 2.323535 2.361093 2.901123 3.538893 15 H 2.311257 2.237528 2.989536 2.866747 3.160095 16 H 2.559037 2.525071 2.538644 3.685205 4.341053 6 7 8 9 10 6 H 0.000000 7 C 2.850189 0.000000 8 H 3.262850 1.101236 0.000000 9 C 3.426382 1.403582 2.155883 0.000000 10 H 4.122338 2.159295 2.452784 1.101055 0.000000 11 C 2.427781 1.376530 2.147518 2.423508 3.400915 12 H 2.551619 2.145116 2.467296 3.409179 4.284942 13 H 3.048987 2.166102 3.105099 2.773201 3.856612 14 C 3.624232 2.428795 3.402392 1.380276 2.144511 15 H 3.788072 2.768102 3.853412 2.168337 3.109220 16 H 4.398366 3.415050 4.286457 2.151755 2.467476 11 12 13 14 15 11 C 0.000000 12 H 1.099293 0.000000 13 H 1.101274 1.849184 0.000000 14 C 2.840100 3.927311 2.704763 0.000000 15 H 2.677342 3.735161 2.124228 1.100027 0.000000 16 H 3.927704 5.006333 3.762795 1.097881 1.852547 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 1.374089 -0.776725 -0.275941 2 1 0 1.863275 -1.409218 0.477663 3 1 0 1.131634 -1.271047 -1.226439 4 6 0 1.526244 0.590268 -0.229982 5 1 0 2.112561 1.039847 0.586547 6 1 0 1.472995 1.184115 -1.152622 7 6 0 -1.211456 0.777642 -0.285396 8 1 0 -1.785003 1.327761 -1.047718 9 6 0 -1.300498 -0.623007 -0.268236 10 1 0 -1.942615 -1.119694 -1.012085 11 6 0 -0.293141 1.445789 0.492495 12 1 0 -0.119268 2.518802 0.328617 13 1 0 -0.026524 1.091384 1.500521 14 6 0 -0.459897 -1.389333 0.513618 15 1 0 -0.096887 -1.031643 1.488472 16 1 0 -0.422211 -2.478116 0.377700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3825816 3.8718309 2.4485358 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 142.2672510525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997584 0.004310 -0.002999 -0.069268 Ang= 7.97 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) = 0.112606306994 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001716151 0.007966348 -0.000733085 2 1 0.001772874 0.002140683 -0.001346732 3 1 0.001323188 0.002408330 0.000975784 4 6 0.003386413 -0.004688719 0.000641644 5 1 -0.000636801 -0.001623565 0.001097217 6 1 -0.001081114 -0.001814406 0.000634925 7 6 -0.007242075 0.006189730 -0.000923003 8 1 0.000136701 0.000671091 0.000647704 9 6 0.001783434 -0.004981452 0.002534211 10 1 0.000036702 -0.000332308 0.001092263 11 6 0.004466331 -0.002950636 -0.002618207 12 1 0.000646068 0.000375606 -0.000092378 13 1 0.000309856 0.001674008 0.000271340 14 6 -0.000323962 -0.003399182 -0.000383978 15 1 -0.002089607 -0.002056196 -0.001511988 16 1 -0.000771857 0.000420669 -0.000285717 ------------------------------------------------------------------- Cartesian Forces: Max 0.007966348 RMS 0.002577038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007665498 RMS 0.001787460 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 --- -0.14186 -0.00735 0.00893 0.01028 0.01407 Eigenvalues --- 0.01553 0.01742 0.02029 0.02110 0.02730 Eigenvalues --- 0.03093 0.03188 0.03411 0.03500 0.04315 Eigenvalues --- 0.04533 0.04580 0.04980 0.05247 0.05685 Eigenvalues --- 0.06648 0.07164 0.07644 0.08575 0.09001 Eigenvalues --- 0.09615 0.14595 0.15558 0.28925 0.31375 Eigenvalues --- 0.31748 0.34040 0.34342 0.38462 0.38906 Eigenvalues --- 0.38966 0.39269 0.41511 0.42279 0.46382 Eigenvalues --- 0.50865 0.91078 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 -0.60893 -0.56734 -0.22697 0.16776 0.16590 D4 D42 D34 D39 D37 1 0.14947 0.13676 -0.13586 0.13173 -0.12980 RFO step: Lambda0=1.454419459D-06 Lambda=-7.67903499D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09630745 RMS(Int)= 0.00587159 Iteration 2 RMS(Cart)= 0.00787862 RMS(Int)= 0.00210947 Iteration 3 RMS(Cart)= 0.00002282 RMS(Int)= 0.00210938 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00210938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07635 0.00209 0.00000 0.00767 0.00767 2.08402 R2 2.07576 0.00164 0.00000 0.00491 0.00491 2.08067 R3 2.60065 0.00767 0.00000 0.00644 0.00501 2.60566 R4 3.94686 0.00667 0.00000 0.07972 0.07877 4.02563 R5 2.08094 -0.00049 0.00000 -0.00344 -0.00344 2.07750 R6 2.07591 0.00043 0.00000 -0.00271 -0.00271 2.07320 R7 4.03714 -0.00217 0.00000 -0.06186 -0.06188 3.97527 R8 2.08103 0.00037 0.00000 0.00110 0.00110 2.08214 R9 2.65238 -0.00622 0.00000 -0.01297 -0.01154 2.64085 R10 2.60127 0.00457 0.00000 0.02068 0.02181 2.62307 R11 2.08069 0.00050 0.00000 0.00064 0.00064 2.08133 R12 2.60834 0.00187 0.00000 0.00833 0.00865 2.61699 R13 2.07736 0.00016 0.00000 -0.00127 -0.00127 2.07610 R14 2.08111 -0.00034 0.00000 -0.00416 -0.00416 2.07694 R15 2.07875 0.00128 0.00000 0.00386 0.00386 2.08261 R16 2.07469 0.00080 0.00000 0.00300 0.00300 2.07770 A1 2.01829 -0.00030 0.00000 0.02262 0.01436 2.03265 A2 2.09400 -0.00012 0.00000 -0.02571 -0.02260 2.07141 A3 1.53361 0.00358 0.00000 0.06953 0.06896 1.60257 A4 2.09475 0.00013 0.00000 -0.02416 -0.02123 2.07353 A5 1.57210 0.00291 0.00000 0.12992 0.13088 1.70298 A6 1.95607 -0.00546 0.00000 -0.11833 -0.12276 1.83331 A7 2.08193 0.00080 0.00000 -0.00260 -0.00097 2.08096 A8 2.09851 0.00009 0.00000 0.02933 0.03082 2.12933 A9 1.89116 0.00261 0.00000 0.09749 0.09208 1.98324 A10 2.01295 -0.00036 0.00000 -0.01485 -0.01803 1.99492 A11 1.60999 -0.00229 0.00000 -0.02857 -0.02736 1.58263 A12 1.59707 -0.00179 0.00000 -0.10544 -0.10353 1.49354 A13 2.06454 -0.00060 0.00000 -0.00257 -0.00096 2.06358 A14 2.08998 -0.00007 0.00000 -0.00492 -0.00344 2.08654 A15 2.11739 0.00069 0.00000 0.00078 -0.00329 2.11411 A16 2.07019 -0.00100 0.00000 -0.00714 -0.00530 2.06489 A17 2.12038 0.00004 0.00000 -0.01161 -0.01655 2.10383 A18 2.07990 0.00101 0.00000 0.01028 0.01193 2.09183 A19 1.75448 -0.00006 0.00000 -0.02189 -0.02347 1.73101 A20 1.77805 -0.00088 0.00000 -0.02070 -0.02101 1.75704 A21 1.54529 -0.00038 0.00000 0.04315 0.04423 1.58952 A22 2.08869 0.00046 0.00000 -0.00642 -0.00535 2.08335 A23 2.12066 -0.00011 0.00000 -0.00792 -0.00904 2.11161 A24 1.99575 0.00017 0.00000 0.01546 0.01560 2.01135 A25 1.72925 0.00101 0.00000 -0.02644 -0.02944 1.69980 A26 1.52065 0.00238 0.00000 0.09180 0.09340 1.61404 A27 1.78640 -0.00114 0.00000 -0.00664 -0.00606 1.78034 A28 2.12050 -0.00064 0.00000 -0.01548 -0.01711 2.10339 A29 2.09598 -0.00017 0.00000 -0.00188 -0.00040 2.09558 A30 2.00518 -0.00003 0.00000 -0.00325 -0.00449 2.00070 D1 -0.03578 -0.00091 0.00000 -0.12957 -0.12986 -0.16564 D2 2.64284 0.00027 0.00000 -0.10467 -0.10451 2.53833 D3 -1.84217 -0.00016 0.00000 -0.15686 -0.15691 -1.99908 D4 -2.75045 -0.00005 0.00000 -0.06241 -0.06286 -2.81330 D5 -0.07183 0.00113 0.00000 -0.03751 -0.03751 -0.10934 D6 1.72635 0.00069 0.00000 -0.08970 -0.08991 1.63644 D7 1.72374 -0.00007 0.00000 -0.13356 -0.13302 1.59073 D8 -1.88083 0.00111 0.00000 -0.10865 -0.10767 -1.98849 D9 -0.08265 0.00068 0.00000 -0.16084 -0.16007 -0.24272 D10 3.08328 0.00030 0.00000 0.14112 0.13634 -3.06357 D11 0.96363 0.00054 0.00000 0.14346 0.14055 1.10418 D12 -1.04103 0.00011 0.00000 0.12707 0.12359 -0.91744 D13 -1.18134 -0.00018 0.00000 0.15733 0.15979 -1.02154 D14 2.98220 0.00007 0.00000 0.15967 0.16400 -3.13698 D15 0.97754 -0.00037 0.00000 0.14328 0.14705 1.12459 D16 0.96039 -0.00006 0.00000 0.16223 0.15815 1.11854 D17 -1.15926 0.00018 0.00000 0.16457 0.16236 -0.99690 D18 3.11927 -0.00025 0.00000 0.14818 0.14540 -3.01852 D19 -0.82633 0.00025 0.00000 0.12054 0.12428 -0.70205 D20 -2.98380 0.00009 0.00000 0.14324 0.14532 -2.83848 D21 1.29947 0.00006 0.00000 0.11934 0.12157 1.42103 D22 -2.95431 -0.00032 0.00000 0.11056 0.11312 -2.84118 D23 1.17140 -0.00048 0.00000 0.13326 0.13416 1.30556 D24 -0.82851 -0.00051 0.00000 0.10936 0.11041 -0.71811 D25 1.31426 0.00025 0.00000 0.13270 0.13244 1.44670 D26 -0.84321 0.00009 0.00000 0.15540 0.15348 -0.68973 D27 -2.84313 0.00006 0.00000 0.13150 0.12973 -2.71340 D28 -0.00529 -0.00004 0.00000 -0.02954 -0.02965 -0.03493 D29 2.96414 0.00041 0.00000 -0.08532 -0.08478 2.87937 D30 -2.98567 -0.00010 0.00000 0.01856 0.01809 -2.96757 D31 -0.01624 0.00034 0.00000 -0.03722 -0.03704 -0.05328 D32 -1.95362 0.00072 0.00000 0.05353 0.05382 -1.89979 D33 -0.02874 -0.00021 0.00000 0.01083 0.01090 -0.01784 D34 2.67523 0.00125 0.00000 0.01758 0.01791 2.69315 D35 1.02445 0.00074 0.00000 0.00496 0.00569 1.03014 D36 2.94933 -0.00018 0.00000 -0.03774 -0.03723 2.91210 D37 -0.62989 0.00127 0.00000 -0.03099 -0.03022 -0.66010 D38 -1.02732 -0.00183 0.00000 -0.04900 -0.04927 -1.07659 D39 0.58185 0.00151 0.00000 0.04076 0.03976 0.62161 D40 -2.94822 -0.00106 0.00000 -0.02235 -0.02224 -2.97045 D41 1.94118 -0.00157 0.00000 -0.10677 -0.10697 1.83421 D42 -2.73284 0.00176 0.00000 -0.01701 -0.01793 -2.75077 D43 0.02028 -0.00080 0.00000 -0.08012 -0.07993 -0.05965 Item Value Threshold Converged? Maximum Force 0.007665 0.000450 NO RMS Force 0.001787 0.000300 NO Maximum Displacement 0.366175 0.001800 NO RMS Displacement 0.097207 0.001200 NO Predicted change in Energy=-4.221505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816557 1.370896 -0.650984 2 1 0 -0.706341 1.876117 -1.625053 3 1 0 -1.188365 1.987302 0.182141 4 6 0 -0.004398 0.292888 -0.368951 5 1 0 0.616908 -0.134920 -1.168677 6 1 0 0.362979 0.091277 0.644950 7 6 0 -2.160705 -1.065325 0.519429 8 1 0 -2.286655 -1.334513 1.580410 9 6 0 -2.989199 -0.074410 -0.014077 10 1 0 -3.755750 0.372576 0.638356 11 6 0 -1.049520 -1.522474 -0.175569 12 1 0 -0.300932 -2.133490 0.347163 13 1 0 -1.076685 -1.646963 -1.267229 14 6 0 -2.683317 0.521072 -1.226371 15 1 0 -2.220942 -0.065222 -2.036945 16 1 0 -3.243327 1.405511 -1.562509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102817 0.000000 3 H 1.101043 1.873676 0.000000 4 C 1.378856 2.139423 2.139279 0.000000 5 H 2.142500 2.450212 3.096376 1.099365 0.000000 6 H 2.169832 3.079287 2.493144 1.097090 1.845233 7 C 3.018571 3.919956 3.221449 2.698819 3.380901 8 H 3.802571 4.804220 3.767738 3.414255 4.174587 9 C 2.686063 3.407527 2.744479 3.028181 3.786921 10 H 3.361234 4.084428 3.067073 3.885056 4.758472 11 C 2.941407 3.710686 3.530688 2.103620 2.385068 12 H 3.680066 4.486751 4.218494 2.547168 2.671045 13 H 3.091099 3.560517 3.914208 2.391595 2.272497 14 C 2.130273 2.429717 2.523612 2.822028 3.365284 15 H 2.440414 2.496490 3.194278 2.797054 2.968525 16 H 2.592545 2.581022 2.757744 3.626729 4.174858 6 7 8 9 10 6 H 0.000000 7 C 2.778932 0.000000 8 H 3.150956 1.101819 0.000000 9 C 3.420360 1.397477 2.150306 0.000000 10 H 4.128329 2.150783 2.441282 1.101393 0.000000 11 C 2.296213 1.388070 2.156222 2.425968 3.402553 12 H 2.340735 2.151606 2.470295 3.405449 4.277958 13 H 2.958131 2.169228 3.109775 2.775072 3.858391 14 C 3.600900 2.416111 3.388001 1.384853 2.156240 15 H 3.727425 2.745703 3.834146 2.163862 3.115211 16 H 4.427812 3.407574 4.277954 2.156939 2.484620 11 12 13 14 15 11 C 0.000000 12 H 1.098624 0.000000 13 H 1.099071 1.856007 0.000000 14 C 2.819495 3.898520 2.698761 0.000000 15 H 2.638282 3.694339 2.098497 1.102071 0.000000 16 H 3.912733 4.982876 3.754880 1.099469 1.852948 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 1.520990 -0.499109 -0.348820 2 1 0 2.219669 -1.039776 0.311280 3 1 0 1.378136 -0.915230 -1.358143 4 6 0 1.342749 0.854654 -0.156987 5 1 0 1.771510 1.331353 0.736055 6 1 0 1.163113 1.541676 -0.993252 7 6 0 -1.327087 0.500853 -0.331397 8 1 0 -1.917099 0.901982 -1.171032 9 6 0 -1.136165 -0.881598 -0.258452 10 1 0 -1.610970 -1.515550 -1.023782 11 6 0 -0.598334 1.369157 0.469669 12 1 0 -0.606330 2.444511 0.244893 13 1 0 -0.353852 1.109440 1.509252 14 6 0 -0.166469 -1.415115 0.573935 15 1 0 0.053000 -0.948873 1.548108 16 1 0 0.088725 -2.482581 0.508936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3725453 3.8781808 2.4879046 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 142.3402291399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994592 0.003826 0.005991 -0.103614 Ang= 11.92 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) = 0.114314019856 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.004767645 0.000187048 -0.003450643 2 1 -0.004780553 -0.000756286 0.001282233 3 1 -0.002924920 -0.000154431 -0.003207885 4 6 0.007579043 -0.009804807 0.000588464 5 1 0.002365311 0.000716517 -0.001375188 6 1 0.000740145 0.003727577 0.003091014 7 6 0.001555409 0.000832970 -0.002074925 8 1 -0.000635418 -0.001194583 -0.000454893 9 6 0.004139294 0.000302210 0.002082964 10 1 -0.001154103 -0.000687710 -0.000791552 11 6 -0.005887327 0.002192405 0.002993454 12 1 -0.000012067 -0.001510146 -0.000686045 13 1 0.000563921 0.000526874 -0.000689975 14 6 0.000510406 0.003028342 0.001110134 15 1 0.001787260 0.002491003 0.000893723 16 1 0.000921244 0.000103015 0.000689122 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804807 RMS 0.002785487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008967539 RMS 0.002115895 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 --- -0.14148 -0.00274 0.00904 0.01032 0.01444 Eigenvalues --- 0.01582 0.01749 0.02093 0.02253 0.02790 Eigenvalues --- 0.03148 0.03201 0.03462 0.03735 0.04329 Eigenvalues --- 0.04534 0.04622 0.05016 0.05695 0.06059 Eigenvalues --- 0.06634 0.07594 0.07668 0.08388 0.08933 Eigenvalues --- 0.09685 0.14639 0.15565 0.28871 0.31374 Eigenvalues --- 0.31748 0.34039 0.34426 0.38462 0.38905 Eigenvalues --- 0.38971 0.39266 0.41519 0.42276 0.46370 Eigenvalues --- 0.50835 0.91208 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 0.60230 0.57245 0.22564 -0.17328 -0.16207 D4 D34 D42 D2 D37 1 -0.14631 0.13700 -0.13504 0.13288 0.13196 RFO step: Lambda0=8.709611259D-05 Lambda=-4.51840604D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.07345177 RMS(Int)= 0.00413374 Iteration 2 RMS(Cart)= 0.00479479 RMS(Int)= 0.00192161 Iteration 3 RMS(Cart)= 0.00001365 RMS(Int)= 0.00192158 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00192158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08402 -0.00196 0.00000 -0.00199 -0.00199 2.08204 R2 2.08067 -0.00153 0.00000 -0.00066 -0.00066 2.08001 R3 2.60566 0.00897 0.00000 0.01140 0.01368 2.61934 R4 4.02563 -0.00818 0.00000 -0.09106 -0.08995 3.93568 R5 2.07750 0.00206 0.00000 -0.00168 -0.00168 2.07582 R6 2.07320 0.00242 0.00000 0.00658 0.00658 2.07978 R7 3.97527 0.00211 0.00000 0.13247 0.13296 4.10823 R8 2.08214 -0.00007 0.00000 0.00269 0.00269 2.08482 R9 2.64085 -0.00158 0.00000 -0.03733 -0.03966 2.60119 R10 2.62307 -0.00245 0.00000 -0.01401 -0.01541 2.60766 R11 2.08133 0.00006 0.00000 0.00187 0.00187 2.08320 R12 2.61699 -0.00066 0.00000 -0.00215 -0.00315 2.61384 R13 2.07610 0.00051 0.00000 0.00075 0.00075 2.07685 R14 2.07694 0.00061 0.00000 -0.00043 -0.00043 2.07651 R15 2.08261 -0.00123 0.00000 -0.00061 -0.00061 2.08200 R16 2.07770 -0.00060 0.00000 -0.00001 -0.00001 2.07769 A1 2.03265 -0.00126 0.00000 -0.03734 -0.03915 1.99350 A2 2.07141 0.00209 0.00000 0.02219 0.02217 2.09357 A3 1.60257 -0.00414 0.00000 -0.07111 -0.07112 1.53145 A4 2.07353 0.00034 0.00000 0.01801 0.01971 2.09323 A5 1.70298 -0.00377 0.00000 -0.02521 -0.02647 1.67651 A6 1.83331 0.00509 0.00000 0.08194 0.07979 1.91310 A7 2.08096 0.00075 0.00000 -0.01115 -0.01041 2.07055 A8 2.12933 -0.00209 0.00000 -0.04419 -0.04083 2.08850 A9 1.98324 -0.00697 0.00000 -0.12249 -0.12254 1.86070 A10 1.99492 0.00101 0.00000 0.04886 0.04422 2.03914 A11 1.58263 0.00333 0.00000 0.08572 0.08445 1.66708 A12 1.49354 0.00526 0.00000 0.07519 0.07149 1.56503 A13 2.06358 -0.00027 0.00000 0.00134 0.00010 2.06368 A14 2.08654 -0.00084 0.00000 -0.01558 -0.01618 2.07036 A15 2.11411 0.00126 0.00000 0.01279 0.01421 2.12832 A16 2.06489 0.00012 0.00000 0.00014 -0.00103 2.06386 A17 2.10383 0.00043 0.00000 -0.00352 -0.00210 2.10173 A18 2.09183 -0.00032 0.00000 0.00489 0.00420 2.09603 A19 1.73101 0.00257 0.00000 0.05230 0.05009 1.78110 A20 1.75704 0.00014 0.00000 0.01179 0.01446 1.77150 A21 1.58952 -0.00189 0.00000 -0.08802 -0.08949 1.50003 A22 2.08335 -0.00047 0.00000 -0.00038 -0.00296 2.08039 A23 2.11161 0.00026 0.00000 0.02284 0.02585 2.13747 A24 2.01135 -0.00018 0.00000 -0.01399 -0.01440 1.99695 A25 1.69980 0.00085 0.00000 -0.01032 -0.01195 1.68785 A26 1.61404 -0.00272 0.00000 0.02206 0.02056 1.63460 A27 1.78034 -0.00009 0.00000 -0.00282 -0.00006 1.78028 A28 2.10339 0.00043 0.00000 0.00309 0.00506 2.10845 A29 2.09558 0.00031 0.00000 0.00224 0.00061 2.09619 A30 2.00070 0.00007 0.00000 -0.00877 -0.00886 1.99184 D1 -0.16564 0.00139 0.00000 -0.07753 -0.07713 -0.24277 D2 2.53833 0.00076 0.00000 -0.08270 -0.08405 2.45428 D3 -1.99908 0.00148 0.00000 -0.09644 -0.09533 -2.09441 D4 -2.81330 -0.00081 0.00000 -0.07326 -0.07226 -2.88556 D5 -0.10934 -0.00144 0.00000 -0.07842 -0.07917 -0.18852 D6 1.63644 -0.00071 0.00000 -0.09217 -0.09046 1.54598 D7 1.59073 0.00029 0.00000 -0.10479 -0.10490 1.48582 D8 -1.98849 -0.00034 0.00000 -0.10996 -0.11182 -2.10031 D9 -0.24272 0.00039 0.00000 -0.12370 -0.12310 -0.36582 D10 -3.06357 0.00066 0.00000 0.12035 0.12073 -2.94284 D11 1.10418 0.00060 0.00000 0.11462 0.11358 1.21776 D12 -0.91744 0.00125 0.00000 0.11843 0.11738 -0.80006 D13 -1.02154 -0.00169 0.00000 0.06812 0.07050 -0.95104 D14 -3.13698 -0.00175 0.00000 0.06238 0.06335 -3.07363 D15 1.12459 -0.00110 0.00000 0.06619 0.06715 1.19174 D16 1.11854 -0.00116 0.00000 0.10452 0.10834 1.22688 D17 -0.99690 -0.00122 0.00000 0.09879 0.10120 -0.89571 D18 -3.01852 -0.00057 0.00000 0.10260 0.10499 -2.91353 D19 -0.70205 0.00037 0.00000 0.12137 0.11803 -0.58401 D20 -2.83848 -0.00002 0.00000 0.10106 0.09837 -2.74011 D21 1.42103 0.00056 0.00000 0.13330 0.13046 1.55149 D22 -2.84118 -0.00018 0.00000 0.12477 0.12634 -2.71484 D23 1.30556 -0.00057 0.00000 0.10446 0.10668 1.41224 D24 -0.71811 0.00001 0.00000 0.13670 0.13876 -0.57934 D25 1.44670 -0.00082 0.00000 0.08423 0.08077 1.52747 D26 -0.68973 -0.00120 0.00000 0.06393 0.06110 -0.62863 D27 -2.71340 -0.00062 0.00000 0.09617 0.09319 -2.62022 D28 -0.03493 0.00029 0.00000 -0.00221 -0.00237 -0.03730 D29 2.87937 0.00141 0.00000 0.00592 0.00354 2.88291 D30 -2.96757 -0.00042 0.00000 0.00764 0.00963 -2.95795 D31 -0.05328 0.00070 0.00000 0.01576 0.01554 -0.03774 D32 -1.89979 -0.00107 0.00000 -0.02764 -0.02999 -1.92979 D33 -0.01784 0.00058 0.00000 0.02000 0.01942 0.00158 D34 2.69315 -0.00049 0.00000 0.03908 0.03931 2.73246 D35 1.03014 -0.00028 0.00000 -0.03557 -0.04010 0.99004 D36 2.91210 0.00137 0.00000 0.01208 0.00931 2.92141 D37 -0.66010 0.00030 0.00000 0.03116 0.02921 -0.63090 D38 -1.07659 0.00073 0.00000 -0.00620 -0.00188 -1.07847 D39 0.62161 -0.00187 0.00000 0.01414 0.01608 0.63769 D40 -2.97045 0.00019 0.00000 0.00319 0.00577 -2.96468 D41 1.83421 0.00193 0.00000 0.00141 0.00344 1.83765 D42 -2.75077 -0.00067 0.00000 0.02175 0.02140 -2.72937 D43 -0.05965 0.00139 0.00000 0.01081 0.01110 -0.04855 Item Value Threshold Converged? Maximum Force 0.008968 0.000450 NO RMS Force 0.002116 0.000300 NO Maximum Displacement 0.319478 0.001800 NO RMS Displacement 0.073759 0.001200 NO Predicted change in Energy=-2.842343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835001 1.316066 -0.617641 2 1 0 -0.819539 1.893514 -1.555832 3 1 0 -1.235175 1.868613 0.246114 4 6 0 0.077068 0.291066 -0.420768 5 1 0 0.644937 -0.081313 -1.284195 6 1 0 0.532039 0.149939 0.571376 7 6 0 -2.204127 -1.051903 0.514892 8 1 0 -2.354137 -1.318939 1.574764 9 6 0 -2.995658 -0.064311 -0.026280 10 1 0 -3.769611 0.392476 0.612144 11 6 0 -1.082043 -1.525597 -0.133729 12 1 0 -0.369723 -2.155149 0.417737 13 1 0 -1.034436 -1.635573 -1.226016 14 6 0 -2.658518 0.520490 -1.233570 15 1 0 -2.205690 -0.075315 -2.042154 16 1 0 -3.193193 1.416259 -1.580760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101766 0.000000 3 H 1.100692 1.849429 0.000000 4 C 1.386093 2.158731 2.157631 0.000000 5 H 2.141770 2.473544 3.111090 1.098475 0.000000 6 H 2.154626 3.064610 2.486500 1.100575 1.873331 7 C 2.960475 3.857520 3.088774 2.807646 3.506554 8 H 3.749355 4.740831 3.630134 3.533415 4.324328 9 C 2.631271 3.302742 2.628630 3.118262 3.851827 10 H 3.313204 3.956786 2.955727 3.984235 4.827919 11 C 2.893138 3.712359 3.418829 2.173981 2.528238 12 H 3.652098 4.526476 4.119360 2.624248 2.868257 13 H 3.020276 3.550974 3.806151 2.365545 2.288974 14 C 2.082672 2.317518 2.456177 2.862991 3.358206 15 H 2.417430 2.456463 3.155460 2.823847 2.949680 16 H 2.549256 2.421286 2.715866 3.647773 4.130607 6 7 8 9 10 6 H 0.000000 7 C 2.989016 0.000000 8 H 3.390340 1.103241 0.000000 9 C 3.584375 1.376490 2.132834 0.000000 10 H 4.308675 2.132236 2.420567 1.102380 0.000000 11 C 2.431019 1.379915 2.140065 2.410150 3.385018 12 H 2.479962 2.142809 2.444557 3.385896 4.252932 13 H 2.978677 2.177064 3.112272 2.784712 3.869495 14 C 3.684399 2.394997 3.370888 1.383187 2.158141 15 H 3.791628 2.737190 3.827628 2.165161 3.116083 16 H 4.484709 3.385533 4.259420 2.155810 2.487813 11 12 13 14 15 11 C 0.000000 12 H 1.099023 0.000000 13 H 1.098842 1.847627 0.000000 14 C 2.807382 3.889015 2.699316 0.000000 15 H 2.647260 3.707768 2.114786 1.101747 0.000000 16 H 3.899406 4.972015 3.754964 1.099464 1.847388 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 1.320597 -0.779313 -0.378260 2 1 0 1.834169 -1.557090 0.209273 3 1 0 1.015298 -1.102013 -1.385325 4 6 0 1.579273 0.559561 -0.129747 5 1 0 2.109994 0.830713 0.792998 6 1 0 1.653092 1.265316 -0.971011 7 6 0 -1.216136 0.745571 -0.314037 8 1 0 -1.732845 1.257465 -1.143565 9 6 0 -1.302601 -0.626231 -0.240481 10 1 0 -1.913800 -1.151602 -0.992585 11 6 0 -0.313289 1.461942 0.444807 12 1 0 -0.132956 2.519599 0.206706 13 1 0 -0.048426 1.176078 1.472222 14 6 0 -0.443726 -1.339326 0.576240 15 1 0 -0.127218 -0.935759 1.551331 16 1 0 -0.402019 -2.435929 0.508826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4326466 3.8288015 2.4742759 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 142.3332697197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994200 -0.001159 -0.004955 0.107424 Ang= -12.35 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) = 0.115311913797 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.000394336 0.002915149 -0.005089817 2 1 0.000017286 -0.000858677 -0.001041605 3 1 0.000433810 -0.000549871 0.000213571 4 6 -0.008024285 -0.000220873 0.003757988 5 1 0.000989200 -0.002324314 0.001755437 6 1 -0.001830647 -0.003374207 -0.001698166 7 6 0.012735105 -0.013389672 0.012819740 8 1 -0.001325703 -0.001875278 0.000175262 9 6 -0.011612512 0.013899622 -0.003513497 10 1 -0.001550811 0.000285787 -0.001450974 11 6 0.009491558 -0.000163304 -0.002278313 12 1 0.000748943 -0.000080481 -0.000415020 13 1 -0.001390481 0.000284380 -0.000559396 14 6 -0.000631009 0.003976069 -0.003962878 15 1 0.001767737 0.001115026 0.000677907 16 1 -0.000212528 0.000360645 0.000609760 ------------------------------------------------------------------- Cartesian Forces: Max 0.013899622 RMS 0.004861253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023978982 RMS 0.003094217 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 --- -0.14133 -0.00618 0.00919 0.01036 0.01441 Eigenvalues --- 0.01572 0.01754 0.02097 0.02534 0.02781 Eigenvalues --- 0.03138 0.03197 0.03515 0.03917 0.04346 Eigenvalues --- 0.04526 0.04627 0.05043 0.05707 0.06630 Eigenvalues --- 0.07014 0.07643 0.07789 0.08611 0.08961 Eigenvalues --- 0.09944 0.14464 0.15545 0.29469 0.31375 Eigenvalues --- 0.31755 0.34050 0.34439 0.38439 0.38907 Eigenvalues --- 0.38969 0.39334 0.41519 0.42339 0.46344 Eigenvalues --- 0.51630 0.91129 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 -0.60201 -0.57052 -0.22778 0.17698 0.15802 D4 D34 D42 D37 D2 1 0.14646 -0.13859 0.13416 -0.13323 -0.13299 RFO step: Lambda0=4.416438155D-06 Lambda=-6.38368968D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.08894502 RMS(Int)= 0.00467229 Iteration 2 RMS(Cart)= 0.00600665 RMS(Int)= 0.00128840 Iteration 3 RMS(Cart)= 0.00001340 RMS(Int)= 0.00128833 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08204 0.00044 0.00000 -0.00590 -0.00590 2.07614 R2 2.08001 -0.00027 0.00000 -0.00259 -0.00259 2.07742 R3 2.61934 0.00183 0.00000 -0.00503 -0.00598 2.61335 R4 3.93568 -0.00193 0.00000 0.02144 0.02109 3.95677 R5 2.07582 -0.00008 0.00000 0.00374 0.00374 2.07956 R6 2.07978 -0.00185 0.00000 -0.00824 -0.00824 2.07155 R7 4.10823 -0.00587 0.00000 -0.13449 -0.13464 3.97359 R8 2.08482 0.00080 0.00000 -0.00183 -0.00183 2.08300 R9 2.60119 0.02398 0.00000 0.13935 0.14019 2.74138 R10 2.60766 0.00432 0.00000 -0.00543 -0.00456 2.60310 R11 2.08320 0.00037 0.00000 -0.00329 -0.00329 2.07990 R12 2.61384 0.00501 0.00000 -0.01087 -0.01090 2.60294 R13 2.07685 0.00032 0.00000 0.00293 0.00293 2.07978 R14 2.07651 0.00047 0.00000 0.00267 0.00267 2.07918 R15 2.08200 -0.00037 0.00000 -0.00238 -0.00238 2.07962 R16 2.07769 0.00020 0.00000 -0.00177 -0.00177 2.07591 A1 1.99350 0.00050 0.00000 0.01174 0.01095 2.00445 A2 2.09357 0.00055 0.00000 0.02795 0.02872 2.12229 A3 1.53145 0.00020 0.00000 0.00656 0.00807 1.53952 A4 2.09323 -0.00085 0.00000 -0.02003 -0.02067 2.07257 A5 1.67651 0.00082 0.00000 0.04876 0.04861 1.72511 A6 1.91310 -0.00119 0.00000 -0.08701 -0.08900 1.82410 A7 2.07055 -0.00059 0.00000 -0.00016 0.00180 2.07235 A8 2.08850 0.00190 0.00000 0.04472 0.04544 2.13394 A9 1.86070 0.00774 0.00000 0.08034 0.07567 1.93637 A10 2.03914 -0.00100 0.00000 -0.02521 -0.02897 2.01016 A11 1.66708 -0.00368 0.00000 -0.05263 -0.05084 1.61623 A12 1.56503 -0.00524 0.00000 -0.07967 -0.07931 1.48572 A13 2.06368 0.00058 0.00000 -0.02936 -0.02838 2.03530 A14 2.07036 0.00110 0.00000 0.04780 0.04882 2.11918 A15 2.12832 -0.00165 0.00000 -0.01016 -0.01296 2.11536 A16 2.06386 0.00193 0.00000 -0.00292 -0.00153 2.06232 A17 2.10173 -0.00073 0.00000 -0.01551 -0.01918 2.08254 A18 2.09603 -0.00123 0.00000 0.02734 0.02878 2.12482 A19 1.78110 -0.00271 0.00000 0.02252 0.02054 1.80164 A20 1.77150 0.00222 0.00000 0.03781 0.03779 1.80929 A21 1.50003 -0.00013 0.00000 -0.07009 -0.06861 1.43142 A22 2.08039 -0.00003 0.00000 -0.00345 -0.00328 2.07711 A23 2.13747 0.00021 0.00000 0.01458 0.01386 2.15132 A24 1.99695 0.00015 0.00000 -0.00815 -0.00749 1.98947 A25 1.68785 -0.00043 0.00000 -0.00469 -0.00553 1.68232 A26 1.63460 -0.00212 0.00000 -0.07110 -0.07064 1.56396 A27 1.78028 0.00112 0.00000 0.01418 0.01397 1.79425 A28 2.10845 -0.00013 0.00000 -0.00052 -0.00317 2.10528 A29 2.09619 0.00043 0.00000 0.02014 0.02121 2.11740 A30 1.99184 0.00031 0.00000 0.00638 0.00593 1.99777 D1 -0.24277 0.00028 0.00000 -0.11339 -0.11304 -0.35581 D2 2.45428 0.00080 0.00000 -0.07214 -0.07153 2.38275 D3 -2.09441 0.00004 0.00000 -0.10105 -0.10076 -2.19518 D4 -2.88556 -0.00030 0.00000 -0.16111 -0.16121 -3.04677 D5 -0.18852 0.00022 0.00000 -0.11986 -0.11970 -0.30822 D6 1.54598 -0.00055 0.00000 -0.14877 -0.14893 1.39704 D7 1.48582 0.00002 0.00000 -0.14831 -0.14922 1.33660 D8 -2.10031 0.00054 0.00000 -0.10706 -0.10771 -2.20803 D9 -0.36582 -0.00023 0.00000 -0.13597 -0.13694 -0.50277 D10 -2.94284 -0.00102 0.00000 0.11814 0.11726 -2.82558 D11 1.21776 -0.00045 0.00000 0.13197 0.13174 1.34949 D12 -0.80006 -0.00040 0.00000 0.14185 0.14186 -0.65820 D13 -0.95104 -0.00049 0.00000 0.13081 0.13034 -0.82070 D14 -3.07363 0.00008 0.00000 0.14464 0.14482 -2.92880 D15 1.19174 0.00013 0.00000 0.15452 0.15495 1.34669 D16 1.22688 -0.00149 0.00000 0.10022 0.09731 1.32420 D17 -0.89571 -0.00091 0.00000 0.11405 0.11179 -0.78391 D18 -2.91353 -0.00087 0.00000 0.12393 0.12192 -2.79161 D19 -0.58401 -0.00156 0.00000 0.13472 0.13659 -0.44742 D20 -2.74011 -0.00136 0.00000 0.11503 0.11561 -2.62450 D21 1.55149 -0.00151 0.00000 0.13625 0.13753 1.68902 D22 -2.71484 -0.00173 0.00000 0.13243 0.13479 -2.58005 D23 1.41224 -0.00152 0.00000 0.11274 0.11381 1.52605 D24 -0.57934 -0.00168 0.00000 0.13396 0.13573 -0.44362 D25 1.52747 -0.00002 0.00000 0.16842 0.16759 1.69506 D26 -0.62863 0.00019 0.00000 0.14873 0.14661 -0.48202 D27 -2.62022 0.00003 0.00000 0.16995 0.16853 -2.45169 D28 -0.03730 -0.00033 0.00000 0.00014 -0.00004 -0.03735 D29 2.88291 -0.00060 0.00000 0.04878 0.04867 2.93158 D30 -2.95795 -0.00065 0.00000 -0.04917 -0.04856 -3.00650 D31 -0.03774 -0.00092 0.00000 -0.00053 0.00016 -0.03758 D32 -1.92979 -0.00249 0.00000 -0.10291 -0.10274 -2.03253 D33 0.00158 -0.00162 0.00000 -0.04279 -0.04324 -0.04167 D34 2.73246 -0.00063 0.00000 -0.03624 -0.03609 2.69637 D35 0.99004 -0.00224 0.00000 -0.06285 -0.06172 0.92832 D36 2.92141 -0.00136 0.00000 -0.00273 -0.00222 2.91918 D37 -0.63090 -0.00037 0.00000 0.00382 0.00493 -0.62596 D38 -1.07847 0.00173 0.00000 0.00151 0.00066 -1.07781 D39 0.63769 -0.00107 0.00000 -0.08557 -0.08637 0.55132 D40 -2.96468 0.00053 0.00000 -0.01873 -0.01934 -2.98402 D41 1.83765 0.00186 0.00000 0.04708 0.04705 1.88471 D42 -2.72937 -0.00094 0.00000 -0.04000 -0.03998 -2.76935 D43 -0.04855 0.00066 0.00000 0.02684 0.02705 -0.02150 Item Value Threshold Converged? Maximum Force 0.023979 0.000450 NO RMS Force 0.003094 0.000300 NO Maximum Displacement 0.359359 0.001800 NO RMS Displacement 0.089099 0.001200 NO Predicted change in Energy=-4.501259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840263 1.348218 -0.579782 2 1 0 -0.848336 2.001628 -1.462963 3 1 0 -1.204157 1.817496 0.345349 4 6 0 0.019302 0.269056 -0.484667 5 1 0 0.454772 -0.143414 -1.407290 6 1 0 0.570782 0.039389 0.434469 7 6 0 -2.178166 -1.050710 0.551573 8 1 0 -2.400443 -1.318620 1.597435 9 6 0 -3.017102 -0.031919 -0.050678 10 1 0 -3.840121 0.384883 0.549587 11 6 0 -1.039441 -1.501767 -0.078795 12 1 0 -0.320020 -2.110278 0.489897 13 1 0 -0.959578 -1.618105 -1.169961 14 6 0 -2.643551 0.524886 -1.253885 15 1 0 -2.087127 -0.066584 -1.996602 16 1 0 -3.169355 1.396163 -1.667604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098644 0.000000 3 H 1.099321 1.852162 0.000000 4 C 1.382928 2.170636 2.140898 0.000000 5 H 2.141695 2.510458 3.109496 1.100454 0.000000 6 H 2.175497 3.076447 2.513965 1.096216 1.854442 7 C 2.970657 3.891474 3.036088 2.764858 3.404805 8 H 3.779743 4.774842 3.582464 3.565253 4.308333 9 C 2.631227 3.291414 2.619912 3.081992 3.729174 10 H 3.347034 3.951582 3.007058 3.997279 4.749166 11 C 2.900530 3.771766 3.350304 2.102732 2.417167 12 H 3.657330 4.582635 4.028648 2.593481 2.840453 13 H 3.026817 3.633275 3.762889 2.233654 2.057043 14 C 2.093833 2.333940 2.510028 2.783510 3.173289 15 H 2.358753 2.469185 3.132751 2.614506 2.610449 16 H 2.571056 2.407404 2.844557 3.582910 3.946184 6 7 8 9 10 6 H 0.000000 7 C 2.959517 0.000000 8 H 3.467687 1.102274 0.000000 9 C 3.621237 1.450675 2.179942 0.000000 10 H 4.425910 2.196139 2.464261 1.100638 0.000000 11 C 2.287229 1.377501 2.166936 2.464221 3.434839 12 H 2.327588 2.139904 2.486266 3.447614 4.315147 13 H 2.768299 2.184164 3.134367 2.828813 3.907215 14 C 3.663083 2.441058 3.404062 1.377417 2.168846 15 H 3.603584 2.733128 3.818751 2.157005 3.124082 16 H 4.499797 3.448825 4.315293 2.162648 2.527558 11 12 13 14 15 11 C 0.000000 12 H 1.100574 0.000000 13 H 1.100253 1.845642 0.000000 14 C 2.839247 3.922200 2.726759 0.000000 15 H 2.614456 3.671788 2.088520 1.100487 0.000000 16 H 3.931774 5.006860 3.770487 1.098526 1.849077 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 1.374596 -0.663432 -0.454252 2 1 0 1.973309 -1.443993 0.034917 3 1 0 1.044704 -0.905711 -1.474536 4 6 0 1.477214 0.665709 -0.086365 5 1 0 1.892998 0.910338 0.902716 6 1 0 1.521565 1.475360 -0.824056 7 6 0 -1.278453 0.665398 -0.311613 8 1 0 -1.912043 1.084065 -1.110544 9 6 0 -1.241866 -0.780651 -0.201784 10 1 0 -1.868042 -1.369817 -0.888945 11 6 0 -0.407956 1.457660 0.403973 12 1 0 -0.318321 2.523038 0.142823 13 1 0 -0.073025 1.217463 1.424111 14 6 0 -0.290264 -1.372422 0.599176 15 1 0 0.075432 -0.864234 1.504208 16 1 0 -0.136200 -2.460081 0.594498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3581074 3.9129499 2.4842606 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 142.4146497692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998981 0.000506 -0.009126 -0.044191 Ang= 5.