Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9824. 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 07-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.80068 1.50698 -1.32546 H 2.91821 1.53168 -1.39263 H 1.42195 0.9572 -2.22451 C 1.34684 2.63568 -1.24296 H 2.22114 3.33203 -1.31142 H 0.70321 2.8149 -2.14163 C 0.30313 3.03681 0.41527 H -0.06597 4.04109 0.40562 H 0.89742 2.88364 1.29178 C 1.19917 0.43328 0.4981 H 1.55772 -0.57481 0.48834 H 1.55755 0.93082 1.37498 C -0.19707 0.63464 0.15611 H -0.82405 -0.22752 0.06409 C -0.694 2.00921 0.15686 H -1.74448 2.20417 0.09881 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) 1.2193 calculate D2E/DX2 analytically ! ! R4 R(1,10) 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(4,7) 2.0 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,15) 1.455 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4516 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.4616 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4686 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.7988 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.4716 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.5135 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 109.4757 calculate D2E/DX2 analytically ! ! A6 A(4,1,10) 107.0931 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 106.3134 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.9261 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 115.8488 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.4672 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 109.4759 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.4711 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 111.1484 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 111.1385 calculate D2E/DX2 analytically ! ! A15 A(4,7,15) 93.941 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 115.143 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 115.1519 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 111.1387 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 111.1482 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 90.0 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 116.7993 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 116.7915 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 118.1717 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 117.2171 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 123.9588 calculate D2E/DX2 analytically ! ! A28 A(7,15,13) 115.5495 calculate D2E/DX2 analytically ! ! A29 A(7,15,16) 123.6257 calculate D2E/DX2 analytically ! ! A30 A(13,15,16) 120.3383 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 2.5914 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 117.64 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -119.2663 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -117.7426 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -2.6941 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 120.3997 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) 121.9227 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) -123.0287 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,7) 0.0651 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) -60.3981 calculate D2E/DX2 analytically ! ! D11 D(2,1,10,12) 61.7938 calculate D2E/DX2 analytically ! ! D12 D(2,1,10,13) -179.3055 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,11) 57.1667 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,12) 179.3585 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -61.7407 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 179.4194 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,12) -58.3887 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,13) 60.5121 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -179.5055 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 58.3026 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,15) -60.6049 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 60.336 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) -61.8559 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,15) 179.2366 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -57.2267 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -179.4186 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,15) 61.6739 calculate D2E/DX2 analytically ! ! D28 D(4,7,15,13) 63.8905 calculate D2E/DX2 analytically ! ! D29 D(4,7,15,16) -124.1097 calculate D2E/DX2 analytically ! ! D30 D(8,7,15,13) 179.474 calculate D2E/DX2 analytically ! ! D31 D(8,7,15,16) -8.5262 calculate D2E/DX2 analytically ! ! D32 D(9,7,15,13) -51.6843 calculate D2E/DX2 analytically ! ! D33 D(9,7,15,16) 120.3155 calculate D2E/DX2 analytically ! ! D34 D(1,10,13,14) 123.1594 calculate D2E/DX2 analytically ! ! D35 D(1,10,13,15) -65.7258 calculate D2E/DX2 analytically ! ! D36 D(11,10,13,14) 9.3295 calculate D2E/DX2 analytically ! ! D37 D(11,10,13,15) -179.5557 calculate D2E/DX2 analytically ! ! D38 D(12,10,13,14) -123.0016 calculate D2E/DX2 analytically ! ! D39 D(12,10,13,15) 48.1131 calculate D2E/DX2 analytically ! ! D40 D(10,13,15,7) 4.0408 calculate D2E/DX2 analytically ! ! D41 D(10,13,15,16) -168.2424 calculate D2E/DX2 analytically ! ! D42 D(14,13,15,7) 174.5925 calculate D2E/DX2 analytically ! ! D43 D(14,13,15,16) 2.3094 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800682 1.506975 -1.325458 2 1 0 2.918214 1.531675 -1.392632 3 1 0 1.421952 0.957200 -2.224513 4 6 0 1.346842 2.635676 -1.242961 5 1 0 2.221138 3.332026 -1.311424 6 1 0 0.703207 2.814903 -2.141632 7 6 0 0.303125 3.036811 0.415275 8 1 0 -0.065973 4.041089 0.405623 9 1 0 0.897418 2.883645 1.291777 10 6 0 1.199174 0.433280 0.498101 11 1 0 1.557717 -0.574813 0.488339 12 1 0 1.557546 0.930820 1.374984 13 6 0 -0.197071 0.634644 0.156105 14 1 0 -0.824048 -0.227524 0.064088 15 6 0 -0.693996 2.009210 0.156864 16 1 0 -1.744482 2.204171 0.098811 --------------------------------------------------------------------- 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 1.219320 1.926247 1.945860 0.000000 5 H 1.872910 1.932297 2.666877 1.119814 0.000000 6 H 1.892423 2.667195 1.993621 1.119820 1.805762 7 C 2.759207 3.517478 3.541897 2.000000 2.597579 8 H 3.592043 4.293745 4.317628 2.586322 2.946506 9 H 3.092091 3.621808 4.043591 2.586188 2.954647 10 C 2.200000 2.781446 2.781501 2.811343 3.566724 11 H 2.771775 3.134692 3.118503 3.653643 4.352317 12 H 2.771905 3.141996 3.602146 3.131224 3.663732 13 C 2.635718 3.592805 2.897002 2.888803 3.908612 14 H 3.439263 4.384214 3.418447 3.823487 4.882170 15 C 2.944985 3.959424 3.354836 2.552840 3.521892 16 H 3.883659 4.941395 4.120568 3.397475 4.357403 6 7 8 9 10 6 H 0.000000 7 C 2.597514 0.000000 8 H 2.929791 1.070000 0.000000 9 H 3.439584 1.070000 1.747303 0.000000 10 C 3.589749 2.754657 3.824321 2.593312 0.000000 11 H 4.374598 3.824025 4.893849 3.611431 1.070000 12 H 4.079982 2.632454 3.639952 2.063061 1.070000 13 C 3.292966 2.467341 3.418086 2.746936 1.451553 14 H 4.056362 3.471272 4.348836 3.761653 2.172200 15 C 2.807918 1.454988 2.141221 2.141323 2.486784 16 H 3.373983 2.232965 2.507149 2.977329 3.458410 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.156953 2.156865 0.000000 14 H 2.444055 2.955029 1.070000 0.000000 15 C 3.443438 2.777803 1.461632 2.242432 0.000000 16 H 4.333475 3.762105 2.204808 2.600297 1.070000 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 1.366613 -0.743644 -0.221552 2 1 0 2.183374 -1.202403 0.391996 3 1 0 1.471520 -1.133342 -1.266118 4 6 0 1.417898 0.473505 -0.169972 5 1 0 2.315269 0.724482 0.451092 6 1 0 1.608560 0.854641 -1.205530 7 6 0 -0.193723 1.382805 0.588878 8 1 0 -0.072030 2.445860 0.590944 9 1 0 -0.394663 1.044877 1.584030 10 6 0 -0.587248 -1.343597 0.592380 11 1 0 -0.705349 -2.406784 0.568181 12 1 0 -0.711304 -0.993705 1.595916 13 6 0 -1.254386 -0.587080 -0.451468 14 1 0 -1.942167 -1.103082 -1.088335 15 6 0 -1.090958 0.865269 -0.432942 16 1 0 -1.702382 1.485910 -1.054122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4327898 3.8095934 2.5835056 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 142.4613511013 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) = 0.249866035179 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0117 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=1.76D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.59D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.85D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.50D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.20D-05 Max=1.59D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.16D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.74D-07 Max=6.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.05D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=1.08D-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 -- -1.37343 -1.22710 -1.08199 -0.89853 -0.75337 Alpha occ. eigenvalues -- -0.69949 -0.60815 -0.59844 -0.53431 -0.51822 Alpha occ. eigenvalues -- -0.48372 -0.47528 -0.45805 -0.43104 -0.39189 Alpha occ. eigenvalues -- -0.33445 -0.31221 Alpha virt. eigenvalues -- 0.01419 0.03458 0.09675 0.13605 0.16305 Alpha virt. eigenvalues -- 0.16467 0.16988 0.17778 0.18026 0.18475 Alpha virt. eigenvalues -- 0.18680 0.19209 0.19798 0.19989 0.21018 Alpha virt. eigenvalues -- 0.21982 0.22321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181234 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.920933 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.915911 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170975 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.919378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917177 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 4.108652 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913268 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.896333 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.143601 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911490 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896183 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.174060 0.000000 0.000000 0.000000 14 H 0.000000 0.871554 0.000000 0.000000 15 C 0.000000 0.000000 4.191733 0.000000 16 H 0.000000 0.000000 0.000000 0.867518 Mulliken charges: 1 1 C -0.181234 2 H 0.079067 3 H 0.084089 4 C -0.170975 5 H 0.080622 6 H 0.082823 7 C -0.108652 8 H 0.086732 9 H 0.103667 10 C -0.143601 11 H 0.088510 12 H 0.103817 13 C -0.174060 14 H 0.128446 15 C -0.191733 16 H 0.132482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018078 4 C -0.007530 7 C 0.081747 10 C 0.048727 13 C -0.045615 15 C -0.059251 APT charges: 1 1 C -0.181234 2 H 0.079067 3 H 0.084089 4 C -0.170975 5 H 0.080622 6 H 0.082823 7 C -0.108652 8 H 0.086732 9 H 0.103667 10 C -0.143601 11 H 0.088510 12 H 0.103817 13 C -0.174060 14 H 0.128446 15 C -0.191733 16 H 0.132482 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018078 4 C -0.007530 7 C 0.081747 10 C 0.048727 13 C -0.045615 15 C -0.059251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0998 Y= 0.0729 Z= 0.3218 Tot= 0.3447 N-N= 1.424613511013D+02 E-N=-2.406535990489D+02 KE=-2.141005463538D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.719 0.975 59.544 0.109 -1.354 31.467 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 0.126413218 -0.314898716 -0.003423699 2 1 0.005206477 -0.027735913 0.016684325 3 1 -0.001930744 -0.027627855 0.015618602 4 6 -0.119099396 0.312826234 0.032327829 5 1 -0.012296613 0.029861552 0.018404281 6 1 -0.023307851 0.023352825 0.014011629 7 6 -0.027839989 -0.042303788 -0.057673882 8 1 -0.003882371 0.024531425 -0.011914497 9 1 0.028085348 -0.007856090 0.008244776 10 6 -0.049684304 0.016155409 -0.056160894 11 1 0.011095886 -0.020057404 -0.012597744 12 1 0.016196772 0.024522780 0.005847285 13 6 0.010205384 0.095164369 0.030553315 14 1 -0.012473161 -0.008789751 -0.012564399 15 6 0.065971322 -0.082528171 0.024201306 16 1 -0.012659977 0.005383096 -0.011558231 ------------------------------------------------------------------- Cartesian Forces: Max 0.314898716 RMS 0.075081296 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.349947191 RMS 0.042411915 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 --- -0.10673 -0.00343 0.00105 0.01050 0.01163 Eigenvalues --- 0.01581 0.01666 0.02150 0.02491 0.03220 Eigenvalues --- 0.03357 0.03641 0.03708 0.04047 0.04513 Eigenvalues --- 0.04633 0.04748 0.04911 0.05197 0.06658 Eigenvalues --- 0.06985 0.09165 0.09871 0.10138 0.10426 Eigenvalues --- 0.11790 0.17344 0.20187 0.31648 0.32286 Eigenvalues --- 0.33907 0.34566 0.34892 0.38752 0.39026 Eigenvalues --- 0.39158 0.39637 0.41724 0.42858 0.46774 Eigenvalues --- 0.52752 1.21016 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R13 R15 1 0.66792 0.57035 -0.15226 -0.14593 0.13247 D32 D39 D33 D38 D2 1 0.12616 -0.11729 0.10455 -0.09987 0.09801 RFO step: Lambda0=4.071204451D-02 Lambda=-1.59628709D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.04214933 RMS(Int)= 0.00278997 Iteration 2 RMS(Cart)= 0.00347624 RMS(Int)= 0.00075417 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00075416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11616 0.00358 0.00000 -0.00524 -0.00524 2.11091 R2 2.11615 0.00168 0.00000 -0.00609 -0.00609 2.11006 R3 2.30418 0.34995 0.00000 0.07475 0.07527 2.37946 R4 4.15740 -0.05878 0.00000 -0.06057 -0.06037 4.09703 R5 2.11614 0.00784 0.00000 -0.01206 -0.01206 2.10408 R6 2.11615 0.00589 0.00000 -0.01043 -0.01043 2.10573 R7 3.77945 -0.06236 0.00000 0.22420 0.22435 4.00380 R8 2.02201 0.02447 0.00000 0.01240 0.01240 2.03441 R9 2.02201 0.02348 0.00000 0.01153 0.01153 2.03354 R10 2.74953 -0.01414 0.00000 -0.04836 -0.04895 2.70058 R11 2.02201 0.02273 0.00000 0.01542 0.01542 2.03742 R12 2.02201 0.02162 0.00000 0.01374 0.01374 2.03575 R13 2.74304 -0.01907 0.00000 -0.03560 -0.03548 2.70756 R14 2.02201 0.01547 0.00000 0.01281 0.01281 2.03481 R15 2.76208 -0.06624 0.00000 -0.03001 -0.03052 2.73157 R16 2.02201 0.01404 0.00000 0.01263 0.01263 2.03464 A1 1.87568 -0.00517 0.00000 0.01061 0.00889 1.88457 A2 1.93380 0.03816 0.00000 0.02306 0.02285 1.95665 A3 1.91064 -0.00754 0.00000 -0.04343 -0.04358 1.86706 A4 1.96373 0.01502 0.00000 0.01968 0.02037 1.98411 A5 1.91071 -0.00855 0.00000 -0.03811 -0.03891 1.87180 A6 1.86913 -0.03259 0.00000 0.02496 0.02521 1.89434 A7 1.85552 0.04779 0.00000 0.05865 0.05682 1.91234 A8 1.88367 0.02603 0.00000 0.03948 0.03712 1.92079 A9 2.02194 -0.04514 0.00000 -0.06393 -0.06391 1.95804 A10 1.87566 -0.00473 0.00000 0.02993 0.02750 1.90315 A11 1.91072 -0.01165 0.00000 -0.02565 -0.02461 1.88610 A12 1.91063 -0.00852 0.00000 -0.02918 -0.02834 1.88229 A13 1.93991 -0.02741 0.00000 -0.03355 -0.03296 1.90695 A14 1.93973 -0.00295 0.00000 -0.03929 -0.03971 1.90002 A15 1.63958 0.02237 0.00000 -0.01396 -0.01381 1.62577 A16 1.91063 0.01013 0.00000 0.02445 0.02257 1.93320 A17 2.00962 0.00903 0.00000 0.02804 0.02711 2.03673 A18 2.00978 -0.01291 0.00000 0.02090 0.02009 2.02987 A19 1.93974 -0.02838 0.00000 -0.02733 -0.02701 1.91272 A20 1.93990 -0.00479 0.00000 -0.02428 -0.02486 1.91504 A21 1.57080 0.02617 0.00000 0.02247 0.02226 1.59306 A22 1.91063 0.01162 0.00000 0.01162 0.01094 1.92157 A23 2.03853 0.00683 0.00000 0.00147 0.00118 2.03972 A24 2.03840 -0.01386 0.00000 0.00990 0.01070 2.04909 A25 2.06249 -0.00081 0.00000 0.00581 0.00541 2.06790 A26 2.04582 0.01716 0.00000 0.01471 0.01533 2.06116 