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120118911897 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.004536130 -0.000536113 0.001811479 2 1 -0.000715034 -0.001687292 -0.002251485 3 1 -0.000284073 0.001793404 0.000162267 4 6 0.003698111 0.005772809 -0.001034087 5 1 0.004717076 0.003162646 -0.000487064 6 1 -0.000022144 0.001960315 0.002975706 7 6 -0.028484499 0.033765063 -0.019040713 8 1 0.001704980 0.000034903 -0.002265357 9 6 0.027729775 -0.035514626 0.019036450 10 1 0.002035076 -0.000882584 -0.001132100 11 6 -0.005891860 -0.003468930 0.002071963 12 1 0.000056396 -0.000267058 -0.000391249 13 1 -0.005407797 -0.004032564 -0.000729249 14 6 -0.002021290 -0.000027245 0.002124880 15 1 -0.000607795 -0.000090122 -0.002140884 16 1 -0.001043052 0.000017392 0.001289445 ------------------------------------------------------------------- Cartesian Forces: Max 0.035514626 RMS 0.010169016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047361080 RMS 0.005554603 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 --- -0.14077 -0.00960 0.00930 0.01032 0.01526 Eigenvalues --- 0.01669 0.01769 0.02099 0.02496 0.02887 Eigenvalues --- 0.03139 0.03213 0.03485 0.03879 0.04325 Eigenvalues --- 0.04510 0.04612 0.05324 0.05685 0.06607 Eigenvalues --- 0.07407 0.07611 0.07921 0.08743 0.09364 Eigenvalues --- 0.10026 0.14318 0.15524 0.31315 0.31476 Eigenvalues --- 0.31819 0.34136 0.34436 0.38400 0.38913 Eigenvalues --- 0.38965 0.39367 0.41518 0.42567 0.46295 Eigenvalues --- 0.52804 0.90852 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 -0.59839 -0.57508 -0.22509 0.17941 0.15363 D4 D34 D2 D37 D42 1 0.14174 -0.14037 -0.13683 -0.13512 0.13293 RFO step: Lambda0=5.741828736D-05 Lambda=-1.21656180D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.07562084 RMS(Int)= 0.00304095 Iteration 2 RMS(Cart)= 0.00337941 RMS(Int)= 0.00077794 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00077793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00081 0.00000 0.00025 0.00025 2.07639 R2 2.07742 0.00100 0.00000 0.00369 0.00369 2.08111 R3 2.61335 -0.00368 0.00000 -0.00526 -0.00544 2.60791 R4 3.95677 0.00241 0.00000 -0.04038 -0.04096 3.91581 R5 2.07956 0.00109 0.00000 0.00112 0.00112 2.08068 R6 2.07155 0.00207 0.00000 0.00102 0.00102 2.07257 R7 3.97359 0.01110 0.00000 0.20752 0.20726 4.18085 R8 2.08300 -0.00250 0.00000 0.00190 0.00190 2.08490 R9 2.74138 -0.04736 0.00000 -0.13860 -0.13786 2.60352 R10 2.60310 -0.00226 0.00000 0.01104 0.01066 2.61376 R11 2.07990 -0.00247 0.00000 0.00145 0.00145 2.08136 R12 2.60294 0.00027 0.00000 0.02467 0.02577 2.62871 R13 2.07978 -0.00002 0.00000 -0.00160 -0.00160 2.07818 R14 2.07918 0.00076 0.00000 0.00037 0.00037 2.07954 R15 2.07962 0.00119 0.00000 0.00248 0.00248 2.08210 R16 2.07591 0.00003 0.00000 -0.00149 -0.00149 2.07442 A1 2.00445 0.00005 0.00000 0.01714 0.01658 2.02103 A2 2.12229 0.00023 0.00000 0.00605 0.00584 2.12813 A3 1.53952 0.00107 0.00000 0.01330 0.01546 1.55498 A4 2.07257 0.00008 0.00000 -0.01832 -0.01737 2.05520 A5 1.72511 -0.00112 0.00000 0.02546 0.02491 1.75002 A6 1.82410 -0.00073 0.00000 -0.04368 -0.04648 1.77762 A7 2.07235 0.00107 0.00000 0.00743 0.00811 2.08046 A8 2.13394 -0.00192 0.00000 0.01202 0.01115 2.14509 A9 1.93637 -0.00827 0.00000 -0.01802 -0.01997 1.91641 A10 2.01016 0.00045 0.00000 -0.01505 -0.01482 1.99534 A11 1.61623 0.00453 0.00000 0.03476 0.03463 1.65087 A12 1.48572 0.00541 0.00000 -0.03019 -0.02823 1.45748 A13 2.03530 -0.00002 0.00000 0.01781 0.01779 2.05309 A14 2.11918 -0.00267 0.00000 -0.02499 -0.02512 2.09406 A15 2.11536 0.00291 0.00000 0.01354 0.01287 2.12823 A16 2.06232 -0.00214 0.00000 0.01845 0.01786 2.08019 A17 2.08254 0.00451 0.00000 0.02965 0.03054 2.11308 A18 2.12482 -0.00226 0.00000 -0.04896 -0.04932 2.07550 A19 1.80164 0.00078 0.00000 -0.04241 -0.04409 1.75755 A20 1.80929 -0.00242 0.00000 -0.01008 -0.00940 1.79989 A21 1.43142 0.00537 0.00000 0.08839 0.08898 1.52040 A22 2.07711 0.00091 0.00000 0.00743 0.00736 2.08447 A23 2.15132 -0.00280 0.00000 -0.03414 -0.03399 2.11734 A24 1.98947 0.00036 0.00000 0.01427 0.01373 2.00319 A25 1.68232 -0.00020 0.00000 0.00704 0.00550 1.68782 A26 1.56396 0.00219 0.00000 -0.01463 -0.01479 1.54917 A27 1.79425 -0.00101 0.00000 0.01669 0.01798 1.81224 A28 2.10528 -0.00013 0.00000 -0.00829 -0.00788 2.09740 A29 2.11740 -0.00008 0.00000 -0.00025 -0.00056 2.11684 A30 1.99777 -0.00013 0.00000 0.00460 0.00459 2.00236 D1 -0.35581 0.00210 0.00000 -0.05484 -0.05475 -0.41056 D2 2.38275 0.00107 0.00000 -0.04557 -0.04494 2.33781 D3 -2.19518 0.00136 0.00000 -0.09075 -0.08945 -2.28462 D4 -3.04677 0.00119 0.00000 -0.07133 -0.07165 -3.11842 D5 -0.30822 0.00016 0.00000 -0.06205 -0.06184 -0.37005 D6 1.39704 0.00045 0.00000 -0.10723 -0.10634 1.29070 D7 1.33660 0.00301 0.00000 -0.06503 -0.06441 1.27219 D8 -2.20803 0.00199 0.00000 -0.05575 -0.05459 -2.26262 D9 -0.50277 0.00227 0.00000 -0.10093 -0.09910 -0.60187 D10 -2.82558 -0.00073 0.00000 0.07365 0.07388 -2.75170 D11 1.34949 -0.00087 0.00000 0.08344 0.08339 1.43289 D12 -0.65820 -0.00118 0.00000 0.08068 0.08071 -0.57749 D13 -0.82070 -0.00056 0.00000 0.09405 0.09478 -0.72592 D14 -2.92880 -0.00069 0.00000 0.10384 0.10429 -2.82452 D15 1.34669 -0.00100 0.00000 0.10108 0.10161 1.44829 D16 1.32420 -0.00119 0.00000 0.06906 0.06939 1.39359 D17 -0.78391 -0.00132 0.00000 0.07885 0.07890 -0.70501 D18 -2.79161 -0.00163 0.00000 0.07609 0.07622 -2.71539 D19 -0.44742 0.00125 0.00000 0.10592 0.10654 -0.34088 D20 -2.62450 0.00096 0.00000 0.12160 0.12139 -2.50311 D21 1.68902 -0.00063 0.00000 0.08830 0.08784 1.77686 D22 -2.58005 0.00032 0.00000 0.08625 0.08708 -2.49297 D23 1.52605 0.00003 0.00000 0.10194 0.10194 1.62799 D24 -0.44362 -0.00156 0.00000 0.06864 0.06838 -0.37523 D25 1.69506 0.00013 0.00000 0.10421 0.10545 1.80052 D26 -0.48202 -0.00015 0.00000 0.11989 0.12031 -0.36171 D27 -2.45169 -0.00174 0.00000 0.08659 0.08675 -2.36493 D28 -0.03735 -0.00052 0.00000 -0.03554 -0.03491 -0.07226 D29 2.93158 -0.00007 0.00000 -0.04598 -0.04583 2.88574 D30 -3.00650 -0.00165 0.00000 -0.07371 -0.07331 -3.07981 D31 -0.03758 -0.00120 0.00000 -0.08415 -0.08423 -0.12181 D32 -2.03253 0.00272 0.00000 -0.04266 -0.04270 -2.07522 D33 -0.04167 0.00071 0.00000 -0.08171 -0.08164 -0.12330 D34 2.69637 -0.00370 0.00000 -0.11489 -0.11418 2.58220 D35 0.92832 0.00420 0.00000 0.00181 0.00093 0.92925 D36 2.91918 0.00219 0.00000 -0.03725 -0.03801 2.88118 D37 -0.62596 -0.00222 0.00000 -0.07043 -0.07055 -0.69651 D38 -1.07781 -0.00252 0.00000 -0.00310 -0.00175 -1.07957 D39 0.55132 -0.00010 0.00000 -0.01724 -0.01691 0.53441 D40 -2.98402 -0.00114 0.00000 -0.02813 -0.02728 -3.01130 D41 1.88471 -0.00200 0.00000 -0.00667 -0.00579 1.87892 D42 -2.76935 0.00042 0.00000 -0.02080 -0.02095 -2.79030 D43 -0.02150 -0.00062 0.00000 -0.03170 -0.03132 -0.05282 Item Value Threshold Converged? Maximum Force 0.047361 0.000450 NO RMS Force 0.005555 0.000300 NO Maximum Displacement 0.299438 0.001800 NO RMS Displacement 0.076739 0.001200 NO Predicted change in Energy=-7.634843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847419 1.384449 -0.547237 2 1 0 -0.886156 2.102565 -1.377974 3 1 0 -1.198742 1.759139 0.426921 4 6 0 0.023290 0.313750 -0.547921 5 1 0 0.406842 -0.066112 -1.507555 6 1 0 0.632947 0.041033 0.322029 7 6 0 -2.200417 -1.020147 0.556618 8 1 0 -2.427004 -1.265989 1.608019 9 6 0 -2.981937 -0.067440 -0.059575 10 1 0 -3.837584 0.360392 0.486249 11 6 0 -1.071217 -1.542690 -0.047485 12 1 0 -0.345539 -2.104928 0.558051 13 1 0 -1.054076 -1.776560 -1.122656 14 6 0 -2.589276 0.516875 -1.259333 15 1 0 -1.982071 -0.053459 -1.980431 16 1 0 -3.144447 1.359445 -1.691639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098779 0.000000 3 H 1.101274 1.863679 0.000000 4 C 1.380047 2.171621 2.129044 0.000000 5 H 2.144646 2.528200 3.106708 1.101046 0.000000 6 H 2.179879 3.073694 2.513559 1.096754 1.846613 7 C 2.971730 3.901443 2.957127 2.818538 3.459594 8 H 3.763647 4.757891 3.472034 3.625961 4.379176 9 C 2.627159 3.292324 2.598626 3.068416 3.685169 10 H 3.325338 3.901464 2.987222 3.997252 4.708748 11 C 2.977916 3.884886 3.338173 2.212409 2.548872 12 H 3.694495 4.662988 3.959313 2.684998 2.998262 13 H 3.219596 3.891144 3.863067 2.420833 2.282118 14 C 2.072157 2.330045 2.514012 2.715302 3.062386 15 H 2.325739 2.492474 3.113593 2.491665 2.435298 16 H 2.566441 2.398018 2.904103 3.526488 3.831155 6 7 8 9 10 6 H 0.000000 7 C 3.034647 0.000000 8 H 3.567264 1.103279 0.000000 9 C 3.636588 1.377722 2.127285 0.000000 10 H 4.484930 2.142698 2.427595 1.101406 0.000000 11 C 2.355609 1.383143 2.157641 2.413993 3.399908 12 H 2.370292 2.148796 2.477650 3.388719 4.275200 13 H 2.869983 2.169383 3.098742 2.787092 3.860448 14 C 3.620753 2.410669 3.380332 1.391052 2.151700 15 H 3.485479 2.723744 3.813813 2.165552 3.114276 16 H 4.479037 3.407097 4.277309 2.173946 2.494342 11 12 13 14 15 11 C 0.000000 12 H 1.099724 0.000000 13 H 1.100446 1.853274 0.000000 14 C 2.831058 3.900140 2.763217 0.000000 15 H 2.604563 3.651117 2.136828 1.101799 0.000000 16 H 3.927329 4.989676 3.811551 1.097737 1.852247 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 1.509289 -0.295496 -0.484408 2 1 0 2.297304 -0.931576 -0.058087 3 1 0 1.187488 -0.551089 -1.506132 4 6 0 1.299216 0.997069 -0.048891 5 1 0 1.631703 1.284496 0.960634 6 1 0 1.155729 1.840920 -0.734600 7 6 0 -1.406105 0.262421 -0.341623 8 1 0 -2.111681 0.474871 -1.162750 9 6 0 -0.991058 -1.040929 -0.176903 10 1 0 -1.423678 -1.827147 -0.815492 11 6 0 -0.849712 1.304058 0.378449 12 1 0 -1.023681 2.339859 0.052495 13 1 0 -0.596816 1.192119 1.443575 14 6 0 0.107311 -1.349457 0.618976 15 1 0 0.354690 -0.720623 1.489226 16 1 0 0.515295 -2.367833 0.657525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4584841 3.8114762 2.4885671 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 142.4330686912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990884 0.006396 0.003119 -0.134526 Ang= 15.48 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) = 0.119893308620 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000824362 -0.002242818 0.002696245 2 1 -0.001046466 -0.001290369 -0.001716328 3 1 0.000231445 0.003704935 -0.001013973 4 6 0.005242207 -0.006674749 -0.000566355 5 1 0.001526446 0.001089744 0.000573830 6 1 -0.002909528 0.000289775 0.002897127 7 6 0.011753867 -0.016099401 0.008111503 8 1 0.002337502 -0.000102504 0.000796868 9 6 -0.012821922 0.018398973 -0.015104780 10 1 -0.000490110 0.000198120 0.000519713 11 6 0.000002334 0.001580704 0.000051254 12 1 -0.000012935 0.000448339 -0.001041616 13 1 0.001568874 0.003608675 0.000374696 14 6 0.000080200 -0.002300824 0.004998983 15 1 -0.003725203 -0.000755048 -0.003386307 16 1 -0.000912352 0.000146446 0.001809139 ------------------------------------------------------------------- Cartesian Forces: Max 0.018398973 RMS 0.005414598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022401407 RMS 0.002948261 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 --- -0.14072 -0.00506 0.00941 0.01031 0.01562 Eigenvalues --- 0.01706 0.01988 0.02092 0.02689 0.02877 Eigenvalues --- 0.03138 0.03243 0.03502 0.04197 0.04429 Eigenvalues --- 0.04602 0.04723 0.05434 0.05718 0.06622 Eigenvalues --- 0.07445 0.07599 0.08234 0.08793 0.09510 Eigenvalues --- 0.09999 0.14085 0.15592 0.31369 0.31741 Eigenvalues --- 0.33570 0.34421 0.34782 0.38396 0.38916 Eigenvalues --- 0.38972 0.39402 0.41520 0.42931 0.46270 Eigenvalues --- 0.53978 0.90857 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 D4 1 0.59221 0.58886 0.21707 -0.18022 -0.14927 R12 D42 D2 D39 D34 1 -0.14896 -0.13513 0.13189 -0.13081 0.12926 RFO step: Lambda0=1.287629528D-04 Lambda=-7.64563427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09343391 RMS(Int)= 0.00452134 Iteration 2 RMS(Cart)= 0.00550731 RMS(Int)= 0.00145337 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00145335 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07639 0.00049 0.00000 0.00148 0.00148 2.07787 R2 2.08111 0.00029 0.00000 -0.00158 -0.00158 2.07953 R3 2.60791 0.00443 0.00000 0.00455 0.00344 2.61135 R4 3.91581 0.00314 0.00000 0.03638 0.03558 3.95139 R5 2.08068 -0.00034 0.00000 -0.00089 -0.00089 2.07979 R6 2.07257 0.00061 0.00000 0.00254 0.00254 2.07511 R7 4.18085 -0.00438 0.00000 -0.07920 -0.07968 4.10116 R8 2.08490 0.00030 0.00000 -0.00098 -0.00098 2.08391 R9 2.60352 0.02240 0.00000 0.02237 0.02389 2.62740 R10 2.61376 -0.00095 0.00000 -0.00215 -0.00206 2.61170 R11 2.08136 0.00072 0.00000 0.00011 0.00011 2.08147 R12 2.62871 -0.00615 0.00000 -0.01206 -0.01060 2.61811 R13 2.07818 -0.00081 0.00000 -0.00011 -0.00011 2.07807 R14 2.07954 -0.00111 0.00000 -0.00008 -0.00008 2.07946 R15 2.08210 0.00055 0.00000 -0.00094 -0.00094 2.08116 R16 2.07442 -0.00014 0.00000 0.00101 0.00101 2.07543 A1 2.02103 -0.00034 0.00000 -0.00575 -0.00698 2.01406 A2 2.12813 -0.00043 0.00000 -0.01441 -0.01425 2.11388 A3 1.55498 -0.00243 0.00000 -0.01388 -0.00991 1.54507 A4 2.05520 0.00040 0.00000 0.01388 0.01547 2.07067 A5 1.75002 -0.00213 0.00000 -0.05165 -0.05099 1.69904 A6 1.77762 0.00510 0.00000 0.07423 0.06811 1.84573 A7 2.08046 -0.00016 0.00000 -0.00379 -0.00251 2.07795 A8 2.14509 -0.00063 0.00000 -0.01976 -0.02081 2.12428 A9 1.91641 -0.00088 0.00000 0.00948 0.00329 1.91969 A10 1.99534 0.00086 0.00000 0.01356 0.01340 2.00874 A11 1.65087 0.00054 0.00000 -0.01929 -0.01785 1.63302 A12 1.45748 0.00035 0.00000 0.03878 0.04289 1.50037 A13 2.05309 0.00140 0.00000 -0.00002 0.00054 2.05363 A14 2.09406 -0.00313 0.00000 -0.00391 -0.00332 2.09074 A15 2.12823 0.00151 0.00000 0.00028 -0.00140 2.12683 A16 2.08019 0.00053 0.00000 -0.00857 -0.00860 2.07159 A17 2.11308 -0.00246 0.00000 -0.00446 -0.00474 2.10835 A18 2.07550 0.00183 0.00000 0.01222 0.01240 2.08790 A19 1.75755 0.00043 0.00000 0.01373 0.01075 1.76830 A20 1.79989 -0.00033 0.00000 -0.01114 -0.00964 1.79025 A21 1.52040 -0.00236 0.00000 -0.01028 -0.00965 1.51075 A22 2.08447 -0.00091 0.00000 -0.00278 -0.00151 2.08296 A23 2.11734 0.00177 0.00000 0.00874 0.00802 2.12536 A24 2.00319 0.00013 0.00000 -0.00292 -0.00317 2.00002 A25 1.68782 -0.00169 0.00000 0.01086 0.00792 1.69574 A26 1.54917 0.00241 0.00000 0.01783 0.01796 1.56713 A27 1.81224 0.00158 0.00000 -0.02084 -0.01894 1.79330 A28 2.09740 0.00025 0.00000 0.00674 0.00656 2.10396 A29 2.11684 -0.00057 0.00000 -0.00823 -0.00772 2.10912 A30 2.00236 -0.00048 0.00000 -0.00094 -0.00098 2.00138 D1 -0.41056 0.00040 0.00000 0.11680 0.11689 -0.29367 D2 2.33781 0.00083 0.00000 0.08965 0.09140 2.42921 D3 -2.28462 0.00041 0.00000 0.13680 0.13863 -2.14599 D4 -3.11842 0.00145 0.00000 0.13424 0.13309 -2.98534 D5 -0.37005 0.00187 0.00000 0.10710 0.10759 -0.26246 D6 1.29070 0.00145 0.00000 0.15425 0.15483 1.44553 D7 1.27219 0.00065 0.00000 0.14423 0.14444 1.41663 D8 -2.26262 0.00108 0.00000 0.11709 0.11894 -2.14368 D9 -0.60187 0.00066 0.00000 0.16424 0.16618 -0.43569 D10 -2.75170 -0.00024 0.00000 -0.13756 -0.13760 -2.88930 D11 1.43289 -0.00072 0.00000 -0.14702 -0.14707 1.28582 D12 -0.57749 -0.00101 0.00000 -0.14880 -0.14879 -0.72628 D13 -0.72592 -0.00121 0.00000 -0.14977 -0.14891 -0.87483 D14 -2.82452 -0.00169 0.00000 -0.15924 -0.15838 -2.98289 D15 1.44829 -0.00198 0.00000 -0.16102 -0.16011 1.28819 D16 1.39359 0.00020 0.00000 -0.12796 -0.12894 1.26465 D17 -0.70501 -0.00028 0.00000 -0.13742 -0.13841 -0.84342 D18 -2.71539 -0.00057 0.00000 -0.13921 -0.14013 -2.85552 D19 -0.34088 -0.00168 0.00000 -0.16628 -0.16535 -0.50623 D20 -2.50311 -0.00073 0.00000 -0.16455 -0.16431 -2.66742 D21 1.77686 -0.00030 0.00000 -0.15857 -0.15846 1.61840 D22 -2.49297 -0.00147 0.00000 -0.15588 -0.15508 -2.64805 D23 1.62799 -0.00052 0.00000 -0.15415 -0.15404 1.47394 D24 -0.37523 -0.00009 0.00000 -0.14817 -0.14819 -0.52342 D25 1.80052 -0.00230 0.00000 -0.17270 -0.17134 1.62918 D26 -0.36171 -0.00136 0.00000 -0.17097 -0.17031 -0.53202 D27 -2.36493 -0.00093 0.00000 -0.16498 -0.16445 -2.52938 D28 -0.07226 0.00122 0.00000 0.02474 0.02494 -0.04732 D29 2.88574 0.00084 0.00000 0.02086 0.02045 2.90620 D30 -3.07981 0.00334 0.00000 0.05625 0.05706 -3.02275 D31 -0.12181 0.00297 0.00000 0.05238 0.05258 -0.06923 D32 -2.07522 0.00101 0.00000 0.06828 0.06773 -2.00750 D33 -0.12330 0.00051 0.00000 0.06281 0.06259 -0.06071 D34 2.58220 0.00315 0.00000 0.07008 0.07072 2.65291 D35 0.92925 -0.00082 0.00000 0.03634 0.03523 0.96448 D36 2.88118 -0.00132 0.00000 0.03087 0.03010 2.91127 D37 -0.69651 0.00132 0.00000 0.03814 0.03822 -0.65829 D38 -1.07957 0.00150 0.00000 0.00241 0.00408 -1.07548 D39 0.53441 0.00336 0.00000 0.03052 0.03080 0.56521 D40 -3.01130 0.00094 0.00000 0.02329 0.02443 -2.98687 D41 1.87892 0.00099 0.00000 -0.00359 -0.00262 1.87630 D42 -2.79030 0.00285 0.00000 0.02452 0.02410 -2.76620 D43 -0.05282 0.00043 0.00000 0.01729 0.01773 -0.03509 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.002948 0.000300 NO Maximum Displacement 0.308846 0.001800 NO RMS Displacement 0.092986 0.001200 NO Predicted change in Energy=-5.994696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832252 1.360119 -0.604939 2 1 0 -0.833109 1.980237 -1.512951 3 1 0 -1.214030 1.851614 0.302609 4 6 0 0.041941 0.299014 -0.465666 5 1 0 0.543134 -0.101566 -1.359875 6 1 0 0.549493 0.090292 0.485463 7 6 0 -2.190485 -1.044877 0.538000 8 1 0 -2.384333 -1.315776 1.589243 9 6 0 -2.991581 -0.062857 -0.033830 10 1 0 -3.808882 0.368243 0.565669 11 6 0 -1.065281 -1.531403 -0.100181 12 1 0 -0.344286 -2.138204 0.466586 13 1 0 -1.038436 -1.686793 -1.189228 14 6 0 -2.641766 0.525473 -1.238383 15 1 0 -2.102502 -0.050347 -2.006820 16 1 0 -3.190434 1.397154 -1.619614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099561 0.000000 3 H 1.100439 1.859544 0.000000 4 C 1.381866 2.165417 2.139691 0.000000 5 H 2.144327 2.500277 3.109082 1.100576 0.000000 6 H 2.170404 3.078496 2.499141 1.098099 1.855296 7 C 2.989166 3.898742 3.065703 2.792332 3.458964 8 H 3.792599 4.784727 3.613502 3.566091 4.329164 9 C 2.648344 3.319795 2.634024 3.085400 3.775461 10 H 3.348800 3.971701 3.000474 3.987140 4.782100 11 C 2.944483 3.792287 3.410157 2.170241 2.493644 12 H 3.691143 4.595549 4.086807 2.637859 2.875998 13 H 3.109273 3.687014 3.844053 2.373645 2.245758 14 C 2.090987 2.337300 2.484298 2.801903 3.248312 15 H 2.359707 2.445105 3.120945 2.663802 2.724069 16 H 2.567481 2.430708 2.794216 3.603575 4.031520 6 7 8 9 10 6 H 0.000000 7 C 2.966285 0.000000 8 H 3.435505 1.102758 0.000000 9 C 3.582224 1.390363 2.138439 0.000000 10 H 4.367965 2.148694 2.431659 1.101466 0.000000 11 C 2.362280 1.382051 2.154193 2.423151 3.402846 12 H 2.401123 2.146838 2.469522 3.400831 4.277326 13 H 2.912755 2.173152 3.109501 2.790500 3.870169 14 C 3.653103 2.413543 3.384071 1.385442 2.154410 15 H 3.642022 2.733667 3.822618 2.164095 3.115228 16 H 4.486233 3.408623 4.278615 2.164691 2.493310 11 12 13 14 15 11 C 0.000000 12 H 1.099666 0.000000 13 H 1.100405 1.851306 0.000000 14 C 2.830468 3.909029 2.732619 0.000000 15 H 2.627666 3.683504 2.116282 1.101304 0.000000 16 H 3.924462 4.995152 3.785110 1.098272 1.851698 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 1.470006 -0.510885 -0.414670 2 1 0 2.143010 -1.192302 0.125487 3 1 0 1.192015 -0.829271 -1.430701 4 6 0 1.416428 0.834598 -0.104256 5 1 0 1.831634 1.178787 0.855122 6 1 0 1.345587 1.604506 -0.884028 7 6 0 -1.345580 0.488932 -0.325490 8 1 0 -1.995660 0.847661 -1.140834 9 6 0 -1.144605 -0.882466 -0.216017 10 1 0 -1.673725 -1.551767 -0.912649 11 6 0 -0.613949 1.395115 0.418562 12 1 0 -0.644398 2.461296 0.150991 13 1 0 -0.330414 1.192845 1.462395 14 6 0 -0.138996 -1.389909 0.590644 15 1 0 0.156476 -0.866040 1.513209 16 1 0 0.115656 -2.458018 0.568369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4069182 3.8364470 2.4677696 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 142.2747483251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997103 -0.004741 0.002958 0.075854 Ang= -8.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115103906231 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 0.000727873 -0.000996576 0.001361337 2 1 -0.000691840 -0.001184555 -0.001241130 3 1 -0.000017995 0.001961818 -0.000810601 4 6 0.001320393 -0.001987728 -0.000554624 5 1 0.001213900 0.000327154 0.000857716 6 1 -0.002187268 -0.000076399 0.001247871 7 6 0.005263617 -0.005647821 0.003007904 8 1 0.001115881 -0.000520390 0.000191526 9 6 -0.004154841 0.006763199 -0.005461390 10 1 -0.000348745 0.000038846 -0.000108311 11 6 -0.000540717 -0.000033978 0.000099987 12 1 0.000247828 0.000389177 -0.000744719 13 1 -0.000152920 0.001541286 0.000335690 14 6 -0.000269085 -0.000843949 0.001993764 15 1 -0.000989720 0.000139653 -0.001332378 16 1 -0.000536360 0.000130264 0.001157358 ------------------------------------------------------------------- Cartesian Forces: Max 0.006763199 RMS 0.002050913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008439803 RMS 0.001122345 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14075 0.00155 0.00937 0.01038 0.01559 Eigenvalues --- 0.01677 0.01954 0.02103 0.02724 0.02796 Eigenvalues --- 0.03138 0.03243 0.03499 0.04218 0.04492 Eigenvalues --- 0.04604 0.04690 0.05473 0.05739 0.06660 Eigenvalues --- 0.07492 0.07653 0.08352 0.08770 0.09332 Eigenvalues --- 0.10146 0.14481 0.15638 0.31372 0.31745 Eigenvalues --- 0.33792 0.34435 0.35380 0.38451 0.38918 Eigenvalues --- 0.38981 0.39473 0.41527 0.43071 0.46343 Eigenvalues --- 0.54863 0.91363 Eigenvectors required to have negative eigenvalues: R7 R4 R9 R10 R12 1 -0.59406 -0.59284 -0.21153 0.17652 0.15278 D4 D42 D2 D34 D39 1 0.14525 0.13484 -0.13304 -0.13046 0.12905 RFO step: Lambda0=2.228487329D-05 Lambda=-2.79561602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07855271 RMS(Int)= 0.00342110 Iteration 2 RMS(Cart)= 0.00410672 RMS(Int)= 0.00100009 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00100008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07787 0.00036 0.00000 0.00221 0.00221 2.08008 R2 2.07953 0.00021 0.00000 -0.00126 -0.00126 2.07827 R3 2.61135 0.00107 0.00000 -0.00136 -0.00190 2.60945 R4 3.95139 0.00081 0.00000 0.00504 0.00480 3.95619 R5 2.07979 -0.00026 0.00000 -0.00259 -0.00259 2.07719 R6 2.07511 0.00008 0.00000 0.00187 0.00187 2.07697 R7 4.10116 -0.00169 0.00000 -0.04654 -0.04684 4.05433 R8 2.08391 0.00011 0.00000 -0.00056 -0.00056 2.08335 R9 2.62740 0.00844 0.00000 0.01225 0.01291 2.64032 R10 2.61170 -0.00137 0.00000 -0.00700 -0.00709 2.60460 R11 2.08147 0.00022 0.00000 0.00061 0.00061 2.08208 R12 2.61811 -0.00236 0.00000 -0.00602 -0.00525 2.61286 R13 2.07807 -0.00044 0.00000 -0.00153 -0.00153 2.07654 R14 2.07946 -0.00055 0.00000 -0.00069 -0.00069 2.07877 R15 2.08116 0.00037 0.00000 0.00005 0.00005 2.08121 R16 2.07543 -0.00003 0.00000 0.00067 0.00067 2.07610 A1 2.01406 -0.00023 0.00000 -0.00092 -0.00131 2.01275 A2 2.11388 -0.00018 0.00000 -0.01635 -0.01642 2.09747 A3 1.54507 -0.00080 0.00000 0.00148 0.00409 1.54916 A4 2.07067 0.00045 0.00000 0.01645 0.01738 2.08806 A5 1.69904 -0.00085 0.00000 -0.03276 -0.03166 1.66737 A6 1.84573 0.00141 0.00000 0.02968 0.02526 1.87099 A7 2.07795 0.00012 0.00000 0.01241 0.01310 2.09105 A8 2.12428 -0.00029 0.00000 -0.01921 -0.01945 2.10483 A9 1.91969 0.00009 0.00000 0.01984 0.01551 1.93521 A10 2.00874 0.00025 0.00000 0.00378 0.00374 2.01248 A11 1.63302 -0.00006 0.00000 -0.03072 -0.02947 1.60355 A12 1.50037 -0.00022 0.00000 0.01681 0.01944 1.51981 A13 2.05363 0.00115 0.00000 0.01123 0.01147 2.06510 A14 2.09074 -0.00148 0.00000 -0.00120 -0.00084 2.08989 A15 2.12683 0.00026 0.00000 -0.01065 -0.01136 2.11548 A16 2.07159 0.00038 0.00000 -0.00226 -0.00242 2.06917 A17 2.10835 -0.00070 0.00000 0.00239 0.00241 2.11076 A18 2.08790 0.00030 0.00000 0.00076 0.00077 2.08867 A19 1.76830 -0.00007 0.00000 -0.00792 -0.01007 1.75823 A20 1.79025 -0.00024 0.00000 -0.01743 -0.01591 1.77434 A21 1.51075 -0.00065 0.00000 0.00363 0.00380 1.51455 A22 2.08296 -0.00019 0.00000 0.01086 0.01121 2.09417 A23 2.12536 0.00046 0.00000 -0.00208 -0.00230 2.12306 A24 2.00002 0.00014 0.00000 -0.00025 -0.00039 1.99963 A25 1.69574 -0.00064 0.00000 0.02232 0.02037 1.71611 A26 1.56713 0.00060 0.00000 -0.01849 -0.01860 1.54854 A27 1.79330 0.00062 0.00000 -0.00928 -0.00772 1.78558 A28 2.10396 0.00013 0.00000 0.00747 0.00781 2.11177 A29 2.10912 -0.00026 0.00000 -0.00773 -0.00760 2.10152 A30 2.00138 -0.00006 0.00000 0.00213 0.00189 2.00327 D1 -0.29367 0.00060 0.00000 0.11477 0.11486 -0.17881 D2 2.42921 0.00089 0.00000 0.10752 0.10876 2.53796 D3 -2.14599 0.00055 0.00000 0.13337 0.13448 -2.01151 D4 -2.98534 0.00057 0.00000 0.11687 0.11591 -2.86943 D5 -0.26246 0.00086 0.00000 0.10961 0.10980 -0.15266 D6 1.44553 0.00052 0.00000 0.13546 0.13553 1.58106 D7 1.41663 0.00047 0.00000 0.12980 0.12976 1.54639 D8 -2.14368 0.00076 0.00000 0.12255 0.12365 -2.02003 D9 -0.43569 0.00042 0.00000 0.14840 0.14938 -0.28631 D10 -2.88930 -0.00038 0.00000 -0.13544 -0.13519 -3.02449 D11 1.28582 -0.00055 0.00000 -0.14191 -0.14164 1.14418 D12 -0.72628 -0.00070 0.00000 -0.13855 -0.13844 -0.86472 D13 -0.87483 -0.00075 0.00000 -0.13726 -0.13691 -1.01174 D14 -2.98289 -0.00092 0.00000 -0.14372 -0.14336 -3.12625 D15 1.28819 -0.00107 0.00000 -0.14036 -0.14016 1.14803 D16 1.26465 -0.00015 0.00000 -0.12309 -0.12315 1.14150 D17 -0.84342 -0.00032 0.00000 -0.12955 -0.12960 -0.97302 D18 -2.85552 -0.00047 0.00000 -0.12619 -0.12639 -2.98192 D19 -0.50623 -0.00076 0.00000 -0.14594 -0.14584 -0.65206 D20 -2.66742 -0.00043 0.00000 -0.14785 -0.14811 -2.81553 D21 1.61840 -0.00042 0.00000 -0.14776 -0.14797 1.47043 D22 -2.64805 -0.00090 0.00000 -0.15128 -0.15098 -2.79903 D23 1.47394 -0.00056 0.00000 -0.15319 -0.15326 1.32069 D24 -0.52342 -0.00056 0.00000 -0.15310 -0.15311 -0.67654 D25 1.62918 -0.00115 0.00000 -0.15718 -0.15652 1.47266 D26 -0.53202 -0.00081 0.00000 -0.15909 -0.15879 -0.69081 D27 -2.52938 -0.00081 0.00000 -0.15900 -0.15865 -2.68804 D28 -0.04732 0.00024 0.00000 0.00321 0.00326 -0.04406 D29 2.90620 0.00016 0.00000 0.00869 0.00801 2.91421 D30 -3.02275 0.00085 0.00000 0.00745 0.00822 -3.01453 D31 -0.06923 0.00077 0.00000 0.01294 0.01297 -0.05626 D32 -2.00750 0.00022 0.00000 0.04042 0.03969 -1.96780 D33 -0.06071 -0.00021 0.00000 0.01835 0.01805 -0.04266 D34 2.65291 0.00094 0.00000 0.04154 0.04199 2.69490 D35 0.96448 -0.00016 0.00000 0.03721 0.03579 1.00027 D36 2.91127 -0.00059 0.00000 0.01514 0.01415 2.92542 D37 -0.65829 0.00056 0.00000 0.03833 0.03809 -0.62020 D38 -1.07548 0.00051 0.00000 0.00953 0.01110 -1.06438 D39 0.56521 0.00086 0.00000 0.00250 0.00292 0.56813 D40 -2.98687 0.00028 0.00000 0.00833 0.00940 -2.97747 D41 1.87630 0.00045 0.00000 0.01475 0.01557 1.89187 D42 -2.76620 0.00080 0.00000 0.00771 0.00739 -2.75881 D43 -0.03509 0.00022 0.00000 0.01355 0.01387 -0.02122 Item Value Threshold Converged? Maximum Force 0.008440 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.260893 0.001800 NO RMS Displacement 0.078357 0.001200 NO Predicted change in Energy=-2.134872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819108 1.351245 -0.657341 2 1 0 -0.783981 1.869745 -1.627668 3 1 0 -1.212016 1.946249 0.179975 4 6 0 0.033202 0.294856 -0.403595 5 1 0 0.626604 -0.137158 -1.221816 6 1 0 0.435384 0.130563 0.605984 7 6 0 -2.174929 -1.066566 0.532048 8 1 0 -2.340548 -1.364841 1.580393 9 6 0 -2.987390 -0.066874 -0.008952 10 1 0 -3.789492 0.356017 0.616936 11 6 0 -1.066113 -1.529100 -0.143446 12 1 0 -0.330607 -2.159714 0.375057 13 1 0 -1.054410 -1.619762 -1.239680 14 6 0 -2.666651 0.536898 -1.210761 15 1 0 -2.153133 -0.023498 -2.007745 16 1 0 -3.219618 1.422263 -1.553306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100731 0.000000 3 H 1.099775 1.859204 0.000000 4 C 1.380861 2.155555 2.149005 0.000000 5 H 2.150362 2.486388 3.112254 1.099203 0.000000 6 H 2.158659 3.082337 2.488399 1.099086 1.857173 7 C 3.016406 3.901413 3.182485 2.757669 3.433428 8 H 3.833974 4.814259 3.768032 3.510767 4.261874 9 C 2.670752 3.350484 2.690783 3.067665 3.812733 10 H 3.381929 4.045085 3.059927 3.957046 4.808964 11 C 2.936237 3.719497 3.493414 2.145457 2.442473 12 H 3.692061 4.522499 4.204030 2.600686 2.748998 13 H 3.036671 3.521409 3.841444 2.355355 2.241483 14 C 2.093525 2.344085 2.456905 2.828305 3.361547 15 H 2.343743 2.367151 3.090586 2.730331 2.890941 16 H 2.563248 2.477518 2.703570 3.629562 4.163544 6 7 8 9 10 6 H 0.000000 7 C 2.872685 0.000000 8 H 3.300228 1.102463 0.000000 9 C 3.483175 1.397196 2.151543 0.000000 10 H 4.230902 2.153546 2.447251 1.101789 0.000000 11 C 2.360216 1.378297 2.150066 2.418160 3.398329 12 H 2.425992 2.149684 2.474776 3.403812 4.283841 13 H 2.947813 2.168088 3.109975 2.768133 3.851155 14 C 3.617774 2.418733 3.393154 1.382664 2.152665 15 H 3.681811 2.745726 3.835239 2.166342 3.116192 16 H 4.437348 3.410916 4.284948 2.157890 2.484268 11 12 13 14 15 11 C 0.000000 12 H 1.098858 0.000000 13 H 1.100039 1.850085 0.000000 14 C 2.822983 3.904310 2.692831 0.000000 15 H 2.631361 3.682766 2.084508 1.101330 0.000000 16 H 3.916099 4.989542 3.747052 1.098627 1.853140 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 1.494290 -0.515949 -0.358220 2 1 0 2.149603 -1.123296 0.284665 3 1 0 1.296832 -0.933143 -1.356451 4 6 0 1.390834 0.845896 -0.154617 5 1 0 1.826379 1.298134 0.747619 6 1 0 1.254819 1.529833 -1.004159 7 6 0 -1.341624 0.510974 -0.316601 8 1 0 -1.983710 0.905550 -1.121249 9 6 0 -1.150085 -0.870845 -0.238852 10 1 0 -1.680109 -1.517211 -0.956644 11 6 0 -0.596743 1.379564 0.451780 12 1 0 -0.613317 2.456763 0.235320 13 1 0 -0.286391 1.123470 1.475588 14 6 0 -0.160395 -1.407233 0.563994 15 1 0 0.132478 -0.918288 1.506377 16 1 0 0.085751 -2.476251 0.504030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4049625 3.8545769 2.4649752 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 142.3275207110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001620 0.001477 0.001248 Ang= -0.29 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) = 0.113040353955 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 0.000828616 0.000664513 -0.001070802 2 1 -0.000479906 -0.000212885 -0.000361924 3 1 -0.000072192 0.000608821 -0.000450574 4 6 0.002265873 -0.000421911 0.002467540 5 1 0.001030414 0.000415762 -0.000016622 6 1 -0.000625236 0.000027235 0.000540631 7 6 -0.000784983 -0.000022362 0.001340498 8 1 0.000001930 0.000016295 -0.000261481 9 6 -0.001469345 0.001504619 -0.000256936 10 1 0.000047192 -0.000101429 -0.000092042 11 6 0.002282955 -0.001634444 -0.001348036 12 1 -0.000008426 -0.000305082 -0.000093789 13 1 -0.000548931 -0.000033579 -0.000344241 14 6 -0.000660622 -0.000286912 0.000517239 15 1 -0.001489676 -0.000252402 -0.001105700 16 1 -0.000317663 0.000033759 0.000536239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002467540 RMS 0.000895322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002716752 RMS 0.000690969 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 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14058 0.00176 0.00918 0.01049 0.01465 Eigenvalues --- 0.01575 0.01918 0.02113 0.02742 0.02876 Eigenvalues --- 0.03222 0.03245 0.03459 0.04232 0.04495 Eigenvalues --- 0.04627 0.05017 0.05566 0.05753 0.06686 Eigenvalues --- 0.07214 0.07724 0.08280 0.08826 0.09396 Eigenvalues --- 0.10461 0.14769 0.15658 0.31373 0.31748 Eigenvalues --- 0.33792 0.34449 0.35433 0.38497 0.38925 Eigenvalues --- 0.38991 0.39493 0.41534 0.43103 0.46396 Eigenvalues --- 0.55162 0.91602 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 -0.59726 -0.59165 -0.21087 0.17115 0.15668 D4 D42 D2 D39 D34 1 0.14433 0.13606 -0.13532 0.12987 -0.12865 RFO step: Lambda0=1.304397533D-05 