A27 2.16349 -0.01736 0.00000 -0.01738 -0.01777 2.14572 A28 2.01672 0.02335 0.00000 0.01148 0.01139 2.02811 A29 2.15768 -0.01246 0.00000 -0.00148 -0.00148 2.15619 A30 2.10030 -0.01189 0.00000 -0.01108 -0.01096 2.08933 D1 0.04523 0.00051 0.00000 -0.04907 -0.05023 -0.00500 D2 2.05320 0.03101 0.00000 0.03312 0.03432 2.08753 D3 -2.08159 0.00868 0.00000 -0.01895 -0.01827 -2.09986 D4 -2.05500 -0.02993 0.00000 -0.09228 -0.09353 -2.14853 D5 -0.04702 0.00057 0.00000 -0.01009 -0.00898 -0.05600 D6 2.10137 -0.02177 0.00000 -0.06216 -0.06158 2.03979 D7 2.12795 -0.00684 0.00000 -0.07340 -0.07448 2.05347 D8 -2.14726 0.02366 0.00000 0.00880 0.01007 -2.13719 D9 0.00114 0.00133 0.00000 -0.04328 -0.04253 -0.04139 D10 -1.05415 0.01156 0.00000 0.03941 0.03868 -1.01546 D11 1.07851 0.00322 0.00000 0.01815 0.01792 1.09643 D12 -3.12947 -0.00140 0.00000 0.03371 0.03372 -3.09575 D13 0.99775 -0.00408 0.00000 0.00468 0.00503 1.00278 D14 3.13040 -0.01243 0.00000 -0.01659 -0.01573 3.11467 D15 -1.07758 -0.01704 0.00000 -0.00102 0.00006 -1.07751 D16 3.13146 -0.01084 0.00000 0.02145 0.02168 -3.13005 D17 -1.01907 -0.01919 0.00000 0.00018 0.00092 -1.01816 D18 1.05613 -0.02380 0.00000 0.01575 0.01671 1.07285 D19 -3.13296 0.01064 0.00000 0.02719 0.02692 -3.10604 D20 1.01757 0.01893 0.00000 0.04689 0.04632 1.06389 D21 -1.05776 0.02341 0.00000 0.04185 0.04131 -1.01644 D22 1.05306 -0.01179 0.00000 0.01425 0.01401 1.06707 D23 -1.07959 -0.00350 0.00000 0.03395 0.03341 -1.04618 D24 3.12827 0.00098 0.00000 0.02891 0.02840 -3.12651 D25 -0.99879 0.00570 0.00000 0.01001 0.01080 -0.98799 D26 -3.13145 0.01399 0.00000 0.02972 0.03020 -3.10125 D27 1.07641 0.01847 0.00000 0.02467 0.02519 1.10160 D28 1.11510 0.02533 0.00000 0.01983 0.01892 1.13402 D29 -2.16612 0.01645 0.00000 0.01021 0.00969 -2.15644 D30 3.13241 0.00905 0.00000 -0.01786 -0.01887 3.11355 D31 -0.14881 0.00017 0.00000 -0.02749 -0.02810 -0.17691 D32 -0.90206 0.02021 0.00000 0.06626 0.06639 -0.83567 D33 2.09990 0.01133 0.00000 0.05663 0.05716 2.15706 D34 2.14954 -0.01690 0.00000 -0.03284 -0.03262 2.11692 D35 -1.14713 -0.02537 0.00000 -0.01326 -0.01238 -1.15951 D36 0.16283 -0.00045 0.00000 -0.01436 -0.01436 0.14847 D37 -3.13384 -0.00892 0.00000 0.00522 0.00588 -3.12796 D38 -2.14678 -0.01102 0.00000 -0.04597 -0.04612 -2.19290 D39 0.83973 -0.01949 0.00000 -0.02639 -0.02588 0.81386 D40 0.07053 -0.00113 0.00000 -0.05403 -0.05410 0.01643 D41 -2.93638 0.00761 0.00000 -0.04550 -0.04597 -2.98235 D42 3.04721 -0.00827 0.00000 -0.03072 -0.03046 3.01676 D43 0.04031 0.00047 0.00000 -0.02219 -0.02233 0.01798 Item Value Threshold Converged? Maximum Force 0.349947 0.000450 NO RMS Force 0.042412 0.000300 NO Maximum Displacement 0.196091 0.001800 NO RMS Displacement 0.043629 0.001200 NO Predicted change in Energy=-3.933567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803745 1.476185 -1.337575 2 1 0 2.918790 1.427908 -1.383805 3 1 0 1.397503 0.891015 -2.197418 4 6 0 1.382371 2.661727 -1.288577 5 1 0 2.245494 3.365030 -1.299109 6 1 0 0.731008 2.872363 -2.167798 7 6 0 0.250524 3.036835 0.462763 8 1 0 -0.115063 4.049152 0.439277 9 1 0 0.877272 2.877415 1.322859 10 6 0 1.200668 0.454758 0.477209 11 1 0 1.563315 -0.560402 0.458232 12 1 0 1.596151 0.973159 1.334746 13 6 0 -0.183946 0.653618 0.167114 14 1 0 -0.817864 -0.211388 0.070364 15 6 0 -0.694318 2.006001 0.167913 16 1 0 -1.754204 2.176413 0.085151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117047 0.000000 3 H 1.116596 1.806803 0.000000 4 C 1.259154 1.972805 1.990388 0.000000 5 H 1.940196 2.052546 2.765285 1.113430 0.000000 6 H 1.946625 2.736327 2.090654 1.114303 1.814114 7 C 2.844177 3.621893 3.605089 2.118721 2.681755 8 H 3.668676 4.404408 4.383360 2.674460 3.010355 9 H 3.146380 3.687126 4.075387 2.668566 2.997418 10 C 2.168053 2.713363 2.717111 2.832266 3.566041 11 H 2.725879 3.030478 3.030938 3.669632 4.354611 12 H 2.727164 3.057236 3.538699 3.127105 3.616612 13 C 2.625189 3.554132 2.854532 2.933410 3.924761 14 H 3.420968 4.331800 3.356483 3.865559 4.904119 15 C 2.964374 3.974490 3.348687 2.619920 3.555504 16 H 3.895314 4.955297 4.098247 3.458434 4.396199 6 7 8 9 10 6 H 0.000000 7 C 2.679135 0.000000 8 H 2.982869 1.076564 0.000000 9 H 3.493724 1.076101 1.771557 0.000000 10 C 3.614063 2.751382 3.827826 2.586305 0.000000 11 H 4.401436 3.829302 4.905639 3.610654 1.078157 12 H 4.077163 2.613394 3.632059 2.035466 1.077272 13 C 3.348400 2.440470 3.407120 2.721618 1.432781 14 H 4.113136 3.441857 4.333846 3.739376 2.164197 15 C 2.870136 1.429084 2.140943 2.136155 2.468398 16 H 3.425844 2.214012 2.513829 2.991319 3.442248 11 12 13 14 15 11 H 0.000000 12 H 1.766681 0.000000 13 C 2.147444 2.152723 0.000000 14 H 2.437677 2.971411 1.076777 0.000000 15 C 3.430396 2.770291 1.445483 2.222969 0.000000 16 H 4.316860 3.772822 2.188911 2.564867 1.076684 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 1.451386 -0.603877 -0.213846 2 1 0 2.278201 -1.020075 0.411414 3 1 0 1.561673 -1.012246 -1.247218 4 6 0 1.410170 0.653795 -0.168794 5 1 0 2.218921 1.029798 0.497741 6 1 0 1.553678 1.077591 -1.189320 7 6 0 -0.440324 1.367501 0.576373 8 1 0 -0.437837 2.443955 0.561228 9 1 0 -0.576649 1.000373 1.578683 10 6 0 -0.404711 -1.383613 0.590746 11 1 0 -0.382820 -2.461366 0.570907 12 1 0 -0.537998 -1.034601 1.601162 13 6 0 -1.161138 -0.732305 -0.437104 14 1 0 -1.775145 -1.336046 -1.083587 15 6 0 -1.194389 0.712768 -0.445875 16 1 0 -1.867986 1.227005 -1.110010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4092082 3.7506483 2.5431060 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 142.0023742148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997993 0.005346 0.004643 -0.062934 Ang= 7.26 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) = 0.210484302444 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0098 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 0.084100731 -0.221358198 -0.000083596 2 1 0.001351512 -0.021228232 0.017511099 3 1 -0.004345823 -0.021207693 0.016169695 4 6 -0.069874226 0.217514571 0.010676906 5 1 -0.011366695 0.022091983 0.018371499 6 1 -0.020346508 0.018646591 0.014970524 7 6 -0.025405850 -0.026789560 -0.042172664 8 1 -0.001912622 0.018508192 -0.010339403 9 1 0.025639788 -0.005322896 0.002481917 10 6 -0.039998830 0.007736149 -0.041448140 11 1 0.009179629 -0.014427543 -0.010913838 12 1 0.015159666 0.020791789 0.000685849 13 6 0.005844235 0.070523659 0.025957004 14 1 -0.009543585 -0.006573553 -0.012813166 15 6 0.050910261 -0.064015608 0.023344307 16 1 -0.009391683 0.005110348 -0.012397993 ------------------------------------------------------------------- Cartesian Forces: Max 0.221358198 RMS 0.052842626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.245284319 RMS 0.030364805 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 --- -0.10616 0.00049 0.00316 0.01051 0.01164 Eigenvalues --- 0.01581 0.01669 0.02153 0.02494 0.03219 Eigenvalues --- 0.03359 0.03633 0.03731 0.04042 0.04522 Eigenvalues --- 0.04635 0.04745 0.04905 0.05160 0.06646 Eigenvalues --- 0.06974 0.09056 0.09868 0.10122 0.10419 Eigenvalues --- 0.11762 0.17335 0.20121 0.31647 0.32285 Eigenvalues --- 0.33948 0.34566 0.34888 0.38749 0.39025 Eigenvalues --- 0.39157 0.39647 0.41723 0.42858 0.46768 Eigenvalues --- 0.52844 1.20115 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R13 R15 1 -0.65234 -0.58586 0.15121 0.14600 -0.13661 D32 D39 D33 D2 D38 1 -0.12778 0.11940 -0.10724 -0.10492 0.10081 RFO step: Lambda0=2.420822866D-02 Lambda=-1.06172629D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.04003528 RMS(Int)= 0.00225131 Iteration 2 RMS(Cart)= 0.00174931 RMS(Int)= 0.00128300 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00128300 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11091 0.00154 0.00000 -0.01366 -0.01366 2.09726 R2 2.11006 0.00024 0.00000 -0.01274 -0.01274 2.09732 R3 2.37946 0.24528 0.00000 0.08815 0.08817 2.46763 R4 4.09703 -0.04773 0.00000 0.07624 0.07632 4.17334 R5 2.10408 0.00497 0.00000 -0.01164 -0.01164 2.09243 R6 2.10573 0.00361 0.00000 -0.01130 -0.01130 2.09443 R7 4.00380 -0.04782 0.00000 0.12925 0.12919 4.13299 R8 2.03441 0.01828 0.00000 0.01915 0.01915 2.05356 R9 2.03354 0.01771 0.00000 0.01814 0.01814 2.05167 R10 2.70058 -0.00918 0.00000 -0.05632 -0.05632 2.64426 R11 2.03742 0.01686 0.00000 0.01877 0.01877 2.05619 R12 2.03575 0.01612 0.00000 0.01734 0.01734 2.05309 R13 2.70756 -0.01363 0.00000 -0.05955 -0.05957 2.64800 R14 2.03481 0.01205 0.00000 0.01832 0.01832 2.05314 R15 2.73157 -0.04955 0.00000 -0.03436 -0.03438 2.69719 R16 2.03464 0.01101 0.00000 0.01768 0.01768 2.05232 A1 1.88457 -0.00320 0.00000 0.03193 0.02733 1.91190 A2 1.95665 0.02826 0.00000 0.05218 0.05072 2.00737 A3 1.86706 -0.00804 0.00000 -0.06143 -0.06083 1.80623 A4 1.98411 0.01149 0.00000 0.03409 0.03245 2.01656 A5 1.87180 -0.00900 0.00000 -0.05772 -0.05735 1.81445 A6 1.89434 -0.02220 0.00000 -0.01028 -0.01010 1.88424 A7 1.91234 0.03480 0.00000 0.06827 0.06572 1.97807 A8 1.92079 0.01811 0.00000 0.05184 0.04909 1.96988 A9 1.95804 -0.03080 0.00000 -0.03266 -0.03235 1.92569 A10 1.90315 -0.00377 0.00000 0.03426 0.02813 1.93129 A11 1.88610 -0.01038 0.00000 -0.06403 -0.06282 1.82328 A12 1.88229 -0.00870 0.00000 -0.05963 -0.05874 1.82355 A13 1.90695 -0.02135 0.00000 -0.04469 -0.04472 1.86223 A14 1.90002 -0.00644 0.00000 -0.06693 -0.06736 1.83267 A15 1.62577 0.01783 0.00000 0.00527 0.00568 1.63145 A16 1.93320 0.00790 0.00000 0.02555 0.02166 1.95487 A17 2.03673 0.00726 0.00000 0.02701 0.02618 2.06291 A18 2.02987 -0.00794 0.00000 0.02931 0.02836 2.05823 A19 1.91272 -0.02073 0.00000 -0.04512 -0.04540 1.86732 A20 1.91504 -0.00778 0.00000 -0.06612 -0.06658 1.84846 A21 1.59306 0.01881 0.00000 0.01486 0.01517 1.60823 A22 1.92157 0.00893 0.00000 0.02625 0.02266 1.94423 A23 2.03972 0.00589 0.00000 0.02070 0.02026 2.05997 A24 2.04909 -0.00816 0.00000 0.02590 0.02547 2.07457 A25 2.06790 0.00023 0.00000 0.01664 0.01659 2.08448 A26 2.06116 0.01213 0.00000 0.01321 0.01306 2.07422 A27 2.14572 -0.01268 0.00000 -0.02662 -0.02672 2.11900 A28 2.02811 0.01728 0.00000 0.02195 0.02181 2.04993 A29 2.15619 -0.00968 0.00000 -0.00986 -0.00996 2.14624 A30 2.08933 -0.00804 0.00000 -0.00879 -0.00883 2.08050 D1 -0.00500 -0.00051 0.00000 -0.00301 -0.00373 -0.00872 D2 2.08753 0.02783 0.00000 0.11402 0.11660 2.20413 D3 -2.09986 0.00892 0.00000 0.05250 0.05357 -2.04629 D4 -2.14853 -0.02719 0.00000 -0.11262 -0.11524 -2.26377 D5 -0.05600 0.00115 0.00000 0.00441 0.00509 -0.05091 D6 2.03979 -0.01776 0.00000 -0.05711 -0.05794 1.98185 D7 2.05347 -0.00776 0.00000 -0.05423 -0.05595 1.99753 D8 -2.13719 0.02058 0.00000 0.06280 0.06438 -2.07280 D9 -0.04139 0.00167 0.00000 0.00128 0.00135 -0.04004 D10 -1.01546 0.00906 0.00000 0.02372 0.02240 -0.99306 D11 1.09643 0.00208 0.00000 -0.01408 -0.01377 1.08266 D12 -3.09575 -0.00058 0.00000 0.00514 0.00468 -3.09108 D13 1.00278 -0.00297 0.00000 0.00230 0.00193 1.00471 D14 3.11467 -0.00996 0.00000 -0.03550 -0.03424 3.08043 D15 -1.07751 -0.01261 0.00000 -0.01628 -0.01579 -1.09330 D16 -3.13005 -0.00762 0.00000 0.00258 0.00185 -3.12819 D17 -1.01816 -0.01461 0.00000 -0.03522 -0.03432 -1.05248 D18 1.07285 -0.01727 0.00000 -0.01600 -0.01587 1.05698 D19 -3.10604 0.00747 0.00000 -0.00008 0.00060 -3.10545 D20 1.06389 0.01478 0.00000 0.03702 0.03623 1.10012 D21 -1.01644 0.01752 0.00000 0.01994 0.01979 -0.99665 D22 1.06707 -0.00974 0.00000 -0.02192 -0.02093 1.04614 D23 -1.04618 -0.00244 0.00000 0.01518 0.01471 -1.03147 D24 -3.12651 0.00030 0.00000 -0.00190 -0.00174 -3.12825 D25 -0.98799 0.00494 0.00000 0.00400 0.00455 -0.98345 D26 -3.10125 0.01225 0.00000 0.04111 0.04018 -3.06106 D27 1.10160 0.01499 0.00000 0.02402 0.02374 1.12534 D28 1.13402 0.01661 0.00000 0.01293 0.01237 1.14639 D29 -2.15644 0.01271 0.00000 0.03799 0.03762 -2.11882 D30 3.11355 0.00420 0.00000 -0.02810 -0.02898 3.08456 D31 -0.17691 0.00031 0.00000 -0.00303 -0.00374 -0.18065 D32 -0.83567 0.01614 0.00000 0.07890 0.07947 -0.75620 D33 2.15706 0.01225 0.00000 0.10397 0.10471 2.26177 D34 2.11692 -0.01173 0.00000 -0.03886 -0.03882 2.07809 D35 -1.15951 -0.01534 0.00000 -0.01525 -0.01471 -1.17422 D36 0.14847 0.00011 0.00000 -0.00037 -0.00002 0.14846 D37 -3.12796 -0.00349 0.00000 0.02324 0.02410 -3.10385 D38 -2.19290 -0.01193 0.00000 -0.10022 -0.10101 -2.29391 D39 0.81386 -0.01553 0.00000 -0.07661 -0.07689 0.73697 D40 0.01643 -0.00070 0.00000 -0.00489 -0.00476 0.01166 D41 -2.98235 0.00330 0.00000 -0.02871 -0.02878 -3.01114 D42 3.01676 -0.00329 0.00000 0.02360 0.02351 3.04026 D43 0.01798 0.00071 0.00000 -0.00022 -0.00051 0.01746 Item Value Threshold Converged? Maximum Force 0.245284 0.000450 NO RMS Force 0.030365 0.000300 NO Maximum Displacement 0.154016 0.001800 NO RMS Displacement 0.039382 0.001200 NO Predicted change in Energy=-3.915723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831161 1.457812 -1.366529 2 1 0 2.935161 1.346406 -1.344808 3 1 0 1.410370 0.828325 -2.177982 4 6 0 1.399663 2.689679 -1.328371 5 1 0 2.213773 3.437984 -1.270874 6 1 0 0.706520 2.929147 -2.159387 7 6 0 0.219687 3.025880 0.482143 8 1 0 -0.138515 4.050787 0.435546 9 1 0 0.914493 2.874679 1.302585 10 6 0 1.175056 0.448825 0.485138 11 1 0 1.554027 -0.570278 0.443297 12 1 0 1.624317 1.005500 1.302845 13 6 0 -0.176954 0.661426 0.184478 14 1 0 -0.836284 -0.192682 0.057172 15 6 0 -0.681521 1.996550 0.188393 16 1 0 -1.749510 2.159747 0.077701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109820 0.000000 3 H 1.109853 1.813167 0.000000 4 C 1.305812 2.040198 2.046117 0.000000 5 H 2.019065 2.213722 2.877260 1.107268 0.000000 6 H 2.014514 2.852271 2.215673 1.108323 1.822137 7 C 2.910890 3.678612 3.650102 2.187084 2.686872 8 H 3.721642 4.464395 4.428751 2.707398 2.969959 9 H 3.157842 3.664343 4.067900 2.681705 2.937368 10 C 2.208438 2.693014 2.700297 2.891486 3.619058 11 H 2.732293 2.962859 2.974531 3.713484 4.409061 12 H 2.715314 2.973987 3.491894 3.132128 3.590051 13 C 2.659394 3.534568 2.851082 2.981315 3.942448 14 H 3.444752 4.307916 3.329538 3.902204 4.924256 15 C 3.003596 3.981681 3.367564 2.666894 3.548228 16 H 3.924247 4.962983 4.104343 3.489292 4.377232 6 7 8 9 10 6 H 0.000000 7 C 2.687759 0.000000 8 H 2.950566 1.086698 0.000000 9 H 3.468641 1.085699 1.801058 0.000000 10 C 3.655822 2.748446 3.834327 2.573108 0.000000 11 H 4.442771 3.835926 4.921281 3.607647 1.088090 12 H 4.065688 2.593930 3.624025 1.999420 1.086447 13 C 3.378874 2.415900 3.398864 2.709227 1.401259 14 H 4.127856 3.413916 4.317069 3.744994 2.154106 15 C 2.882441 1.399280 2.139119 2.135367 2.435239 16 H 3.410077 2.188949 2.509859 3.018009 3.412674 11 12 13 14 15 11 H 0.000000 12 H 1.796341 0.000000 13 C 2.140182 2.147955 0.000000 14 H 2.450562 3.006975 1.086473 0.000000 15 C 3.413394 2.746101 1.427291 2.198616 0.000000 16 H 4.301169 3.770407 2.174695 2.523555 1.086042 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 1.492066 -0.616150 -0.208882 2 1 0 2.249930 -1.080282 0.455892 3 1 0 1.562582 -1.064109 -1.221865 4 6 0 1.450032 0.688461 -0.171900 5 1 0 2.180775 1.131033 0.532505 6 1 0 1.544168 1.150985 -1.174691 7 6 0 -0.495668 1.365646 0.562270 8 1 0 -0.479318 2.451850 0.533844 9 1 0 -0.560628 0.986197 1.577426 10 6 0 -0.423269 -1.381788 0.580099 11 1 0 -0.365928 -2.468079 0.555084 12 1 0 -0.494668 -1.012016 1.599186 13 6 0 -1.155657 -0.737736 -0.426048 14 1 0 -1.754545 -1.329706 -1.112581 15 6 0 -1.203656 0.688706 -0.436975 16 1 0 -1.865453 1.191299 -1.136196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3977591 3.6753993 2.4916390 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 