Lambda=-1.67597920D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07385413 RMS(Int)= 0.00284708 Iteration 2 RMS(Cart)= 0.00355939 RMS(Int)= 0.00100248 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00100247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 0.00020 0.00000 -0.00157 -0.00157 2.07851 R2 2.07827 0.00001 0.00000 -0.00124 -0.00124 2.07703 R3 2.60945 0.00229 0.00000 0.00095 0.00015 2.60960 R4 3.95619 0.00198 0.00000 0.03796 0.03765 3.99384 R5 2.07719 0.00041 0.00000 0.00207 0.00207 2.07926 R6 2.07697 0.00026 0.00000 0.00031 0.00031 2.07728 R7 4.05433 0.00113 0.00000 -0.04400 -0.04433 4.01000 R8 2.08335 -0.00025 0.00000 -0.00092 -0.00092 2.08243 R9 2.64032 0.00180 0.00000 -0.00121 -0.00034 2.63998 R10 2.60460 0.00272 0.00000 0.01396 0.01390 2.61850 R11 2.08208 -0.00013 0.00000 -0.00024 -0.00024 2.08184 R12 2.61286 -0.00031 0.00000 0.00106 0.00202 2.61488 R13 2.07654 0.00013 0.00000 0.00025 0.00025 2.07679 R14 2.07877 0.00034 0.00000 0.00147 0.00147 2.08024 R15 2.08121 0.00023 0.00000 -0.00036 -0.00036 2.08085 R16 2.07610 0.00002 0.00000 -0.00018 -0.00018 2.07592 A1 2.01275 -0.00016 0.00000 -0.00432 -0.00466 2.00809 A2 2.09747 0.00026 0.00000 0.00353 0.00316 2.10062 A3 1.54916 -0.00039 0.00000 0.01041 0.01237 1.56152 A4 2.08806 -0.00015 0.00000 0.00369 0.00478 2.09284 A5 1.66737 -0.00125 0.00000 -0.06440 -0.06300 1.60437 A6 1.87099 0.00165 0.00000 0.04412 0.03958 1.91056 A7 2.09105 -0.00001 0.00000 -0.00456 -0.00378 2.08726 A8 2.10483 -0.00007 0.00000 -0.00673 -0.00712 2.09772 A9 1.93521 -0.00091 0.00000 -0.00557 -0.01020 1.92501 A10 2.01248 0.00007 0.00000 0.00400 0.00384 2.01632 A11 1.60355 0.00035 0.00000 -0.01333 -0.01211 1.59144 A12 1.51981 0.00067 0.00000 0.03898 0.04150 1.56131 A13 2.06510 -0.00050 0.00000 -0.00423 -0.00358 2.06152 A14 2.08989 -0.00069 0.00000 -0.00347 -0.00276 2.08714 A15 2.11548 0.00117 0.00000 0.00807 0.00665 2.12212 A16 2.06917 -0.00005 0.00000 -0.00221 -0.00212 2.06705 A17 2.11076 -0.00018 0.00000 -0.00033 -0.00072 2.11004 A18 2.08867 0.00023 0.00000 0.00416 0.00434 2.09301 A19 1.75823 -0.00079 0.00000 -0.01404 -0.01598 1.74225 A20 1.77434 0.00023 0.00000 0.00305 0.00406 1.77839 A21 1.51455 0.00070 0.00000 0.03079 0.03112 1.54567 A22 2.09417 0.00000 0.00000 -0.00472 -0.00390 2.09026 A23 2.12306 -0.00006 0.00000 -0.00906 -0.00956 2.11350 A24 1.99963 0.00004 0.00000 0.00701 0.00669 2.00632 A25 1.71611 -0.00081 0.00000 -0.00526 -0.00718 1.70894 A26 1.54854 0.00119 0.00000 0.01940 0.01964 1.56817 A27 1.78558 0.00047 0.00000 -0.00856 -0.00740 1.77818 A28 2.11177 -0.00002 0.00000 -0.00303 -0.00299 2.10877 A29 2.10152 -0.00008 0.00000 -0.00184 -0.00160 2.09992 A30 2.00327 -0.00020 0.00000 0.00308 0.00301 2.00628 D1 -0.17881 0.00018 0.00000 0.08810 0.08806 -0.09074 D2 2.53796 0.00016 0.00000 0.06938 0.07046 2.60843 D3 -2.01151 0.00037 0.00000 0.11149 0.11242 -1.89908 D4 -2.86943 0.00035 0.00000 0.08191 0.08091 -2.78852 D5 -0.15266 0.00033 0.00000 0.06318 0.06331 -0.08935 D6 1.58106 0.00054 0.00000 0.10530 0.10527 1.68632 D7 1.54639 0.00086 0.00000 0.13037 0.13056 1.67695 D8 -2.02003 0.00084 0.00000 0.11165 0.11296 -1.90707 D9 -0.28631 0.00105 0.00000 0.15376 0.15492 -0.13139 D10 -3.02449 0.00001 0.00000 -0.10502 -0.10478 -3.12927 D11 1.14418 -0.00011 0.00000 -0.10468 -0.10436 1.03982 D12 -0.86472 -0.00022 0.00000 -0.11165 -0.11134 -0.97606 D13 -1.01174 -0.00021 0.00000 -0.10976 -0.10950 -1.12124 D14 -3.12625 -0.00034 0.00000 -0.10942 -0.10908 3.04785 D15 1.14803 -0.00044 0.00000 -0.11638 -0.11606 1.03197 D16 1.14150 -0.00040 0.00000 -0.11958 -0.12025 1.02125 D17 -0.97302 -0.00052 0.00000 -0.11924 -0.11983 -1.09285 D18 -2.98192 -0.00062 0.00000 -0.12621 -0.12681 -3.10873 D19 -0.65206 -0.00037 0.00000 -0.13964 -0.13860 -0.79066 D20 -2.81553 -0.00015 0.00000 -0.13035 -0.12989 -2.94542 D21 1.47043 -0.00034 0.00000 -0.14380 -0.14351 1.32692 D22 -2.79903 -0.00026 0.00000 -0.12664 -0.12604 -2.92507 D23 1.32069 -0.00005 0.00000 -0.11735 -0.11733 1.20336 D24 -0.67654 -0.00023 0.00000 -0.13080 -0.13095 -0.80749 D25 1.47266 -0.00032 0.00000 -0.13166 -0.13077 1.34189 D26 -0.69081 -0.00011 0.00000 -0.12237 -0.12205 -0.81287 D27 -2.68804 -0.00029 0.00000 -0.13582 -0.13568 -2.82371 D28 -0.04406 0.00048 0.00000 0.04062 0.04068 -0.00339 D29 2.91421 0.00055 0.00000 0.05118 0.05073 2.96494 D30 -3.01453 0.00069 0.00000 0.03849 0.03892 -2.97562 D31 -0.05626 0.00076 0.00000 0.04904 0.04897 -0.00729 D32 -1.96780 0.00046 0.00000 0.02306 0.02251 -1.94529 D33 -0.04266 0.00021 0.00000 0.01521 0.01506 -0.02760 D34 2.69490 0.00014 0.00000 -0.00295 -0.00253 2.69237 D35 1.00027 0.00027 0.00000 0.02518 0.02423 1.02451 D36 2.92542 0.00002 0.00000 0.01733 0.01678 2.94220 D37 -0.62020 -0.00005 0.00000 -0.00083 -0.00081 -0.62101 D38 -1.06438 0.00008 0.00000 -0.00057 0.00046 -1.06392 D39 0.56813 0.00099 0.00000 0.01857 0.01870 0.58683 D40 -2.97747 0.00009 0.00000 0.01406 0.01480 -2.96267 D41 1.89187 0.00012 0.00000 0.00943 0.00998 1.90185 D42 -2.75881 0.00103 0.00000 0.02857 0.02822 -2.73059 D43 -0.02122 0.00013 0.00000 0.02406 0.02432 0.00310 Item Value Threshold Converged? Maximum Force 0.002717 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.266880 0.001800 NO RMS Displacement 0.073599 0.001200 NO Predicted change in Energy=-1.160789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801176 1.327624 -0.705580 2 1 0 -0.733082 1.765961 -1.712060 3 1 0 -1.228052 1.988427 0.061998 4 6 0 0.037666 0.294802 -0.335957 5 1 0 0.717017 -0.146399 -1.080589 6 1 0 0.346951 0.182245 0.712862 7 6 0 -2.159609 -1.075354 0.513105 8 1 0 -2.316434 -1.409299 1.551485 9 6 0 -2.979078 -0.058103 0.017805 10 1 0 -3.748866 0.365662 0.682266 11 6 0 -1.050928 -1.520729 -0.188679 12 1 0 -0.323486 -2.181774 0.302875 13 1 0 -1.057609 -1.573594 -1.288206 14 6 0 -2.703986 0.548819 -1.194914 15 1 0 -2.254398 -0.021911 -2.022347 16 1 0 -3.247735 1.453946 -1.497981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099899 0.000000 3 H 1.099118 1.855200 0.000000 4 C 1.380941 2.156854 2.151460 0.000000 5 H 2.149020 2.481666 3.105847 1.100297 0.000000 6 H 2.154545 3.091095 2.483254 1.099249 1.860489 7 C 3.017422 3.880645 3.233891 2.725115 3.417279 8 H 3.857603 4.820789 3.866225 3.465283 4.210055 9 C 2.680817 3.371073 2.693758 3.057847 3.856862 10 H 3.397111 4.097388 3.061471 3.921686 4.828455 11 C 2.905629 3.636488 3.522555 2.121999 2.410377 12 H 3.682532 4.451106 4.273973 2.583015 2.671960 13 H 2.970232 3.381951 3.813148 2.365863 2.286764 14 C 2.113450 2.373465 2.414681 2.884266 3.492802 15 H 2.380541 2.367945 3.072351 2.863175 3.119569 16 H 2.574783 2.542963 2.607360 3.672571 4.295880 6 7 8 9 10 6 H 0.000000 7 C 2.811459 0.000000 8 H 3.214020 1.101974 0.000000 9 C 3.406367 1.397015 2.148721 0.000000 10 H 4.100036 2.151948 2.440879 1.101662 0.000000 11 C 2.380538 1.385653 2.154552 2.428924 3.405273 12 H 2.491217 2.153999 2.475397 3.412244 4.285627 13 H 3.009989 2.169647 3.110543 2.773881 3.858281 14 C 3.616933 2.419011 3.395163 1.383733 2.156183 15 H 3.780220 2.747225 3.834185 2.165339 3.114255 16 H 4.407586 3.409669 4.285410 2.157795 2.487765 11 12 13 14 15 11 C 0.000000 12 H 1.098989 0.000000 13 H 1.100818 1.854821 0.000000 14 C 2.833398 3.919986 2.687731 0.000000 15 H 2.656527 3.714847 2.092602 1.101140 0.000000 16 H 3.922873 5.001278 3.742546 1.098530 1.854679 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 1.416585 -0.722342 -0.299962 2 1 0 1.967918 -1.355133 0.410942 3 1 0 1.188162 -1.196388 -1.264930 4 6 0 1.485040 0.653824 -0.207879 5 1 0 2.024575 1.115988 0.632334 6 1 0 1.395294 1.273446 -1.111407 7 6 0 -1.237841 0.712531 -0.301294 8 1 0 -1.818281 1.227685 -1.083632 9 6 0 -1.263834 -0.683980 -0.274231 10 1 0 -1.864382 -1.212209 -1.031843 11 6 0 -0.359910 1.437584 0.488369 12 1 0 -0.229535 2.514459 0.311964 13 1 0 -0.091097 1.096803 1.500006 14 6 0 -0.401607 -1.395005 0.541687 15 1 0 -0.092948 -0.995700 1.520357 16 1 0 -0.310299 -2.484626 0.436064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3674143 3.8725957 2.4621702 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 142.2429683235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997177 -0.003167 0.002046 0.074996 Ang= -8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112007687292 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.002688166 0.002057455 -0.001650703 2 1 -0.000071679 -0.000513229 -0.000637872 3 1 0.000521234 0.000935836 0.000436139 4 6 0.001236224 -0.002896742 0.000672601 5 1 0.000768521 0.000170636 0.000550117 6 1 -0.000104691 -0.000187008 0.000270616 7 6 0.001923353 -0.001390821 -0.000909750 8 1 0.000529093 0.000009817 0.000078616 9 6 0.000605907 -0.000980102 -0.001446159 10 1 0.000030345 0.000125031 -0.000298507 11 6 -0.003460879 0.002391030 0.001265299 12 1 -0.000047058 0.000123726 -0.000348200 13 1 0.000091052 -0.000003344 0.000220674 14 6 0.000877230 -0.000415560 0.001776729 15 1 -0.000125289 0.000651434 -0.000233793 16 1 -0.000085196 -0.000078156 0.000254194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003460879 RMS 0.001136937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003564350 RMS 0.000619333 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 7 8 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14038 0.00119 0.00931 0.01012 0.01498 Eigenvalues --- 0.01636 0.01906 0.02139 0.02773 0.02882 Eigenvalues --- 0.03199 0.03260 0.03466 0.04283 0.04506 Eigenvalues --- 0.04634 0.05033 0.05572 0.05758 0.06709 Eigenvalues --- 0.07144 0.07718 0.08317 0.08868 0.09398 Eigenvalues --- 0.10432 0.14976 0.15675 0.31374 0.31748 Eigenvalues --- 0.33800 0.34455 0.35498 0.38518 0.38925 Eigenvalues --- 0.38994 0.39498 0.41536 0.43110 0.46426 Eigenvalues --- 0.55246 0.91543 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 0.59624 0.59316 0.21134 -0.16822 -0.16130 D4 D42 D2 D39 D34 1 -0.14398 -0.13743 0.13500 -0.12989 0.12717 RFO step: Lambda0=1.229744899D-06 Lambda=-8.55231006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06018365 RMS(Int)= 0.00200486 Iteration 2 RMS(Cart)= 0.00243643 RMS(Int)= 0.00062410 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00062410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07851 0.00037 0.00000 0.00223 0.00223 2.08073 R2 2.07703 0.00066 0.00000 0.00371 0.00371 2.08074 R3 2.60960 0.00293 0.00000 0.00484 0.00460 2.61420 R4 3.99384 -0.00068 0.00000 -0.00263 -0.00280 3.99104 R5 2.07926 0.00003 0.00000 -0.00006 -0.00006 2.07920 R6 2.07728 0.00025 0.00000 0.00181 0.00181 2.07909 R7 4.01000 -0.00039 0.00000 -0.00087 -0.00087 4.00913 R8 2.08243 0.00000 0.00000 -0.00044 -0.00044 2.08199 R9 2.63998 -0.00050 0.00000 0.00148 0.00172 2.64170 R10 2.61850 -0.00356 0.00000 -0.01708 -0.01681 2.60170 R11 2.08184 -0.00015 0.00000 0.00012 0.00012 2.08197 R12 2.61488 -0.00106 0.00000 -0.00327 -0.00330 2.61158 R13 2.07679 -0.00026 0.00000 -0.00001 -0.00001 2.07678 R14 2.08024 -0.00022 0.00000 -0.00015 -0.00015 2.08010 R15 2.08085 -0.00021 0.00000 -0.00066 -0.00066 2.08020 R16 2.07592 -0.00009 0.00000 0.00157 0.00157 2.07749 A1 2.00809 0.00010 0.00000 0.00742 0.00721 2.01530 A2 2.10062 0.00025 0.00000 -0.01194 -0.01179 2.08883 A3 1.56152 0.00017 0.00000 0.01674 0.01776 1.57928 A4 2.09284 -0.00035 0.00000 -0.00205 -0.00185 2.09099 A5 1.60437 0.00090 0.00000 -0.00079 0.00059 1.60496 A6 1.91056 -0.00098 0.00000 0.00131 -0.00153 1.90903 A7 2.08726 0.00018 0.00000 0.00813 0.00808 2.09534 A8 2.09772 0.00008 0.00000 -0.00555 -0.00530 2.09241 A9 1.92501 -0.00061 0.00000 0.00007 -0.00260 1.92241 A10 2.01632 -0.00025 0.00000 -0.00707 -0.00704 2.00928 A11 1.59144 0.00039 0.00000 -0.01998 -0.01863 1.57281 A12 1.56131 0.00018 0.00000 0.02926 0.03017 1.59148 A13 2.06152 0.00068 0.00000 0.01139 0.01132 2.07284 A14 2.08714 -0.00014 0.00000 0.00368 0.00365 2.09079 A15 2.12212 -0.00053 0.00000 -0.01714 -0.01722 2.10490 A16 2.06705 0.00016 0.00000 0.00283 0.00287 2.06992 A17 2.11004 0.00035 0.00000 0.00582 0.00542 2.11546 A18 2.09301 -0.00051 0.00000 -0.01049 -0.01027 2.08274 A19 1.74225 0.00132 0.00000 -0.00123 -0.00269 1.73956 A20 1.77839 -0.00066 0.00000 -0.01034 -0.00933 1.76906 A21 1.54567 -0.00039 0.00000 -0.00058 -0.00044 1.54523 A22 2.09026 -0.00028 0.00000 0.00590 0.00590 2.09616 A23 2.11350 0.00019 0.00000 0.00934 0.00954 2.12303 A24 2.00632 -0.00003 0.00000 -0.01050 -0.01063 1.99569 A25 1.70894 0.00084 0.00000 0.03845 0.03730 1.74624 A26 1.56817 -0.00028 0.00000 -0.02418 -0.02465 1.54352 A27 1.77818 -0.00038 0.00000 -0.00767 -0.00664 1.77154 A28 2.10877 0.00001 0.00000 0.01692 0.01710 2.12588 A29 2.09992 -0.00002 0.00000 -0.00946 -0.00932 2.09060 A30 2.00628 -0.00008 0.00000 -0.01051 -0.01072 1.99555 D1 -0.09074 0.00035 0.00000 0.08737 0.08739 -0.00335 D2 2.60843 0.00031 0.00000 0.07418 0.07488 2.68331 D3 -1.89908 0.00018 0.00000 0.10831 0.10851 -1.79058 D4 -2.78852 0.00032 0.00000 0.10240 0.10170 -2.68682 D5 -0.08935 0.00029 0.00000 0.08920 0.08919 -0.00016 D6 1.68632 0.00016 0.00000 0.12334 0.12281 1.80913 D7 1.67695 0.00003 0.00000 0.10354 0.10293 1.77988 D8 -1.90707 -0.00001 0.00000 0.09034 0.09042 -1.81665 D9 -0.13139 -0.00014 0.00000 0.12448 0.12404 -0.00735 D10 -3.12927 -0.00038 0.00000 -0.11835 -0.11852 3.03540 D11 1.03982 -0.00042 0.00000 -0.13471 -0.13451 0.90531 D12 -0.97606 -0.00023 0.00000 -0.11757 -0.11754 -1.09360 D13 -1.12124 -0.00027 0.00000 -0.11038 -0.11063 -1.23187 D14 3.04785 -0.00031 0.00000 -0.12674 -0.12662 2.92123 D15 1.03197 -0.00012 0.00000 -0.10960 -0.10965 0.92232 D16 1.02125 -0.00051 0.00000 -0.11261 -0.11279 0.90845 D17 -1.09285 -0.00055 0.00000 -0.12897 -0.12879 -1.22164 D18 -3.10873 -0.00036 0.00000 -0.11183 -0.11182 3.06264 D19 -0.79066 -0.00019 0.00000 -0.11379 -0.11409 -0.90475 D20 -2.94542 -0.00014 0.00000 -0.11611 -0.11627 -3.06169 D21 1.32692 0.00002 0.00000 -0.10449 -0.10467 1.22225 D22 -2.92507 -0.00041 0.00000 -0.11373 -0.11404 -3.03911 D23 1.20336 -0.00036 0.00000 -0.11605 -0.11622 1.08714 D24 -0.80749 -0.00019 0.00000 -0.10443 -0.10462 -0.91211 D25 1.34189 -0.00016 0.00000 -0.10720 -0.10724 1.23465 D26 -0.81287 -0.00011 0.00000 -0.10953 -0.10942 -0.92229 D27 -2.82371 0.00006 0.00000 -0.09791 -0.09782 -2.92153 D28 -0.00339 -0.00020 0.00000 -0.00861 -0.00847 -0.01186 D29 2.96494 -0.00028 0.00000 -0.02174 -0.02210 2.94284 D30 -2.97562 -0.00020 0.00000 0.00492 0.00568 -2.96994 D31 -0.00729 -0.00028 0.00000 -0.00822 -0.00795 -0.01524 D32 -1.94529 0.00021 0.00000 0.03602 0.03564 -1.90966 D33 -0.02760 0.00017 0.00000 0.02493 0.02475 -0.00285 D34 2.69237 -0.00019 0.00000 0.03543 0.03577 2.72814 D35 1.02451 0.00028 0.00000 0.02300 0.02204 1.04655 D36 2.94220 0.00025 0.00000 0.01190 0.01115 2.95335 D37 -0.62101 -0.00011 0.00000 0.02240 0.02217 -0.59884 D38 -1.06392 -0.00014 0.00000 0.02448 0.02554 -1.03838 D39 0.58683 0.00005 0.00000 0.02257 0.02299 0.60982 D40 -2.96267 -0.00022 0.00000 0.01145 0.01213 -2.95054 D41 1.90185 -0.00015 0.00000 0.01248 0.01312 1.91497 D42 -2.73059 0.00004 0.00000 0.01058 0.01057 -2.72002 D43 0.00310 -0.00024 0.00000 -0.00054 -0.00029 0.00280 Item Value Threshold Converged? Maximum Force 0.003564 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.212655 0.001800 NO RMS Displacement 0.060154 0.001200 NO Predicted change in Energy=-5.750292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788265 1.323531 -0.752892 2 1 0 -0.693777 1.669453 -1.793941 3 1 0 -1.192966 2.061983 -0.043468 4 6 0 0.024734 0.302759 -0.293775 5 1 0 0.759447 -0.162128 -0.968057 6 1 0 0.264107 0.232406 0.777769 7 6 0 -2.155587 -1.103227 0.510573 8 1 0 -2.288411 -1.451712 1.547274 9 6 0 -2.979529 -0.079276 0.034298 10 1 0 -3.743945 0.339119 0.708405 11 6 0 -1.061834 -1.517735 -0.215617 12 1 0 -0.322175 -2.191975 0.238335 13 1 0 -1.069511 -1.527612 -1.316286 14 6 0 -2.712478 0.555991 -1.163622 15 1 0 -2.281753 0.018164 -2.022086 16 1 0 -3.260862 1.470580 -1.430825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101077 0.000000 3 H 1.101080 1.862102 0.000000 4 C 1.383377 2.152814 2.154139 0.000000 5 H 2.156128 2.479644 3.100556 1.100263 0.000000 6 H 2.154290 3.097796 2.478880 1.100208 1.857129 7 C 3.058606 3.890427 3.354423 2.716168 3.401387 8 H 3.904251 4.842339 4.009553 3.437771 4.156844 9 C 2.718304 3.409570 2.789775 3.046174 3.871888 10 H 3.441003 4.163538 3.168765 3.899824 4.831388 11 C 2.904530 3.575575 3.586253 2.121541 2.391840 12 H 3.682194 4.379367 4.351304 2.574331 2.597222 13 H 2.919851 3.254313 3.810578 2.364985 2.308873 14 C 2.111970 2.390032 2.414886 2.883243 3.550803 15 H 2.354856 2.302276 3.045913 2.896193 3.223721 16 H 2.568064 2.600255 2.559436 3.667673 4.363802 6 7 8 9 10 6 H 0.000000 7 C 2.776729 0.000000 8 H 3.153370 1.101741 0.000000 9 C 3.342315 1.397925 2.156461 0.000000 10 H 4.010072 2.154619 2.455475 1.101729 0.000000 11 C 2.409964 1.376758 2.148635 2.410223 3.390493 12 H 2.551928 2.149625 2.475358 3.400980 4.282046 13 H 3.043233 2.167275 3.113110 2.751350 3.838836 14 C 3.568441 2.421995 3.399950 1.381989 2.148358 15 H 3.790316 2.772688 3.860170 2.173730 3.113936 16 H 4.340089 3.408099 4.284218 2.151229 2.467768 11 12 13 14 15 11 C 0.000000 12 H 1.098985 0.000000 13 H 1.100741 1.848441 0.000000 14 C 2.814903 3.902608 2.657829 0.000000 15 H 2.666555 3.719430 2.087368 1.100792 0.000000 16 H 3.904161 4.983602 3.715413 1.099361 1.848718 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 1.498253 -0.607017 -0.254695 2 1 0 2.078717 -1.120154 0.527689 3 1 0 1.389633 -1.157978 -1.201807 4 6 0 1.410868 0.773582 -0.248422 5 1 0 1.917026 1.354194 0.537244 6 1 0 1.233430 1.315943 -1.189070 7 6 0 -1.300941 0.625218 -0.289020 8 1 0 -1.911047 1.114324 -1.065151 9 6 0 -1.215032 -0.770041 -0.280898 10 1 0 -1.770190 -1.337026 -1.045185 11 6 0 -0.474484 1.382961 0.509890 12 1 0 -0.421526 2.471978 0.372033 13 1 0 -0.155181 1.035409 1.504316 14 6 0 -0.291606 -1.425995 0.510874 15 1 0 -0.005139 -1.046559 1.503702 16 1 0 -0.118072 -2.502375 0.369858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000943 3.8471175 2.4551143 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 142.2303064322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999156 -0.001406 0.000285 -0.041049 Ang= -4.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111775835334 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.000095442 -0.000048706 0.000336809 2 1 -0.000494237 0.000182578 0.000520857 3 1 -0.000311191 -0.000820520 -0.000990094 4 6 0.000852377 0.000194700 0.000863133 5 1 -0.000191048 -0.000031097 -0.000116992 6 1 -0.000424771 -0.000394958 -0.000278696 7 6 -0.004073980 0.002971312 0.001496243 8 1 -0.000655021 -0.000057129 -0.000177777 9 6 -0.000190873 0.000847607 0.001073970 10 1 -0.000139491 -0.000381962 0.000273431 11 6 0.006562943 -0.002779441 -0.002535876 12 1 0.000151899 -0.000193802 0.000267546 13 1 -0.000540469 -0.000043507 -0.000200955 14 6 -0.000096331 0.001402586 -0.000948837 15 1 -0.000423985 -0.000880760 0.000309835 16 1 -0.000121265 0.000033099 0.000107402 ------------------------------------------------------------------- Cartesian Forces: Max 0.006562943 RMS 0.001416616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006101125 RMS 0.000812904 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 6 7 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14398 0.00083 0.00956 0.01008 0.01422 Eigenvalues --- 0.01574 0.01948 0.02135 0.02770 0.02906 Eigenvalues --- 0.03110 0.03249 0.03498 0.04308 0.04526 Eigenvalues --- 0.04648 0.05005 0.05489 0.05749 0.06690 Eigenvalues --- 0.07204 0.07671 0.08305 0.08812 0.09316 Eigenvalues --- 0.10489 0.15036 0.15708 0.31374 0.31751 Eigenvalues --- 0.33901 0.34460 0.35800 0.38585 0.38925 Eigenvalues --- 0.39002 0.39566 0.41541 0.43198 0.46533 Eigenvalues --- 0.56180 0.91493 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 -0.61198 -0.57847 -0.21688 0.16599 0.16297 D4 D39 D42 D2 D37 1 0.14963 0.13632 0.13422 -0.12975 -0.11992 RFO step: Lambda0=1.170823759D-05 Lambda=-4.35095818D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03390149 RMS(Int)= 0.00062586 Iteration 2 RMS(Cart)= 0.00075817 RMS(Int)= 0.00020893 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08073 -0.00048 0.00000 -0.00261 -0.00261 2.07812 R2 2.08074 -0.00107 0.00000 -0.00491 -0.00491 2.07583 R3 2.61420 0.00079 0.00000 -0.00331 -0.00345 2.61075 R4 3.99104 -0.00001 0.00000 0.02558 0.02551 4.01655 R5 2.07920 -0.00004 0.00000 -0.00083 -0.00083 2.07836 R6 2.07909 -0.00034 0.00000 -0.00181 -0.00181 2.07728 R7 4.00913 -0.00047 0.00000 -0.01958 -0.01960 3.98953 R8 2.08199 -0.00007 0.00000 -0.00011 -0.00011 2.08188 R9 2.64170 0.00021 0.00000 0.00237 0.00250 2.64419 R10 2.60170 0.00610 0.00000 0.01830 0.01816 2.61986 R11 2.08197 0.00012 0.00000 0.00029 0.00029 2.08225 R12 2.61158 0.00047 0.00000 0.00024 0.00052 2.61210 R13 2.07678 0.00033 0.00000 -0.00067 -0.00067 2.07611 R14 2.08010 0.00021 0.00000 0.00052 0.00052 2.08062 R15 2.08020 0.00002 0.00000 -0.00012 -0.00012 2.08008 R16 2.07749 0.00006 0.00000 -0.00129 -0.00129 2.07620 A1 2.01530 -0.00024 0.00000 -0.00575 -0.00613 2.00918 A2 2.08883 -0.00007 0.00000 0.00634 0.00623 2.09506 A3 1.57928 -0.00025 0.00000 -0.00295 -0.00257 1.57672 A4 2.09099 0.00037 0.00000 0.00918 0.00942 2.10041 A5 1.60496 -0.00147 0.00000 -0.04287 -0.04266 1.56231 A6 1.90903 0.00144 0.00000 0.02054 0.01969 1.92872 A7 2.09534 0.00020 0.00000 0.00331 0.00348 2.09882 A8 2.09241 -0.00011 0.00000 -0.00270 -0.00283 2.08958 A9 1.92241 -0.00002 0.00000 -0.00958 -0.01035 1.91206 A10 2.00928 0.00004 0.00000 0.00477 0.00472 2.01400 A11 1.57281 -0.00035 0.00000 -0.00472 -0.00458 1.56823 A12 1.59148 0.00007 0.00000 0.00320 0.00368 1.59516 A13 2.07284 -0.00105 0.00000 -0.00807 -0.00786 2.06498 A14 2.09079 -0.00013 0.00000 -0.00421 -0.00400 2.08678 A15 2.10490 0.00120 0.00000 0.01288 0.01245 2.11735 A16 2.06992 -0.00044 0.00000 -0.00744 -0.00750 2.06242 A17 2.11546 -0.00011 0.00000 -0.00078 -0.00082 2.11465 A18 2.08274 0.00058 0.00000 0.01060 0.01059 2.09333 A19 1.73956 -0.00173 0.00000 -0.02053 -0.02093 1.71863 A20 1.76906 0.00071 0.00000 0.00916 0.00928 1.77834 A21 1.54523 0.00081 0.00000 0.01850 0.01846 1.56369 A22 2.09616 0.00061 0.00000 0.00112 0.00139 2.09755 A23 2.12303 -0.00058 0.00000 -0.01669 -0.01678 2.10625 A24 1.99569 0.00007 0.00000 0.01335 0.01317 2.00886 A25 1.74624 -0.00089 0.00000 -0.02138 -0.02176 1.72448 A26 1.54352 0.00060 0.00000 0.01139 0.01123 1.55475 A27 1.77154 0.00054 0.00000 0.00348 0.00374 1.77528 A28 2.12588 -0.00032 0.00000 -0.01612 -0.01603 2.10984 A29 2.09060 0.00002 0.00000 0.00656 0.00654 2.09714 A30 1.99555 0.00023 0.00000 0.01245 0.01240 2.00796 D1 -0.00335 -0.00011 0.00000 0.04151 0.04150 0.03814 D2 2.68331 0.00022 0.00000 0.05611 0.05629 2.73960 D3 -1.79058 0.00023 0.00000 0.05224 0.05248 -1.73809 D4 -2.68682 -0.00020 0.00000 0.01905 0.01886 -2.66796 D5 -0.00016 0.00013 0.00000 0.03365 0.03365 0.03349 D6 1.80913 0.00015 0.00000 0.02978 0.02985 1.83899 D7 1.77988 0.00048 0.00000 0.05442 0.05455 1.83443 D8 -1.81665 0.00082 0.00000 0.06902 0.06934 -1.74730 D9 -0.00735 0.00083 0.00000 0.06515 0.06554 0.05819 D10 3.03540 0.00028 0.00000 -0.03586 -0.03588 2.99952 D11 0.90531 0.00056 0.00000 -0.01994 -0.01995 0.88535 D12 -1.09360 0.00016 0.00000 -0.03530 -0.03535 -1.12894 D13 -1.23187 -0.00001 0.00000 -0.04285 -0.04266 -1.27452 D14 2.92123 0.00027 0.00000 -0.02692 -0.02673 2.89450 D15 0.92232 -0.00013 0.00000 -0.04228 -0.04212 0.88020 D16 0.90845 0.00013 0.00000 -0.04620 -0.04622 0.86223 D17 -1.22164 0.00042 0.00000 -0.03027 -0.03029 -1.25193 D18 3.06264 0.00002 0.00000 -0.04563 -0.04568 3.01696 D19 -0.90475 0.00056 0.00000 -0.05215 -0.05179 -0.95654 D20 -3.06169 0.00027 0.00000 -0.04917 -0.04894 -3.11063 D21 1.22225 -0.00002 0.00000 -0.06727 -0.06721 1.15504 D22 -3.03911 0.00049 0.00000 -0.05146 -0.05126 -3.09037 D23 1.08714 0.00021 0.00000 -0.04849 -0.04842 1.03872 D24 -0.91211 -0.00009 0.00000 -0.06658 -0.06668 -0.97878 D25 1.23465 0.00046 0.00000 -0.05615 -0.05591 1.17874 D26 -0.92229 0.00017 0.00000 -0.05318 -0.05307 -0.97535 D27 -2.92153 -0.00012 0.00000 -0.07127 -0.07133 -2.99286 D28 -0.01186 0.00028 0.00000 0.01992 0.02000 0.00815 D29 2.94284 0.00050 0.00000 0.03567 0.03559 2.97843 D30 -2.96994 0.00022 0.00000 0.01664 0.01679 -2.95314 D31 -0.01524 0.00043 0.00000 0.03239 0.03238 0.01714 D32 -1.90966 -0.00013 0.00000 0.00389 0.00389 -1.90577 D33 -0.00285 -0.00019 0.00000 0.00164 0.00164 -0.00121 D34 2.72814 0.00012 0.00000 -0.00164 -0.00160 2.72654 D35 1.04655 -0.00016 0.00000 0.00682 0.00676 1.05331 D36 2.95335 -0.00022 0.00000 0.00457 0.00452 2.95787 D37 -0.59884 0.00010 0.00000 0.00129 0.00127 -0.59757 D38 -1.03838 0.00018 0.00000 -0.00662 -0.00651 -1.04490 D39 0.60982 0.00026 0.00000 -0.01021 -0.01012 0.59970 D40 -2.95054 0.00012 0.00000 0.00091 0.00104 -2.94951 D41 1.91497 0.00029 0.00000 0.00734 0.00742 1.92239 D42 -2.72002 0.00037 0.00000 0.00376 0.00381 -2.71620 D43 0.00280 0.00023 0.00000 0.01487 0.01497 0.01778 Item Value Threshold Converged? Maximum Force 0.006101 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.129833 0.001800 NO RMS Displacement 0.033885 0.001200 NO Predicted change in Energy=-2.277757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779904 1.306933 -0.766765 2 1 0 -0.678948 1.620214 -1.816047 3 1 0 -1.212104 2.060657 -0.094634 4 6 0 0.025622 0.303375 -0.264091 5 1 0 0.794120 -0.160807 -0.899352 6 1 0 0.208372 0.241802 0.818112 7 6 0 -2.142434 -1.097132 0.497089 8 1 0 -2.275124 -1.459308 1.529043 9 6 0 -2.969139 -0.062531 0.045372 10 1 0 -3.713272 0.351617 0.744577 11 6 0 -1.044901 -1.516073 -0.239068 12 1 0 -0.312081 -2.203820 0.204740 13 1 0 -1.070195 -1.507252 -1.339759 14 6 0 -2.732520 0.566472 -1.162525 15 1 0 -2.327709 0.008251 -2.020504 16 1 0 -3.272589 1.487924 -1.420105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099696 0.000000 3 H 1.098479 1.855130 0.000000 4 C 1.381550 2.153846 2.156089 0.000000 5 H 2.156244 2.486422 3.099581 1.099823 0.000000 6 H 2.150123 3.102604 2.481752 1.099251 1.858730 7 C 3.038642 3.856989 3.344740 2.690964 3.383800 8 H 3.893393 4.818803 4.019514 3.408198 4.123526 9 C 2.706981 3.397276 2.759474 3.032861 3.881272 10 H 3.435321 4.168124 3.143395 3.872863 4.825108 11 C 2.884103 3.529459 3.583548 2.111170 2.377966 12 H 3.672610 4.340669 4.368687 2.572912 2.572276 13 H 2.886560 3.187627 3.781593 2.374078 2.341483 14 C 2.125469 2.398879 2.384249 2.912688 3.610454 15 H 2.377843 2.314873 3.027527 2.951314 3.321351 16 H 2.583233 2.627022 2.516048 3.690220 4.419006 6 7 8 9 10 6 H 0.000000 7 C 2.724352 0.000000 8 H 3.093049 1.101684 0.000000 9 C 3.284254 1.399246 2.152656 0.000000 10 H 3.923871 2.151199 2.441948 1.101881 0.000000 11 C 2.403841 1.386368 2.154736 2.428247 3.402357 12 H 2.574522 2.158800 2.482260 3.416207 4.288331 13 H 3.057831 2.166081 3.111941 2.758948 3.845219 14 C 3.560503 2.422828 3.399638 1.382261 2.155244 15 H 3.813659 2.755807 3.841325 2.164320 3.111809 16 H 4.321982 3.411070 4.287026 2.154904 2.484198 11 12 13 14 15 11 C 0.000000 12 H 1.098629 0.000000 13 H 1.101017 1.856184 0.000000 14 C 2.835105 3.924596 2.663656 0.000000 15 H 2.672578 3.729306 2.083628 1.100731 0.000000 16 H 3.921918 5.003369 3.718612 1.098679 1.855454 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 1.411837 -0.773392 -0.233019 2 1 0 1.916385 -1.327600 0.571727 3 1 0 1.231425 -1.347150 -1.152210 4 6 0 1.484614 0.605631 -0.273994 5 1 0 2.075804 1.151840 0.475513 6 1 0 1.329664 1.131536 -1.226762 7 6 0 -1.200854 0.777356 -0.281706 8 1 0 -1.750806 1.345814 -1.048593 9 6 0 -1.289918 -0.618940 -0.299427 10 1 0 -1.900825 -1.091242 -1.085471 11 6 0 -0.285153 1.430743 0.528599 12 1 0 -0.108743 2.508104 0.405478 13 1 0 -0.017861 1.023564 1.516019 14 6 0 -0.480586 -1.397531 0.506442 15 1 0 -0.182581 -1.053529 1.508672 16 1 0 -0.432114 -2.484541 0.354268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3579636 3.8791798 2.4635988 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 142.2488922646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998123 -0.000895 0.000480 0.061227 Ang= -7.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111797283464 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 -0.000888149 0.001260499 -0.001586224 2 1 0.000381569 0.000173270 -0.000339712 3 1 0.000170241 0.000500214 0.000903035 4 6 0.000138431 -0.001164199 0.000305851 5 1 0.000148488 0.000033458 -0.000300239 6 1 0.000804675 0.000084883 0.000402821 7 6 0.002187976 -0.000455620 -0.002159359 8 1 0.000059214 -0.000063368 -0.000091423 9 6 0.001251812 -0.002124396 -0.000094510 10 1 0.000039312 0.000229733 -0.000356358 11 6 -0.005177585 0.002482569 0.002089588 12 1 -0.000264945 0.000181018 0.000017510 13 1 0.000733144 -0.000391416 0.000145155 14 6 0.000254124 -0.001184459 0.001410031 15 1 0.000096078 0.000620221 -0.000272435 16 1 0.000065616 -0.000182405 -0.000073733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177585 RMS 0.001179164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004565997 RMS 0.000702814 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 6 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14361 -0.00209 0.00980 0.01033 0.01396 Eigenvalues --- 0.01576 0.01897 0.02135 0.02771 0.02900 Eigenvalues --- 0.03190 0.03261 0.03505 0.04401 0.04573 Eigenvalues --- 0.04645 0.05020 0.05529 0.05816 0.06688 Eigenvalues --- 0.07186 0.07792 0.08243 0.08921 0.09329 Eigenvalues --- 0.10471 0.15132 0.15733 0.31375 0.31752 Eigenvalues --- 0.33901 0.34463 0.35772 0.38638 0.38925 Eigenvalues --- 0.39018 0.39593 0.41545 0.43191 0.46637 Eigenvalues --- 0.56810 0.91477 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R12 R10 1 0.61158 0.57761 0.21900 -0.16378 -0.16010 D4 D39 D42 D2 D37 1 -0.15034 -0.13721 -0.13422 0.13182 0.12045 RFO step: Lambda0=9.007393502D-07 Lambda=-2.09212663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08044359 RMS(Int)= 0.00350964 Iteration 2 RMS(Cart)= 0.00437099 RMS(Int)= 0.00114406 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00114406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07812 0.00041 0.00000 -0.00085 -0.00085 2.07727 R2 2.07583 0.00083 0.00000 -0.00227 -0.00227 2.07356 R3 2.61075 0.00114 0.00000 -0.00215 -0.00287 2.60788 R4 4.01655 0.00013 0.00000 0.00585 0.00573 4.02228 R5 2.07836 0.00026 0.00000 -0.00001 -0.00001 2.07835 R6 2.07728 0.00053 0.00000 -0.00114 -0.00114 2.07614 R7 3.98953 0.00045 0.00000 -0.00867 -0.00901 3.98053 R8 2.08188 -0.00007 0.00000 0.00046 0.00046 2.08234 R9 2.64419 -0.00232 0.00000 0.00102 0.00171 2.64591 R10 2.61986 -0.00457 0.00000 0.00883 0.00941 2.62926 R11 2.08225 -0.00017 0.00000 -0.00005 -0.00005 2.08220 R12 2.61210 -0.00072 0.00000 0.00085 0.00100 2.61310 R13 2.07611 -0.00028 0.00000 0.00058 0.00058 2.07669 R14 2.08062 -0.00017 0.00000 -0.00002 -0.00002 2.08060 R15 2.08008 -0.00007 0.00000 0.00021 0.00021 2.08029 R16 2.07620 -0.00017 0.00000 -0.00100 -0.00100 2.07521 A1 2.00918 0.00016 0.00000 -0.00109 -0.00109 2.00808 A2 2.09506 0.00035 0.00000 0.00449 0.00486 2.09992 A3 1.57672 0.00039 0.00000 -0.03121 -0.02926 1.54746 A4 2.10041 -0.00053 0.00000 -0.00006 0.00001 2.10042 A5 1.56231 0.00126 0.00000 0.02244 0.02483 1.58714 A6 1.92872 -0.00146 0.00000 0.00022 -0.00505 1.92367 A7 2.09882 -0.00012 0.00000 -0.00848 -0.00844 2.09038 A8 2.08958 0.00017 0.00000 0.00662 0.00720 2.09679 A9 1.91206 -0.00045 0.00000 0.01580 0.01030 1.92237 A10 2.01400 -0.00011 0.00000 -0.00009 -0.00016 2.01384 A11 1.56823 0.00049 0.00000 0.01972 0.02222 1.59045 A12 1.59516 0.00012 0.00000 -0.03196 -0.02986 1.56530 A13 2.06498 0.00036 0.00000 -0.00100 -0.00093 2.06405 A14 2.08678 0.00020 0.00000 -0.00836 -0.00817 2.07862 A15 2.11735 -0.00053 0.00000 0.01119 0.01074 2.12809 A16 2.06242 0.00038 0.00000 -0.00136 -0.00111 2.06131 A17 2.11465 0.00014 0.00000 -0.00013 -0.00102 2.11362 A18 2.09333 -0.00051 0.00000 0.00412 0.00452 2.09786 A19 1.71863 0.00165 0.00000 0.02666 0.02396 1.74259 A20 1.77834 -0.00065 0.00000 -0.00263 -0.00080 1.77754 A21 1.56369 -0.00061 0.00000 -0.01444 -0.01423 1.54946 A22 2.09755 -0.00048 0.00000 -0.00726 -0.00705 2.09049 A23 2.10625 0.00043 0.00000 0.00073 0.00101 2.10726 A24 2.00886 -0.00012 0.00000 0.00230 0.00210 2.01096 A25 1.72448 0.00116 0.00000 -0.02574 -0.02767 1.69681 A26 1.55475 -0.00047 0.00000 0.00608 0.00593 1.56067 A27 1.77528 -0.00056 0.00000 0.00539 0.00687 1.78215 A28 2.10984 0.00015 0.00000 -0.00642 -0.00669 2.10315 A29 2.09714 -0.00006 0.00000 0.00727 0.00776 2.10490 A30 2.00796 -0.00016 0.00000 0.00499 0.00486 2.01282 D1 0.03814 0.00000 0.00000 -0.10500 -0.10507 -0.06693 D2 2.73960 -0.00019 0.00000 -0.11002 -0.10872 2.63087 D3 -1.73809 -0.00026 0.00000 -0.13623 -0.13575 -1.87385 D4 -2.66796 0.00002 0.00000 -0.11351 -0.11490 -2.78286 D5 0.03349 -0.00017 0.00000 -0.11854 -0.11855 -0.08506 D6 1.83899 -0.00024 0.00000 -0.14474 -0.14558 1.69341 D7 1.83443 -0.00031 0.00000 -0.14202 -0.14292 1.69151 D8 -1.74730 -0.00050 0.00000 -0.14705 -0.14657 -1.89388 D9 0.05819 -0.00057 0.00000 -0.17325 -0.17360 -0.11541 D10 2.99952 -0.00017 0.00000 0.13441 0.13432 3.13384 D11 0.88535 -0.00033 0.00000 0.14181 0.14208 1.02743 D12 -1.12894 -0.00001 0.00000 0.13491 0.13515 -0.99379 D13 -1.27452 -0.00001 0.00000 0.13359 0.13303 -1.14150 D14 2.89450 -0.00017 0.00000 0.14098 0.14079 3.03529 D15 0.88020 0.00015 0.00000 0.13408 0.13386 1.01406 D16 0.86223 -0.00037 0.00000 0.14339 0.14283 1.00506 D17 -1.25193 -0.00053 0.00000 0.15079 0.15059 -1.10134 D18 3.01696 -0.00021 0.00000 0.14389 0.14366 -3.12257 D19 -0.95654 -0.00015 0.00000 0.15708 0.15709 -0.79945 D20 -3.11063 0.00000 0.00000 0.15633 0.15634 -2.95429 D21 1.15504 0.00031 0.00000 0.15754 0.15748 1.31252 D22 -3.09037 -0.00012 0.00000 0.15453 0.15421 -2.93615 D23 1.03872 0.00002 0.00000 0.15378 0.15347 1.19220 D24 -0.97878 0.00034 0.00000 0.15499 0.15461 -0.82418 D25 1.17874 -0.00003 0.00000 0.15438 0.15447 1.33321 D26 -0.97535 0.00012 0.00000 0.15364 0.15373 -0.82162 D27 -2.99286 0.00044 0.00000 0.15485 0.15486 -2.83799 D28 0.00815 -0.00008 0.00000 -0.02046 -0.02044 -0.01230 D29 2.97843 -0.00009 0.00000 -0.00260 -0.00331 2.97512 D30 -2.95314 -0.00028 0.00000 -0.03114 -0.03034 -2.98348 D31 0.01714 -0.00029 0.00000 -0.01329 -0.01321 0.00393 D32 -1.90577 0.00001 0.00000 -0.03595 -0.03676 -1.94253 D33 -0.00121 0.00015 0.00000 -0.02396 -0.02435 -0.02555 D34 2.72654 -0.00036 0.00000 -0.03526 -0.03474 2.69180 D35 1.05331 0.00022 0.00000 -0.02436 -0.02603 1.02728 D36 2.95787 0.00037 0.00000 -0.01237 -0.01362 2.94425 D37 -0.59757 -0.00015 0.00000 -0.02366 -0.02401 -0.62158 D38 -1.04490 -0.00025 0.00000 -0.01128 -0.00976 -1.05465 D39 0.59970 -0.00007 0.00000 -0.02111 -0.02073 0.57897 D40 -2.94951 -0.00033 0.00000 -0.00327 -0.00231 -2.95182 D41 1.92239 -0.00017 0.00000 0.00635 0.00717 1.92956 D42 -2.71620 0.00001 0.00000 -0.00348 -0.00380 -2.72000 D43 0.01778 -0.00025 0.00000 0.01436 0.01462 0.03239 Item Value Threshold Converged? Maximum Force 0.004566 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.305421 0.001800 NO RMS Displacement 0.080132 0.001200 NO Predicted change in Energy=-7.026227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794264 1.317870 -0.706721 2 1 0 -0.731159 1.738921 -1.720168 3 1 0 -1.229410 1.985483 0.047574 4 6 0 0.042199 0.288032 -0.326913 5 1 0 0.731040 -0.154965 -1.060974 6 1 0 0.341059 0.179452 0.724712 7 6 0 -2.156570 -1.069400 0.508323 8 1 0 -2.308981 -1.410827 1.544875 9 6 0 -2.981897 -0.050206 0.017908 10 1 0 -3.756246 0.357861 0.687196 11 6 0 -1.040318 -1.513974 -0.193231 12 1 0 -0.314940 -2.176924 0.298687 13 1 0 -1.049545 -1.562569 -1.293124 14 6 0 -2.721235 0.557891 -1.196334 15 1 0 -2.273142 -0.014443 -2.023076 16 1 0 -3.259397 1.468120 -1.492651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099246 0.000000 3 H 1.097279 1.853094 0.000000 4 C 1.380033 2.155068 2.153734 0.000000 5 H 2.149719 2.481807 3.107051 1.099815 0.000000 6 H 2.152662 3.091769 2.487295 1.098646 1.858116 7 C 3.005206 3.858060 3.225558 2.715663 3.411331 8 H 3.848355 4.803222 3.865528 3.452211 4.196352 9 C 2.680010 3.359717 2.686283 3.062427 3.867927 10 H 3.411445 4.105348 3.072974 3.932109 4.843019 11 C 2.888521 3.606722 3.512826 2.106405 2.395327 12 H 3.667994 4.425252 4.269068 2.568060 2.651616 13 H 2.950587 3.344184 3.797170 2.355885 2.281606 14 C 2.128498 2.372685 2.410574 2.909516 3.527703 15 H 2.386405 2.354517 3.062135 2.886046 3.157610 16 H 2.591745 2.552858 2.600154 3.694873 4.329473 6 7 8 9 10 6 H 0.000000 7 C 2.800823 0.000000 8 H 3.197557 1.101927 0.000000 9 C 3.405048 1.400153 2.153076 0.000000 10 H 4.101360 2.151287 2.440993 1.101854 0.000000 11 C 2.370341 1.391346 2.154335 2.440682 3.413969 12 H 2.482809 2.159203 2.473073 3.422634 4.291697 13 H 3.006673 2.171159 3.108608 2.782091 3.864706 14 C 3.634733 2.423381 3.400005 1.382791 2.158460 15 H 3.797629 2.744905 3.831638 2.160839 3.111878 16 H 4.420480 3.414546 4.291641 2.159654 2.496251 11 12 13 14 15 11 C 0.000000 12 H 1.098935 0.000000 13 H 1.101005 1.857670 0.000000 14 C 2.850320 3.937582 2.701900 0.000000 15 H 2.667730 3.728466 2.103976 1.100843 0.000000 16 H 3.937726 5.016479 3.756105 1.098152 1.857967 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 1.282683 -0.929684 -0.297370 2 1 0 1.714983 -1.636077 0.425448 3 1 0 0.978324 -1.372024 -1.254303 4 6 0 1.569759 0.417452 -0.211927 5 1 0 2.182745 0.793456 0.620217 6 1 0 1.572800 1.039315 -1.117631 7 6 0 -1.101352 0.899972 -0.296593 8 1 0 -1.589335 1.511781 -1.072353 9 6 0 -1.358617 -0.476223 -0.278411 10 1 0 -2.047904 -0.885451 -1.034386 11 6 0 -0.110431 1.473850 0.493713 12 1 0 0.189824 2.516727 0.320761 13 1 0 0.099248 1.086486 1.502770 14 6 0 -0.634933 -1.327473 0.536307 15 1 0 -0.267643 -0.985212 1.516006 16 1 0 -0.715693 -2.416367 0.419153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3462670 3.8825069 2.4579516 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 142.2024034726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998160 0.000460 -0.001133 0.060623 Ang= 6.95 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) = 0.112186357798 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.002449482 0.002505585 -0.003238521 2 1 0.000347570 -0.000034027 -0.000943975 3 1 0.000534470 0.001401481 0.001453911 4 6 0.000875587 -0.002651366 0.001107594 5 1 0.001119224 0.000382802 -0.000023242 6 1 0.000359949 0.000159675 0.000966337 7 6 0.005019622 -0.001697464 -0.004455753 8 1 0.000126889 0.000453586 -0.000026049 9 6 0.002082628 -0.004862918 -0.000475397 10 1 0.000556333 0.000770675 -0.000352448 11 6 -0.009962376 0.005138787 0.003392030 12 1 -0.000409615 0.000096022 -0.000398751 13 1 0.000085307 -0.000443100 0.000290140 14 6 0.001826251 -0.001928176 0.003094170 15 1 0.000003407 0.001052621 -0.000610595 16 1 -0.000115764 -0.000344183 0.000220548 ------------------------------------------------------------------- Cartesian Forces: Max 0.009962376 RMS 0.002385379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009751904 RMS 0.001440041 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 6 7 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14330 0.00176 0.00986 0.01071 0.01351 Eigenvalues --- 0.01530 0.01795 0.02133 0.02773 0.02920 Eigenvalues --- 0.03133 0.03259 0.03520 0.04461 0.04638 Eigenvalues --- 0.04655 0.05047 0.05544 0.05889 0.06710 Eigenvalues --- 0.07244 0.07835 0.08349 0.09077 0.09445 Eigenvalues --- 0.10398 0.15194 0.15779 0.31377 0.31755 Eigenvalues --- 0.33940 0.34467 0.35909 0.38758 0.38925 Eigenvalues --- 0.39085 0.39699 0.41575 0.43207 0.46920 Eigenvalues --- 0.58872 0.91515 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 0.60851 0.57854 0.22037 -0.16457 -0.15970 D4 D39 D42 D2 D37 1 -0.15102 -0.13761 -0.13365 0.13297 0.12080 RFO step: Lambda0=8.982034982D-07 Lambda=-9.16265683D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03496979 RMS(Int)= 0.00067682 Iteration 2 RMS(Cart)= 0.00083521 RMS(Int)= 0.00023587 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00023587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07727 0.00088 0.00000 0.00193 0.00193 2.07921 R2 2.07356 0.00164 0.00000 0.00472 0.00472 2.07828 R3 2.60788 0.00244 0.00000 0.00475 0.00470 2.61259 R4 4.02228 -0.00061 0.00000 -0.01914 -0.01916 4.00312 R5 2.07835 0.00056 0.00000 0.00068 0.00068 2.07903 R6 2.07614 0.00101 0.00000 0.00204 0.00204 2.07818 R7 3.98053 0.00109 0.00000 0.02677 0.02677 4.00730 R8 2.08234 -0.00018 0.00000 -0.00013 -0.00013 2.08221 R9 2.64591 -0.00495 0.00000 -0.00539 -0.00535 2.64056 R10 2.62926 -0.00975 0.00000 -0.01842 -0.01832 2.61094 R11 2.08220 -0.00032 0.00000 -0.00018 -0.00018 2.08202 R12 2.61310 -0.00163 0.00000 -0.00117 -0.00123 2.61186 R13 2.07669 -0.00051 0.00000 -0.00003 -0.00003 2.07666 R14 2.08060 -0.00027 0.00000 -0.00055 -0.00055 2.08005 R15 2.08029 -0.00009 0.00000 0.00004 0.00004 2.08033 R16 2.07521 -0.00029 0.00000 0.00123 0.00123 2.07643 A1 2.00808 0.00019 0.00000 0.00508 0.00485 2.01293 A2 2.09992 0.00059 0.00000 -0.00499 -0.00494 2.09498 A3 1.54746 0.00095 0.00000 0.02053 0.02079 1.56824 A4 2.10042 -0.00076 0.00000 -0.00785 -0.00781 2.09261 A5 1.58714 0.00219 0.00000 0.00827 0.00878 1.59592 A6 1.92367 -0.00293 0.00000 -0.00735 -0.00830 1.91537 A7 2.09038 -0.00021 0.00000 0.00258 0.00249 2.09287 A8 2.09679 0.00023 0.00000 -0.00200 -0.00182 2.09497 A9 1.92237 -0.00120 0.00000 0.00003 -0.00088 1.92149 A10 2.01384 -0.00012 0.00000 -0.00150 -0.00151 2.01233 A11 1.59045 0.00109 0.00000 -0.00991 -0.00939 1.58106 A12 1.56530 0.00041 0.00000 0.01182 0.01205 1.57735 A13 2.06405 0.00034 0.00000 0.00250 0.00242 2.06646 A14 2.07862 0.00072 0.00000 0.00901 0.00893 2.08755 A15 2.12809 -0.00102 0.00000 -0.01277 -0.01268 2.11540 A16 2.06131 0.00064 0.00000 0.00501 0.00492 2.06623 A17 2.11362 0.00025 0.00000 0.00080 0.00066 2.11428 A18 2.09786 -0.00090 0.00000 -0.00852 -0.00850 2.08935 A19 1.74259 0.00287 0.00000 -0.00217 -0.00283 1.73976 A20 1.77754 -0.00131 0.00000 -0.00552 -0.00510 1.77244 A21 1.54946 -0.00051 0.00000 -0.00032 -0.00023 1.54923 A22 2.09049 -0.00088 0.00000 0.00212 0.00205 2.09255 A23 2.10726 0.00043 0.00000 0.00927 0.00943 2.11669 A24 2.01096 -0.00001 0.00000 -0.00809 -0.00815 2.00281 A25 1.69681 0.00201 0.00000 0.03280 0.03253 1.72934 A26 1.56067 -0.00029 0.00000 -0.00647 -0.00688 1.55379 A27 1.78215 -0.00125 0.00000 -0.00780 -0.00742 1.77473 A28 2.10315 0.00019 0.00000 0.01194 0.01183 2.11498 A29 2.10490 -0.00019 0.00000 -0.00933 -0.00933 2.09557 A30 2.01282 -0.00021 0.00000 -0.00970 -0.00976 2.00306 D1 -0.06693 0.00041 0.00000 0.04372 0.04373 -0.02320 D2 2.63087 0.00012 0.00000 0.04098 0.04121 2.67208 D3 -1.87385 -0.00005 0.00000 0.05489 0.05489 -1.81896 D4 -2.78286 0.00030 0.00000 0.06352 0.06329 -2.71957 D5 -0.08506 0.00002 0.00000 0.06078 0.06077 -0.02428 D6 1.69341 -0.00016 0.00000 0.07468 0.07445 1.76786 D7 1.69151 -0.00006 0.00000 0.06220 0.06189 1.75340 D8 -1.89388 -0.00035 0.00000 0.05945 0.05938 -1.83450 D9 -0.11541 -0.00052 0.00000 0.07336 0.07305 -0.04236 D10 3.13384 -0.00033 0.00000 -0.06281 -0.06290 3.07093 D11 1.02743 -0.00061 0.00000 -0.07604 -0.07609 0.95134 D12 -0.99379 -0.00021 0.00000 -0.06385 -0.06389 -1.05768 D13 -1.14150 -0.00017 0.00000 -0.05773 -0.05775 -1.19924 D14 3.03529 -0.00045 0.00000 -0.07096 -0.07093 2.96436 D15 1.01406 -0.00005 0.00000 -0.05877 -0.05873 0.95533 D16 1.00506 -0.00077 0.00000 -0.06453 -0.06453 0.94053 D17 -1.10134 -0.00105 0.00000 -0.07776 -0.07772 -1.17906 D18 -3.12257 -0.00065 0.00000 -0.06557 -0.06551 3.09511 D19 -0.79945 -0.00065 0.00000 -0.06864 -0.06889 -0.86835 D20 -2.95429 -0.00030 0.00000 -0.06822 -0.06833 -3.02262 D21 1.31252 -0.00008 0.00000 -0.05944 -0.05956 1.25296 D22 -2.93615 -0.00060 0.00000 -0.06704 -0.06723 -3.00339 D23 1.19220 -0.00025 0.00000 -0.06662 -0.06667 1.12552 D24 -0.82418 -0.00003 0.00000 -0.05783 -0.05790 -0.88208 D25 1.33321 -0.00049 0.00000 -0.06573 -0.06585 1.26736 D26 -0.82162 -0.00014 0.00000 -0.06531 -0.06529 -0.88691 D27 -2.83799 0.00008 0.00000 -0.05652 -0.05652 -2.89452 D28 -0.01230 -0.00016 0.00000 0.00360 0.00372 -0.00857 D29 2.97512 -0.00035 0.00000 -0.01714 -0.01726 2.95786 D30 -2.98348 -0.00050 0.00000 0.01123 0.01160 -2.97188 D31 0.00393 -0.00069 0.00000 -0.00951 -0.00939 -0.00545 D32 -1.94253 0.00052 0.00000 0.01951 0.01940 -1.92313 D33 -0.02555 0.00052 0.00000 0.01216 0.01210 -0.01346 D34 2.69180 -0.00073 0.00000 0.01917 0.01934 2.71115 D35 1.02728 0.00083 0.00000 0.01117 0.01078 1.03806 D36 2.94425 0.00082 0.00000 0.00383 0.00348 2.94773 D37 -0.62158 -0.00042 0.00000 0.01083 0.01073 -0.61085 D38 -1.05465 -0.00097 0.00000 0.00737 0.00772 -1.04693 D39 0.57897 -0.00007 0.00000 0.02137 0.02159 0.60056 D40 -2.95182 -0.00073 0.00000 -0.00196 -0.00174 -2.95355 D41 1.92956 -0.00102 0.00000 -0.01260 -0.01235 1.91721 D42 -2.72000 -0.00013 0.00000 0.00140 0.00152 -2.71848 D43 0.03239 -0.00078 0.00000 -0.02193 -0.02181 0.01059 Item Value Threshold Converged? Maximum Force 0.009752 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.115918 0.001800 NO RMS Displacement 0.035023 0.001200 NO Predicted change in Energy=-5.114336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789056 1.323111 -0.738319 2 1 0 -0.706875 1.696302 -1.770097 3 1 0 -1.206550 2.035664 -0.012045 4 6 0 0.033395 0.299771 -0.305055 5 1 0 0.754885 -0.155638 -0.999633 6 1 0 0.288050 0.212272 0.761195 7 6 0 -2.156313 -1.091637 0.507570 8 1 0 -2.299387 -1.438082 1.543715 9 6 0 -2.979117 -0.068522 0.029301 10 1 0 -3.744700 0.346620 0.704141 11 6 0 -1.054444 -1.517962 -0.208736 12 1 0 -0.321528 -2.188437 0.261292 13 1 0 -1.063061 -1.543422 -1.309123 14 6 0 -2.715264 0.557055 -1.174586 15 1 0 -2.282513 0.003211 -2.021868 16 1 0 -3.260327 1.470015 -1.451671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100269 0.000000 3 H 1.099776 1.858921 0.000000 4 C 1.382521 2.155145 2.153286 0.000000 5 H 2.153772 2.481943 3.102316 1.100175 0.000000 6 H 2.154684 3.098332 2.481227 1.099725 1.858442 7 C 3.041814 3.880881 3.309390 2.718675 3.409227 8 H 3.887539 4.831336 3.959999 3.446731 4.176345 9 C 2.705966 3.393453 2.751600 3.053303 3.874154 10 H 3.430752 4.143897 3.131773 3.910840 4.837497 11 C 2.902168 3.590285 3.562314 2.120571 2.398982 12 H 3.680865 4.400708 4.324466 2.576412 2.623141 13 H 2.935627 3.291683 3.809574 2.368064 2.307955 14 C 2.118360 2.384564 2.411225 2.894375 3.546897 15 H 2.370664 2.326496 3.054170 2.898072 3.208736 16 H 2.576361 2.583160 2.571086 3.678695 4.355343 6 7 8 9 10 6 H 0.000000 7 C 2.781981 0.000000 8 H 3.167149 1.101858 0.000000 9 C 3.359896 1.397323 2.152017 0.000000 10 H 4.035391 2.151789 2.445194 1.101757 0.000000 11 C 2.395155 1.381653 2.151127 2.421138 3.398160 12 H 2.526834 2.151757 2.473775 3.407439 4.282608 13 H 3.032190 2.167875 3.110994 2.763690 3.849244 14 C 3.589711 2.420797 3.397453 1.382139 2.152588 15 H 3.794330 2.759107 3.845905 2.167417 3.112402 16 H 4.366884 3.408743 4.284013 2.153939 2.478741 11 12 13 14 15 11 C 0.000000 12 H 1.098922 0.000000 13 H 1.100715 1.852598 0.000000 14 C 2.827877 3.915284 2.675795 0.000000 15 H 2.666377 3.723117 2.094550 1.100865 0.000000 16 H 3.916480 4.995503 3.732170 1.098801 1.852770 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 1.448517 -0.696724 -0.267393 2 1 0 1.995922 -1.270828 0.495067 3 1 0 1.276251 -1.221899 -1.218195 4 6 0 1.464197 0.685363 -0.236529 5 1 0 2.006546 1.210135 0.564006 6 1 0 1.327433 1.258235 -1.165242 7 6 0 -1.253891 0.699361 -0.291262 8 1 0 -1.837968 1.219514 -1.067398 9 6 0 -1.257411 -0.697924 -0.281546 10 1 0 -1.850748 -1.225548 -1.045374 11 6 0 -0.382617 1.418525 0.504130 12 1 0 -0.267262 2.500568 0.350821 13 1 0 -0.095604 1.061684 1.505060 14 6 0 -0.384489 -1.409308 0.519858 15 1 0 -0.084062 -1.032829 1.509763 16 1 0 -0.276338 -2.494788 0.387951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786005 3.8561743 2.4538491 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 142.1977890840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995949 0.000613 0.000691 -0.089914 Ang= 10.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111683550745 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315717 0.000255430 -0.000304687 2 1 -0.000099033 -0.000044684 -0.000012038 3 1 -0.000041092 0.000061886 -0.000218885 4 6 0.000262460 -0.000295536 0.000431143 5 1 0.000054708 -0.000069543 0.000092390 6 1 -0.000094744 -0.000062700 -0.000010130 7 6 0.000063914 0.000180518 0.000175521 8 1 -0.000081773 -0.000018136 0.000008166 9 6 -0.000173430 0.000017345 -0.000242277 10 1 0.000028169 0.000136755 -0.000017202 11 6 0.000287918 -0.000270291 -0.000185711 12 1 0.000087477 -0.000059197 -0.000110944 13 1 -0.000005784 0.000099226 -0.000005725 14 6 0.000070999 -0.000052550 0.000345497 15 1 -0.000015024 0.000121289 -0.000021729 16 1 -0.000029048 0.000000187 0.000076610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431143 RMS 0.000161449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602156 RMS 0.000103927 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 6 7 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14340 0.00166 0.00982 0.01009 0.01439 Eigenvalues --- 0.01528 0.01874 0.02132 0.02776 0.02917 Eigenvalues --- 0.03072 0.03263 0.03524 0.04457 0.04638 Eigenvalues --- 0.04661 0.05050 0.05537 0.05876 0.06708 Eigenvalues --- 0.07357 0.07815 0.08369 0.09006 0.09394 Eigenvalues --- 0.10387 0.15213 0.15813 0.31377 0.31756 Eigenvalues --- 0.33944 0.34469 0.35934 0.38765 0.38926 Eigenvalues --- 0.39089 0.39709 0.41575 0.43216 0.46946 Eigenvalues --- 0.59116 0.91454 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 0.60776 0.58063 0.22031 -0.16161 -0.16138 D4 D39 D42 D2 D37 1 -0.15147 -0.13776 -0.13434 0.13124 0.11964 RFO step: Lambda0=1.138841758D-07 Lambda=-6.35353975D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02038811 RMS(Int)= 0.00022208 Iteration 2 RMS(Cart)= 0.00028239 RMS(Int)= 0.00007697 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07921 -0.00001 0.00000 0.00003 0.00003 2.07924 R2 2.07828 -0.00009 0.00000 -0.00030 -0.00030 2.07798 R3 2.61259 0.00060 0.00000 0.00058 0.00052 2.61311 R4 4.00312 -0.00019 0.00000 -0.00093 -0.00095 4.00217 R5 2.07903 0.00001 0.00000 -0.00004 -0.00004 2.07899 R6 2.07818 -0.00003 0.00000 -0.00044 -0.00044 2.07774 R7 4.00730 -0.00010 0.00000 0.00051 0.00049 4.00779 R8 2.08221 0.00002 0.00000 -0.00003 -0.00003 2.08218 R9 2.64056 0.00023 0.00000 0.00079 0.00085 2.64140 R10 2.61094 0.00037 0.00000 0.00139 0.00141 2.61235 R11 2.08202 0.00002 0.00000 0.00016 0.00016 2.08218 R12 2.61186 -0.00025 0.00000 -0.00052 -0.00048 2.61139 R13 2.07666 0.00005 0.00000 -0.00021 -0.00021 2.07645 R14 2.08005 0.00000 0.00000 0.00001 0.00001 2.08006 R15 2.08033 -0.00005 0.00000 -0.00015 -0.00015 2.08019 R16 2.07643 0.00000 0.00000 0.00032 0.00032 2.07675 A1 2.01293 -0.00008 0.00000 -0.00189 -0.00189 2.01105 A2 2.09498 0.00005 0.00000 -0.00037 -0.00037 2.09461 A3 1.56824 0.00000 0.00000 0.00704 0.00719 1.57544 A4 2.09261 0.00006 0.00000 0.00184 0.00187 2.09448 A5 1.59592 -0.00013 0.00000 -0.01107 -0.01092 1.58500 A6 1.91537 0.00005 0.00000 0.00440 0.00403 1.91940 A7 2.09287 0.00005 0.00000 0.00143 0.00144 2.09431 A8 2.09497 0.00002 0.00000 0.00033 0.00034 2.09531 A9 1.92149 -0.00003 0.00000 -0.00221 -0.00258 1.91891 A10 2.01233 -0.00004 0.00000 -0.00021 -0.00020 2.01212 A11 1.58106 -0.00008 0.00000 -0.01022 -0.01009 1.57098 A12 1.57735 0.00004 0.00000 0.00879 0.00895 1.58630 A13 2.06646 -0.00010 0.00000 -0.00046 -0.00044 2.06603 A14 2.08755 0.00000 0.00000 0.00096 0.00099 2.08854 A15 2.11540 0.00010 0.00000 -0.00005 -0.00011 2.11529 A16 2.06623 0.00009 0.00000 0.00057 0.00058 2.06681 A17 2.11428 0.00001 0.00000 0.00111 0.00107 2.11535 A18 2.08935 -0.00011 0.00000 -0.00245 -0.00243 2.08692 A19 1.73976 -0.00016 0.00000 -0.00718 -0.00733 1.73244 A20 1.77244 0.00004 0.00000 0.00235 0.00246 1.77490 A21 1.54923 0.00002 0.00000 0.00035 0.00036 1.54959 A22 2.09255 0.00009 0.00000 0.00268 0.00272 2.09527 A23 2.11669 -0.00001 0.00000 -0.00101 -0.00103 2.11566 A24 2.00281 -0.00004 0.00000 0.00016 0.00015 2.00296 A25 1.72934 0.00002 0.00000 0.00596 0.00580 1.73514 A26 1.55379 -0.00001 0.00000 -0.00294 -0.00293 1.55086 A27 1.77473 -0.00001 0.00000 -0.00045 -0.00034 1.77439 A28 2.11498 0.00002 0.00000 0.00200 0.00200 2.11698 A29 2.09557 -0.00001 0.00000 -0.00192 -0.00189 2.09368 A30 2.00306 -0.00001 0.00000 -0.00116 -0.00117 2.00188 D1 -0.02320 0.00001 0.00000 0.01994 0.01994 -0.00326 D2 2.67208 0.00008 0.00000 0.02384 0.02393 2.69601 D3 -1.81896 0.00011 0.00000 0.03359 0.03364 -1.78532 D4 -2.71957 -0.00004 0.00000 0.02149 0.02140 -2.69817 D5 -0.02428 0.00002 0.00000 0.02538 0.02539 0.00110 D6 1.76786 0.00006 0.00000 0.03514 0.03510 1.80295 D7 1.75340 0.00006 0.00000 0.03152 0.03149 1.78489 D8 -1.83450 0.00013 0.00000 0.03541 0.03547 -1.79903 D9 -0.04236 0.00016 0.00000 0.04516 0.04519 0.00283 D10 3.07093 0.00000 0.00000 -0.03498 -0.03497 3.03596 D11 0.95134 -0.00002 0.00000 -0.03696 -0.03693 0.91442 D12 -1.05768 -0.00001 0.00000 -0.03508 -0.03505 -1.09273 D13 -1.19924 -0.00008 0.00000 -0.03679 -0.03681 -1.23605 D14 2.96436 -0.00010 0.00000 -0.03876 -0.03877 2.92559 D15 0.95533 -0.00009 0.00000 -0.03689 -0.03689 0.91844 D16 0.94053 -0.00006 0.00000 -0.03853 -0.03856 0.90197 D17 -1.17906 -0.00008 0.00000 -0.04050 -0.04052 -1.21957 D18 3.09511 -0.00007 0.00000 -0.03863 -0.03864 3.05646 D19 -0.86835 -0.00002 0.00000 -0.03831 -0.03827 -0.90661 D20 -3.02262 -0.00007 0.00000 -0.03943 -0.03940 -3.06202 D21 1.25296 -0.00004 0.00000 -0.03984 -0.03982 1.21315 D22 -3.00339 -0.00003 0.00000 -0.03485 -0.03485 -3.03824 D23 1.12552 -0.00008 0.00000 -0.03596 -0.03599 1.08953 D24 -0.88208 -0.00005 0.00000 -0.03638 -0.03640 -0.91848 D25 1.26736 0.00001 0.00000 -0.03464 -0.03460 1.23276 D26 -0.88691 -0.00004 0.00000 -0.03576 -0.03574 -0.92265 D27 -2.89452 -0.00001 0.00000 -0.03617 -0.03615 -2.93067 D28 -0.00857 0.00008 0.00000 0.01247 0.01247 0.00390 D29 2.95786 0.00005 0.00000 0.00721 0.00717 2.96502 D30 -2.97188 0.00003 0.00000 0.00945 0.00949 -2.96239 D31 -0.00545 -0.00001 0.00000 0.00419 0.00419 -0.00127 D32 -1.92313 -0.00001 0.00000 0.00216 0.00211 -1.92102 D33 -0.01346 -0.00004 0.00000 0.00124 0.00122 -0.01223 D34 2.71115 0.00007 0.00000 0.00643 0.00645 2.71760 D35 1.03806 0.00003 0.00000 0.00507 0.00498 1.04304 D36 2.94773 0.00001 0.00000 0.00416 0.00409 2.95183 D37 -0.61085 0.00011 0.00000 0.00934 0.00933 -0.60152 D38 -1.04693 -0.00001 0.00000 0.00479 0.00489 -1.04205 D39 0.60056 -0.00001 0.00000 0.00540 0.00542 0.60598 D40 -2.95355 -0.00001 0.00000 0.00207 0.00213 -2.95142 D41 1.91721 -0.00002 0.00000 -0.00023 -0.00018 1.91703 D42 -2.71848 -0.00002 0.00000 0.00038 0.00036 -2.71813 D43 0.01059 -0.00002 0.00000 -0.00296 -0.00293 0.00766 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.076359 0.001800 NO RMS Displacement 0.020384 0.001200 NO Predicted change in Energy=-3.273493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785551 1.318558 -0.753886 2 1 0 -0.693846 1.664794 -1.794241 3 1 0 -1.205548 2.052547 -0.051017 4 6 0 0.029825 0.303378 -0.288370 5 1 0 0.768264 -0.160306 -0.959225 6 1 0 0.257963 0.228623 0.784595 7 6 0 -2.152221 -1.097654 0.504365 8 1 0 -2.294482 -1.453232 1.537504 9 6 0 -2.976311 -0.070386 0.036006 10 1 0 -3.733771 0.346811 0.718836 11 6 0 -1.052226 -1.519334 -0.218973 12 1 0 -0.318585 -2.196530 0.239892 13 1 0 -1.062367 -1.528059 -1.319610 14 6 0 -2.719969 0.561274 -1.166035 15 1 0 -2.298618 0.012220 -2.022035 16 1 0 -3.265364 1.477618 -1.431723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100286 0.000000 3 H 1.099619 1.857693 0.000000 4 C 1.382799 2.155180 2.154548 0.000000 5 H 2.154888 2.483144 3.101209 1.100156 0.000000 6 H 2.154948 3.101439 2.483307 1.099494 1.858112 7 C 3.047797 3.878346 3.335927 2.711576 3.398522 8 H 3.900021 4.835768 3.999959 3.438299 4.157612 9 C 2.711554 3.401515 2.765867 3.046600 3.875618 10 H 3.435870 4.158579 3.145492 3.896280 4.831291 11 C 2.900152 3.570515 3.579114 2.120832 2.389376 12 H 3.682594 4.380450 4.350401 2.578758 2.601026 13 H 2.915459 3.248907 3.801391 2.368650 2.313404 14 C 2.117858 2.391145 2.400131 2.897960 3.568083 15 H 2.367297 2.314775 3.040173 2.917536 3.250400 16 H 2.575701 2.603682 2.545531 3.680267 4.379064 6 7 8 9 10 6 H 0.000000 7 C 2.765236 0.000000 8 H 3.148093 1.101840 0.000000 9 C 3.333214 1.397771 2.152127 0.000000 10 H 3.994024 2.152622 2.445798 1.101842 0.000000 11 C 2.403976 1.382396 2.152390 2.422100 3.398921 12 H 2.551564 2.153994 2.477994 3.409628 4.285028 13 H 3.042513 2.167928 3.112363 2.761464 3.847960 14 C 3.575429 2.421697 3.398293 1.381885 2.150936 15 H 3.802645 2.763323 3.849401 2.168323 3.111911 16 H 4.345789 3.408746 4.283550 2.152695 2.474476 11 12 13 14 15 11 C 0.000000 12 H 1.098809 0.000000 13 H 1.100718 1.852596 0.000000 14 C 2.829703 3.917749 2.671430 0.000000 15 H 2.673983 3.730338 2.096230 1.100788 0.000000 16 H 3.917967 4.997716 3.728251 1.098969 1.852150 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 1.461641 -0.680226 -0.250764 2 1 0 2.011725 -1.224491 0.531421 3 1 0 1.311613 -1.233267 -1.189273 4 6 0 1.450271 0.702523 -0.253557 5 1 0 1.988788 1.258546 0.528225 6 1 0 1.290249 1.249944 -1.193562 7 6 0 -1.261069 0.688944 -0.286599 8 1 0 -1.854577 1.207494 -1.056603 9 6 0 -1.249530 -0.708779 -0.286235 10 1 0 -1.831132 -1.238191 -1.057933 11 6 0 -0.395579 1.412384 0.512514 12 1 0 -0.292956 2.497215 0.371127 13 1 0 -0.096734 1.046735 1.506783 14 6 0 -0.371561 -1.417217 0.511821 15 1 0 -0.079878 -1.049427 1.507504 16 1 0 -0.252139 -2.500333 0.369236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745774 3.8582899 2.4533581 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 142.1913054601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000116 -0.000010 -0.005659 Ang= -0.65 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) = 0.111657016223 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 0.000077859 0.000186338 0.000099392 2 1 -0.000016292 -0.000099140 -0.000002627 3 1 0.000018535 0.000041166 0.000075094 4 6 0.000016550 -0.000116515 -0.000154889 5 1 0.000110061 0.000061569 -0.000013139 6 1 -0.000042029 -0.000011897 0.000053893 7 6 0.000296302 -0.000135907 -0.000495260 8 1 0.000070596 0.000017318 -0.000020409 9 6 0.000462603 -0.000020686 0.000097556 10 1 -0.000062134 -0.000154423 0.000037214 11 6 -0.000752192 0.000419884 0.000373018 12 1 -0.000041737 0.000038053 0.000049322 13 1 -0.000014336 -0.000046580 -0.000012376 14 6 -0.000151864 -0.000114632 -0.000145240 15 1 -0.000013284 -0.000083803 0.000051329 16 1 0.000041362 0.000019258 0.000007122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752192 RMS 0.000187978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851636 RMS 0.000113277 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 6 7 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14353 0.00162 0.00961 0.01001 0.01345 Eigenvalues --- 0.01577 0.01869 0.02129 0.02772 0.02896 Eigenvalues --- 0.03056 0.03263 0.03506 0.04435 0.04559 Eigenvalues --- 0.04655 0.05057 0.05531 0.05833 0.06710 Eigenvalues --- 0.07362 0.07793 0.08361 0.08979 0.09400 Eigenvalues --- 0.10384 0.15214 0.15905 0.31377 0.31761 Eigenvalues --- 0.33965 0.34464 0.35960 0.38809 0.38926 Eigenvalues --- 0.39152 0.39734 0.41590 0.43235 0.47129 Eigenvalues --- 0.59509 0.91418 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R12 R10 1 0.60803 0.58037 0.22012 -0.16217 -0.16130 D4 D39 D42 D2 D37 1 -0.15186 -0.13807 -0.13377 0.13289 0.11936 RFO step: Lambda0=9.455140769D-08 Lambda=-6.75663983D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147251 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07924 -0.00003 0.00000 -0.00022 -0.00022 2.07901 R2 2.07798 0.00007 0.00000 0.00004 0.00004 2.07802 R3 2.61311 -0.00005 0.00000 0.00008 0.00008 2.61319 R4 4.00217 0.00010 0.00000 0.00235 0.00235 4.00452 R5 2.07899 0.00006 0.00000 0.00009 0.00009 2.07908 R6 2.07774 0.00004 0.00000 0.00034 0.00034 2.07808 R7 4.00779 0.00001 0.00000 -0.00272 -0.00271 4.00508 R8 2.08218 -0.00003 0.00000 0.00004 0.00004 2.08221 R9 2.64140 -0.00040 0.00000 -0.00065 -0.00065 2.64075 R10 2.61235 -0.00085 0.00000 -0.00192 -0.00192 2.61043 R11 2.08218 0.00001 0.00000 0.00001 0.00001 2.08219 R12 2.61139 -0.00004 0.00000 -0.00002 -0.00002 2.61137 R13 2.07645 -0.00003 0.00000 0.00012 0.00012 2.07657 R14 2.08006 0.00001 0.00000 0.00008 0.00008 2.08014 R15 2.08019 0.00000 0.00000 -0.00006 -0.00006 2.08012 R16 2.07675 -0.00001 0.00000 -0.00027 -0.00027 2.07648 A1 2.01105 0.00003 0.00000 0.00101 0.00101 2.01206 A2 2.09461 -0.00001 0.00000 -0.00018 -0.00018 2.09443 A3 1.57544 0.00001 0.00000 -0.00156 -0.00156 1.57388 A4 2.09448 -0.00001 0.00000 -0.00006 -0.00006 2.09443 A5 1.58500 0.00010 0.00000 0.00032 0.00032 1.58532 A6 1.91940 -0.00012 0.00000 -0.00040 -0.00041 1.91899 A7 2.09431 -0.00001 0.00000 0.00058 0.00058 2.09489 A8 2.09531 0.00000 0.00000 -0.00124 -0.00124 2.09407 A9 1.91891 -0.00010 0.00000 -0.00036 -0.00036 1.91855 A10 2.01212 0.00000 0.00000 0.00008 0.00008 2.01221 A11 1.57098 0.00013 0.00000 0.00350 0.00350 1.57448 A12 1.58630 -0.00001 0.00000 -0.00168 -0.00168 1.58461 A13 2.06603 0.00004 0.00000 0.00035 0.00035 2.06637 A14 2.08854 -0.00006 0.00000 -0.00044 -0.00044 2.08810 A15 2.11529 0.00002 0.00000 -0.00012 -0.00012 2.11517 A16 2.06681 -0.00011 0.00000 -0.00081 -0.00082 2.06599 A17 2.11535 0.00000 0.00000 -0.00045 -0.00045 2.11490 A18 2.08692 0.00013 0.00000 0.00204 0.00204 2.08895 A19 1.73244 0.00016 0.00000 0.00101 0.00101 1.73345 A20 1.77490 -0.00009 0.00000 -0.00149 -0.00149 1.77341 A21 1.54959 0.00001 0.00000 0.00158 0.00158 1.55117 A22 2.09527 -0.00008 0.00000 -0.00078 -0.00078 2.09449 A23 2.11566 0.00003 0.00000 0.00070 0.00070 2.11635 A24 2.00296 0.00002 0.00000 -0.00032 -0.00032 2.00264 A25 1.73514 -0.00003 0.00000 -0.00176 -0.00176 1.73338 A26 1.55086 0.00007 0.00000 0.00106 0.00106 1.55191 A27 1.77439 -0.00005 0.00000 -0.00096 -0.00096 1.77344 A28 2.11698 -0.00007 0.00000 -0.00186 -0.00186 2.11512 A29 2.09368 0.00005 0.00000 0.00120 0.00120 2.09487 A30 2.00188 0.00002 0.00000 0.00130 0.00130 2.00318 D1 -0.00326 0.00007 0.00000 0.00575 0.00575 0.00249 D2 2.69601 0.00006 0.00000 0.00430 0.00430 2.70031 D3 -1.78532 -0.00002 0.00000 0.00130 0.00130 -1.78402 D4 -2.69817 0.00003 0.00000 0.00352 0.00352 -2.69465 D5 0.00110 0.00002 0.00000 0.00207 0.00207 0.00317 D6 1.80295 -0.00006 0.00000 -0.00093 -0.00093 1.80203 D7 1.78489 -0.00001 0.00000 0.00343 0.00343 1.78831 D8 -1.79903 -0.00002 0.00000 0.00197 0.00197 -1.79706 D9 0.00283 -0.00010 0.00000 -0.00103 -0.00102 0.00180 D10 3.03596 -0.00006 0.00000 0.00067 0.00067 3.03663 D11 0.91442 0.00001 0.00000 0.00250 0.00250 0.91692 D12 -1.09273 -0.00003 0.00000 0.00101 0.00101 -1.09172 D13 -1.23605 -0.00002 0.00000 0.00166 0.00166 -1.23440 D14 2.92559 0.00004 0.00000 0.00349 0.00349 2.92908 D15 0.91844 0.00000 0.00000 0.00200 0.00200 0.92044 D16 0.90197 -0.00002 0.00000 0.00163 0.00163 0.90360 D17 -1.21957 0.00005 0.00000 0.00347 0.00347 -1.21610 D18 3.05646 0.00001 0.00000 0.00198 0.00198 3.05844 D19 -0.90661 -0.00003 0.00000 