141.5580659160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001471 0.003559 -0.004662 Ang= 0.69 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) = 0.170310194026 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0080 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 0.049126916 -0.111598197 -0.007774656 2 1 -0.001262327 -0.014071338 0.017473954 3 1 -0.006026595 -0.015047926 0.014967779 4 6 -0.027885049 0.112439070 -0.006265118 5 1 -0.009784859 0.013080545 0.017604736 6 1 -0.016885525 0.011653013 0.014905748 7 6 -0.022156387 -0.008703835 -0.019751856 8 1 0.000090546 0.010403954 -0.007758538 9 1 0.020493665 -0.002262945 -0.004627619 10 6 -0.024141310 -0.005206901 -0.019479254 11 1 0.006239548 -0.007236004 -0.008245724 12 1 0.013088178 0.015170591 -0.005628966 13 6 0.002458237 0.036157121 0.020794522 14 1 -0.005045516 -0.003421452 -0.012593335 15 6 0.026557657 -0.035512282 0.019035539 16 1 -0.004867178 0.004156586 -0.012657211 ------------------------------------------------------------------- Cartesian Forces: Max 0.112439070 RMS 0.028219404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132197737 RMS 0.017080520 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 --- -0.10350 0.00047 0.00323 0.01051 0.01186 Eigenvalues --- 0.01644 0.01708 0.02149 0.02494 0.03221 Eigenvalues --- 0.03350 0.03617 0.03787 0.04146 0.04500 Eigenvalues --- 0.04658 0.04733 0.04869 0.05147 0.06556 Eigenvalues --- 0.06944 0.08635 0.09861 0.10084 0.10402 Eigenvalues --- 0.11597 0.17324 0.19904 0.31647 0.32283 Eigenvalues --- 0.34042 0.34564 0.34876 0.38746 0.39025 Eigenvalues --- 0.39157 0.39725 0.41723 0.42886 0.46758 Eigenvalues --- 0.53148 1.16737 Eigenvectors required to have negative eigenvalues: R7 R4 R15 R10 R13 1 0.63275 0.60605 0.15122 -0.14498 -0.14138 D32 D39 D2 D33 D4 1 0.13008 -0.12108 0.11233 0.10520 -0.10345 RFO step: Lambda0=6.714771652D-03 Lambda=-6.16911587D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.05284780 RMS(Int)= 0.00327842 Iteration 2 RMS(Cart)= 0.00246942 RMS(Int)= 0.00202116 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00202116 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00202116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09726 0.00050 0.00000 -0.01390 -0.01390 2.08335 R2 2.09732 -0.00012 0.00000 -0.01136 -0.01136 2.08596 R3 2.46763 0.13220 0.00000 0.07024 0.06980 2.53742 R4 4.17334 -0.02925 0.00000 0.02602 0.02606 4.19941 R5 2.09243 0.00256 0.00000 -0.00972 -0.00972 2.08271 R6 2.09443 0.00190 0.00000 -0.00853 -0.00853 2.08589 R7 4.13299 -0.02882 0.00000 0.03621 0.03588 4.16887 R8 2.05356 0.01012 0.00000 0.01379 0.01379 2.06735 R9 2.05167 0.00993 0.00000 0.01480 0.01480 2.06647 R10 2.64426 -0.00220 0.00000 -0.03316 -0.03289 2.61136 R11 2.05619 0.00927 0.00000 0.01247 0.01247 2.06866 R12 2.05309 0.00895 0.00000 0.01295 0.01295 2.06603 R13 2.64800 -0.00462 0.00000 -0.03810 -0.03793 2.61006 R14 2.05314 0.00723 0.00000 0.01493 0.01493 2.06807 R15 2.69719 -0.02150 0.00000 -0.00814 -0.00770 2.68949 R16 2.05232 0.00670 0.00000 0.01474 0.01474 2.06706 A1 1.91190 -0.00113 0.00000 0.03864 0.03029 1.94219 A2 2.00737 0.01718 0.00000 0.06274 0.06062 2.06799 A3 1.80623 -0.00870 0.00000 -0.08664 -0.08543 1.72079 A4 2.01656 0.00645 0.00000 0.03339 0.03063 2.04718 A5 1.81445 -0.00930 0.00000 -0.08247 -0.08163 1.73282 A6 1.88424 -0.00963 0.00000 0.00179 0.00148 1.88571 A7 1.97807 0.02080 0.00000 0.07169 0.06883 2.04690 A8 1.96988 0.01056 0.00000 0.05237 0.04907 2.01896 A9 1.92569 -0.01472 0.00000 -0.00692 -0.00720 1.91849 A10 1.93129 -0.00219 0.00000 0.03517 0.02491 1.95620 A11 1.82328 -0.00981 0.00000 -0.09019 -0.08867 1.73461 A12 1.82355 -0.00922 0.00000 -0.08741 -0.08617 1.73737 A13 1.86223 -0.01254 0.00000 -0.04077 -0.04082 1.82141 A14 1.83267 -0.00894 0.00000 -0.09886 -0.09926 1.73341 A15 1.63145 0.00948 0.00000 0.01354 0.01399 1.64544 A16 1.95487 0.00446 0.00000 0.02599 0.02050 1.97537 A17 2.06291 0.00539 0.00000 0.02702 0.02601 2.08892 A18 2.05823 -0.00221 0.00000 0.02995 0.02824 2.08647 A19 1.86732 -0.01199 0.00000 -0.04288 -0.04331 1.82401 A20 1.84846 -0.00984 0.00000 -0.10325 -0.10345 1.74501 A21 1.60823 0.00994 0.00000 0.01928 0.01957 1.62780 A22 1.94423 0.00517 0.00000 0.02972 0.02394 1.96817 A23 2.05997 0.00477 0.00000 0.02688 0.02609 2.08607 A24 2.07457 -0.00251 0.00000 0.02629 0.02471 2.09928 A25 2.08448 0.00045 0.00000 0.01268 0.01229 2.09678 A26 2.07422 0.00729 0.00000 0.01789 0.01755 2.09177 A27 2.11900 -0.00757 0.00000 -0.02552 -0.02597 2.09303 A28 2.04993 0.01082 0.00000 0.02999 0.02970 2.07963 A29 2.14624 -0.00649 0.00000 -0.01745 -0.01801 2.12822 A30 2.08050 -0.00416 0.00000 -0.00664 -0.00714 2.07337 D1 -0.00872 -0.00059 0.00000 0.00371 0.00322 -0.00551 D2 2.20413 0.02307 0.00000 0.15788 0.16100 2.36513 D3 -2.04629 0.00846 0.00000 0.07660 0.07797 -1.96832 D4 -2.26377 -0.02244 0.00000 -0.14945 -0.15258 -2.41635 D5 -0.05091 0.00122 0.00000 0.00471 0.00521 -0.04570 D6 1.98185 -0.01339 0.00000 -0.07657 -0.07783 1.90403 D7 1.99753 -0.00796 0.00000 -0.06684 -0.06869 1.92883 D8 -2.07280 0.01571 0.00000 0.08733 0.08909 -1.98371 D9 -0.04004 0.00110 0.00000 0.00605 0.00606 -0.03398 D10 -0.99306 0.00594 0.00000 0.01973 0.01699 -0.97608 D11 1.08266 0.00101 0.00000 -0.01941 -0.01957 1.06309 D12 -3.09108 -0.00023 0.00000 -0.00675 -0.00803 -3.09911 D13 1.00471 -0.00213 0.00000 -0.00205 -0.00217 1.00254 D14 3.08043 -0.00706 0.00000 -0.04119 -0.03873 3.04170 D15 -1.09330 -0.00830 0.00000 -0.02854 -0.02719 -1.12050 D16 -3.12819 -0.00461 0.00000 -0.00750 -0.00892 -3.13711 D17 -1.05248 -0.00954 0.00000 -0.04663 -0.04547 -1.09795 D18 1.05698 -0.01078 0.00000 -0.03398 -0.03394 1.02304 D19 -3.10545 0.00449 0.00000 0.00680 0.00804 -3.09740 D20 1.10012 0.00971 0.00000 0.04493 0.04389 1.14402 D21 -0.99665 0.01080 0.00000 0.03084 0.03076 -0.96589 D22 1.04614 -0.00656 0.00000 -0.02101 -0.01833 1.02781 D23 -1.03147 -0.00134 0.00000 0.01712 0.01752 -1.01395 D24 -3.12825 -0.00025 0.00000 0.00303 0.00439 -3.12386 D25 -0.98345 0.00378 0.00000 0.01362 0.01343 -0.97002 D26 -3.06106 0.00900 0.00000 0.05175 0.04928 -3.01179 D27 1.12534 0.01009 0.00000 0.03766 0.03615 1.16149 D28 1.14639 0.00634 0.00000 -0.01342 -0.01410 1.13230 D29 -2.11882 0.00771 0.00000 0.04200 0.04127 -2.07754 D30 3.08456 -0.00116 0.00000 -0.04556 -0.04634 3.03822 D31 -0.18065 0.00021 0.00000 0.00986 0.00903 -0.17162 D32 -0.75620 0.01172 0.00000 0.08583 0.08665 -0.66955 D33 2.26177 0.01309 0.00000 0.14125 0.14202 2.40379 D34 2.07809 -0.00654 0.00000 -0.03515 -0.03524 2.04285 D35 -1.17422 -0.00520 0.00000 0.01401 0.01459 -1.15963 D36 0.14846 0.00040 0.00000 -0.00317 -0.00284 0.14561 D37 -3.10385 0.00174 0.00000 0.04599 0.04698 -3.05688 D38 -2.29391 -0.01266 0.00000 -0.13781 -0.13906 -2.43297 D39 0.73697 -0.01132 0.00000 -0.08865 -0.08924 0.64773 D40 0.01166 -0.00032 0.00000 0.00019 0.00040 0.01207 D41 -3.01114 -0.00141 0.00000 -0.05214 -0.05230 -3.06344 D42 3.04026 0.00160 0.00000 0.05294 0.05264 3.09290 D43 0.01746 0.00051 0.00000 0.00062 -0.00007 0.01739 Item Value Threshold Converged? Maximum Force 0.132198 0.000450 NO RMS Force 0.017081 0.000300 NO Maximum Displacement 0.156099 0.001800 NO RMS Displacement 0.052565 0.001200 NO Predicted change in Energy=-3.179710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853833 1.444064 -1.370677 2 1 0 2.936201 1.264806 -1.262204 3 1 0 1.409631 0.770081 -2.123603 4 6 0 1.407953 2.710205 -1.338286 5 1 0 2.157275 3.506189 -1.198271 6 1 0 0.660977 2.974043 -2.106927 7 6 0 0.195734 3.034047 0.476211 8 1 0 -0.154906 4.066529 0.387544 9 1 0 0.973917 2.907311 1.233957 10 6 0 1.161247 0.422930 0.477544 11 1 0 1.557462 -0.594100 0.393841 12 1 0 1.682979 1.019618 1.230578 13 6 0 -0.171666 0.658824 