0.00014 0.00014 -0.90647 D20 -3.06202 0.00003 0.00000 0.00111 0.00111 -3.06091 D21 1.21315 0.00001 0.00000 0.00121 0.00121 1.21435 D22 -3.03824 -0.00005 0.00000 -0.00191 -0.00191 -3.04016 D23 1.08953 0.00002 0.00000 -0.00094 -0.00094 1.08859 D24 -0.91848 0.00000 0.00000 -0.00085 -0.00085 -0.91933 D25 1.23276 -0.00005 0.00000 -0.00204 -0.00204 1.23072 D26 -0.92265 0.00001 0.00000 -0.00107 -0.00107 -0.92372 D27 -2.93067 -0.00001 0.00000 -0.00098 -0.00097 -2.93164 D28 0.00390 -0.00007 0.00000 -0.00366 -0.00366 0.00024 D29 2.96502 0.00004 0.00000 0.00150 0.00150 2.96652 D30 -2.96239 -0.00007 0.00000 -0.00220 -0.00220 -2.96459 D31 -0.00127 0.00004 0.00000 0.00297 0.00297 0.00170 D32 -1.92102 0.00007 0.00000 0.00105 0.00105 -1.91997 D33 -0.01223 0.00003 0.00000 -0.00037 -0.00037 -0.01260 D34 2.71760 -0.00005 0.00000 -0.00159 -0.00159 2.71601 D35 1.04304 0.00007 0.00000 -0.00035 -0.00035 1.04269 D36 2.95183 0.00003 0.00000 -0.00177 -0.00177 2.95006 D37 -0.60152 -0.00004 0.00000 -0.00299 -0.00300 -0.60452 D38 -1.04205 -0.00010 0.00000 -0.00224 -0.00224 -1.04429 D39 0.60598 -0.00005 0.00000 -0.00247 -0.00247 0.60351 D40 -2.95142 -0.00003 0.00000 -0.00036 -0.00036 -2.95178 D41 1.91703 -0.00001 0.00000 0.00269 0.00269 1.91972 D42 -2.71813 0.00004 0.00000 0.00246 0.00246 -2.71566 D43 0.00766 0.00005 0.00000 0.00457 0.00458 0.01223 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.005406 0.001800 NO RMS Displacement 0.001473 0.001200 NO Predicted change in Energy=-3.330652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785025 1.318584 -0.753443 2 1 0 -0.694474 1.664118 -1.794007 3 1 0 -1.204773 2.052068 -0.049869 4 6 0 0.030010 0.302675 -0.288799 5 1 0 0.770815 -0.158798 -0.958646 6 1 0 0.255781 0.226816 0.784772 7 6 0 -2.152056 -1.096866 0.503737 8 1 0 -2.293215 -1.452784 1.536930 9 6 0 -2.975570 -0.069051 0.036595 10 1 0 -3.734009 0.345696 0.719839 11 6 0 -1.053072 -1.517763 -0.219655 12 1 0 -0.319132 -2.194420 0.239683 13 1 0 -1.063599 -1.528150 -1.320318 14 6 0 -2.720516 0.561066 -1.166518 15 1 0 -2.299484 0.009359 -2.020925 16 1 0 -3.264487 1.477772 -1.433294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100167 0.000000 3 H 1.099638 1.858206 0.000000 4 C 1.382839 2.155007 2.154565 0.000000 5 H 2.155319 2.483530 3.101089 1.100202 0.000000 6 H 2.154376 3.101439 2.482214 1.099674 1.858351 7 C 3.046912 3.876494 3.334609 2.710764 3.400252 8 H 3.898837 4.833860 3.998329 3.436903 4.158195 9 C 2.710753 3.399762 2.764480 3.045911 3.877365 10 H 3.437089 4.158898 3.146616 3.897055 4.833763 11 C 2.898558 3.568129 3.577085 2.119396 2.391538 12 H 3.680292 4.377796 4.347513 2.576175 2.601488 13 H 2.915963 3.248263 3.801570 2.368951 2.317543 14 C 2.119102 2.390673 2.401556 2.898715 3.570827 15 H 2.369424 2.316415 3.042387 2.917677 3.253221 16 H 2.575902 2.601885 2.546784 3.680276 4.380333 6 7 8 9 10 6 H 0.000000 7 C 2.762027 0.000000 8 H 3.143911 1.101859 0.000000 9 C 3.330005 1.397426 2.152053 0.000000 10 H 3.992088 2.151804 2.445007 1.101847 0.000000 11 C 2.401151 1.381382 2.151225 2.420832 3.397433 12 H 2.547555 2.152663 2.475859 3.408093 4.283004 13 H 3.041722 2.167468 3.111511 2.761488 3.847678 14 C 3.574577 2.421082 3.398060 1.381876 2.152183 15 H 3.801132 2.760324 3.846588 2.167171 3.111715 16 H 4.344766 3.408570 4.284129 2.153302 2.477504 11 12 13 14 15 11 C 0.000000 12 H 1.098874 0.000000 13 H 1.100762 1.852498 0.000000 14 C 2.828153 3.916216 2.670927 0.000000 15 H 2.670247 3.726766 2.093370 1.100754 0.000000 16 H 3.916185 4.995895 3.727229 1.098828 1.852775 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 1.457647 -0.688208 -0.251306 2 1 0 2.003255 -1.236094 0.531318 3 1 0 1.304038 -1.239457 -1.190313 4 6 0 1.454120 0.694627 -0.252790 5 1 0 1.998739 1.247429 0.527111 6 1 0 1.294691 1.242739 -1.192704 7 6 0 -1.256437 0.696060 -0.286236 8 1 0 -1.846163 1.219171 -1.056088 9 6 0 -1.252833 -0.701361 -0.287422 10 1 0 -1.839785 -1.225826 -1.058454 11 6 0 -0.387016 1.413019 0.512697 12 1 0 -0.277536 2.497178 0.370792 13 1 0 -0.091505 1.046434 1.507667 14 6 0 -0.380628 -1.415127 0.512189 15 1 0 -0.088819 -1.046933 1.507650 16 1 0 -0.266034 -2.498703 0.370225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769423 3.8593027 2.4548443 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 142.2081039876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000136 0.000049 0.002923 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655635946 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 0.000042910 0.000016937 -0.000030012 2 1 0.000037692 0.000027703 -0.000023247 3 1 -0.000015785 0.000005414 -0.000000787 4 6 0.000004889 0.000027284 0.000086924 5 1 -0.000059563 -0.000016214 -0.000009801 6 1 0.000092929 0.000039001 -0.000015900 7 6 -0.000306696 0.000047788 0.000327105 8 1 -0.000001230 0.000032223 0.000028811 9 6 -0.000228889 0.000017857 -0.000079612 10 1 0.000024291 0.000065261 -0.000034982 11 6 0.000409762 -0.000220859 -0.000281245 12 1 0.000001895 -0.000050828 -0.000007421 13 1 0.000029446 0.000006714 -0.000013994 14 6 -0.000036298 -0.000068126 0.000116121 15 1 0.000029333 0.000071497 -0.000058781 16 1 -0.000024688 -0.000001653 -0.000003178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409762 RMS 0.000114386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547220 RMS 0.000068967 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 6 7 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14330 0.00171 0.01000 0.01088 0.01236 Eigenvalues --- 0.01453 0.01957 0.02139 0.02775 0.02943 Eigenvalues --- 0.03116 0.03264 0.03508 0.04524 0.04592 Eigenvalues --- 0.04666 0.05065 0.05540 0.05834 0.06724 Eigenvalues --- 0.07356 0.07858 0.08395 0.09154 0.09400 Eigenvalues --- 0.10380 0.15255 0.15920 0.31385 0.31762 Eigenvalues --- 0.33965 0.34470 0.36020 0.38841 0.38927 Eigenvalues --- 0.39254 0.39784 0.41650 0.43244 0.47578 Eigenvalues --- 0.60278 0.91388 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 0.60908 0.57880 0.21997 -0.16294 -0.16231 D4 D39 D2 D42 R3 1 -0.14951 -0.14032 0.13721 -0.13207 -0.11737 RFO step: Lambda0=1.057246524D-08 Lambda=-1.99064294D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125145 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07901 0.00003 0.00000 0.00010 0.00010 2.07911 R2 2.07802 0.00001 0.00000 0.00000 0.00000 2.07801 R3 2.61319 0.00006 0.00000 0.00006 0.00006 2.61325 R4 4.00452 0.00009 0.00000 0.00006 0.00006 4.00459 R5 2.07908 -0.00003 0.00000 0.00003 0.00003 2.07912 R6 2.07808 0.00000 0.00000 -0.00004 -0.00004 2.07804 R7 4.00508 0.00008 0.00000 0.00011 0.00011 4.00519 R8 2.08221 0.00002 0.00000 -0.00004 -0.00004 2.08217 R9 2.64075 0.00017 0.00000 0.00010 0.00010 2.64085 R10 2.61043 0.00055 0.00000 0.00107 0.00107 2.61150 R11 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R12 2.61137 -0.00001 0.00000 -0.00003 -0.00003 2.61134 R13 2.07657 0.00003 0.00000 0.00003 0.00003 2.07660 R14 2.08014 0.00001 0.00000 0.00001 0.00001 2.08014 R15 2.08012 0.00002 0.00000 0.00003 0.00003 2.08016 R16 2.07648 0.00001 0.00000 0.00011 0.00011 2.07659 A1 2.01206 0.00000 0.00000 0.00000 0.00000 2.01205 A2 2.09443 -0.00002 0.00000 -0.00026 -0.00026 2.09417 A3 1.57388 0.00001 0.00000 0.00001 0.00001 1.57388 A4 2.09443 0.00001 0.00000 -0.00001 -0.00001 2.09442 A5 1.58532 -0.00002 0.00000 0.00078 0.00078 1.58610 A6 1.91899 0.00003 0.00000 -0.00012 -0.00012 1.91888 A7 2.09489 0.00000 0.00000 -0.00053 -0.00053 2.09436 A8 2.09407 -0.00001 0.00000 0.00044 0.00044 2.09451 A9 1.91855 0.00003 0.00000 0.00027 0.00027 1.91882 A10 2.01221 0.00000 0.00000 -0.00021 -0.00021 2.01199 A11 1.57448 -0.00005 0.00000 -0.00058 -0.00058 1.57390 A12 1.58461 0.00005 0.00000 0.00098 0.00098 1.58559 A13 2.06637 0.00000 0.00000 -0.00003 -0.00003 2.06635 A14 2.08810 0.00005 0.00000 0.00006 0.00006 2.08816 A15 2.11517 -0.00005 0.00000 -0.00008 -0.00008 2.11508 A16 2.06599 0.00006 0.00000 0.00034 0.00034 2.06633 A17 2.11490 0.00000 0.00000 0.00011 0.00011 2.11501 A18 2.08895 -0.00007 0.00000 -0.00065 -0.00065 2.08830 A19 1.73345 -0.00004 0.00000 0.00035 0.00035 1.73380 A20 1.77341 0.00004 0.00000 0.00058 0.00058 1.77399 A21 1.55117 -0.00001 0.00000 -0.00015 -0.00015 1.55102 A22 2.09449 0.00002 0.00000 -0.00016 -0.00016 2.09433 A23 2.11635 -0.00001 0.00000 -0.00018 -0.00018 2.11617 A24 2.00264 -0.00001 0.00000 0.00003 0.00003 2.00267 A25 1.73338 0.00006 0.00000 0.00057 0.00057 1.73395 A26 1.55191 -0.00007 0.00000 -0.00080 -0.00080 1.55112 A27 1.77344 0.00001 0.00000 0.00039 0.00039 1.77383 A28 2.11512 0.00007 0.00000 0.00097 0.00097 2.11609 A29 2.09487 -0.00005 0.00000 -0.00044 -0.00044 2.09443 A30 2.00318 -0.00002 0.00000 -0.00058 -0.00058 2.00260 D1 0.00249 -0.00003 0.00000 -0.00234 -0.00234 0.00015 D2 2.70031 -0.00005 0.00000 -0.00317 -0.00317 2.69714 D3 -1.78402 0.00002 0.00000 -0.00154 -0.00154 -1.78555 D4 -2.69465 -0.00001 0.00000 -0.00164 -0.00164 -2.69629 D5 0.00317 -0.00003 0.00000 -0.00247 -0.00247 0.00070 D6 1.80203 0.00004 0.00000 -0.00083 -0.00083 1.80120 D7 1.78831 0.00000 0.00000 -0.00254 -0.00254 1.78577 D8 -1.79706 -0.00003 0.00000 -0.00337 -0.00337 -1.80043 D9 0.00180 0.00005 0.00000 -0.00173 -0.00173 0.00007 D10 3.03663 0.00002 0.00000 0.00080 0.00080 3.03743 D11 0.91692 -0.00003 0.00000 -0.00008 -0.00008 0.91684 D12 -1.09172 0.00000 0.00000 0.00066 0.00066 -1.09106 D13 -1.23440 0.00002 0.00000 0.00080 0.00080 -1.23359 D14 2.92908 -0.00003 0.00000 -0.00008 -0.00008 2.92900 D15 0.92044 0.00000 0.00000 0.00066 0.00066 0.92110 D16 0.90360 0.00003 0.00000 0.00111 0.00111 0.90471 D17 -1.21610 -0.00003 0.00000 0.00023 0.00023 -1.21588 D18 3.05844 0.00001 0.00000 0.00097 0.00097 3.05941 D19 -0.90647 0.00002 0.00000 0.00176 0.00176 -0.90472 D20 -3.06091 -0.00001 0.00000 0.00161 0.00161 -3.05930 D21 1.21435 0.00000 0.00000 0.00157 0.00157 1.21592 D22 -3.04016 0.00003 0.00000 0.00252 0.00252 -3.03764 D23 1.08859 0.00001 0.00000 0.00237 0.00237 1.09097 D24 -0.91933 0.00002 0.00000 0.00233 0.00233 -0.91700 D25 1.23072 0.00004 0.00000 0.00273 0.00273 1.23345 D26 -0.92372 0.00001 0.00000 0.00259 0.00259 -0.92113 D27 -2.93164 0.00002 0.00000 0.00254 0.00254 -2.92910 D28 0.00024 0.00002 0.00000 -0.00058 -0.00058 -0.00034 D29 2.96652 -0.00004 0.00000 -0.00196 -0.00196 2.96456 D30 -2.96459 0.00002 0.00000 -0.00024 -0.00024 -2.96483 D31 0.00170 -0.00003 0.00000 -0.00163 -0.00163 0.00007 D32 -1.91997 -0.00001 0.00000 0.00056 0.00056 -1.91940 D33 -0.01260 0.00003 0.00000 0.00144 0.00144 -0.01117 D34 2.71601 0.00002 0.00000 0.00056 0.00056 2.71657 D35 1.04269 -0.00002 0.00000 0.00021 0.00021 1.04291 D36 2.95006 0.00001 0.00000 0.00109 0.00109 2.95114 D37 -0.60452 0.00001 0.00000 0.00021 0.00021 -0.60431 D38 -1.04429 0.00005 0.00000 0.00115 0.00115 -1.04314 D39 0.60351 0.00002 0.00000 0.00076 0.00076 0.60427 D40 -2.95178 0.00001 0.00000 0.00046 0.00046 -2.95132 D41 1.91972 0.00001 0.00000 -0.00015 -0.00015 1.91957 D42 -2.71566 -0.00002 0.00000 -0.00054 -0.00054 -2.71620 D43 0.01223 -0.00003 0.00000 -0.00084 -0.00084 0.01139 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005834 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-9.900363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785183 1.318781 -0.752736 2 1 0 -0.694677 1.665329 -1.793023 3 1 0 -1.204474 2.051751 -0.048356 4 6 0 0.030217 0.302548 -0.289349 5 1 0 0.769363 -0.159139 -0.960911 6 1 0 0.258868 0.226926 0.783608 7 6 0 -2.152557 -1.096852 0.504159 8 1 0 -2.293615 -1.451746 1.537697 9 6 0 -2.976433 -0.069732 0.035967 10 1 0 -3.735478 0.345316 0.718342 11 6 0 -1.052791 -1.517956 -0.219002 12 1 0 -0.319242 -2.194742 0.240802 13 1 0 -1.063227 -1.528932 -1.319663 14 6 0 -2.720387 0.560891 -1.166653 15 1 0 -2.298296 0.010518 -2.021419 16 1 0 -3.264893 1.477361 -1.433381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100220 0.000000 3 H 1.099636 1.858246 0.000000 4 C 1.382872 2.154920 2.154589 0.000000 5 H 2.155040 2.482843 3.101100 1.100220 0.000000 6 H 2.154656 3.101174 2.482644 1.099653 1.858224 7 C 3.047094 3.877126 3.334342 2.711545 3.400493 8 H 3.898367 4.833886 3.997034 3.437418 4.158811 9 C 2.711382 3.400301 2.765436 3.047026 3.877208 10 H 3.437433 4.158829 3.147336 3.898427 4.834041 11 C 2.898890 3.569186 3.577000 2.119455 2.391037 12 H 3.680906 4.379218 4.347407 2.576749 2.602471 13 H 2.916880 3.250109 3.802297 2.368857 2.315906 14 C 2.119136 2.390737 2.402341 2.898659 3.569191 15 H 2.368675 2.315634 3.042377 2.916732 3.250230 16 H 2.576313 2.602054 2.548244 3.680591 4.379108 6 7 8 9 10 6 H 0.000000 7 C 2.765041 0.000000 8 H 3.146706 1.101839 0.000000 9 C 3.333788 1.397480 2.152068 0.000000 10 H 3.996633 2.152060 2.445351 1.101840 0.000000 11 C 2.402143 1.381946 2.151748 2.421313 3.398118 12 H 2.548200 2.153082 2.476314 3.408561 4.283761 13 H 3.042158 2.167869 3.111964 2.761766 3.848012 14 C 3.576452 2.421189 3.397992 1.381861 2.151764 15 H 3.801855 2.761531 3.847798 2.167751 3.111892 16 H 4.346898 3.408508 4.283731 2.153065 2.476467 11 12 13 14 15 11 C 0.000000 12 H 1.098888 0.000000 13 H 1.100765 1.852531 0.000000 14 C 2.828519 3.916624 2.671508 0.000000 15 H 2.671371 3.727932 2.094699 1.100771 0.000000 16 H 3.916636 4.996408 3.728011 1.098885 1.852492 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 1.456486 -0.690548 -0.252006 2 1 0 2.001598 -1.240034 0.529917 3 1 0 1.301918 -1.240570 -1.191572 4 6 0 1.455639 0.692324 -0.252133 5 1 0 2.000132 1.242808 0.529518 6 1 0 1.299746 1.242073 -1.191660 7 6 0 -1.255681 0.697879 -0.286620 8 1 0 -1.844019 1.221403 -1.057223 9 6 0 -1.254660 -0.699601 -0.286641 10 1 0 -1.842499 -1.223948 -1.057068 11 6 0 -0.384700 1.414088 0.512261 12 1 0 -0.273999 2.498102 0.370084 13 1 0 -0.090051 1.047453 1.507471 14 6 0 -0.382705 -1.414431 0.512265 15 1 0 -0.088708 -1.047246 1.507472 16 1 0 -0.270398 -2.498305 0.370308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764848 3.8580260 2.4540057 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 142.1982150730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000013 0.000799 Ang= 0.09 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) = 0.111654677856 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 -0.000005045 0.000032224 -0.000018900 2 1 -0.000002820 0.000009173 -0.000000652 3 1 -0.000022514 -0.000001240 -0.000007634 4 6 0.000018293 -0.000062321 0.000040546 5 1 -0.000012923 -0.000002728 0.000000443 6 1 0.000008158 0.000002790 -0.000009985 7 6 0.000088829 -0.000010872 -0.000047913 8 1 -0.000002493 -0.000005091 -0.000002085 9 6 0.000005697 -0.000030680 0.000003243 10 1 0.000006186 0.000009640 -0.000001727 11 6 -0.000077349 0.000036374 0.000046601 12 1 -0.000001911 0.000005935 -0.000002638 13 1 -0.000001447 0.000004246 0.000006884 14 6 0.000001249 0.000012085 -0.000010006 15 1 0.000002505 -0.000000002 -0.000000155 16 1 -0.000004415 0.000000467 0.000003978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088829 RMS 0.000024846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099175 RMS 0.000013331 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 6 7 14 15 16 17 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 --- -0.14303 -0.00089 0.00960 0.01087 0.01437 Eigenvalues --- 0.01478 0.01887 0.02136 0.02779 0.02941 Eigenvalues --- 0.03118 0.03264 0.03497 0.04530 0.04551 Eigenvalues --- 0.04668 0.05052 0.05546 0.05811 0.06724 Eigenvalues --- 0.07400 0.07851 0.08380 0.09128 0.09407 Eigenvalues --- 0.10373 0.15236 0.15895 0.31386 0.31762 Eigenvalues --- 0.33966 0.34468 0.36125 0.38859 0.38927 Eigenvalues --- 0.39334 0.39819 0.41677 0.43270 0.47888 Eigenvalues --- 0.60536 0.91354 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 0.60642 0.58004 0.21943 -0.16639 -0.16227 D4 D39 D2 D42 D37 1 -0.14984 -0.13971 0.13709 -0.13247 0.11803 RFO step: Lambda0=4.097432116D-11 Lambda=-8.91437025D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07805266 RMS(Int)= 0.00354577 Iteration 2 RMS(Cart)= 0.00424066 RMS(Int)= 0.00096649 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00096649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.00000 0.00000 -0.00085 -0.00085 2.07827 R2 2.07801 0.00000 0.00000 0.00018 0.00018 2.07820 R3 2.61325 0.00005 0.00000 0.00076 0.00000 2.61325 R4 4.00459 -0.00001 0.00000 -0.01351 -0.01366 3.99093 R5 2.07912 -0.00001 0.00000 0.00052 0.00052 2.07963 R6 2.07804 -0.00001 0.00000 -0.00444 -0.00444 2.07361 R7 4.00519 -0.00002 0.00000 -0.00999 -0.01032 3.99487 R8 2.08217 0.00000 0.00000 0.00160 0.00160 2.08378 R9 2.64085 0.00000 0.00000 -0.00245 -0.00172 2.63913 R10 2.61150 -0.00010 0.00000 -0.02693 -0.02634 2.58516 R11 2.08218 0.00000 0.00000 0.00030 0.00030 2.08248 R12 2.61134 0.00000 0.00000 0.00533 0.00550 2.61684 R13 2.07660 -0.00001 0.00000 -0.00084 -0.00084 2.07576 R14 2.08014 -0.00001 0.00000 -0.00012 -0.00012 2.08002 R15 2.08016 0.00000 0.00000 -0.00013 -0.00013 2.08002 R16 2.07659 0.00000 0.00000 -0.00055 -0.00055 2.07605 A1 2.01205 -0.00001 0.00000 -0.00912 -0.00936 2.00269 A2 2.09417 0.00001 0.00000 0.01321 0.01369 2.10785 A3 1.57388 0.00000 0.00000 -0.01215 -0.01032 1.56356 A4 2.09442 0.00000 0.00000 0.00240 0.00244 2.09686 A5 1.58610 0.00000 0.00000 0.00000 0.00202 1.58811 A6 1.91888 -0.00001 0.00000 -0.00507 -0.00955 1.90933 A7 2.09436 0.00000 0.00000 -0.01887 -0.01860 2.07577 A8 2.09451 0.00001 0.00000 0.01693 0.01736 2.11187 A9 1.91882 0.00000 0.00000 0.01064 0.00587 1.92469 A10 2.01199 0.00000 0.00000 0.00579 0.00555 2.01754 A11 1.57390 0.00000 0.00000 0.00099 0.00311 1.57701 A12 1.58559 0.00000 0.00000 -0.02066 -0.01879 1.56680 A13 2.06635 0.00000 0.00000 -0.00591 -0.00605 2.06030 A14 2.08816 -0.00001 0.00000 0.00474 0.00472 2.09288 A15 2.11508 0.00001 0.00000 0.00601 0.00564 2.12073 A16 2.06633 0.00000 0.00000 0.00060 0.00073 2.06706 A17 2.11501 0.00001 0.00000 0.00622 0.00540 2.12041 A18 2.08830 -0.00001 0.00000 -0.01106 -0.01080 2.07750 A19 1.73380 0.00001 0.00000 0.01421 0.01223 1.74602 A20 1.77399 -0.00001 0.00000 -0.00635 -0.00501 1.76898 A21 1.55102 0.00000 0.00000 -0.01530 -0.01517 1.53585 A22 2.09433 0.00000 0.00000 0.00125 0.00149 2.09582 A23 2.11617 0.00000 0.00000 -0.00353 -0.00337 2.11280 A24 2.00267 0.00000 0.00000 0.00467 0.00449 2.00717 A25 1.73395 -0.00001 0.00000 -0.03314 -0.03491 1.69904 A26 1.55112 0.00001 0.00000 0.02704 0.02701 1.57812 A27 1.77383 0.00000 0.00000 0.01099 0.01196 1.78579 A28 2.11609 -0.00001 0.00000 -0.01014 -0.01013 2.10597 A29 2.09443 0.00001 0.00000 -0.00227 -0.00172 2.09271 A30 2.00260 0.00000 0.00000 0.01155 0.01117 2.01377 D1 0.00015 0.00000 0.00000 -0.15061 -0.15065 -0.15050 D2 2.69714 0.00000 0.00000 -0.13934 -0.13822 2.55892 D3 -1.78555 0.00000 0.00000 -0.14960 -0.14915 -1.93470 D4 -2.69629 -0.00001 0.00000 -0.16491 -0.16610 -2.86238 D5 0.00070 -0.00001 0.00000 -0.15365 -0.15366 -0.15296 D6 1.80120 -0.00002 0.00000 -0.16391 -0.16459 1.63660 D7 1.78577 -0.00001 0.00000 -0.16270 -0.16339 1.62238 D8 -1.80043 -0.00001 0.00000 -0.15144 -0.15096 -1.95138 D9 0.00007 -0.00001 0.00000 -0.16169 -0.16188 -0.16182 D10 3.03743 0.00000 0.00000 0.13625 0.13595 -3.10980 D11 0.91684 0.00000 0.00000 0.14423 0.14454 1.06138 D12 -1.09106 0.00000 0.00000 0.12569 0.12567 -0.96539 D13 -1.23359 -0.00001 0.00000 0.12690 0.12642 -1.10717 D14 2.92900 -0.00001 0.00000 0.13489 0.13501 3.06402 D15 0.92110 -0.00001 0.00000 0.11635 0.11614 1.03724 D16 0.90471 -0.00001 0.00000 0.12827 0.12760 1.03231 D17 -1.21588 0.00000 0.00000 0.13625 0.13619 -1.07969 D18 3.05941 -0.00001 0.00000 0.11772 0.11732 -3.10646 D19 -0.90472 0.00000 0.00000 0.13418 0.13416 -0.77055 D20 -3.05930 0.00000 0.00000 0.12990 0.12989 -2.92941 D21 1.21592 0.00000 0.00000 0.12893 0.12883 1.34476 D22 -3.03764 0.00000 0.00000 0.15182 0.15172 -2.88591 D23 1.09097 0.00000 0.00000 0.14754 0.14745 1.23842 D24 -0.91700 0.00000 0.00000 0.14658 0.14639 -0.77060 D25 1.23345 0.00000 0.00000 0.14624 0.14630 1.37975 D26 -0.92113 0.00000 0.00000 0.14195 0.14202 -0.77911 D27 -2.92910 0.00000 0.00000 0.14099 0.14097 -2.78813 D28 -0.00034 0.00001 0.00000 0.03062 0.03055 0.03021 D29 2.96456 0.00000 0.00000 0.00206 0.00136 2.96592 D30 -2.96483 0.00000 0.00000 -0.00107 -0.00044 -2.96527 D31 0.00007 0.00000 0.00000 -0.02963 -0.02963 -0.02956 D32 -1.91940 0.00000 0.00000 -0.03768 -0.03844 -1.95784 D33 -0.01117 0.00000 0.00000 -0.03541 -0.03573 -0.04690 D34 2.71657 0.00000 0.00000 -0.02758 -0.02725 2.68932 D35 1.04291 0.00001 0.00000 -0.00666 -0.00795 1.03496 D36 2.95114 0.00000 0.00000 -0.00439 -0.00524 2.94590 D37 -0.60431 0.00001 0.00000 0.00344 0.00324 -0.60107 D38 -1.04314 -0.00001 0.00000 -0.00792 -0.00682 -1.04996 D39 0.60427 -0.00001 0.00000 0.00150 0.00171 0.60598 D40 -2.95132 0.00000 0.00000 0.00177 0.00239 -2.94892 D41 1.91957 -0.00001 0.00000 -0.03565 -0.03502 1.88455 D42 -2.71620 -0.00001 0.00000 -0.02623 -0.02649 -2.74269 D43 0.01139 0.00000 0.00000 -0.02596 -0.02580 -0.01441 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.277474 0.001800 NO RMS Displacement 0.077998 0.001200 NO Predicted change in Energy=-2.617442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803833 1.326014 -0.693664 2 1 0 -0.733792 1.791348 -1.687674 3 1 0 -1.254170 1.962509 0.081890 4 6 0 0.037267 0.287650 -0.337728 5 1 0 0.680778 -0.164078 -1.107743 6 1 0 0.381576 0.168673 0.697345 7 6 0 -2.149128 -1.069472 0.514689 8 1 0 -2.319088 -1.400723 1.552622 9 6 0 -2.973218 -0.064892 0.002733 10 1 0 -3.737701 0.374342 0.663825 11 6 0 -1.053902 -1.515460 -0.173072 12 1 0 -0.321073 -2.167340 0.321498 13 1 0 -1.056858 -1.568973 -1.272469 14 6 0 -2.698933 0.548703 -1.207996 15 1 0 -2.249803 -0.019990 -2.036496 16 1 0 -3.250927 1.452012 -1.501675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099771 0.000000 3 H 1.099734 1.852417 0.000000 4 C 1.382874 2.162867 2.156164 0.000000 5 H 2.143806 2.482140 3.111531 1.100494 0.000000 6 H 2.163224 3.092803 2.504455 1.097306 1.859728 7 C 3.001381 3.877869 3.190795 2.710852 3.385319 8 H 3.844072 4.816845 3.822097 3.460699 4.195953 9 C 2.669423 3.364243 2.659275 3.050119 3.820299 10 H 3.369873 4.069512 3.004804 3.906535 4.790752 11 C 2.899574 3.651228 3.493047 2.113994 2.389342 12 H 3.669759 4.458511 4.240723 2.567093 2.656971 13 H 2.963104 3.401253 3.787424 2.349021 2.240589 14 C 2.111907 2.374034 2.397914 2.883107 3.455510 15 H 2.388672 2.387658 3.067434 2.865510 3.077604 16 H 2.580121 2.546706 2.599101 3.677327 4.269102 6 7 8 9 10 6 H 0.000000 7 C 2.823266 0.000000 8 H 3.238532 1.102687 0.000000 9 C 3.433902 1.396569 2.148135 0.000000 10 H 4.124545 2.151838 2.439934 1.102000 0.000000 11 C 2.377925 1.368006 2.142867 2.412226 3.387408 12 H 2.468184 2.141126 2.468892 3.399378 4.272082 13 H 2.994774 2.153250 3.098817 2.749697 3.835704 14 C 3.642016 2.426607 3.400817 1.384773 2.147826 15 H 3.799162 2.760452 3.846166 2.164210 3.108227 16 H 4.435958 3.411388 4.281957 2.154383 2.467330 11 12 13 14 15 11 C 0.000000 12 H 1.098446 0.000000 13 H 1.100702 1.854765 0.000000 14 C 2.835130 3.920518 2.680507 0.000000 15 H 2.671883 3.727096 2.099096 1.100701 0.000000 16 H 3.924029 5.000772 3.740699 1.098596 1.858783 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 1.406297 -0.724630 -0.312151 2 1 0 1.964326 -1.380335 0.372065 3 1 0 1.144313 -1.182433 -1.277136 4 6 0 1.484289 0.651030 -0.194604 5 1 0 1.996104 1.082569 0.678842 6 1 0 1.429322 1.297874 -1.079280 7 6 0 -1.223450 0.721968 -0.303416 8 1 0 -1.808625 1.236482 -1.083650 9 6 0 -1.262249 -0.673575 -0.266557 10 1 0 -1.850544 -1.202580 -1.033673 11 6 0 -0.359020 1.434168 0.482060 12 1 0 -0.214531 2.508973 0.307414 13 1 0 -0.091805 1.086869 1.491775 14 6 0 -0.403587 -1.399993 0.541288 15 1 0 -0.094463 -1.011980 1.523851 16 1 0 -0.327775 -2.489246 0.420074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3696181 3.9077999 2.4740175 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 142.4342112171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.001089 0.000032 0.013310 Ang= -1.53 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) = 0.112710481688 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.002032833 0.001043231 0.000605186 2 1 -0.000040874 -0.001488853 -0.000880209 3 1 0.002275898 0.001374470 0.000839978 4 6 0.000300197 0.000597629 -0.003308882 5 1 0.002593435 0.001109829 0.000714922 6 1 -0.000850494 0.000061945 0.001281297 7 6 -0.014629320 0.002564200 0.008139027 8 1 0.000572262 0.000727860 0.000514510 9 6 -0.001337464 0.004386914 -0.001361956 10 1 -0.000615444 -0.000874072 0.000131179 11 6 0.012186776 -0.005174569 -0.007898252 12 1 0.000560951 -0.000992251 -0.000356541 13 1 0.000362636 -0.000919516 -0.000838381 14 6 0.000063710 -0.003458833 0.003278760 15 1 0.000240931 0.001150665 -0.000543004 16 1 0.000349633 -0.000108649 -0.000317635 ------------------------------------------------------------------- Cartesian Forces: Max 0.014629320 RMS 0.003582384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016663906 RMS 0.001965528 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 7 8 13 14 17 18 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 --- -0.14118 0.00165 0.00979 0.01122 0.01407 Eigenvalues --- 0.01711 0.01797 0.02136 0.02784 0.02936 Eigenvalues --- 0.03144 0.03264 0.03503 0.04522 0.04623 Eigenvalues --- 0.04753 0.05237 0.05543 0.05861 0.06728 Eigenvalues --- 0.07117 0.07863 0.08327 0.09021 0.09554 Eigenvalues --- 0.10341 0.15276 0.15866 0.31386 0.31763 Eigenvalues --- 0.33964 0.34475 0.36283 0.38888 0.38932 Eigenvalues --- 0.39524 0.39928 0.41742 0.43302 0.48950 Eigenvalues --- 0.61228 0.91300 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 0.60946 0.58229 0.22067 -0.16162 -0.16065 D2 D39 D42 D4 R3 1 0.14629 -0.14273 -0.13375 -0.13325 -0.11504 RFO step: Lambda0=5.587176832D-06 Lambda=-1.64506387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03999070 RMS(Int)= 0.00098536 Iteration 2 RMS(Cart)= 0.00113329 RMS(Int)= 0.00022178 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00022178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07827 0.00016 0.00000 0.00087 0.00087 2.07913 R2 2.07820 0.00046 0.00000 0.00020 0.00020 2.07839 R3 2.61325 0.00081 0.00000 0.00048 0.00030 2.61355 R4 3.99093 0.00118 0.00000 0.00782 0.00783 3.99875 R5 2.07963 0.00056 0.00000 -0.00047 -0.00047 2.07916 R6 2.07361 0.00094 0.00000 0.00431 0.00431 2.07792 R7 3.99487 0.00232 0.00000 0.01782 0.01770 4.01257 R8 2.08378 0.00018 0.00000 -0.00147 -0.00147 2.08231 R9 2.63913 0.00094 0.00000 0.00144 0.00162 2.64075 R10 2.58516 0.01666 0.00000 0.02778 0.02794 2.61310 R11 2.08248 0.00016 0.00000 -0.00039 -0.00039 2.08209 R12 2.61684 -0.00123 0.00000 -0.00565 -0.00563 2.61121 R13 2.07576 0.00080 0.00000 0.00091 0.00091 2.07667 R14 2.08002 0.00088 0.00000 -0.00006 -0.00006 2.07996 R15 2.08002 -0.00009 0.00000 0.00022 0.00022 2.08025 R16 2.07605 -0.00018 0.00000 0.00047 0.00047 2.07652 A1 2.00269 0.00064 0.00000 0.00910 0.00899 2.01168 A2 2.10785 -0.00127 0.00000 -0.01086 -0.01076 2.09709 A3 1.56356 0.00044 0.00000 0.00199 0.00234 1.56590 A4 2.09686 0.00018 0.00000 -0.00458 -0.00465 2.09221 A5 1.58811 -0.00004 0.00000 0.01159 0.01208 1.60019 A6 1.90933 0.00078 0.00000 0.00394 0.00299 1.91232 A7 2.07577 0.00079 0.00000 0.01451 0.01454 2.09031 A8 2.11187 -0.00105 0.00000 -0.01481 -0.01469 2.09717 A9 1.92469 0.00013 0.00000 -0.00072 -0.00186 1.92283 A10 2.01754 -0.00008 0.00000 -0.00440 -0.00449 2.01305 A11 1.57701 -0.00025 0.00000 0.00675 0.00722 1.58423 A12 1.56680 0.00094 0.00000 0.00484 0.00521 1.57201 A13 2.06030 0.00050 0.00000 0.00624 0.00609 2.06639 A14 2.09288 0.00062 0.00000 -0.00563 -0.00572 2.08716 A15 2.12073 -0.00123 0.00000 -0.00383 -0.00389 2.11683 A16 2.06706 -0.00025 0.00000 -0.00021 -0.00024 2.06683 A17 2.12041 -0.00064 0.00000 -0.00698 -0.00718 2.11323 A18 2.07750 0.00089 0.00000 0.01125 0.01124 2.08874 A19 1.74602 -0.00070 0.00000 -0.00147 -0.00190 1.74412 A20 1.76898 0.00077 0.00000 0.00316 0.00348 1.77247 A21 1.53585 0.00020 0.00000 0.00768 0.00767 1.54351 A22 2.09582 0.00037 0.00000 -0.00367 -0.00365 2.09217 A23 2.11280 0.00009 0.00000 0.00493 0.00497 2.11777 A24 2.00717 -0.00057 0.00000 -0.00462 -0.00466 2.00251 A25 1.69904 0.00254 0.00000 0.02679 0.02641 1.72545 A26 1.57812 -0.00168 0.00000 -0.02128 -0.02135 1.55677 A27 1.78579 -0.00064 0.00000 -0.01035 -0.01025 1.77554 A28 2.10597 0.00135 0.00000 0.01002 0.01010 2.11607 A29 2.09271 -0.00114 0.00000 0.00239 0.00255 2.09526 A30 2.01377 -0.00030 0.00000 -0.01108 -0.01131 2.00246 D1 -0.15050 0.00116 0.00000 0.09295 0.09295 -0.05755 D2 2.55892 0.00024 0.00000 0.07970 0.07995 2.63887 D3 -1.93470 0.00099 0.00000 0.07777 0.07781 -1.85689 D4 -2.86238 0.00219 0.00000 0.10787 0.10762 -2.75476 D5 -0.15296 0.00127 0.00000 0.09462 0.09461 -0.05835 D6 1.63660 0.00202 0.00000 0.09270 0.09247 1.72908 D7 1.62238 0.00162 0.00000 0.09290 0.09272 1.71510 D8 -1.95138 0.00071 0.00000 0.07964 0.07971 -1.87167 D9 -0.16182 0.00146 0.00000 0.07772 0.07757 -0.08424 D10 -3.10980 0.00052 0.00000 -0.06609 -0.06621 3.10717 D11 1.06138 -0.00080 0.00000 -0.07525 -0.07512 0.98626 D12 -0.96539 -0.00001 0.00000 -0.05739 -0.05748 -1.02288 D13 -1.10717 0.00117 0.00000 -0.05696 -0.05711 -1.16428 D14 3.06402 -0.00015 0.00000 -0.06612 -0.06602 2.99799 D15 1.03724 0.00064 0.00000 -0.04826 -0.04839 0.98885 D16 1.03231 0.00154 0.00000 -0.05601 -0.05618 0.97614 D17 -1.07969 0.00022 0.00000 -0.06517 -0.06508 -1.14477 D18 -3.10646 0.00101 0.00000 -0.04731 -0.04745 3.12928 D19 -0.77055 0.00068 0.00000 -0.06043 -0.06048 -0.83103 D20 -2.92941 0.00027 0.00000 -0.05705 -0.05707 -2.98648 D21 1.34476 0.00076 0.00000 -0.05408 -0.05412 1.29064 D22 -2.88591 -0.00010 0.00000 -0.07904 -0.07908 -2.96500 D23 1.23842 -0.00052 0.00000 -0.07565 -0.07567 1.16274 D24 -0.77060 -0.00002 0.00000 -0.07269 -0.07273 -0.84333 D25 1.37975 -0.00003 0.00000 -0.07465 -0.07468 1.30507 D26 -0.77911 -0.00044 0.00000 -0.07126 -0.07126 -0.85037 D27 -2.78813 0.00005 0.00000 -0.06830 -0.06832 -2.85644 D28 0.03021 -0.00082 0.00000 -0.03211 -0.03218 -0.00196 D29 2.96592 -0.00069 0.00000 -0.00807 -0.00832 2.95760 D30 -2.96527 0.00006 0.00000 -0.00643 -0.00628 -2.97155 D31 -0.02956 0.00019 0.00000 0.01762 0.01758 -0.01198 D32 -1.95784 -0.00010 0.00000 0.02323 0.02300 -1.93485 D33 -0.04690 0.00050 0.00000 0.02465 0.02453 -0.02236 D34 2.68932 0.00007 0.00000 0.01395 0.01397 2.70328 D35 1.03496 -0.00101 0.00000 -0.00195 -0.00223 1.03273 D36 2.94590 -0.00040 0.00000 -0.00052 -0.00070 2.94521 D37 -0.60107 -0.00083 0.00000 -0.01123 -0.01126 -0.61233 D38 -1.04996 0.00052 0.00000 -0.00030 -0.00015 -1.05011 D39 0.60598 0.00033 0.00000 -0.00729 -0.00724 0.59874 D40 -2.94892 0.00002 0.00000 -0.00613 -0.00608 -2.95500 D41 1.88455 0.00052 0.00000 0.02255 0.02265 1.90720 D42 -2.74269 0.00033 0.00000 0.01556 0.01555 -2.72714 D43 -0.01441 0.00002 0.00000 0.01672 0.01672 0.00231 Item Value Threshold Converged? Maximum Force 0.016664 0.000450 NO RMS Force 0.001966 0.000300 NO Maximum Displacement 0.128925 0.001800 NO RMS Displacement 0.039957 0.001200 NO Predicted change in Energy=-9.468386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793870 1.326631 -0.724467 2 1 0 -0.718423 1.729298 -1.745580 3 1 0 -1.215030 2.015935 0.021944 4 6 0 0.036977 0.297480 -0.320344 5 1 0 0.736426 -0.154289 -1.039519 6 1 0 0.321242 0.199914 0.737372 7 6 0 -2.160266 -1.085916 0.511425 8 1 0 -2.310355 -1.427866 1.548127 9 6 0 -2.982036 -0.067030 0.022176 10 1 0 -3.749737 0.354112 0.690921 11 6 0 -1.054842 -1.519501 -0.197205 12 1 0 -0.322993 -2.183967 0.282927 13 1 0 -1.058529 -1.556749 -1.297238 14 6 0 -2.709397 0.552815 -1.182321 15 1 0 -2.266830 -0.003003 -2.023157 16 1 0 -3.255143 1.462457 -1.468979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100229 0.000000 3 H 1.099839 1.858203 0.000000 4 C 1.383030 2.156856 2.153548 0.000000 5 H 2.152717 2.482541 3.105601 1.100244 0.000000 6 H 2.156372 3.095960 2.483928 1.099586 1.858812 7 C 3.035597 3.885668 3.279412 2.726445 3.415286 8 H 3.879647 4.832228 3.922848 3.460921 4.195329 9 C 2.699600 3.387580 2.731493 3.060168 3.868045 10 H 3.418518 4.125110 3.103857 3.919830 4.835138 11 C 2.906300 3.614601 3.545842 2.123359 2.404566 12 H 3.682508 4.425477 4.301513 2.578971 2.644016 13 H 2.951608 3.333885 3.811667 2.364872 2.292417 14 C 2.116049 2.380199 2.413319 2.889769 3.520523 15 H 2.371526 2.339975 3.060202 2.880519 3.163855 16 H 2.574997 2.565669 2.586745 3.676219 4.327924 6 7 8 9 10 6 H 0.000000 7 C 2.803978 0.000000 8 H 3.198796 1.101910 0.000000 9 C 3.390340 1.397426 2.152104 0.000000 10 H 4.074163 2.152283 2.445827 1.101792 0.000000 11 C 2.392369 1.382792 2.151951 2.423195 3.400243 12 H 2.510866 2.152556 2.474273 3.408800 4.283793 13 H 3.021468 2.169509 3.111234 2.767670 3.853150 14 C 3.604792 2.419868 3.396715 1.381793 2.151935 15 H 3.789434 2.758289 3.845282 2.167719 3.113320 16 H 4.387770 3.408073 4.283633 2.153477 2.477542 11 12 13 14 15 11 C 0.000000 12 H 1.098929 0.000000 13 H 1.100669 1.852386 0.000000 14 C 2.828868 3.915590 2.681200 0.000000 15 H 2.665104 3.721979 2.097874 1.100820 0.000000 16 H 3.918010 4.996307 3.737675 1.098845 1.852417 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 1.440350 -0.701275 -0.282411 2 1 0 1.993211 -1.299469 0.457192 3 1 0 1.245383 -1.203651 -1.241187 4 6 0 1.472157 0.680088 -0.222428 5 1 0 2.007420 1.178964 0.599250 6 1 0 1.357773 1.275655 -1.139655 7 6 0 -1.253234 0.698465 -0.295981 8 1 0 -1.839740 1.213520 -1.073757 9 6 0 -1.259238 -0.698794 -0.275244 10 1 0 -1.851557 -1.231987 -1.036039 11 6 0 -0.382306 1.424645 0.495385 12 1 0 -0.264370 2.504767 0.330849 13 1 0 -0.097930 1.078161 1.500647 14 6 0 -0.383634 -1.404034 0.528066 15 1 0 -0.076328 -1.019568 1.512725 16 1 0 -0.278430 -2.490960 0.405652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773262 3.8552776 2.4531621 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 142.1870769540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.001865 -0.000348 -0.010124 Ang= 1.18 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) = 0.111776895016 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171894 -0.000097040 -0.000001915 2 1 -0.000193585 -0.000361152 -0.000141932 3 1 0.000333842 0.000275336 -0.000165496 4 6 -0.000131089 0.000071091 0.000081949 5 1 0.000324585 0.000124159 0.000281223 6 1 -0.000419187 -0.000187398 0.000019467 7 6 0.000774410 -0.000604439 -0.000576966 8 1 0.000096157 0.000150401 0.000015430 9 6 0.000457641 -0.000215776 0.000352885 10 1 -0.000107844 -0.000101106 -0.000068092 11 6 -0.000737388 0.000504538 0.000427946 12 1 0.000003160 -0.000055490 -0.000110956 13 1 -0.000212971 0.000102094 0.000035355 14 6 0.000053221 0.000309650 -0.000193240 15 1 -0.000037986 0.000041664 -0.000033354 16 1 -0.000031073 0.000043466 0.000077697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774410 RMS 0.000282174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173576 RMS 0.000161586 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 6 7 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.14090 0.00128 0.00999 0.01088 0.01436 Eigenvalues --- 0.01724 0.01775 0.02135 0.02787 0.02963 Eigenvalues --- 0.03135 0.03263 0.03519 0.04520 0.04631 Eigenvalues --- 0.04761 0.05235 0.05549 0.05881 0.06717 Eigenvalues --- 0.07242 0.07882 0.08378 0.09077 0.09480 Eigenvalues --- 0.10322 0.15294 0.15866 0.31387 0.31763 Eigenvalues --- 0.33962 0.34470 0.36321 0.38889 0.38933 Eigenvalues --- 0.39524 0.39948 0.41752 0.43308 0.49030 Eigenvalues --- 0.61326 0.90938 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R12 R10 1 0.60757 0.58257 0.22013 -0.16313 -0.16074 D39 D2 D4 D42 R3 1 -0.14932 0.14705 -0.13412 -0.13274 -0.11542 RFO step: Lambda0=1.883252357D-08 Lambda=-3.08350262D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04562250 RMS(Int)= 0.00114925 Iteration 2 RMS(Cart)= 0.00140611 RMS(Int)= 0.00034892 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00034892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07913 -0.00001 0.00000 0.00006 0.00006 2.07919 R2 2.07839 -0.00007 0.00000 -0.00089 -0.00089 2.07750 R3 2.61355 -0.00010 0.00000 -0.00027 -0.00049 2.61306 R4 3.99875 -0.00020 0.00000 0.00104 0.00098 3.99973 R5 2.07916 -0.00003 0.00000 -0.00048 -0.00048 2.07868 R6 2.07792 -0.00007 0.00000 -0.00058 -0.00058 2.07733 R7 4.01257 -0.00013 0.00000 -0.00639 -0.00648 4.00608 R8 2.08231 -0.00005 0.00000 0.00003 0.00003 2.08234 R9 2.64075 -0.00012 0.00000 -0.00056 -0.00033 2.64042 R10 2.61310 -0.00117 0.00000 -0.00781 -0.00775 2.60535 R11 2.08209 0.00000 0.00000 0.00001 0.00001 2.08210 R12 2.61121 0.00025 0.00000 0.00172 0.00189 2.61310 R13 2.07667 -0.00001 0.00000 0.00012 0.00012 2.07679 R14 2.07996 -0.00004 0.00000 0.00019 0.00019 2.08015 R15 2.08025 -0.00001 0.00000 0.00018 0.00018 2.08043 R16 2.07652 0.00003 0.00000 -0.00004 -0.00004 2.07647 A1 2.01168 0.00000 0.00000 -0.00028 -0.00035 2.01133 A2 2.09709 0.00006 0.00000 -0.00273 -0.00266 2.09443 A3 1.56590 -0.00008 0.00000 0.00388 0.00460 1.57049 A4 2.09221 -0.00006 0.00000 0.00230 0.00246 2.09467 A5 1.60019 0.00017 0.00000 -0.01007 -0.00943 1.59076 A6 1.91232 -0.00009 0.00000 0.00734 0.00570 1.91801 A7 2.09031 0.00000 0.00000 0.00552 0.00565 2.09595 A8 2.09717 0.00006 0.00000 -0.00124 -0.00118 2.09600 A9 1.92283 0.00005 0.00000 -0.00108 -0.00275 1.92008 A10 2.01305 -0.00004 0.00000 -0.00190 -0.00194 2.01111 A11 1.58423 0.00004 0.00000 -0.01338 -0.01272 1.57151 A12 1.57201 -0.00014 0.00000 0.00834 0.00907 1.58109 A13 2.06639 -0.00005 0.00000 -0.00308 -0.00302 2.06337 A14 2.08716 -0.00002 0.00000 0.00226 0.00236 2.08952 A15 2.11683 0.00006 0.00000 -0.00098 -0.00125 2.11559 A16 2.06683 0.00000 0.00000 0.00039 0.00040 2.06723 A17 2.11323 0.00004 0.00000 0.00269 0.00255 2.11578 A18 2.08874 -0.00002 0.00000 -0.00139 -0.00134 2.08740 A19 1.74412 0.00003 0.00000 -0.01533 -0.01605 1.72807 A20 1.77247 -0.00001 0.00000 0.00339 0.00388 1.77635 A21 1.54351 0.00003 0.00000 0.00958 0.00960 1.55311 A22 2.09217 -0.00006 0.00000 0.00197 0.00212 2.09429 A23 2.11777 0.00000 0.00000 -0.00186 -0.00186 2.11590 A24 2.00251 0.00004 0.00000 0.00120 0.00113 2.00364 A25 1.72545 -0.00014 0.00000 0.00734 0.00665 1.73211 A26 1.55677 0.00009 0.00000 -0.00309 -0.00305 1.55372 A27 1.77554 0.00002 0.00000 0.00002 0.00049 1.77603 A28 2.11607 -0.00012 0.00000 -0.00511 -0.00509 2.11098 A29 2.09526 0.00013 0.00000 0.00118 0.00126 2.09652 A30 2.00246 0.00000 0.00000 0.00194 0.00190 2.00436 D1 -0.05755 0.00020 0.00000 0.07281 0.07281 0.01526 D2 2.63887 0.00024 0.00000 0.07842 0.07883 2.71769 D3 -1.85689 0.00012 0.00000 0.08758 0.08782 -1.76907 D4 -2.75476 0.00020 0.00000 0.07471 0.07431 -2.68046 D5 -0.05835 0.00023 0.00000 0.08031 0.08033 0.02198 D6 1.72908 0.00012 0.00000 0.08947 0.08932 1.81840 D7 1.71510 0.00007 0.00000 0.08124 0.08108 1.79617 D8 -1.87167 0.00011 0.00000 0.08685 0.08710 -1.78458 D9 -0.08424 -0.00001 0.00000 0.09601 0.09609 0.01185 D10 3.10717 -0.00019 0.00000 -0.08054 -0.08050 3.02667 D11 0.98626 -0.00008 0.00000 -0.07539 -0.07532 0.91094 D12 -1.02288 -0.00010 0.00000 -0.07669 -0.07663 -1.09950 D13 -1.16428 -0.00019 0.00000 -0.08079 -0.08082 -1.24510 D14 2.99799 -0.00008 0.00000 -0.07564 -0.07564 2.92236 D15 0.98885 -0.00010 0.00000 -0.07694 -0.07694 0.91191 D16 0.97614 -0.00020 0.00000 -0.08078 -0.08082 0.89532 D17 -1.14477 -0.00009 0.00000 -0.07563 -0.07564 -1.22041 D18 3.12928 -0.00011 0.00000 -0.07693 -0.07695 3.05233 D19 -0.83103 -0.00016 0.00000 -0.08596 -0.08582 -0.91686 D20 -2.98648 -0.00010 0.00000 -0.08372 -0.08367 -3.07014 D21 1.29064 -0.00015 0.00000 -0.08720 -0.08719 1.20345 D22 -2.96500 -0.00019 0.00000 -0.08580 -0.08577 -3.05077 D23 1.16274 -0.00013 0.00000 -0.08357 -0.08361 1.07913 D24 -0.84333 -0.00018 0.00000 -0.08705 -0.08714 -0.93047 D25 1.30507 -0.00014 0.00000 -0.08393 -0.08380 1.22127 D26 -0.85037 -0.00008 0.00000 -0.08170 -0.08164 -0.93202 D27 -2.85644 -0.00013 0.00000 -0.08518 -0.08517 -2.94161 D28 -0.00196 -0.00012 0.00000 -0.00760 -0.00760 -0.00956 D29 2.95760 -0.00003 0.00000 0.00286 0.00263 2.96024 D30 -2.97155 -0.00007 0.00000 0.00417 0.00437 -2.96717 D31 -0.01198 0.00002 0.00000 0.01463 0.01461 0.00262 D32 -1.93485 0.00008 0.00000 0.02452 0.02426 -1.91059 D33 -0.02236 0.00006 0.00000 0.01912 0.01903 -0.00333 D34 2.70328 0.00002 0.00000 0.02308 0.02322 2.72650 D35 1.03273 0.00003 0.00000 0.01210 0.01158 1.04431 D36 2.94521 0.00001 0.00000 0.00669 0.00636 2.95157 D37 -0.61233 -0.00004 0.00000 0.01066 0.01055 -0.60178 D38 -1.05011 -0.00007 0.00000 0.00315 0.00366 -1.04646 D39 0.59874 -0.00007 0.00000 0.00299 0.00309 0.60183 D40 -2.95500 -0.00004 0.00000 -0.00219 -0.00186 -2.95686 D41 1.90720 0.00003 0.00000 0.01393 0.01419 1.92139 D42 -2.72714 0.00002 0.00000 0.01377 0.01363 -2.71351 D43 0.00231 0.00005 0.00000 0.00859 0.00867 0.01098 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.175594 0.001800 NO RMS Displacement 0.045602 0.001200 NO Predicted change in Energy=-1.832216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785923 1.319296 -0.754996 2 1 0 -0.696190 1.655745 -1.798702 3 1 0 -1.200156 2.061073 -0.057297 4 6 0 0.025965 0.304093 -0.283559 5 1 0 0.771945 -0.158373 -0.946599 6 1 0 0.241543 0.224995 0.791468 7 6 0 -2.148058 -1.098720 0.501410 8 1 0 -2.284955 -1.449308 1.537067 9 6 0 -2.971199 -0.069107 0.038113 10 1 0 -3.729415 0.344665 0.722118 11 6 0 -1.053453 -1.519462 -0.223581 12 1 0 -0.320373 -2.199153 0.232921 13 1 0 -1.065950 -1.525636 -1.324262 14 6 0 -2.719666 0.563107 -1.165696 15 1 0 -2.300926 0.008746 -2.019721 16 1 0 -3.265996 1.478365 -1.432600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100259 0.000000 3 H 1.099366 1.857622 0.000000 4 C 1.382770 2.155024 2.154425 0.000000 5 H 2.155730 2.484457 3.099352 1.099992 0.000000 6 H 2.155164 3.104089 2.483965 1.099278 1.857195 7 C 3.046436 3.871113 3.345888 2.703782 3.392257 8 H 3.894332 4.826270 4.005192 3.424828 4.144846 9 C 2.707788 3.394800 2.771888 3.037392 3.871532 10 H 3.434519 4.156190 3.154472 3.887919 4.826998 11 C 2.900435 3.562384 3.587395 2.119928 2.389016 12 H 3.684047 4.373668 4.359790 2.579329 2.597924 13 H 2.914810 3.237746 3.806270 2.371339 2.321615 14 C 2.116567 2.385164 2.404446 2.895470 3.572098 15 H 2.369030 2.310115 3.045463 2.918203 3.259150 16 H 2.575891 2.601807 2.549255 3.679160 4.384071 6 7 8 9 10 6 H 0.000000 7 C 2.747098 0.000000 8 H 3.121282 1.101924 0.000000 9 C 3.312967 1.397251 2.150058 0.000000 10 H 3.973366 2.152385 2.443143 1.101799 0.000000 11 C 2.398013 1.378694 2.149744 2.418628 3.395598 12 H 2.550336 2.150226 2.474398 3.406160 4.281576 13 H 3.041473 2.164786 3.111110 2.758173 3.844444 14 C 3.565609 2.422323 3.397605 1.382794 2.152012 15 H 3.796537 2.757889 3.844075 2.165642 3.109840 16 H 4.338231 3.410505 4.283997 2.155126 2.478475 11 12 13 14 15 11 C 0.000000 12 H 1.098991 0.000000 13 H 1.100770 1.853195 0.000000 14 C 2.828593 3.916991 2.668851 0.000000 15 H 2.667906 3.724487 2.088817 1.100916 0.000000 16 H 3.917147 4.997479 3.725045 1.098823 1.853605 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 1.476350 -0.649304 -0.247640 2 1 0 2.031207 -1.176286 0.542925 3 1 0 1.350038 -1.209703 -1.184979 4 6 0 1.430273 0.732671 -0.256382 5 1 0 1.959750 1.307019 0.518061 6 1 0 1.246781 1.272088 -1.196474 7 6 0 -1.272465 0.663457 -0.285694 8 1 0 -1.869874 1.169048 -1.061399 9 6 0 -1.229806 -0.733135 -0.290188 10 1 0 -1.801397 -1.273135 -1.061969 11 6 0 -0.427395 1.401524 0.515499 12 1 0 -0.349432 2.488951 0.376919 13 1 0 -0.122488 1.039692 1.509382 14 6 0 -0.340661 -1.425735 0.510965 15 1 0 -0.064003 -1.048305 1.507470 16 1 0 -0.198358 -2.506239 0.370708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743378 3.8690252 2.4594557 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 142.2525740600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.000722 0.000740 -0.017774 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111689220442 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 0.000213793 -0.000081995 -0.000332057 2 1 0.000404218 0.000222222 0.000024168 3 1 -0.000377105 -0.000084490 0.000135700 4 6 0.000255206 -0.000068033 -0.000106953 5 1 -0.000041401 -0.000067243 -0.000214827 6 1 0.000313980 0.000442463 0.000254460 7 6 -0.002403886 0.001315161 0.002193602 8 1 -0.000117192 -0.000335184 0.000035885 9 6 -0.001104106 0.000916050 -0.001147982 10 1 0.000132834 0.000073743 0.000108366 11 6 0.002390729 -0.001469664 -0.001714957 12 1 0.000155781 0.000030677 -0.000146697 13 1 0.000242895 -0.000103139 -0.000087780 14 6 -0.000163211 -0.001052592 0.001079054 15 1 0.000000425 0.000315177 -0.000221051 16 1 0.000097040 -0.000053153 0.000141069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403886 RMS 0.000794708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003664358 RMS 0.000449351 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 6 7 15 16 17 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.14131 0.00168 0.01010 0.01097 0.01559 Eigenvalues --- 0.01691 0.01994 0.02142 0.02802 0.02960 Eigenvalues --- 0.03140 0.03266 0.03527 0.04517 0.04644 Eigenvalues --- 0.04773 0.05215 0.05550 0.05937 0.06718 Eigenvalues --- 0.07246 0.07908 0.08336 0.09108 0.09517 Eigenvalues --- 0.10307 0.15351 0.15885 0.31388 0.31763 Eigenvalues --- 0.33972 0.34472 0.36338 0.38893 0.38934 Eigenvalues --- 0.39574 0.40010 0.41800 0.43317 0.49621 Eigenvalues --- 0.61626 0.90980 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R12 R10 1 0.60945 0.58067 0.22014 -0.16442 -0.16057 D39 D2 D4 D42 R3 1 -0.14937 0.14488 -0.13555 -0.13245 -0.11626 RFO step: Lambda0=2.470982129D-08 Lambda=-7.43077769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00646442 RMS(Int)= 0.00002428 Iteration 2 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07919 0.00008 0.00000 0.00005 0.00005 2.07924 R2 2.07750 0.00017 0.00000 0.00063 0.00063 2.07813 R3 2.61306 0.00018 0.00000 0.00020 0.00020 2.61326 R4 3.99973 0.00046 0.00000 0.00349 0.00349 4.00322 R5 2.07868 0.00013 0.00000 0.00037 0.00037 2.07906 R6 2.07733 0.00028 0.00000 0.00077 0.00077 2.07810 R7 4.00608 0.00041 0.00000 0.00119 0.00119 4.00728 R8 2.08234 0.00015 0.00000 -0.00017 -0.00017 2.08217 R9 2.64042 0.00055 0.00000 0.00076 0.00076 2.64118 R10 2.60535 0.00366 0.00000 0.00683 0.00682 2.61218 R11 2.08210 0.00000 0.00000 0.00006 0.00006 2.08215 R12 2.61310 -0.00080 0.00000 -0.00203 -0.00203 2.61107 R13 2.07679 0.00002 0.00000 -0.00031 -0.00031 2.07648 R14 2.08015 0.00009 0.00000 -0.00011 -0.00011 2.08004 R15 2.08043 0.00001 0.00000 -0.00027 -0.00027 2.08016 R16 2.07647 -0.00013 0.00000 0.00016 0.00016 2.07664 A1 2.01133 0.00005 0.00000 0.00042 0.00043 2.01176 A2 2.09443 -0.00025 0.00000 -0.00031 -0.00032 2.09412 A3 1.57049 0.00024 0.00000 0.00464 0.00464 1.57513 A4 2.09467 0.00014 0.00000 -0.00037 -0.00037 2.09430 A5 1.59076 -0.00048 0.00000 -0.00531 -0.00531 1.58545 A6 1.91801 0.00036 0.00000 0.00132 0.00131 1.91932 A7 2.09595 0.00007 0.00000 -0.00123 -0.00123 2.09472 A8 2.09600 -0.00023 0.00000 -0.00180 -0.00180 2.09420 A9 1.92008 -0.00021 0.00000 -0.00199 -0.00200 1.91808 A10 2.01111 0.00009 0.00000 0.00124 0.00122 2.01233 A11 1.57151 -0.00006 0.00000 0.00204 0.00204 1.57355 A12 1.58109 0.00047 0.00000 0.00476 0.00477 1.58585 A13 2.06337 0.00025 0.00000 0.00345 0.00344 2.06681 A14 2.08952 0.00003 0.00000 -0.00134 -0.00135 2.08817 A15 2.11559 -0.00027 0.00000 -0.00090 -0.00091 2.11468 A16 2.06723 -0.00001 0.00000 -0.00116 -0.00117 2.06606 A17 2.11578 -0.00017 0.00000 -0.00099 -0.00099 2.11479 A18 2.08740 0.00015 0.00000 0.00132 0.00131 2.08871 A19 1.72807 -0.00008 0.00000 0.00517 0.00516 1.73323 A20 1.77635 0.00001 0.00000 -0.00305 -0.00304 1.77331 A21 1.55311 -0.00007 0.00000 -0.00260 -0.00260 1.55051 A22 2.09429 0.00019 0.00000 0.00057 0.00058 2.09487 A23 2.11590 0.00001 0.00000 0.00059 0.00060 2.11650 A24 2.00364 -0.00015 0.00000 -0.00115 -0.00115 2.00248 A25 1.73211 0.00057 0.00000 0.00290 0.00289 1.73500 A26 1.55372 -0.00038 0.00000 -0.00234 -0.00235 1.55137 A27 1.77603 -0.00013 0.00000 -0.00274 -0.00273 1.77330 A28 2.11098 0.00040 0.00000 0.00571 0.00572 2.11670 A29 2.09652 -0.00037 0.00000 -0.00249 -0.00249 2.09403 A30 2.00436 -0.00005 0.00000 -0.00227 -0.00228 2.00208 D1 0.01526 -0.00020 0.00000 -0.01527 -0.01527 -0.00001 D2 2.71769 -0.00035 0.00000 -0.01964 -0.01963 2.69806 D3 -1.76907 -0.00002 0.00000 -0.01589 -0.01589 -1.78496 D4 -2.68046 -0.00007 0.00000 -0.01472 -0.01473 -2.69518 D5 0.02198 -0.00022 0.00000 -0.01908 -0.01908 0.00289 D6 1.81840 0.00011 0.00000 -0.01534 -0.01534 1.80306 D7 1.79617 0.00021 0.00000 -0.00872 -0.00872 1.78745 D8 -1.78458 0.00006 0.00000 -0.01308 -0.01308 -1.79766 D9 0.01185 0.00040 0.00000 -0.00934 -0.00934 0.00251 D10 3.02667 0.00024 0.00000 0.00961 0.00962 3.03629 D11 0.91094 -0.00014 0.00000 0.00400 0.00401 0.91495 D12 -1.09950 0.00000 0.00000 0.00707 0.00707 -1.09243 D13 -1.24510 0.00029 0.00000 0.01009 0.01009 -1.23501 D14 2.92236 -0.00009 0.00000 0.00448 0.00448 2.92683 D15 0.91191 0.00005 0.00000 0.00754 0.00754 0.91945 D16 0.89532 0.00033 0.00000 0.00767 0.00767 0.90299 D17 -1.22041 -0.00006 0.00000 0.00206 0.00206 -1.21835 D18 3.05233 0.00009 0.00000 0.00512 0.00512 3.05745 D19 -0.91686 0.00017 0.00000 0.00982 0.00982 -0.90704 D20 -3.07014 0.00000 0.00000 0.00838 0.00838 -3.06177 D21 1.20345 0.00016 0.00000 0.01037 0.01036 1.21381 D22 -3.05077 0.00016 0.00000 0.01074 0.01074 -3.04003 D23 1.07913 -0.00001 0.00000 0.00929 0.00930 1.08843 D24 -0.93047 0.00016 0.00000 0.01128 0.01128 -0.91918 D25 1.22127 0.00007 0.00000 0.00945 0.00945 1.23072 D26 -0.93202 -0.00010 0.00000 0.00801 0.00801 -0.92401 D27 -2.94161 0.00007 0.00000 0.01000 0.00999 -2.93162 D28 -0.00956 0.00021 0.00000 0.00954 0.00954 -0.00002 D29 2.96024 0.00003 0.00000 0.00413 0.00413 2.96437 D30 -2.96717 0.00018 0.00000 0.00223 0.00222 -2.96495 D31 0.00262 0.00000 0.00000 -0.00318 -0.00319 -0.00056 D32 -1.91059 -0.00015 0.00000 -0.00865 -0.00865 -1.91924 D33 -0.00333 -0.00012 0.00000 -0.00868 -0.00868 -0.01201 D34 2.72650 -0.00001 0.00000 -0.00890 -0.00889 2.71761 D35 1.04431 -0.00009 0.00000 -0.00073 -0.00074 1.04356 D36 2.95157 -0.00006 0.00000 -0.00077 -0.00077 2.95079 D37 -0.60178 0.00004 0.00000 -0.00098 -0.00099 -0.60277 D38 -1.04646 0.00025 0.00000 0.00363 0.00364 -1.04282 D39 0.60183 0.00023 0.00000 0.00384 0.00385 0.60568 D40 -2.95686 0.00016 0.00000 0.00595 0.00595 -2.95091 D41 1.92139 0.00005 0.00000 -0.00209 -0.00209 1.91930 D42 -2.71351 0.00003 0.00000 -0.00188 -0.00188 -2.71539 D43 0.01098 -0.00003 0.00000 0.00023 0.00023 0.01121 Item Value Threshold Converged? Maximum Force 0.003664 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.006464 0.001200 NO Predicted change in Energy=-3.729058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785112 1.318367 -0.753866 2 1 0 -0.693569 1.664040 -1.794422 3 1 0 -1.204619 2.052400 -0.050624 4 6 0 0.030337 0.302998 -0.288660 5 1 0 0.770500 -0.159187 -0.958705 6 1 0 0.256915 0.228201 0.784827 7 6 0 -2.152785 -1.097198 0.504467 8 1 0 -2.293529 -1.452525 1.537898 9 6 0 -2.976571 -0.069740 0.036341 10 1 0 -3.735233 0.345388 0.719076 11 6 0 -1.053230 -1.518507 -0.219580 12 1 0 -0.319059 -2.195137 0.239310 13 1 0 -1.063479 -1.528160 -1.320199 14 6 0 -2.720060 0.560886 -1.166017 15 1 0 -2.299077 0.010774 -2.021501 16 1 0 -3.264234 1.477722 -1.432261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100285 0.000000 3 H 1.099701 1.858179 0.000000 4 C 1.382877 2.154947 2.154573 0.000000 5 H 2.155238 2.483158 3.101100 1.100189 0.000000 6 H 2.154497 3.101222 2.482289 1.099684 1.858424 7 C 3.047768 3.877969 3.335733 2.712126 3.400931 8 H 3.899403 4.834998 3.999203 3.437809 4.158608 9 C 2.711782 3.401439 2.766018 3.047303 3.877970 10 H 3.437944 4.160316 3.148068 3.898313 4.834374 11 C 2.899172 3.569046 3.578106 2.120559 2.391662 12 H 3.680804 4.378307 4.348546 2.577113 2.601436 13 H 2.915636 3.248363 3.801599 2.369314 2.316947 14 C 2.118412 2.391340 2.401099 2.898439 3.570083 15 H 2.368288 2.315709 3.041453 2.917929 3.252803 16 H 2.575202 2.602728 2.545819 3.679946 4.379818 6 7 8 9 10 6 H 0.000000 7 C 2.764405 0.000000 8 H 3.145905 1.101837 0.000000 9 C 3.332330 1.397653 2.152513 0.000000 10 H 3.994408 2.152035 2.445704 1.101829 0.000000 11 C 2.403393 1.382305 2.152074 2.421499 3.398281 12 H 2.549883 2.153679 2.477164 3.408941 4.284237 13 H 3.042922 2.168346 3.112469 2.761722 3.847999 14 C 3.574751 2.421066 3.398074 1.381720 2.151880 15 H 3.802084 2.762159 3.848454 2.167993 3.112117 16 H 4.344568 3.408292 4.283744 2.152715 2.476342 11 12 13 14 15 11 C 0.000000 12 H 1.098825 0.000000 13 H 1.100709 1.852320 0.000000 14 C 2.828063 3.916046 2.670608 0.000000 15 H 2.671658 3.727973 2.094480 1.100774 0.000000 16 H 3.916187 4.995809 3.727091 1.098909 1.852207 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 1.458408 -0.687036 -0.250970 2 1 0 2.005467 -1.233897 0.531525 3 1 0 1.305765 -1.238847 -1.189877 4 6 0 1.454088 0.695832 -0.253284 5 1 0 1.997462 1.249245 0.527033 6 1 0 1.295286 1.243417 -1.193623 7 6 0 -1.257832 0.694867 -0.286639 8 1 0 -1.847540 1.217292 -1.056938 9 6 0 -1.253092 -0.702778 -0.286697 10 1 0 -1.839494 -1.228399 -1.057335 11 6 0 -0.388540 1.413076 0.512907 12 1 0 -0.279728 2.497294 0.371313 13 1 0 -0.091990 1.046456 1.507497 14 6 0 -0.378927 -1.414970 0.511908 15 1 0 -0.086243 -1.048016 1.507591 16 1 0 -0.263616 -2.498489 0.369463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768687 3.8567957 2.4537523 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 142.1939014959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000011 -0.000497 0.013326 Ang= 1.53 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) = 0.111655539901 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104278 0.000101789 0.000020591 2 1 -0.000032739 -0.000033004 0.000023176 3 1 -0.000008283 -0.000018699 -0.000011602 4 6 -0.000090494 -0.000045176 0.000049878 5 1 -0.000032347 -0.000011021 0.000006759 6 1 0.000021124 -0.000032192 -0.000050439 7 6 0.000411284 -0.000124538 -0.000412605 8 1 -0.000004783 0.000020171 -0.000036912 9 6 0.000184688 -0.000261274 0.000240101 10 1 -0.000003160 0.000026405 -0.000022324 11 6 -0.000365781 0.000278300 0.000335754 12 1 -0.000041132 -0.000024569 0.000045891 13 1 -0.000042557 0.000006169 0.000002039 14 6 -0.000103479 0.000137341 -0.000215364 15 1 0.000026218 -0.000039014 0.000036428 16 1 -0.000022836 0.000019312 -0.000011372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412605 RMS 0.000142269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623702 RMS 0.000077123 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 6 7 14 15 16 17 18 19 20 21 23 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 --- -0.14159 0.00099 0.00895 0.01024 0.01330 Eigenvalues --- 0.01702 0.01822 0.02138 0.02813 0.03036 Eigenvalues --- 0.03132 0.03261 0.03551 0.04500 0.04681 Eigenvalues --- 0.04834 0.05201 0.05556 0.05997 0.06728 Eigenvalues --- 0.07327 0.07879 0.08400 0.09148 0.09613 Eigenvalues --- 0.10378 0.15391 0.15900 0.31389 0.31762 Eigenvalues --- 0.33994 0.34476 0.36343 0.38898 0.38935 Eigenvalues --- 0.39623 0.40126 0.41895 0.43330 0.50727 Eigenvalues --- 0.62639 0.91079 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R12 R10 1 0.60605 0.58198 0.21999 -0.16396 -0.15998 D39 D2 D4 D42 R3 1 -0.14858 0.14250 -0.14078 -0.13824 -0.11610 RFO step: Lambda0=7.996781959D-09 Lambda=-2.48818261D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328867 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07924 -0.00004 0.00000 -0.00013 -0.00013 2.07911 R2 2.07813 -0.00002 0.00000 -0.00014 -0.00014 2.07800 R3 2.61326 -0.00001 0.00000 0.00007 0.00007 2.61333 R4 4.00322 0.00002 0.00000 0.00044 0.00044 4.00366 R5 2.07906 -0.00002 0.00000 0.00005 0.00005 2.07910 R6 2.07810 -0.00004 0.00000 -0.00024 -0.00024 2.07786 R7 4.00728 -0.00007 0.00000 -0.00115 -0.00115 4.00612 R8 2.08217 -0.00004 0.00000 0.00001 0.00001 2.08218 R9 2.64118 -0.00014 0.00000 -0.00052 -0.00052 2.64066 R10 2.61218 -0.00062 0.00000 -0.00126 -0.00126 2.61092 R11 2.08215 0.00000 0.00000 0.00005 0.00005 2.08220 R12 2.61107 0.00015 0.00000 0.00052 0.00052 2.61159 R13 2.07648 0.00001 0.00000 0.00014 0.00014 2.07661 R14 2.08004 0.00000 0.00000 0.00013 0.00013 2.08017 R15 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R16 2.07664 0.00003 0.00000 0.00004 0.00004 2.07667 A1 2.01176 0.00000 0.00000 0.00012 0.00012 2.01187 A2 2.09412 0.00004 0.00000 0.00001 0.00001 2.09412 A3 1.57513 -0.00003 0.00000 -0.00157 -0.00157 1.57356 A4 2.09430 -0.00002 0.00000 0.00031 0.00031 2.09460 A5 1.58545 0.00006 0.00000 0.00136 0.00136 1.58681 A6 1.91932 -0.00007 0.00000 -0.00076 -0.00077 1.91856 A7 2.09472 -0.00001 0.00000 -0.00083 -0.00082 2.09390 A8 2.09420 0.00003 0.00000 0.00092 0.00092 2.09511 A9 1.91808 0.00003 0.00000 0.00121 0.00121 1.91928 A10 2.01233 -0.00001 0.00000 -0.00033 -0.00033 2.01201 A11 1.57355 0.00000 0.00000 -0.00014 -0.00013 1.57342 A12 1.58585 -0.00005 0.00000 -0.00067 -0.00067 1.58519 A13 2.06681 -0.00005 0.00000 -0.00079 -0.00079 2.06602 A14 2.08817 -0.00003 0.00000 0.00013 0.00013 2.08830 A15 2.11468 0.00008 0.00000 0.00062 0.00062 2.11530 A16 2.06606 0.00003 0.00000 0.00021 0.00021 2.06628 A17 2.11479 0.00002 0.00000 0.00046 0.00046 2.11525 A18 2.08871 -0.00005 0.00000 -0.00076 -0.00075 2.08796 A19 1.73323 0.00003 0.00000 0.00055 0.00055 1.73378 A20 1.77331 0.00001 0.00000 0.00103 0.00103 1.77434 A21 1.55051 0.00001 0.00000 0.00010 0.00010 1.55061 A22 2.09487 -0.00003 0.00000 -0.00059 -0.00059 2.09428 A23 2.11650 -0.00002 0.00000 -0.00054 -0.00054 2.11596 A24 2.00248 0.00003 0.00000 0.00047 0.00047 2.00296 A25 1.73500 -0.00009 0.00000 -0.00139 -0.00140 1.73360 A26 1.55137 0.00004 0.00000 0.00035 0.00035 1.55172 A27 1.77330 0.00003 0.00000 0.00080 0.00080 1.77410 A28 2.11670 -0.00007 0.00000 -0.00047 -0.00047 2.11623 A29 2.09403 0.00006 0.00000 0.00006 0.00007 2.09410 A30 2.00208 0.00001 0.00000 0.00054 0.00054 2.00262 D1 -0.00001 0.00002 0.00000 -0.00416 -0.00416 -0.00417 D2 2.69806 0.00002 0.00000 -0.00484 -0.00483 2.69323 D3 -1.78496 0.00000 0.00000 -0.00439 -0.00439 -1.78935 D4 -2.69518 -0.00003 0.00000 -0.00529 -0.00529 -2.70047 D5 0.00289 -0.00002 0.00000 -0.00596 -0.00596 -0.00307 D6 1.80306 -0.00005 0.00000 -0.00552 -0.00552 1.79753 D7 1.78745 -0.00004 0.00000 -0.00664 -0.00664 1.78081 D8 -1.79766 -0.00004 0.00000 -0.00732 -0.00732 -1.80498 D9 0.00251 -0.00006 0.00000 -0.00687 -0.00688 -0.00437 D10 3.03629 -0.00005 0.00000 0.00420 0.00420 3.04049 D11 0.91495 0.00001 0.00000 0.00473 0.00473 0.91968 D12 -1.09243 -0.00001 0.00000 0.00404 0.00404 -1.08839 D13 -1.23501 -0.00005 0.00000 0.00431 0.00430 -1.23071 D14 2.92683 0.00001 0.00000 0.00483 0.00483 2.93166 D15 0.91945 -0.00001 0.00000 0.00415 0.00414 0.92359 D16 0.90299 -0.00007 0.00000 0.00505 0.00505 0.90804 D17 -1.21835 0.00000 0.00000 0.00557 0.00557 -1.21278 D18 3.05745 -0.00003 0.00000 0.00489 0.00489 3.06234 D19 -0.90704 -0.00001 0.00000 0.00603 0.00603 -0.90101 D20 -3.06177 0.00001 0.00000 0.00612 0.00612 -3.05564 D21 1.21381 -0.00002 0.00000 0.00554 0.00554 1.21935 D22 -3.04003 -0.00001 0.00000 0.00670 0.00670 -3.03332 D23 1.08843 0.00002 0.00000 0.00680 0.00680 1.09523 D24 -0.91918 -0.00002 0.00000 0.00621 0.00621 -0.91297 D25 1.23072 0.00001 0.00000 0.00704 0.00704 1.23776 D26 -0.92401 0.00003 0.00000 0.00713 0.00713 -0.91688 D27 -2.93162 0.00000 0.00000 0.00655 0.00655 -2.92507 D28 -0.00002 0.00000 0.00000 -0.00112 -0.00112 -0.00114 D29 2.96437 0.00002 0.00000 -0.00172 -0.00172 2.96265 D30 -2.96495 -0.00001 0.00000 -0.00087 -0.00087 -2.96582 D31 -0.00056 0.00001 0.00000 -0.00147 -0.00147 -0.00203 D32 -1.91924 0.00001 0.00000 -0.00008 -0.00008 -1.91932 D33 -0.01201 0.00003 0.00000 0.00132 0.00132 -0.01069 D34 2.71761 -0.00002 0.00000 -0.00043 -0.00043 2.71719 D35 1.04356 0.00002 0.00000 -0.00042 -0.00043 1.04313 D36 2.95079 0.00004 0.00000 0.00098 0.00097 2.95177 D37 -0.60277 -0.00001 0.00000 -0.00077 -0.00077 -0.60354 D38 -1.04282 -0.00003 0.00000 0.00006 0.00006 -1.04276 D39 0.60568 -0.00005 0.00000 -0.00049 -0.00049 0.60518 D40 -2.95091 -0.00002 0.00000 0.00000 0.00000 -2.95091 D41 1.91930 0.00000 0.00000 -0.00045 -0.00045 1.91885 D42 -2.71539 -0.00002 0.00000 -0.00100 -0.00100 -2.71639 D43 0.01121 0.00001 0.00000 -0.00051 -0.00051 0.01071 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.012034 0.001800 NO RMS Displacement 0.003288 0.001200 NO Predicted change in Energy=-1.240114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785752 1.319333 -0.751111 2 1 0 -0.695586 1.668752 -1.790464 3 1 0 -1.205411 2.050265 -0.044847 4 6 0 0.030404 0.302339 -0.290605 5 1 0 0.766798 -0.159492 -0.965073 6 1 0 0.262591 0.225571 0.781412 7 6 0 -2.152573 -1.096227 0.504546 8 1 0 -2.293911 -1.449377 1.538646 9 6 0 -2.976571 -0.070055 0.034794 10 1 0 -3.736268 0.345280 0.716291 11 6 0 -1.052969 -1.518419 -0.217633 12 1 0 -0.319759 -2.194852 0.243253 13 1 0 -1.063271 -1.530534 -1.318297 14 6 0 -2.719510 0.560612 -1.167740 15 1 0 -2.296541 0.010397 -2.022170 16 1 0 -3.264478 1.476727 -1.434920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100217 0.000000 3 H 1.099629 1.858131 0.000000 4 C 1.382915 2.154930 2.154734 0.000000 5 H 2.154789 2.482401 3.101524 1.100215 0.000000 6 H 2.154986 3.100874 2.483393 1.099557 1.858147 7 C 3.046278 3.877498 3.331570 2.711760 3.399998 8 H 3.896573 4.833254 3.992465 3.437602 4.159369 9 C 2.710670 3.399692 2.763893 3.047369 3.875635 10 H 3.436218 4.157059 3.145082 3.899167 4.833155 11 C 2.899800 3.572055 3.576115 2.119949 2.391004 12 H 3.681767 4.382316 4.346079 2.577515 2.604486 13 H 2.918983 3.254776 3.803156 2.368902 2.313801 14 C 2.118645 2.389985 2.402592 2.897947 3.565665 15 H 2.368838 2.316654 3.043260 2.915171 3.245053 16 H 2.576132 2.600479 2.549707 3.680339 4.375976 6 7 8 9 10 6 H 0.000000 7 C 2.767097 0.000000 8 H 3.148739 1.101841 0.000000 9 C 3.337215 1.397379 2.151772 0.000000 10 H 4.001180 2.151945 2.444884 1.101854 0.000000 11 C 2.402143 1.381637 2.151562 2.421099 3.397894 12 H 2.546997 2.152780 2.476096 3.408352 4.283523 13 H 3.041479 2.167478 3.111781 2.761262 3.847484 14 C 3.578319 2.421378 3.397898 1.381994 2.151682 15 H 3.802043 2.762181 3.848423 2.167952 3.111933 16 H 4.349453 3.408512 4.283244 2.153018 2.475977 11 12 13 14 15 11 C 0.000000 12 H 1.098897 0.000000 13 H 1.100778 1.852720 0.000000 14 C 2.828857 3.916923 2.671831 0.000000 15 H 2.672098 3.728665 2.095438 1.100768 0.000000 16 H 3.917073 4.996812 3.728610 1.098928 1.852536 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 1.457381 -0.687564 -0.253573 2 1 0 2.004492 -1.238024 0.526261 3 1 0 1.302285 -1.235822 -1.194074 4 6 0 1.454571 0.695344 -0.250525 5 1 0 1.996254 1.244351 0.534104 6 1 0 1.300180 1.247564 -1.188737 7 6 0 -1.256940 0.694873 -0.287352 8 1 0 -1.845735 1.216025 -1.059216 9 6 0 -1.253057 -0.702500 -0.285834 10 1 0 -1.839747 -1.228849 -1.055789 11 6 0 -0.388628 1.413831 0.511431 12 1 0 -0.280634 2.498011 0.368376 13 1 0 -0.093861 1.048545 1.507118 14 6 0 -0.378894 -1.415009 0.512964 15 1 0 -0.085180 -1.046875 1.507901 16 1 0 -0.264652 -2.498775 0.371386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760118 3.8586331 2.4540786 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 142.1994040532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000092 0.000151 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655267396 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021450 -0.000017721 0.000010654 2 1 -0.000020529 -0.000012475 -0.000022646 3 1 0.000017900 0.000012621 0.000011465 4 6 0.000010300 -0.000012445 -0.000070433 5 1 0.000051338 0.000027766 0.000015232 6 1 -0.000045989 -0.000009252 0.000036654 7 6 -0.000126693 -0.000013314 0.000121056 8 1 -0.000006837 -0.000036833 0.000012322 9 6 -0.000022088 0.000204258 -0.000095491 10 1 -0.000004617 -0.000001065 -0.000002387 11 6 0.000125956 -0.000061549 -0.000102598 12 1 0.000023987 0.000026816 -0.000029342 13 1 0.000021534 -0.000013435 0.000007619 14 6 -0.000075046 -0.000077155 0.000093918 15 1 0.000014386 -0.000001001 0.000015157 16 1 0.000014949 -0.000015218 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204258 RMS 0.000056481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206575 RMS 0.000031893 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 6 7 14 15 16 17 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14156 0.00116 0.00998 0.01089 0.01467 Eigenvalues --- 0.01639 0.01803 0.02131 0.02818 0.03033 Eigenvalues --- 0.03132 0.03249 0.03563 0.04481 0.04679 Eigenvalues --- 0.04812 0.05170 0.05559 0.05963 0.06721 Eigenvalues --- 0.07376 0.07875 0.08327 0.09182 0.09618 Eigenvalues --- 0.10364 0.15364 0.15837 0.31389 0.31762 Eigenvalues --- 0.34006 0.34472 0.36344 0.38900 0.38935 Eigenvalues --- 0.39638 0.40163 0.41918 0.43337 0.51056 Eigenvalues --- 0.62908 0.91050 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 0.60551 0.58263 0.22015 -0.16354 -0.16143 D39 D4 D2 D42 R3 1 -0.14732 -0.14222 0.14015 -0.13772 -0.11712 RFO step: Lambda0=2.365637339D-09 Lambda=-1.22522856D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212996 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.00002 0.00000 0.00000 0.00000 2.07911 R2 2.07800 0.00001 0.00000 0.00003 0.00003 2.07803 R3 2.61333 -0.00001 0.00000 -0.00006 -0.00006 2.61327 R4 4.00366 0.00002 0.00000 0.00090 0.00090 4.00456 R5 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R6 2.07786 0.00003 0.00000 0.00017 0.00017 2.07803 R7 4.00612 -0.00001 0.00000 -0.00098 -0.00098 4.00514 R8 2.08218 0.00002 0.00000 0.00000 0.00000 2.08218 R9 2.64066 0.00010 0.00000 0.00021 0.00021 2.64088 R10 2.61092 0.00021 0.00000 0.00037 0.00037 2.61128 R11 2.08220 0.00000 0.00000 -0.00003 -0.00003 2.08217 R12 2.61159 -0.00011 0.00000 -0.00016 -0.00016 2.61143 R13 2.07661 -0.00001 0.00000 -0.00003 -0.00003 2.07659 R14 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08014 R15 2.08015 -0.00001 0.00000 0.00000 0.00000 2.08015 R16 2.07667 -0.00002 0.00000 -0.00009 -0.00009 2.07659 A1 2.01187 0.00000 0.00000 0.00008 0.00008 2.01196 A2 2.09412 -0.00002 0.00000 0.00011 0.00011 2.09423 A3 1.57356 0.00000 0.00000 0.00052 0.00052 1.57408 A4 2.09460 0.00001 0.00000 -0.00016 -0.00016 2.09444 A5 1.58681 -0.00003 0.00000 -0.00096 -0.00096 1.58585 A6 1.91856 0.00003 0.00000 0.00038 0.00038 1.91894 A7 2.09390 0.00001 0.00000 0.00042 0.00042 2.09432 A8 2.09511 -0.00001 0.00000 -0.00056 -0.00056 2.09455 A9 1.91928 -0.00001 0.00000 -0.00049 -0.00049 1.91879 A10 2.01201 0.00000 0.00000 0.00003 0.00003 2.01204 A11 1.57342 0.00001 0.00000 0.00038 0.00039 1.57381 A12 1.58519 0.00001 0.00000 0.00042 0.00042 1.58561 A13 2.06602 0.00003 0.00000 0.00031 0.00031 2.06633 A14 2.08830 0.00000 0.00000 -0.00010 -0.00010 2.08820 A15 2.11530 -0.00002 0.00000 -0.00019 -0.00019 2.11511 A16 2.06628 0.00001 0.00000 0.00018 0.00018 2.06645 A17 2.11525 -0.00001 0.00000 -0.00020 -0.00020 2.11505 A18 2.08796 0.00001 0.00000 0.00015 0.00015 2.08811 A19 1.73378 -0.00001 0.00000 -0.00002 -0.00002 1.73376 A20 1.77434 -0.00001 0.00000 -0.00041 -0.00041 1.77393 A21 1.55061 -0.00001 0.00000 0.00028 0.00028 1.55089 A22 2.09428 0.00001 0.00000 0.00013 0.00013 2.09441 A23 2.11596 0.00001 0.00000 0.00021 0.00021 2.11617 A24 2.00296 -0.00002 0.00000 -0.00028 -0.00028 2.00268 A25 1.73360 0.00003 0.00000 0.00026 0.00026 1.73386 A26 1.55172 -0.00002 0.00000 -0.00049 -0.00049 1.55123 A27 1.77410 -0.00001 0.00000 -0.00019 -0.00019 1.77390 A28 2.11623 0.00001 0.00000 -0.00021 -0.00021 2.11602 A29 2.09410 -0.00002 0.00000 0.00028 0.00029 2.09438 A30 2.00262 0.00000 0.00000 0.00007 0.00007 2.00269 D1 -0.00417 0.00002 0.00000 0.00376 0.00376 -0.00042 D2 2.69323 0.00002 0.00000 0.00348 0.00348 2.69671 D3 -1.78935 0.00002 0.00000 0.00339 0.00339 -1.78596 D4 -2.70047 0.00003 0.00000 0.00368 0.00368 -2.69680 D5 -0.00307 0.00002 0.00000 0.00340 0.00340 0.00033 D6 1.79753 0.00002 0.00000 0.00331 0.00331 1.80085 D7 1.78081 0.00004 0.00000 0.00472 0.00472 1.78553 D8 -1.80498 0.00004 0.00000 0.00444 0.00444 -1.80054 D9 -0.00437 0.00003 0.00000 0.00436 0.00435 -0.00001 D10 3.04049 0.00002 0.00000 -0.00290 -0.00290 3.03759 D11 0.91968 0.00001 0.00000 -0.00262 -0.00262 0.91706 D12 -1.08839 0.00001 0.00000 -0.00256 -0.00256 -1.09096 D13 -1.23071 0.00002 0.00000 -0.00282 -0.00282 -1.23352 D14 2.93166 0.00001 0.00000 -0.00253 -0.00253 2.92913 D15 0.92359 0.00001 0.00000 -0.00248 -0.00248 0.92111 D16 0.90804 0.00003 0.00000 -0.00332 -0.00332 0.90471 D17 -1.21278 0.00002 0.00000 -0.00304 -0.00304 -1.21582 D18 3.06234 0.00002 0.00000 -0.00299 -0.00299 3.05935 D19 -0.90101 0.00000 0.00000 -0.00370 -0.00370 -0.90471 D20 -3.05564 -0.00001 0.00000 -0.00370 -0.00370 -3.05934 D21 1.21935 0.00001 0.00000 -0.00344 -0.00344 1.21590 D22 -3.03332 -0.00001 0.00000 -0.00421 -0.00421 -3.03753 D23 1.09523 -0.00002 0.00000 -0.00421 -0.00421 1.09102 D24 -0.91297 0.00000 0.00000 -0.00395 -0.00395 -0.91692 D25 1.23776 -0.00001 0.00000 -0.00425 -0.00425 1.23351 D26 -0.91688 -0.00002 0.00000 -0.00425 -0.00425 -0.92112 D27 -2.92507 0.00000 0.00000 -0.00399 -0.00399 -2.92906 D28 -0.00114 0.00000 0.00000 0.00123 0.00123 0.00009 D29 2.96265 0.00002 0.00000 0.00208 0.00208 2.96473 D30 -2.96582 0.00002 0.00000 0.00108 0.00108 -2.96474 D31 -0.00203 0.00003 0.00000 0.00194 0.00194 -0.00010 D32 -1.91932 -0.00001 0.00000 -0.00028 -0.00028 -1.91960 D33 -0.01069 -0.00002 0.00000 -0.00074 -0.00074 -0.01143 D34 2.71719 0.00000 0.00000 -0.00064 -0.00064 2.71654 D35 1.04313 -0.00002 0.00000 -0.00009 -0.00009 1.04305 D36 2.95177 -0.00003 0.00000 -0.00055 -0.00056 2.95121 D37 -0.60354 -0.00001 0.00000 -0.00045 -0.00045 -0.60400 D38 -1.04276 0.00000 0.00000 -0.00027 -0.00027 -1.04303 D39 0.60518 -0.00001 0.00000 -0.00074 -0.00074 0.60445 D40 -2.95091 0.00000 0.00000 -0.00032 -0.00032 -2.95123 D41 1.91885 0.00001 0.00000 0.00059 0.00059 1.91945 D42 -2.71639 0.00000 0.00000 0.00013 0.00013 -2.71626 D43 0.01071 0.00001 0.00000 0.00054 0.00054 0.01125 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007871 0.001800 NO RMS Displacement 0.002130 0.001200 NO Predicted change in Energy=-6.114404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785146 1.318688 -0.752759 2 1 0 -0.694424 1.665464 -1.792949 3 1 0 -1.204699 2.051544 -0.048400 4 6 0 0.030236 0.302462 -0.289299 5 1 0 0.769249 -0.159364 -0.960908 6 1 0 0.258936 0.226884 0.783645 7 6 0 -2.152497 -1.096739 0.504220 8 1 0 -2.293728 -1.451654 1.537732 9 6 0 -2.976406 -0.069695 0.035885 10 1 0 -3.735392 0.345620 0.718161 11 6 0 -1.052857 -1.517958 -0.218844 12 1 0 -0.319288 -2.194713 0.240964 13 1 0 -1.063238 -1.528875 -1.319504 14 6 0 -2.720347 0.560898 -1.166806 15 1 0 -2.298329 0.010405 -2.021526 16 1 0 -3.264876 1.477354 -1.433529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100217 0.000000 3 H 1.099647 1.858195 0.000000 4 C 1.382881 2.154964 2.154619 0.000000 5 H 2.155019 2.482866 3.101170 1.100219 0.000000 6 H 2.154689 3.101169 2.482723 1.099648 1.858245 7 C 3.046955 3.877206 3.333975 2.711413 3.400275 8 H 3.898329 4.834008 3.996773 3.437408 4.158731 9 C 2.711307 3.400419 2.765086 3.046989 3.877056 10 H 3.437210 4.158743 3.146775 3.898306 4.833846 11 C 2.898845 3.569378 3.576794 2.119431 2.390922 12 H 3.680829 4.379326 4.347227 2.576671 2.602318 13 H 2.916702 3.250227 3.801988 2.368714 2.315634 14 C 2.119123 2.390917 2.402091 2.898709 3.569096 15 H 2.368775 2.316026 3.042285 2.916869 3.250194 16 H 2.576370 2.602266 2.548059 3.680679 4.379084 6 7 8 9 10 6 H 0.000000 7 C 2.764971 0.000000 8 H 3.146781 1.101843 0.000000 9 C 3.333848 1.397492 2.152070 0.000000 10 H 3.996629 2.152145 2.445463 1.101838 0.000000 11 C 2.402137 1.381830 2.151677 2.421238 3.398072 12 H 2.548132 2.153023 2.476319 3.408524 4.283781 13 H 3.042051 2.167763 3.111891 2.761611 3.847884 14 C 3.576584 2.421269 3.398073 1.381911 2.151687 15 H 3.802033 2.761599 3.847851 2.167751 3.111816 16 H 4.347044 3.408551 4.283762 2.153080 2.476283 11 12 13 14 15 11 C 0.000000 12 H 1.098883 0.000000 13 H 1.100763 1.852529 0.000000 14 C 2.828569 3.916669 2.671419 0.000000 15 H 2.671471 3.728004 2.094676 1.100767 0.000000 16 H 3.916681 4.996448 3.727952 1.098883 1.852537 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 1.456357 -0.690673 -0.252032 2 1 0 2.001662 -1.240322 0.529637 3 1 0 1.301426 -1.240660 -1.191571 4 6 0 1.455689 0.692208 -0.252098 5 1 0 2.000110 1.242544 0.529706 6 1 0 1.299930 1.242062 -1.191579 7 6 0 -1.255498 0.698059 -0.286641 8 1 0 -1.843912 1.221650 -1.057147 9 6 0 -1.254715 -0.699433 -0.286632 10 1 0 -1.842430 -1.223812 -1.057127 11 6 0 -0.384585 1.414105 0.512261 12 1 0 -0.273691 2.498105 0.370168 13 1 0 -0.089902 1.047319 1.507405 14 6 0 -0.382841 -1.414464 0.512271 15 1 0 -0.088908 -1.047356 1.507522 16 1 0 -0.270728 -2.498343 0.370213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763933 3.8582618 2.4540653 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 142.1990442785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000031 -0.000050 0.001169 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654660268 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 -0.000001068 0.000041302 0.000000924 2 1 -0.000010383 -0.000006275 -0.000005546 3 1 -0.000006951 0.000000474 -0.000004320 4 6 0.000011471 -0.000039843 0.000019525 5 1 -0.000001365 0.000004547 0.000003641 6 1 0.000004651 0.000001622 -0.000009354 7 6 -0.000039363 0.000013311 0.000004146 8 1 0.000001945 0.000003565 0.000002672 9 6 0.000019813 0.000021811 -0.000039216 10 1 0.000004437 -0.000006186 0.000008217 11 6 0.000017423 0.000002378 -0.000014574 12 1 -0.000000832 -0.000001558 -0.000001006 13 1 -0.000000670 -0.000004407 -0.000000628 14 6 -0.000006036 -0.000038645 0.000037984 15 1 0.000006976 0.000008141 -0.000003114 16 1 -0.000000048 -0.000000238 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041302 RMS 0.000015906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040742 RMS 0.000007486 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 6 7 14 15 16 17 18 19 20 21 23 24 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 --- -0.14173 0.00144 0.01026 0.01069 0.01391 Eigenvalues --- 0.01647 0.01937 0.02128 0.02823 0.03058 Eigenvalues --- 0.03155 0.03255 0.03569 0.04481 0.04685 Eigenvalues --- 0.04796 0.05294 0.05554 0.05991 0.06725 Eigenvalues --- 0.07405 0.07908 0.08337 0.09242 0.09666 Eigenvalues --- 0.10405 0.15402 0.15840 0.31389 0.31761 Eigenvalues --- 0.34016 0.34475 0.36368 0.38902 0.38936 Eigenvalues --- 0.39651 0.40204 0.41941 0.43348 0.51737 Eigenvalues --- 0.63242 0.91016 Eigenvectors required to have negative eigenvalues: R4 R7 R9 R10 R12 1 0.60519 0.58288 0.22020 -0.16260 -0.16139 D39 D4 D2 D42 R3 1 -0.14771 -0.14277 0.14027 -0.13795 -0.11755 RFO step: Lambda0=4.286350441D-11 Lambda=-2.76140794D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008645 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R2 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R3 2.61327 0.00003 0.00000 0.00005 0.00005 2.61331 R4 4.00456 0.00000 0.00000 0.00011 0.00011 4.00467 R5 2.07911 -0.00001 0.00000 0.00000 0.00000 2.07911 R6 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07802 R7 4.00514 0.00000 0.00000 -0.00025 -0.00025 4.00489 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.64088 -0.00002 0.00000 -0.00003 -0.00003 2.64085 R10 2.61128 0.00002 0.00000 0.00006 0.00006 2.61134 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.61143 -0.00004 0.00000 -0.00012 -0.00012 2.61132 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R14 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R15 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R16 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 A1 2.01196 0.00000 0.00000 0.00005 0.00005 2.01201 A2 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A3 1.57408 0.00000 0.00000 -0.00016 -0.00016 1.57392 A4 2.09444 0.00001 0.00000 0.00006 0.00006 2.09450 A5 1.58585 0.00000 0.00000 0.00000 0.00000 1.58585 A6 1.91894 -0.00001 0.00000 -0.00008 -0.00008 1.91886 A7 2.09432 0.00000 0.00000 -0.00004 -0.00004 2.09428 A8 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09455 A9 1.91879 -0.00001 0.00000 0.00003 0.00003 1.91882 A10 2.01204 0.00000 0.00000 -0.00004 -0.00004 2.01200 A11 1.57381 0.00000 0.00000 0.00003 0.00003 1.57384 A12 1.58561 0.00001 0.00000 0.00013 0.00013 1.58574 A13 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A14 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A15 2.11511 0.00000 0.00000 -0.00005 -0.00005 2.11506 A16 2.06645 -0.00001 0.00000 -0.00011 -0.00011 2.06634 A17 2.11505 0.00001 0.00000 -0.00001 -0.00001 2.11504 A18 2.08811 0.00001 0.00000 0.00012 0.00012 2.08823 A19 1.73376 0.00000 0.00000 -0.00001 -0.00001 1.73375 A20 1.77393 0.00000 0.00000 -0.00002 -0.00002 1.77391 A21 1.55089 0.00001 0.00000 0.00019 0.00019 1.55108 A22 2.09441 0.00000 0.00000 0.00000 0.00000 2.09440 A23 2.11617 0.00000 0.00000 -0.00004 -0.00004 2.11613 A24 2.00268 0.00000 0.00000 -0.00002 -0.00002 2.00266 A25 1.73386 0.00001 0.00000 -0.00006 -0.00006 1.73380 A26 1.55123 0.00000 0.00000 -0.00008 -0.00008 1.55115 A27 1.77390 -0.00001 0.00000 -0.00001 -0.00001 1.77390 A28 2.11602 0.00001 0.00000 0.00010 0.00010 2.11612 A29 2.09438 0.00000 0.00000 0.00000 0.00000 2.09439 A30 2.00269 0.00000 0.00000 -0.00004 -0.00004 2.00264 D1 -0.00042 0.00001 0.00000 0.00027 0.00027 -0.00014 D2 2.69671 0.00001 0.00000 0.00005 0.00005 2.69676 D3 -1.78596 0.00001 0.00000 0.00023 0.00023 -1.78572 D4 -2.69680 0.00000 0.00000 -0.00001 -0.00001 -2.69680 D5 0.00033 -0.00001 0.00000 -0.00023 -0.00023 0.00010 D6 1.80085 0.00000 0.00000 -0.00005 -0.00005 1.80080 D7 1.78553 0.00000 0.00000 0.00002 0.00002 1.78554 D8 -1.80054 0.00000 0.00000 -0.00020 -0.00020 -1.80074 D9 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D10 3.03759 0.00000 0.00000 0.00001 0.00001 3.03761 D11 0.91706 0.00000 0.00000 -0.00007 -0.00007 0.91699 D12 -1.09096 0.00000 0.00000 -0.00001 -0.00001 -1.09096 D13 -1.23352 0.00000 0.00000 0.00006 0.00006 -1.23346 D14 2.92913 -0.00001 0.00000 -0.00002 -0.00002 2.92911 D15 0.92111 0.00000 0.00000 0.00004 0.00004 0.92115 D16 0.90471 0.00000 0.00000 0.00010 0.00010 0.90482 D17 -1.21582 0.00000 0.00000 0.00002 0.00002 -1.21580 D18 3.05935 0.00000 0.00000 0.00008 0.00008 3.05943 D19 -0.90471 0.00000 0.00000 -0.00003 -0.00003 -0.90474 D20 -3.05934 0.00000 0.00000 -0.00001 -0.00001 -3.05936 D21 1.21590 0.00000 0.00000 -0.00004 -0.00004 1.21587 D22 -3.03753 0.00000 0.00000 -0.00001 -0.00001 -3.03754 D23 1.09102 0.00000 0.00000 0.00001 0.00001 1.09103 D24 -0.91692 0.00000 0.00000 -0.00001 -0.00001 -0.91693 D25 1.23351 0.00000 0.00000 0.00003 0.00003 1.23354 D26 -0.92112 0.00000 0.00000 0.00004 0.00004 -0.92108 D27 -2.92906 0.00000 0.00000 0.00002 0.00002 -2.92904 D28 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D29 2.96473 0.00000 0.00000 -0.00013 -0.00013 2.96460 D30 -2.96474 0.00000 0.00000 0.00008 0.00008 -2.96466 D31 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D32 -1.91960 0.00000 0.00000 0.00025 0.00025 -1.91935 D33 -0.01143 0.00000 0.00000 0.00021 0.00021 -0.01122 D34 2.71654 0.00000 0.00000 0.00004 0.00004 2.71658 D35 1.04305 0.00000 0.00000 0.00007 0.00007 1.04311 D36 2.95121 0.00000 0.00000 0.00003 0.00003 2.95125 D37 -0.60400 0.00000 0.00000 -0.00014 -0.00014 -0.60414 D38 -1.04303 -0.00001 0.00000 -0.00008 -0.00008 -1.04311 D39 0.60445 -0.00001 0.00000 -0.00020 -0.00020 0.60425 D40 -2.95123 0.00000 0.00000 -0.00003 -0.00003 -2.95126 D41 1.91945 -0.00001 0.00000 -0.00013 -0.00013 1.91931 D42 -2.71626 0.00000 0.00000 -0.00025 -0.00025 -2.71651 D43 0.01125 0.00000 0.00000 -0.00009 -0.00009 0.01116 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.378575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1191 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R7 R(4,11) 2.1194 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3818 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3819 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2767 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9905 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.1883 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0026 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.8623 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.9469 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9955 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.0091 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.9385 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2813 -DE/DX = 0.0 ! ! A11 A(5,4,11) 90.1725 -DE/DX = 0.0 ! ! A12 A(6,4,11) 90.8488 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3919 -DE/DX = 0.0 ! ! A14 A(8,7,11) 119.6452 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.1867 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.399 -DE/DX = 0.0 ! ! A17 A(7,9,14) 121.1834 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6399 -DE/DX = 0.0 ! ! A19 A(4,11,7) 99.3371 -DE/DX = 0.0 ! ! A20 A(4,11,12) 101.6386 -DE/DX = 0.0 ! ! A21 A(4,11,13) 88.8596 -DE/DX = 0.0 ! ! A22 A(7,11,12) 120.0008 -DE/DX = 0.0 ! ! A23 A(7,11,13) 121.2474 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.745 -DE/DX = 0.0 ! ! A25 A(1,14,9) 99.3429 -DE/DX = 0.0 ! ! A26 A(1,14,15) 88.879 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.6373 -DE/DX = 0.0 ! ! A28 A(9,14,15) 121.239 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.9994 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7455 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0238 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.51 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.3277 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -154.5151 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0186 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 103.181 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.3031 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -103.1631 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -0.0008 -DE/DX = 0.0 ! ! D10 D(2,1,14,9) 174.0413 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 52.5438 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -62.5072 -DE/DX = 0.0 ! ! D13 D(3,1,14,9) -70.6757 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 167.8268 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 52.7758 -DE/DX = 0.0 ! ! D16 D(4,1,14,9) 51.8361 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -69.6614 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 175.2876 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -51.836 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -175.2874 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 69.6662 -DE/DX = 0.0 ! ! D22 D(5,4,11,7) -174.0379 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 62.5107 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -52.5357 -DE/DX = 0.0 ! ! D25 D(6,4,11,7) 70.6749 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) -52.7765 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -167.8229 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0051 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) 169.8665 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) -169.8669 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) -0.0055 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -109.9849 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) -0.6549 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 155.6465 -DE/DX = 0.0 ! ! D35 D(9,7,11,4) 59.7621 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) 169.0921 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -34.6065 -DE/DX = 0.0 ! ! D38 D(7,9,14,1) -59.7612 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 34.6322 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -169.0929 -DE/DX = 0.0 ! ! D41 D(10,9,14,1) 109.9763 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -155.6303 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) 0.6446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785146 1.318688 -0.752759 2 1 0 -0.694424 1.665464 -1.792949 3 1 0 -1.204699 2.051544 -0.048400 4 6 0 0.030236 0.302462 -0.289299 5 1 0 0.769249 -0.159364 -0.960908 6 1 0 0.258936 0.226884 0.783645 7 6 0 -2.152497 -1.096739 0.504220 8 1 0 -2.293728 -1.451654 1.537732 9 6 0 -2.976406 -0.069695 0.035885 10 1 0 -3.735392 0.345620 0.718161 11 6 0 -1.052857 -1.517958 -0.218844 12 1 0 -0.319288 -2.194713 0.240964 13 1 0 -1.063238 -1.528875 -1.319504 14 6 0 -2.720347 0.560898 -1.166806 15 1 0 -2.298329 0.010405 -2.021526 16 1 0 -3.264876 1.477354 -1.433529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100217 0.000000 3 H 1.099647 1.858195 0.000000 4 C 1.382881 2.154964 2.154619 0.000000 5 H 2.155019 2.482866 3.101170 1.100219 0.000000 6 H 2.154689 3.101169 2.482723 1.099648 1.858245 7 C 3.046955 3.877206 3.333975 2.711413 3.400275 8 H 3.898329 4.834008 3.996773 3.437408 4.158731 9 C 2.711307 3.400419 2.765086 3.046989 3.877056 10 H 3.437210 4.158743 3.146775 3.898306 4.833846 11 C 2.898845 3.569378 3.576794 2.119431 2.390922 12 H 3.680829 4.379326 4.347227 2.576671 2.602318 13 H 2.916702 3.250227 3.801988 2.368714 2.315634 14 C 2.119123 2.390917 2.402091 2.898709 3.569096 15 H 2.368775 2.316026 3.042285 2.916869 3.250194 16 H 2.576370 2.602266 2.548059 3.680679 4.379084 6 7 8 9 10 6 H 0.000000 7 C 2.764971 0.000000 8 H 3.146781 1.101843 0.000000 9 C 3.333848 1.397492 2.152070 0.000000 10 H 3.996629 2.152145 2.445463 1.101838 0.000000 11 C 2.402137 1.381830 2.151677 2.421238 3.398072 12 H 2.548132 2.153023 2.476319 3.408524 4.283781 13 H 3.042051 2.167763 3.111891 2.761611 3.847884 14 C 3.576584 2.421269 3.398073 1.381911 2.151687 15 H 3.802033 2.761599 3.847851 2.167751 3.111816 16 H 4.347044 3.408551 4.283762 2.153080 2.476283 11 12 13 14 15 11 C 0.000000 12 H 1.098883 0.000000 13 H 1.100763 1.852529 0.000000 14 C 2.828569 3.916669 2.671419 0.000000 15 H 2.671471 3.728004 2.094676 1.100767 0.000000 16 H 3.916681 4.996448 3.727952 1.098883 1.852537 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 1.456357 -0.690673 -0.252032 2 1 0 2.001662 -1.240322 0.529637 3 1 0 1.301426 -1.240660 -1.191571 4 6 0 1.455689 0.692208 -0.252098 5 1 0 2.000110 1.242544 0.529706 6 1 0 1.299930 1.242062 -1.191579 7 6 0 -1.255498 0.698059 -0.286641 8 1 0 -1.843912 1.221650 -1.057147 9 6 0 -1.254715 -0.699433 -0.286632 10 1 0 -1.842430 -1.223812 -1.057127 11 6 0 -0.384585 1.414105 0.512261 12 1 0 -0.273691 2.498105 0.370168 13 1 0 -0.089902 1.047319 1.507405 14 6 0 -0.382841 -1.414464 0.512271 15 1 0 -0.088908 -1.047356 1.507522 16 1 0 -0.270728 -2.498343 0.370213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763933 3.8582618 2.4540653 ********************************************************************** 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 -- -1.36474 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 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 4.212120 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895379 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895371 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891990 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.165089 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878542 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165155 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169176 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897608 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890065 0.000000 0.000000 0.000000 14 C 0.000000 4.169110 0.000000 0.000000 15 H 0.000000 0.000000 0.890079 0.000000 16 H 0.000000 0.000000 0.000000 0.897613 Mulliken charges: 1 1 C -0.212120 2 H 0.104621 3 H 0.107991 4 C -0.212156 5 H 0.104629 6 H 0.108010 7 C -0.165089 8 H 0.121458 9 C -0.165155 10 H 0.121461 11 C -0.169176 12 H 0.102392 13 H 0.109935 14 C -0.169110 15 H 0.109921 16 H 0.102387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000491 4 C 0.000483 7 C -0.043631 9 C -0.043693 11 C 0.043152 14 C 0.043198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0002 Z= 0.1266 Tot= 0.5604 N-N= 1.421990442785D+02 E-N=-2.403658199961D+02 KE=-2.140085090591D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C6H10|JO1213|16-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,-0.7851462542,1.3186883652,-0.7527594346|H,-0.6944240144, 1.6654639713,-1.7929489044|H,-1.204699262,2.0515436239,-0.0484000201|C ,0.0302361495,0.3024623054,-0.2892988056|H,0.769248643,-0.1593637905,- 0.960908312|H,0.2589363541,0.226883875,0.783645475|C,-2.1524969218,-1. 0967388831,0.5042203611|H,-2.293728028,-1.4516543896,1.5377319882|C,-2 .9764059008,-0.0696945052,0.0358847743|H,-3.735391742,0.3456201653,0.7 181605121|C,-1.0528571151,-1.5179584939,-0.2188436501|H,-0.3192878231, -2.1947132318,0.2409641848|H,-1.0632382357,-1.5288750289,-1.3195040601 |C,-2.7203468772,0.5608984681,-1.1668058621|H,-2.2983290618,0.01040517 24,-2.0215257627|H,-3.2648756504,1.4773543663,-1.433529414||Version=EM 64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=2.847e-009|RMSF=1.591e-005| Dipole=0.1717585,0.0899344,-0.105013|PG=C01 [X(C6H10)]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 20:41:16 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7851462542,1.3186883652,-0.7527594346 H,0,-0.6944240144,1.6654639713,-1.7929489044 H,0,-1.204699262,2.0515436239,-0.0484000201 C,0,0.0302361495,0.3024623054,-0.2892988056 H,0,0.769248643,-0.1593637905,-0.960908312 H,0,0.2589363541,0.226883875,0.783645475 C,0,-2.1524969218,-1.0967388831,0.5042203611 H,0,-2.293728028,-1.4516543896,1.5377319882 C,0,-2.9764059008,-0.0696945052,0.0358847743 H,0,-3.735391742,0.3456201653,0.7181605121 C,0,-1.0528571151,-1.5179584939,-0.2188436501 H,0,-0.3192878231,-2.1947132318,0.2409641848 H,0,-1.0632382357,-1.5288750289,-1.3195040601 C,0,-2.7203468772,0.5608984681,-1.1668058621 H,0,-2.2983290618,0.0104051724,-2.0215257627 H,0,-3.2648756504,1.4773543663,-1.433529414 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1191 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.1194 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3975 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3818 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3819 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1008 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2767 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9905 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.1883 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0026 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.8623 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.9469 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9955 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.0091 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.9385 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.2813 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 90.1725 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 90.8488 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.3919 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 119.6452 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 121.1867 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 118.399 calculate D2E/DX2 analytically ! ! A17 A(7,9,14) 121.1834 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 119.6399 calculate D2E/DX2 analytically ! ! A19 A(4,11,7) 99.3371 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 101.6386 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 88.8596 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 120.0008 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 121.2474 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.745 calculate D2E/DX2 analytically ! ! A25 A(1,14,9) 99.3429 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 88.879 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.6373 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 121.239 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.9994 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7455 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0238 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.51 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.3277 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -154.5151 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 0.0186 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 103.181 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 102.3031 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -103.1631 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -0.0008 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,9) 174.0413 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 52.5438 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -62.5072 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,9) -70.6757 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 167.8268 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 52.7758 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,9) 51.8361 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -69.6614 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 175.2876 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -51.836 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) -175.2874 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) 69.6662 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,7) -174.0379 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 62.5107 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -52.5357 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,7) 70.6749 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) -52.7765 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) -167.8229 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0051 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) 169.8665 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) -169.8669 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) -0.0055 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -109.9849 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) -0.6549 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,13) 155.6465 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,4) 59.7621 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) 169.0921 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -34.6065 calculate D2E/DX2 analytically ! ! D38 D(7,9,14,1) -59.7612 calculate D2E/DX2 analytically ! ! D39 