0.203008 14 1 0 -0.855370 -0.179584 0.037846 15 6 0 -0.670965 1.991572 0.208533 16 1 0 -1.742857 2.153254 0.062251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102462 0.000000 3 H 1.103842 1.821312 0.000000 4 C 1.342747 2.104878 2.093038 0.000000 5 H 2.091449 2.373733 2.983538 1.102124 0.000000 6 H 2.075043 2.968450 2.327705 1.103808 1.829684 7 C 2.947597 3.696276 3.654876 2.206071 2.621917 8 H 3.742151 4.486230 4.429470 2.694556 2.859191 9 H 3.114395 3.574801 4.003849 2.616041 2.770329 10 C 2.222231 2.624108 2.635939 2.930825 3.647864 11 H 2.712098 2.845863 2.867118 3.733772 4.439253 12 H 2.641188 2.800829 3.374539 3.087521 3.508175 13 C 2.682487 3.488968 2.815315 3.013130 3.936374 14 H 3.458316 4.260564 3.271689 3.920109 4.918225 15 C 3.027915 3.962689 3.355559 2.689049 3.503157 16 H 3.936040 4.943390 4.077904 3.492750 4.316292 6 7 8 9 10 6 H 0.000000 7 C 2.625386 0.000000 8 H 2.842812 1.093997 0.000000 9 H 3.356172 1.093531 1.826046 0.000000 10 C 3.665779 2.783909 3.875071 2.603728 0.000000 11 H 4.448502 3.876150 4.965250 3.647766 1.094688 12 H 4.000400 2.615127 3.656801 2.016473 1.093298 13 C 3.374809 2.418948 3.412739 2.725969 1.381186 14 H 4.104232 3.409459 4.317686 3.782313 2.150140 15 C 2.846168 1.381874 2.145649 2.143761 2.426933 16 H 3.340276 2.169169 2.507593 3.053253 3.405922 11 12 13 14 15 11 H 0.000000 12 H 1.822078 0.000000 13 C 2.143856 2.150763 0.000000 14 H 2.473927 3.050231 1.094375 0.000000 15 C 3.418468 2.744143 1.423216 2.185647 0.000000 16 H 4.306972 3.792950 2.172964 2.496069 1.093842 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 1.502754 -0.642170 -0.218693 2 1 0 2.177864 -1.167112 0.477069 3 1 0 1.493979 -1.126664 -1.210487 4 6 0 1.469448 0.699828 -0.188658 5 1 0 2.122263 1.205094 0.541559 6 1 0 1.481402 1.200693 -1.172215 7 6 0 -0.493348 1.386726 0.547787 8 1 0 -0.437535 2.477850 0.491554 9 1 0 -0.441790 1.005263 1.571328 10 6 0 -0.434688 -1.396506 0.565915 11 1 0 -0.343344 -2.486423 0.520312 12 1 0 -0.388555 -1.010441 1.587740 13 6 0 -1.172271 -0.734487 -0.396050 14 1 0 -1.771670 -1.301108 -1.115299 15 6 0 -1.210905 0.688180 -0.404433 16 1 0 -1.858557 1.193422 -1.126768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3426055 3.6869427 2.4536534 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 141.3644076945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000707 -0.005719 0.002427 Ang= 0.72 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) = 0.138077629007 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024051621 -0.039178274 -0.011350675 2 1 -0.001930192 -0.007041553 0.014582904 3 1 -0.005893621 -0.009315066 0.011216882 4 6 -0.002753173 0.043384192 -0.013695774 5 1 -0.006721684 0.005453050 0.014344670 6 1 -0.011889982 0.005534708 0.012138872 7 6 -0.015803259 -0.001922467 -0.005199226 8 1 0.000448287 0.003895276 -0.004836130 9 1 0.013271425 -0.000749454 -0.008003879 10 6 -0.012422648 -0.008403741 -0.005382652 11 1 0.002803038 -0.002441057 -0.005218317 12 1 0.008933180 0.009529563 -0.008188055 13 6 -0.001740920 0.019098425 0.015879608 14 1 -0.001552489 -0.000609865 -0.010385255 15 6 0.012332015 -0.019451612 0.014912658 16 1 -0.001131598 0.002217873 -0.010815630 ------------------------------------------------------------------- Cartesian Forces: Max 0.043384192 RMS 0.013016122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052188182 RMS 0.007994927 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 --- -0.10094 0.00046 0.00314 0.01050 0.01203 Eigenvalues --- 0.01652 0.01764 0.02136 0.02485 0.03214 Eigenvalues --- 0.03316 0.03582 0.03760 0.04153 0.04458 Eigenvalues --- 0.04644 0.04728 0.04789 0.05085 0.06484 Eigenvalues --- 0.06932 0.08411 0.09827 0.10033 0.10328 Eigenvalues --- 0.11264 0.17296 0.19569 0.31647 0.32281 Eigenvalues --- 0.33943 0.34556 0.34807 0.38734 0.39019 Eigenvalues --- 0.39154 0.39665 0.41722 0.42806 0.46732 Eigenvalues --- 0.52962 1.15769 Eigenvectors required to have negative eigenvalues: R7 R4 R15 R10 R13 1 0.63792 0.60772 0.14750 -0.14391 -0.13801 D32 D39 D2 D4 D33 1 0.13221 -0.11948 0.11230 -0.10448 0.10076 RFO step: Lambda0=1.146400680D-03 Lambda=-3.28489171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.06178679 RMS(Int)= 0.00360241 Iteration 2 RMS(Cart)= 0.00275156 RMS(Int)= 0.00208599 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00208599 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00208599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08335 0.00068 0.00000 -0.00748 -0.00748 2.07587 R2 2.08596 0.00041 0.00000 -0.00578 -0.00578 2.08018 R3 2.53742 0.05219 0.00000 0.04390 0.04361 2.58104 R4 4.19941 -0.01464 0.00000 -0.02526 -0.02515 4.17425 R5 2.08271 0.00119 0.00000 -0.00632 -0.00632 2.07640 R6 2.08589 0.00092 0.00000 -0.00525 -0.00525 2.08065 R7 4.16887 -0.01411 0.00000 -0.02168 -0.02196 4.14691 R8 2.06735 0.00392 0.00000 0.00588 0.00588 2.07323 R9 2.06647 0.00398 0.00000 0.00826 0.00826 2.07473 R10 2.61136 -0.00076 0.00000 -0.01606 -0.01589 2.59548 R11 2.06866 0.00368 0.00000 0.00459 0.00459 2.07325 R12 2.06603 0.00382 0.00000 0.00739 0.00739 2.07342 R13 2.61006 -0.00059 0.00000 -0.01380 -0.01369 2.59637 R14 2.06807 0.00300 0.00000 0.00906 0.00906 2.07713 R15 2.68949 -0.01196 0.00000 -0.01556 -0.01528 2.67421 R16 2.06706 0.00288 0.00000 0.00961 0.00961 2.07667 A1 1.94219 -0.00018 0.00000 0.03774 0.02890 1.97109 A2 2.06799 0.00843 0.00000 0.04986 0.04722 2.11521 A3 1.72079 -0.00685 0.00000 -0.09367 -0.09215 1.62865 A4 2.04718 0.00312 0.00000 0.02555 0.02268 2.06986 A5 1.73282 -0.00712 0.00000 -0.08677 -0.08571 1.64711 A6 1.88571 -0.00321 0.00000 0.01000 0.00948 1.89519 A7 2.04690 0.01022 0.00000 0.05880 0.05528 2.10218 A8 2.01896 0.00544 0.00000 0.04221 0.03854 2.05750 A9 1.91849 -0.00607 0.00000 0.00094 0.00047 1.91896 A10 1.95620 -0.00125 0.00000 0.03140 0.02100 1.97720 A11 1.73461 -0.00711 0.00000 -0.09555 -0.09362 1.64099 A12 1.73737 -0.00724 0.00000 -0.09210 -0.09051 1.64686 A13 1.82141 -0.00657 0.00000 -0.03111 -0.03090 1.79051 A14 1.73341 -0.00870 0.00000 -0.12047 -0.12090 1.61250 A15 1.64544 0.00561 0.00000 0.03036 0.03032 1.67575 A16 1.97537 0.00217 0.00000 0.02216 0.01675 1.99212 A17 2.08892 0.00269 0.00000 0.01832 0.01747 2.10639 A18 2.08647 0.00005 0.00000 0.02271 0.02151 2.10797 A19 1.82401 -0.00620 0.00000 -0.03169 -0.03183 1.79217 A20 1.74501 -0.00907 0.00000 -0.12640 -0.12658 1.61843 A21 1.62780 0.00555 0.00000 0.03422 0.03391 1.66171 A22 1.96817 0.00256 0.00000 0.02733 0.02165 1.98982 A23 2.08607 0.00270 0.00000 0.02041 0.01967 2.10574 A24 2.09928 -0.00037 0.00000 0.01603 0.01480 2.11408 A25 2.09678 0.00066 0.00000 0.00239 0.00164 2.09841 A26 2.09177 0.00329 0.00000 0.01869 0.01783 2.10961 A27 2.09303 -0.00377 0.00000 -0.01719 -0.01794 2.07510 A28 2.07963 0.00496 0.00000 0.02610 0.02531 2.10494 A29 2.12822 -0.00298 0.00000 -0.01818 -0.01896 2.10926 A30 2.07337 -0.00179 0.00000 -0.00361 -0.00440 2.06897 D1 -0.00551 -0.00049 0.00000 0.00326 0.00287 -0.00264 D2 2.36513 0.01663 0.00000 0.17929 0.18179 2.54692 D3 -1.96832 0.00670 0.00000 0.08909 0.09031 -1.87801 D4 -2.41635 -0.01613 0.00000 -0.16841 -0.17090 -2.58725 D5 -0.04570 0.00100 0.00000 0.00762 0.00802 -0.03769 D6 1.90403 -0.00893 0.00000 -0.08259 -0.08346 1.82057 D7 1.92883 -0.00675 0.00000 -0.08060 -0.08218 1.84665 D8 -1.98371 0.01037 0.00000 0.09543 0.09673 -1.88698 D9 -0.03398 0.00044 0.00000 0.00522 0.00526 -0.02872 D10 -0.97608 0.00239 0.00000 -0.00461 -0.00769 -0.98377 D11 1.06309 -0.00031 0.00000 -0.03329 -0.03350 1.02958 D12 -3.09911 -0.00094 0.00000 -0.03062 -0.03212 -3.13123 D13 1.00254 -0.00113 0.00000 -0.00856 -0.00845 0.99409 D14 3.04170 -0.00383 0.00000 -0.03725 -0.03426 3.00744 D15 -1.12050 -0.00446 0.00000 -0.03458 -0.03288 -1.15337 D16 -3.13711 -0.00242 0.00000 -0.01850 -0.02008 3.12599 D17 -1.09795 -0.00513 0.00000 -0.04718 -0.04589 -1.14384 D18 1.02304 -0.00576 0.00000 -0.04452 -0.04450 0.97854 D19 -3.09740 0.00232 0.00000 0.01467 0.01606 -3.08134 D20 1.14402 0.00526 0.00000 0.04521 0.04395 1.18797 D21 -0.96589 0.00550 0.00000 0.03697 0.03693 -0.92896 D22 1.02781 -0.00290 0.00000 -0.00131 0.00168 1.02950 D23 -1.01395 0.00004 0.00000 0.02923 0.02957 -0.98438 D24 -3.12386 0.00028 0.00000 0.02099 0.02255 -3.10131 D25 -0.97002 0.00213 0.00000 0.01445 0.01416 -0.95587 D26 -3.01179 0.00507 0.00000 0.04499 0.04204 -2.96974 D27 1.16149 0.00531 0.00000 0.03675 0.03502 1.19651 D28 1.13230 0.00096 0.00000 -0.03072 -0.03169 1.10061 D29 -2.07754 0.00420 0.00000 0.04365 0.04263 -2.03491 D30 3.03822 -0.00253 0.00000 -0.04335 -0.04387 2.99435 D31 -0.17162 0.00071 0.00000 0.03102 0.03045 -0.14117 D32 -0.66955 0.00775 0.00000 0.08707 0.08759 -0.58196 D33 2.40379 0.01099 0.00000 0.16144 0.16191 2.56570 D34 2.04285 -0.00342 0.00000 -0.03419 -0.03402 2.00884 D35 -1.15963 -0.00015 0.00000 0.03893 0.03974 -1.11989 D36 0.14561 -0.00022 0.00000 -0.02318 -0.02309 0.12252 D37 -3.05688 0.00304 0.00000 0.04995 0.05066 -3.00621 D38 -2.43297 -0.01074 0.00000 -0.15849 -0.15944 -2.59240 D39 0.64773 -0.00748 0.00000 -0.08536 -0.08568 0.56205 D40 0.01207 -0.00017 0.00000 -0.00391 -0.00376 0.00831 D41 -3.06344 -0.00325 0.00000 -0.07530 -0.07578 -3.13921 D42 3.09290 0.00324 0.00000 0.06974 0.06970 -3.12059 D43 0.01739 0.00016 0.00000 -0.00165 -0.00232 0.01507 Item Value Threshold Converged? Maximum Force 0.052188 0.000450 NO RMS Force 0.007995 0.000300 NO Maximum Displacement 0.209754 0.001800 NO RMS Displacement 0.061747 0.001200 NO Predicted change in Energy=-2.009376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872691 1.437484 -1.357784 2 1 0 2.926076 1.202775 -1.152842 3 1 0 1.402355 0.726322 -2.054029 4 6 0 1.416558 2.724612 -1.330850 5 1 0 2.100423 3.552950 -1.099534 6 1 0 0.618667 3.003076 -2.036610 7 6 0 0.179597 3.043371 0.453507 8 1 0 -0.168611 4.075388 0.321831 9 1 0 1.041918 2.942747 1.125564 10 6 0 1.155338 0.398226 0.454584 11 1 0 1.557275 -0.614549 0.326530 12 1 0 1.752441 1.034713 1.119580 13 6 0 -0.174881 0.657602 0.228840 14 1 0 -0.873485 -0.167255 0.029511 15 6 0 -0.666834 1.984464 0.232866 16 1 0 -1.738080 2.147864 0.050180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098503 0.000000 3 H 1.100784 1.833268 0.000000 4 C 1.365826 2.150889 2.125172 0.000000 5 H 2.143304 2.491560 3.064015 1.098782 0.000000 6 H 2.117654 3.057166 2.407920 1.101031 1.837409 7 C 2.954017 3.675772 3.626512 2.194449 2.522138 8 H 3.734509 4.472545 4.396464 2.658704 2.727955 9 H 3.020433 3.430552 3.892591 2.494374 2.538472 10 C 2.208920 2.523218 2.542008 2.944160 3.641532 11 H 2.673432 2.713821 2.736603 3.730510 4.438099 12 H 2.512771 2.563117 3.207719 2.995528 3.374475 13 C 2.705207 3.438341 2.775588 3.039382 3.914668 14 H 3.470052 4.208516 3.212331 3.931638 4.894773 15 C 3.046070 3.929406 3.330819 2.708052 3.448645 16 H 3.940135 4.908646 4.038664 3.491650 4.246200 6 7 8 9 10 6 H 0.000000 7 C 2.528851 0.000000 8 H 2.707749 1.097108 0.000000 9 H 3.190944 1.097900 1.842348 0.000000 10 C 3.644078 2.819373 3.910497 2.633944 0.000000 11 H 4.421835 3.910818 4.997421 3.682173 1.097117 12 H 3.888629 2.636703 3.684095 2.036043 1.097209 13 C 3.356074 2.422401 3.419057 2.739817 1.373942 14 H 4.067723 3.405419 4.310722 3.813425 2.148623 15 C 2.800108 1.373467 2.151303 2.152917 2.426030 16 H 3.261953 2.154551 2.500475 3.084911 3.405384 11 12 13 14 15 11 H 0.000000 12 H 1.840403 0.000000 13 C 2.151342 2.156432 0.000000 14 H 2.489354 3.086821 1.099168 0.000000 15 C 3.422032 2.746121 1.415132 2.171164 0.000000 16 H 4.308904 3.816603 2.167116 2.471381 1.098927 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 1.495970 -0.668566 -0.237792 2 1 0 2.086510 -1.243617 0.488354 3 1 0 1.393697 -1.178945 -1.207729 4 6 0 1.478842 0.696921 -0.212626 5 1 0 2.058004 1.247208 0.541747 6 1 0 1.399262 1.228724 -1.173418 7 6 0 -0.459002 1.407746 0.532423 8 1 0 -0.364737 2.497098 0.442576 9 1 0 -0.264321 1.021939 1.541698 10 6 0 -0.430429 -1.411443 0.547353 11 1 0 -0.318866 -2.500043 0.468822 12 1 0 -0.234573 -1.013865 1.551065 13 6 0 -1.206354 -0.720220 -0.351462 14 1 0 -1.815341 -1.262362 -1.088610 15 6 0 -1.225368 0.694774 -0.356829 16 1 0 -1.861585 1.208586 -1.090903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3226597 3.7353700 2.4323778 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 141.5135223313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000126 -0.011801 0.005203 Ang= -1.48 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) = 0.117850306979 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008282011 -0.001153823 -0.011263331 2 1 -0.001589399 -0.001627613 0.009362229 3 1 -0.003869560 -0.004459814 0.006493239 4 6 0.008156467 0.005723066 -0.014486310 5 1 -0.002835104 0.000680327 0.009102951 6 1 -0.006596825 0.001701589 0.007340945 7 6 -0.009277680 0.000167171 0.002139503 8 1 -0.000121196 0.000742528 -0.002036186 9 1 0.006281782 0.000015786 -0.006264176 10 6 -0.007837869 -0.005773009 0.001028294 11 1 0.000372481 -0.000618050 -0.002285525 12 1 0.004555695 0.004315730 -0.006145498 13 6 0.000711455 0.004518060 0.010843413 14 1 0.000070865 0.000492966 -0.006827636 15 6 0.003184981 -0.005354878 0.010439155 16 1 0.000511897 0.000629964 -0.007441068 ------------------------------------------------------------------- Cartesian Forces: Max 0.014486310 RMS 0.005790489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009216843 RMS 0.002848626 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 --- -0.10369 0.00048 0.00291 0.01050 0.01200 Eigenvalues --- 0.01649 0.01793 0.02112 0.02471 0.03203 Eigenvalues --- 0.03264 0.03532 0.03675 0.04056 0.04402 Eigenvalues --- 0.04608 0.04703 0.04741 0.05028 0.06357 Eigenvalues --- 0.06905 0.08280 0.09746 0.09959 0.10135 Eigenvalues --- 0.10856 0.17240 0.19133 0.31646 0.32279 Eigenvalues --- 0.33908 0.34548 0.34769 0.38711 0.39010 Eigenvalues --- 0.39149 0.39633 0.41720 0.42790 0.46688 Eigenvalues --- 0.52814 1.15693 Eigenvectors required to have negative eigenvalues: R7 R4 R15 R10 D32 1 -0.63136 -0.59895 -0.14749 0.14337 -0.13923 R13 D2 D39 D4 D33 1 0.13782 -0.13202 0.12565 0.12349 -0.11668 RFO step: Lambda0=1.067969632D-04 Lambda=-1.16153923D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06116478 RMS(Int)= 0.00241603 Iteration 2 RMS(Cart)= 0.00218719 RMS(Int)= 0.00114329 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00114328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07587 0.00057 0.00000 -0.00015 -0.00015 2.07572 R2 2.08018 0.00043 0.00000 -0.00210 -0.00210 2.07808 R3 2.58104 0.00749 0.00000 0.02019 0.02030 2.60133 R4 4.17425 -0.00278 0.00000 -0.09373 -0.09357 4.08069 R5 2.07640 0.00066 0.00000 0.00010 0.00010 2.07650 R6 2.08065 0.00051 0.00000 -0.00128 -0.00128 2.07937 R7 4.14691 -0.00202 0.00000 -0.09094 -0.09103 4.05588 R8 2.07323 0.00098 0.00000 0.00183 0.00183 2.07506 R9 2.07473 0.00110 0.00000 0.00473 0.00473 2.07946 R10 2.59548 -0.00081 0.00000 0.00538 0.00542 2.60090 R11 2.07325 0.00097 0.00000 0.00100 0.00100 2.07425 R12 2.07342 0.00126 0.00000 0.00459 0.00459 2.07801 R13 2.59637 -0.00207 0.00000 0.00183 0.00167 2.59805 R14 2.07713 0.00082 0.00000 0.00413 0.00413 2.08125 R15 2.67421 -0.00322 0.00000 -0.02136 -0.02147 2.65274 R16 2.07667 0.00083 0.00000 0.00445 0.00445 2.08112 A1 1.97109 0.00045 0.00000 0.03208 0.02686 1.99795 A2 2.11521 0.00230 0.00000 0.01368 0.01233 2.12754 A3 1.62865 -0.00385 0.00000 -0.07566 -0.07495 1.55370 A4 2.06986 0.00144 0.00000 0.01748 0.01637 2.08624 A5 1.64711 -0.00438 0.00000 -0.06787 -0.06708 1.58003 A6 1.89519 -0.00008 0.00000 