D(7,9,14,15) 34.6322 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,16) -169.0929 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,1) 109.9763 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -155.6303 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) 0.6446 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785146 1.318688 -0.752759 2 1 0 -0.694424 1.665464 -1.792949 3 1 0 -1.204699 2.051544 -0.048400 4 6 0 0.030236 0.302462 -0.289299 5 1 0 0.769249 -0.159364 -0.960908 6 1 0 0.258936 0.226884 0.783645 7 6 0 -2.152497 -1.096739 0.504220 8 1 0 -2.293728 -1.451654 1.537732 9 6 0 -2.976406 -0.069695 0.035885 10 1 0 -3.735392 0.345620 0.718161 11 6 0 -1.052857 -1.517958 -0.218844 12 1 0 -0.319288 -2.194713 0.240964 13 1 0 -1.063238 -1.528875 -1.319504 14 6 0 -2.720347 0.560898 -1.166806 15 1 0 -2.298329 0.010405 -2.021526 16 1 0 -3.264876 1.477354 -1.433529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100217 0.000000 3 H 1.099647 1.858195 0.000000 4 C 1.382881 2.154964 2.154619 0.000000 5 H 2.155019 2.482866 3.101170 1.100219 0.000000 6 H 2.154689 3.101169 2.482723 1.099648 1.858245 7 C 3.046955 3.877206 3.333975 2.711413 3.400275 8 H 3.898329 4.834008 3.996773 3.437408 4.158731 9 C 2.711307 3.400419 2.765086 3.046989 3.877056 10 H 3.437210 4.158743 3.146775 3.898306 4.833846 11 C 2.898845 3.569378 3.576794 2.119431 2.390922 12 H 3.680829 4.379326 4.347227 2.576671 2.602318 13 H 2.916702 3.250227 3.801988 2.368714 2.315634 14 C 2.119123 2.390917 2.402091 2.898709 3.569096 15 H 2.368775 2.316026 3.042285 2.916869 3.250194 16 H 2.576370 2.602266 2.548059 3.680679 4.379084 6 7 8 9 10 6 H 0.000000 7 C 2.764971 0.000000 8 H 3.146781 1.101843 0.000000 9 C 3.333848 1.397492 2.152070 0.000000 10 H 3.996629 2.152145 2.445463 1.101838 0.000000 11 C 2.402137 1.381830 2.151677 2.421238 3.398072 12 H 2.548132 2.153023 2.476319 3.408524 4.283781 13 H 3.042051 2.167763 3.111891 2.761611 3.847884 14 C 3.576584 2.421269 3.398073 1.381911 2.151687 15 H 3.802033 2.761599 3.847851 2.167751 3.111816 16 H 4.347044 3.408551 4.283762 2.153080 2.476283 11 12 13 14 15 11 C 0.000000 12 H 1.098883 0.000000 13 H 1.100763 1.852529 0.000000 14 C 2.828569 3.916669 2.671419 0.000000 15 H 2.671471 3.728004 2.094676 1.100767 0.000000 16 H 3.916681 4.996448 3.727952 1.098883 1.852537 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 1.456357 -0.690673 -0.252032 2 1 0 2.001662 -1.240322 0.529637 3 1 0 1.301426 -1.240660 -1.191571 4 6 0 1.455689 0.692208 -0.252098 5 1 0 2.000110 1.242544 0.529706 6 1 0 1.299930 1.242062 -1.191579 7 6 0 -1.255498 0.698059 -0.286641 8 1 0 -1.843912 1.221650 -1.057147 9 6 0 -1.254715 -0.699433 -0.286632 10 1 0 -1.842430 -1.223812 -1.057127 11 6 0 -0.384585 1.414105 0.512261 12 1 0 -0.273691 2.498105 0.370168 13 1 0 -0.089902 1.047319 1.507405 14 6 0 -0.382841 -1.414464 0.512271 15 1 0 -0.088908 -1.047356 1.507522 16 1 0 -0.270728 -2.498343 0.370213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763933 3.8582618 2.4540653 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 142.1990442785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_ts_opt_fre_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) = 0.111654660269 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.12D-09 Max=4.39D-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 -- -1.36474 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 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 4.212120 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895379 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895371 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891990 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.165089 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878542 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165155 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169176 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897608 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890065 0.000000 0.000000 0.000000 14 C 0.000000 4.169110 0.000000 0.000000 15 H 0.000000 0.000000 0.890079 0.000000 16 H 0.000000 0.000000 0.000000 0.897613 Mulliken charges: 1 1 C -0.212120 2 H 0.104621 3 H 0.107991 4 C -0.212156 5 H 0.104629 6 H 0.108010 7 C -0.165089 8 H 0.121458 9 C -0.165155 10 H 0.121461 11 C -0.169176 12 H 0.102392 13 H 0.109935 14 C -0.169110 15 H 0.109921 16 H 0.102387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000491 4 C 0.000483 7 C -0.043631 9 C -0.043693 11 C 0.043152 14 C 0.043198 APT charges: 1 1 C -0.129068 2 H 0.064627 3 H 0.052410 4 C -0.129062 5 H 0.064633 6 H 0.052438 7 C -0.168838 8 H 0.101520 9 C -0.169027 10 H 0.101539 11 C -0.032923 12 H 0.067341 13 H 0.044911 14 C -0.032765 15 H 0.044884 16 H 0.067342 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012031 4 C -0.011991 7 C -0.067318 9 C -0.067489 11 C 0.079329 14 C 0.079461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0002 Z= 0.1266 Tot= 0.5604 N-N= 1.421990442785D+02 E-N=-2.403658199970D+02 KE=-2.140085090583D+01 Exact polarizability: 66.764 -0.004 74.364 8.394 0.006 41.025 Approx polarizability: 55.348 -0.002 63.273 7.302 0.005 28.361 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 --- -956.2210 -1.7580 -0.0439 -0.0032 0.0228 2.6236 Low frequencies --- 2.8605 147.1858 246.6505 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3285917 1.4055820 1.2375619 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 -- -956.2210 147.1858 246.6505 Red. masses -- 6.2252 1.9527 4.8564 Frc consts -- 3.3537 0.0249 0.1741 IR Inten -- 5.6187 0.2691 0.3401 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 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 3 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 4 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 5 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 6 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 7 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 8 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 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 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 12 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 13 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 14 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 15 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 16 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.3901 389.6181 422.0961 Red. masses -- 2.8226 2.8256 2.0648 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4646 0.0432 2.4980 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 1 0.03 0.01 0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 3 1 0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 4 6 0.13 0.00 0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 5 1 0.03 -0.01 0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 6 1 0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 7 6 -0.17 0.00 0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 8 1 -0.38 -0.02 0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 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 0.01 -0.35 11 6 0.03 0.03 -0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 12 1 0.05 0.01 -0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 13 1 0.12 0.12 -0.14 0.01 0.47 0.02 0.28 0.02 -0.12 14 6 0.03 -0.03 -0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 15 1 0.12 -0.12 -0.14 0.02 -0.47 0.02 -0.28 0.02 0.12 16 1 0.05 -0.01 -0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 7 8 9 A A A Frequencies -- 505.9777 629.6353 685.4510 Red. masses -- 3.5547 2.0822 1.0990 Frc consts -- 0.5362 0.4864 0.3042 IR Inten -- 0.8474 0.5519 1.2976 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 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 3 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 4 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 5 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 6 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 7 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 8 1 -0.25 0.06 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 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 0.13 0.00 -0.08 0.01 0.07 0.07 0.00 0.00 0.01 12 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 13 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 14 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 15 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 16 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4756 816.7501 876.3592 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2719 0.3661 0.3673 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 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 3 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 0.09 0.42 -0.26 4 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 5 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 6 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 0.09 -0.42 -0.26 7 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 8 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 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 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 12 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 13 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 14 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 15 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 16 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1600 923.2236 938.4736 Red. masses -- 1.2153 1.1519 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2843 29.2147 0.9491 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 1 0.29 0.05 -0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 3 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 4 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 5 1 0.28 -0.05 -0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 6 1 0.27 0.00 -0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 7 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 0.01 0.00 0.01 8 1 -0.08 0.02 0.06 -0.38 0.05 0.32 0.01 0.02 0.03 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 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 0.01 12 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 13 1 -0.34 0.20 0.20 -0.25 0.01 0.09 -0.05 0.00 0.02 14 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 15 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 0.06 0.00 -0.03 16 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 16 17 18 A A A Frequencies -- 984.3491 992.5089 1046.3740 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6387 2.4800 1.3735 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 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 3 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 4 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 5 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.06 -0.17 6 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 7 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 8 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 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 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 12 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 13 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 14 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 15 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 16 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5062 1100.6182 1101.1116 Red. masses -- 1.5752 1.2075 1.3593 Frc consts -- 1.0996 0.8618 0.9710 IR Inten -- 0.1023 35.1210 0.1830 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 1 -0.12 -0.04 0.06 0.29 0.08 -0.15 0.30 0.10 -0.14 3 1 -0.20 -0.01 0.04 0.33 0.10 -0.11 0.33 0.05 -0.08 4 6 -0.04 0.01 0.01 -0.05 0.01 0.02 0.07 -0.01 -0.02 5 1 0.12 -0.04 -0.06 0.33 -0.10 -0.16 -0.25 0.09 0.12 6 1 0.20 -0.01 -0.04 0.37 -0.11 -0.12 -0.28 0.03 0.07 7 6 -0.02 0.06 -0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 8 1 -0.01 0.21 0.02 -0.01 0.04 0.00 0.00 0.14 0.04 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 -0.04 -0.09 0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 12 1 -0.21 -0.11 -0.36 0.29 -0.04 -0.12 -0.36 0.00 -0.02 13 1 0.37 0.22 0.02 0.35 -0.06 -0.11 -0.22 0.18 0.14 14 6 0.04 -0.09 -0.05 -0.06 -0.01 0.04 -0.06 -0.06 0.03 15 1 -0.37 0.22 -0.02 0.32 0.04 -0.10 0.26 0.19 -0.15 16 1 0.21 -0.11 0.36 0.24 0.04 -0.12 0.40 0.00 0.01 22 23 24 A A A Frequencies -- 1170.6498 1208.2941 1268.0124 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0803 0.2400 0.4086 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 1 -0.12 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 3 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 6 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 8 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 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 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 12 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 13 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 14 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 15 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 16 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.7056 1370.8561 1393.0633 Red. masses -- 1.1968 1.2485 1.1026 Frc consts -- 1.2921 1.3824 1.2607 IR Inten -- 0.0222 0.4078 0.7265 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 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 3 1 -0.07 0.38 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 4 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 5 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 6 1 -0.07 -0.38 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 7 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 8 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 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 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 12 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 13 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 14 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 15 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 16 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6070 1484.0730 1540.6557 Red. masses -- 1.1157 1.8381 3.7973 Frc consts -- 1.2803 2.3852 5.3104 IR Inten -- 0.2979 0.9735 3.6778 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 1 0.03 0.36 0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 3 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 4 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 5 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 6 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 7 6 0.01 0.01 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 8 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.05 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 -0.05 11 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 12 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 13 1 -0.08 -0.17 -0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 14 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 15 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 -0.19 -0.03 0.08 16 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.6852 1720.4304 3144.6290 Red. masses -- 6.6524 8.8673 1.0978 Frc consts -- 11.1902 15.4638 6.3963 IR Inten -- 3.8902 0.0626 0.0034 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 1 -0.05 -0.03 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 3 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 4 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 5 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 6 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 7 6 0.23 0.20 0.22 0.13 0.43 0.12 0.00 0.00 0.00 8 1 -0.05 -0.36 0.01 -0.07 -0.01 0.01 -0.05 0.04 -0.06 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 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 12 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 13 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 14 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 15 1 0.06 0.21 0.09 -0.12 -0.17 0.01 -0.05 -0.06 -0.16 16 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 34 35 36 A A A Frequencies -- 3149.1986 3150.6652 3174.1768 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3911 6.3833 6.5814 IR Inten -- 3.0286 0.7798 7.6381 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 1 0.02 -0.03 0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 3 1 0.00 0.02 0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 5 1 0.02 0.03 0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 6 1 0.00 -0.02 0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 7 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 0.14 -0.13 0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 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 -0.04 0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 12 1 0.04 0.30 -0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 13 1 -0.16 0.18 -0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 14 6 0.01 0.04 0.04 0.01 0.03 0.04 0.00 0.00 0.00 15 1 -0.16 -0.18 -0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 16 1 0.04 -0.30 -0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 37 38 39 A A A Frequencies -- 3174.6087 3183.4704 3187.1730 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4430 6.4834 6.2880 IR Inten -- 12.3740 42.2507 18.2533 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 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 3 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 6 1 0.00 0.01 -0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 8 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 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 0.05 0.04 0.06 11 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 12 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 13 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 14 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 16 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8848 3197.8678 3198.5328 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3288 6.3562 6.3321 IR Inten -- 1.9950 4.4113 40.9111 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 1 -0.14 0.14 -0.22 0.04 -0.04 0.06 0.18 -0.18 0.27 3 1 0.05 0.17 0.29 -0.01 -0.03 -0.05 -0.06 -0.19 -0.34 4 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 5 1 0.14 0.14 0.22 0.04 0.04 0.06 -0.18 -0.18 -0.27 6 1 -0.05 0.17 -0.29 -0.01 0.03 -0.05 0.06 -0.19 0.34 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 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 0.01 0.03 0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 12 1 -0.05 -0.45 0.07 0.06 0.61 -0.09 -0.04 -0.38 0.05 13 1 -0.07 0.10 -0.25 0.08 -0.12 0.29 -0.06 0.09 -0.22 14 6 -0.01 0.03 -0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 15 1 0.07 0.11 0.25 0.08 0.12 0.29 0.06 0.09 0.21 16 1 0.05 -0.46 -0.07 0.07 -0.61 -0.09 0.04 -0.37 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38095 467.76017 735.40879 X 0.99964 -0.00024 0.02693 Y 0.00024 1.00000 0.00002 Z -0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37639 3.85826 2.45407 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.2 (Joules/Mol) 88.86812 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.77 354.87 391.91 560.57 607.30 (Kelvin) 727.99 905.90 986.21 1049.55 1175.12 1260.88 1318.15 1328.31 1350.25 1416.26 1428.00 1505.50 1566.12 1583.54 1584.25 1684.30 1738.46 1824.38 1947.68 1972.35 2004.30 2007.96 2135.25 2216.66 2431.08 2475.31 4524.41 4530.99 4533.10 4566.93 4567.55 4580.30 4585.63 4598.16 4601.01 4601.97 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.990 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208040D-51 -51.681853 -119.001865 Total V=0 0.287643D+14 13.458853 30.990155 Vib (Bot) 0.527932D-64 -64.277422 -148.004234 Vib (Bot) 1 0.137875D+01 0.139485 0.321176 Vib (Bot) 2 0.792537D+00 -0.100980 -0.232516 Vib (Bot) 3 0.708635D+00 -0.149577 -0.344414 Vib (Bot) 4 0.460913D+00 -0.336381 -0.774545 Vib (Bot) 5 0.415327D+00 -0.381610 -0.878690 Vib (Bot) 6 0.323096D+00 -0.490669 -1.129807 Vib (V=0) 0.729935D+01 0.863284 1.987786 Vib (V=0) 1 0.196661D+01 0.293718 0.676312 Vib (V=0) 2 0.143708D+01 0.157480 0.362612 Vib (V=0) 3 0.136727D+01 0.135856 0.312819 Vib (V=0) 4 0.118003D+01 0.071893 0.165540 Vib (V=0) 5 0.115000D+01 0.060697 0.139759 Vib (V=0) 6 0.109531D+01 0.039536 0.091035 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134825D+06 5.129772 11.811736 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001069 0.000041302 0.000000924 2 1 -0.000010383 -0.000006275 -0.000005546 3 1 -0.000006951 0.000000474 -0.000004320 4 6 0.000011471 -0.000039843 0.000019525 5 1 -0.000001365 0.000004547 0.000003641 6 1 0.000004651 0.000001623 -0.000009354 7 6 -0.000039364 0.000013311 0.000004146 8 1 0.000001945 0.000003565 0.000002672 9 6 0.000019813 0.000021811 -0.000039215 10 1 0.000004437 -0.000006186 0.000008216 11 6 0.000017423 0.000002378 -0.000014574 12 1 -0.000000832 -0.000001558 -0.000001006 13 1 -0.000000670 -0.000004407 -0.000000628 14 6 -0.000006035 -0.000038645 0.000037984 15 1 0.000006976 0.000008141 -0.000003114 16 1 -0.000000048 -0.000000238 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041302 RMS 0.000015906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040742 RMS 0.000007486 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09593 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06759 0.08097 0.10012 0.11567 Eigenvalues --- 0.11661 0.13405 0.15900 0.34582 0.34605 Eigenvalues --- 0.34658 0.34680 0.35459 0.36050 0.36504 Eigenvalues --- 0.36919 0.37147 0.37437 0.46854 0.60915 Eigenvalues --- 0.61213 0.72707 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 R3 1 0.57817 0.57781 0.17504 -0.17504 -0.15639 D39 D37 D42 D34 R9 1 -0.15252 0.15249 -0.14060 0.14057 0.13472 Angle between quadratic step and forces= 67.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007660 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R2 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R3 2.61327 0.00003 0.00000 0.00006 0.00006 2.61333 R4 4.00456 0.00000 0.00000 0.00027 0.00027 4.00483 R5 2.07911 -0.00001 0.00000 0.00000 0.00000 2.07911 R6 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R7 4.00514 0.00000 0.00000 -0.00031 -0.00031 4.00483 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.64088 -0.00002 0.00000 -0.00003 -0.00003 2.64085 R10 2.61128 0.00002 0.00000 0.00006 0.00006 2.61134 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.61143 -0.00004 0.00000 -0.00010 -0.00010 2.61134 R13 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R14 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R15 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R16 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 A1 2.01196 0.00000 0.00000 0.00004 0.00004 2.01199 A2 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A3 1.57408 0.00000 0.00000 -0.00021 -0.00021 1.57387 A4 2.09444 0.00001 0.00000 0.00011 0.00011 2.09455 A5 1.58585 0.00000 0.00000 -0.00007 -0.00007 1.58578 A6 1.91894 -0.00001 0.00000 -0.00009 -0.00009 1.91884 A7 2.09432 0.00000 0.00000 -0.00008 -0.00008 2.09424 A8 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A9 1.91879 -0.00001 0.00000 0.00005 0.00005 1.91884 A10 2.01204 0.00000 0.00000 -0.00005 -0.00005 2.01199 A11 1.57381 0.00000 0.00000 0.00007 0.00007 1.57387 A12 1.58561 0.00001 0.00000 0.00017 0.00017 1.58578 A13 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A14 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A15 2.11511 0.00000 0.00000 -0.00004 -0.00004 2.11507 A16 2.06645 -0.00001 0.00000 -0.00011 -0.00011 2.06635 A17 2.11505 0.00001 0.00000 0.00002 0.00002 2.11507 A18 2.08811 0.00001 0.00000 0.00009 0.00009 2.08820 A19 1.73376 0.00000 0.00000 0.00003 0.00003 1.73379 A20 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A21 1.55089 0.00001 0.00000 0.00018 0.00018 1.55107 A22 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A23 2.11617 0.00000 0.00000 -0.00002 -0.00002 2.11615 A24 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A25 1.73386 0.00001 0.00000 -0.00007 -0.00007 1.73379 A26 1.55123 0.00000 0.00000 -0.00016 -0.00016 1.55107 A27 1.77390 -0.00001 0.00000 0.00002 0.00002 1.77392 A28 2.11602 0.00001 0.00000 0.00013 0.00013 2.11615 A29 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A30 2.00269 0.00000 0.00000 -0.00004 -0.00004 2.00265 D1 -0.00042 0.00001 0.00000 0.00042 0.00042 0.00000 D2 2.69671 0.00001 0.00000 0.00009 0.00009 2.69679 D3 -1.78596 0.00001 0.00000 0.00034 0.00034 -1.78562 D4 -2.69680 0.00000 0.00000 0.00000 0.00000 -2.69679 D5 0.00033 -0.00001 0.00000 -0.00033 -0.00033 0.00000 D6 1.80085 0.00000 0.00000 -0.00008 -0.00008 1.80077 D7 1.78553 0.00000 0.00000 0.00009 0.00009 1.78562 D8 -1.80054 0.00000 0.00000 -0.00023 -0.00023 -1.80077 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.03759 0.00000 0.00000 -0.00007 -0.00007 3.03753 D11 0.91706 0.00000 0.00000 -0.00016 -0.00016 0.91690 D12 -1.09096 0.00000 0.00000 -0.00009 -0.00009 -1.09105 D13 -1.23352 0.00000 0.00000 -0.00004 -0.00004 -1.23356 D14 2.92913 -0.00001 0.00000 -0.00013 -0.00013 2.92900 D15 0.92111 0.00000 0.00000 -0.00006 -0.00006 0.92105 D16 0.90471 0.00000 0.00000 0.00003 0.00003 0.90475 D17 -1.21582 0.00000 0.00000 -0.00006 -0.00006 -1.21588 D18 3.05935 0.00000 0.00000 0.00001 0.00001 3.05936 D19 -0.90471 0.00000 0.00000 -0.00004 -0.00004 -0.90475 D20 -3.05934 0.00000 0.00000 -0.00001 -0.00001 -3.05936 D21 1.21590 0.00000 0.00000 -0.00002 -0.00002 1.21588 D22 -3.03753 0.00000 0.00000 0.00001 0.00001 -3.03753 D23 1.09102 0.00000 0.00000 0.00003 0.00003 1.09105 D24 -0.91692 0.00000 0.00000 0.00002 0.00002 -0.91690 D25 1.23351 0.00000 0.00000 0.00005 0.00005 1.23356 D26 -0.92112 0.00000 0.00000 0.00007 0.00007 -0.92105 D27 -2.92906 0.00000 0.00000 0.00007 0.00007 -2.92900 D28 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D29 2.96473 0.00000 0.00000 -0.00006 -0.00006 2.96467 D30 -2.96474 0.00000 0.00000 0.00007 0.00007 -2.96467 D31 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D32 -1.91960 0.00000 0.00000 0.00020 0.00020 -1.91940 D33 -0.01143 0.00000 0.00000 0.00020 0.00020 -0.01123 D34 2.71654 0.00000 0.00000 -0.00003 -0.00003 2.71651 D35 1.04305 0.00000 0.00000 0.00004 0.00004 1.04308 D36 2.95121 0.00000 0.00000 0.00004 0.00004 2.95126 D37 -0.60400 0.00000 0.00000 -0.00019 -0.00019 -0.60419 D38 -1.04303 -0.00001 0.00000 -0.00005 -0.00005 -1.04308 D39 0.60445 -0.00001 0.00000 -0.00026 -0.00026 0.60419 D40 -2.95123 0.00000 0.00000 -0.00003 -0.00003 -2.95126 D41 1.91945 -0.00001 0.00000 -0.00005 -0.00005 1.91940 D42 -2.71626 0.00000 0.00000 -0.00025 -0.00025 -2.71651 D43 0.01125 0.00000 0.00000 -0.00002 -0.00002 0.01123 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.537841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1191 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R7 R(4,11) 2.1194 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3818 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3819 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2767 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9905 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.1883 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0026 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.8623 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.9469 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9955 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.0091 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.9385 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2813 -DE/DX = 0.0 ! ! A11 A(5,4,11) 90.1725 -DE/DX = 0.0 ! ! A12 A(6,4,11) 90.8488 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3919 -DE/DX = 0.0 ! ! A14 A(8,7,11) 119.6452 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.1867 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.399 -DE/DX = 0.0 ! ! A17 A(7,9,14) 121.1834 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6399 -DE/DX = 0.0 ! ! A19 A(4,11,7) 99.3371 -DE/DX = 0.0 ! ! A20 A(4,11,12) 101.6386 -DE/DX = 0.0 ! ! A21 A(4,11,13) 88.8596 -DE/DX = 0.0 ! ! A22 A(7,11,12) 120.0008 -DE/DX = 0.0 ! ! A23 A(7,11,13) 121.2474 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.745 -DE/DX = 0.0 ! ! A25 A(1,14,9) 99.3429 -DE/DX = 0.0 ! ! A26 A(1,14,15) 88.879 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.6373 -DE/DX = 0.0 ! ! A28 A(9,14,15) 121.239 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.9994 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7455 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0238 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.51 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.3277 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -154.5151 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0186 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 103.181 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.3031 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -103.1631 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -0.0008 -DE/DX = 0.0 ! ! D10 D(2,1,14,9) 174.0413 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 52.5438 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -62.5072 -DE/DX = 0.0 ! ! D13 D(3,1,14,9) -70.6757 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 167.8268 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 52.7758 -DE/DX = 0.0 ! ! D16 D(4,1,14,9) 51.8361 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -69.6614 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 175.2876 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -51.836 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -175.2874 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 69.6662 -DE/DX = 0.0 ! ! D22 D(5,4,11,7) -174.0379 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 62.5107 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -52.5357 -DE/DX = 0.0 ! ! D25 D(6,4,11,7) 70.6749 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) -52.7765 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -167.8229 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0051 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) 169.8665 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) -169.8669 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) -0.0055 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -109.9849 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) -0.6549 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 155.6465 -DE/DX = 0.0 ! ! D35 D(9,7,11,4) 59.7621 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) 169.0921 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -34.6065 -DE/DX = 0.0 ! ! D38 D(7,9,14,1) -59.7612 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 34.6322 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -169.0929 -DE/DX = 0.0 ! ! D41 D(10,9,14,1) 109.9763 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -155.6303 -DE/DX = 0.0 ! ! 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B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 20:41:21 2015.