0.02042 0.01978 1.91497 A7 2.10218 0.00315 0.00000 0.02032 0.01809 2.12028 A8 2.05750 0.00228 0.00000 0.02337 0.02161 2.07910 A9 1.91896 -0.00167 0.00000 0.00153 0.00085 1.91980 A10 1.97720 -0.00019 0.00000 0.02876 0.02379 2.00099 A11 1.64099 -0.00385 0.00000 -0.06857 -0.06758 1.57341 A12 1.64686 -0.00419 0.00000 -0.06377 -0.06284 1.58403 A13 1.79051 -0.00245 0.00000 -0.00959 -0.00907 1.78144 A14 1.61250 -0.00557 0.00000 -0.10093 -0.10126 1.51124 A15 1.67575 0.00275 0.00000 0.04952 0.04894 1.72469 A16 1.99212 0.00071 0.00000 0.01328 0.01127 2.00338 A17 2.10639 0.00083 0.00000 -0.00009 -0.00058 2.10581 A18 2.10797 0.00050 0.00000 0.00999 0.01091 2.11888 A19 1.79217 -0.00234 0.00000 -0.00766 -0.00735 1.78482 A20 1.61843 -0.00583 0.00000 -0.11287 -0.11280 1.50563 A21 1.66171 0.00290 0.00000 0.05121 0.05022 1.71193 A22 1.98982 0.00091 0.00000 0.01641 0.01406 2.00388 A23 2.10574 0.00075 0.00000 0.00239 0.00190 2.10764 A24 2.11408 0.00033 0.00000 0.00708 0.00785 2.12193 A25 2.09841 0.00059 0.00000 -0.00732 -0.00832 2.09009 A26 2.10961 0.00059 0.00000 0.01216 0.01057 2.12017 A27 2.07510 -0.00121 0.00000 -0.00585 -0.00685 2.06824 A28 2.10494 0.00109 0.00000 0.01609 0.01466 2.11959 A29 2.10926 -0.00058 0.00000 -0.01794 -0.01900 2.09026 A30 2.06897 -0.00053 0.00000 0.00138 0.00016 2.06913 D1 -0.00264 -0.00031 0.00000 0.00331 0.00311 0.00047 D2 2.54692 0.00922 0.00000 0.14547 0.14641 2.69333 D3 -1.87801 0.00409 0.00000 0.07918 0.07959 -1.79841 D4 -2.58725 -0.00886 0.00000 -0.13381 -0.13476 -2.72201 D5 -0.03769 0.00066 0.00000 0.00834 0.00854 -0.02915 D6 1.82057 -0.00446 0.00000 -0.05795 -0.05828 1.76229 D7 1.84665 -0.00409 0.00000 -0.07161 -0.07228 1.77437 D8 -1.88698 0.00544 0.00000 0.07055 0.07102 -1.81596 D9 -0.02872 0.00031 0.00000 0.00426 0.00421 -0.02452 D10 -0.98377 -0.00009 0.00000 -0.04374 -0.04549 -1.02926 D11 1.02958 -0.00110 0.00000 -0.05860 -0.05879 0.97080 D12 -3.13123 -0.00123 0.00000 -0.06110 -0.06262 3.08934 D13 0.99409 -0.00048 0.00000 -0.02613 -0.02549 0.96860 D14 3.00744 -0.00148 0.00000 -0.04099 -0.03878 2.96865 D15 -1.15337 -0.00162 0.00000 -0.04348 -0.04261 -1.19598 D16 3.12599 -0.00086 0.00000 -0.03101 -0.03158 3.09441 D17 -1.14384 -0.00187 0.00000 -0.04587 -0.04488 -1.18872 D18 0.97854 -0.00201 0.00000 -0.04837 -0.04871 0.92983 D19 -3.08134 0.00089 0.00000 0.02722 0.02762 -3.05372 D20 1.18797 0.00201 0.00000 0.04187 0.04088 1.22885 D21 -0.92896 0.00203 0.00000 0.04117 0.04136 -0.88760 D22 1.02950 -0.00018 0.00000 0.03754 0.03876 1.06826 D23 -0.98438 0.00094 0.00000 0.05219 0.05202 -0.93236 D24 -3.10131 0.00095 0.00000 0.05149 0.05251 -3.04881 D25 -0.95587 0.00091 0.00000 0.02339 0.02305 -0.93281 D26 -2.96974 0.00203 0.00000 0.03804 0.03631 -2.93343 D27 1.19651 0.00204 0.00000 0.03735 0.03680 1.23331 D28 1.10061 -0.00106 0.00000 -0.04689 -0.04773 1.05288 D29 -2.03491 0.00208 0.00000 0.04697 0.04601 -1.98891 D30 2.99435 -0.00194 0.00000 -0.02573 -0.02600 2.96836 D31 -0.14117 0.00120 0.00000 0.06813 0.06774 -0.07343 D32 -0.58196 0.00373 0.00000 0.03987 0.03991 -0.54205 D33 2.56570 0.00686 0.00000 0.13374 0.13365 2.69935 D34 2.00884 -0.00162 0.00000 -0.02895 -0.02860 1.98024 D35 -1.11989 0.00150 0.00000 0.06320 0.06388 -1.05601 D36 0.12252 -0.00093 0.00000 -0.05391 -0.05385 0.06868 D37 -3.00621 0.00219 0.00000 0.03824 0.03864 -2.96757 D38 -2.59240 -0.00664 0.00000 -0.12926 -0.12962 -2.72202 D39 0.56205 -0.00352 0.00000 -0.03710 -0.03713 0.52492 D40 0.00831 -0.00006 0.00000 -0.00740 -0.00738 0.00093 D41 -3.13921 -0.00312 0.00000 -0.09919 -0.10008 3.04389 D42 -3.12059 0.00300 0.00000 0.08356 0.08399 -3.03660 D43 0.01507 -0.00006 0.00000 -0.00824 -0.00871 0.00636 Item Value Threshold Converged? Maximum Force 0.009217 0.000450 NO RMS Force 0.002849 0.000300 NO Maximum Displacement 0.232832 0.001800 NO RMS Displacement 0.061011 0.001200 NO Predicted change in Energy=-7.138580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878287 1.437092 -1.328219 2 1 0 2.905118 1.179941 -1.034920 3 1 0 1.394569 0.700824 -1.986406 4 6 0 1.419806 2.734928 -1.309400 5 1 0 2.066380 3.567516 -0.999270 6 1 0 0.592266 3.020282 -1.976128 7 6 0 0.178520 3.049922 0.412954 8 1 0 -0.183933 4.073662 0.250614 9 1 0 1.100405 2.976061 1.009245 10 6 0 1.156594 0.384058 0.413424 11 1 0 1.544879 -0.629607 0.250495 12 1 0 1.816436 1.042829 0.996371 13 6 0 -0.182532 0.656637 0.263117 14 1 0 -0.885154 -0.161562 0.039849 15 6 0 -0.666893 1.974195 0.263312 16 1 0 -1.733303 2.143010 0.046307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098423 0.000000 3 H 1.099674 1.848415 0.000000 4 C 1.376567 2.167827 2.143957 0.000000 5 H 2.163861 2.530863 3.105429 1.098836 0.000000 6 H 2.140123 3.101937 2.454318 1.100353 1.851143 7 C 2.919266 3.609365 3.571270 2.146280 2.413773 8 H 3.700941 4.423625 4.344187 2.607266 2.623414 9 H 2.904697 3.265218 3.773216 2.352929 2.305875 10 C 2.159408 2.405924 2.432316 2.926430 3.599697 11 H 2.621973 2.603269 2.606984 3.710662 4.410184 12 H 2.358598 2.308717 3.031814 2.887403 3.227864 13 C 2.718167 3.390034 2.747645 3.059344 3.889016 14 H 3.473314 4.161841 3.169630 3.939920 4.867992 15 C 3.049490 3.882719 3.306407 2.721479 3.406400 16 H 3.928259 4.859167 3.999425 3.482873 4.190470 6 7 8 9 10 6 H 0.000000 7 C 2.424825 0.000000 8 H 2.582726 1.098075 0.000000 9 H 3.028632 1.100405 1.851965 0.000000 10 C 3.602513 2.839623 3.928956 2.660195 0.000000 11 H 4.380298 3.928393 5.010941 3.711348 1.097647 12 H 3.774210 2.655480 3.707234 2.061615 1.099635 13 C 3.346841 2.425000 3.417048 2.753609 1.374827 14 H 4.046117 3.403563 4.298052 3.837558 2.146158 15 C 2.773962 1.376337 2.154338 2.164138 2.424081 16 H 3.204390 2.147554 2.483889 3.106626 3.402967 11 12 13 14 15 11 H 0.000000 12 H 1.851247 0.000000 13 C 2.153725 2.163950 0.000000 14 H 2.483646 3.108711 1.101352 0.000000 15 C 3.416414 2.751680 1.403768 2.158479 0.000000 16 H 4.298322 3.835840 2.158981 2.455697 1.101281 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 1.444430 -0.737979 -0.257431 2 1 0 1.948848 -1.350165 0.502387 3 1 0 1.250083 -1.258522 -1.206403 4 6 0 1.498228 0.637378 -0.236590 5 1 0 2.050686 1.178303 0.544199 6 1 0 1.372796 1.192566 -1.178296 7 6 0 -0.349402 1.432905 0.511689 8 1 0 -0.201844 2.513685 0.385554 9 1 0 -0.046306 1.037329 1.492782 10 6 0 -0.456389 -1.404688 0.520660 11 1 0 -0.387637 -2.493782 0.402439 12 1 0 -0.111014 -1.023270 1.492480 13 6 0 -1.272300 -0.658826 -0.296731 14 1 0 -1.913557 -1.163449 -1.036407 15 6 0 -1.220391 0.743974 -0.301364 16 1 0 -1.827109 1.290723 -1.040133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3567424 3.8174164 2.4331520 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 141.9967744583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999626 -0.000763 -0.014522 0.023156 Ang= -3.13 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) = 0.111592237478 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001583238 0.007227124 -0.008162880 2 1 0.000040458 0.001359141 0.002145916 3 1 -0.000865266 -0.001008627 0.001152628 4 6 0.006738067 -0.005155721 -0.010332834 5 1 0.000300424 -0.000885654 0.002208311 6 1 -0.001567634 0.000574160 0.001983996 7 6 -0.005432943 -0.002020685 0.004395457 8 1 -0.000332346 -0.000077741 -0.000265076 9 1 0.000512138 0.000335688 -0.000437110 10 6 -0.004553442 -0.001978518 0.003644649 11 1 -0.000270793 -0.000371310 -0.000275008 12 1 0.000713501 0.000176206 -0.000001396 13 6 0.002582868 -0.003395544 0.004690614 14 1 -0.000057684 0.000462379 -0.002719720 15 6 0.000223040 0.005131725 0.005067128 16 1 0.000386373 -0.000372623 -0.003094674 ------------------------------------------------------------------- Cartesian Forces: Max 0.010332834 RMS 0.003305040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006839973 RMS 0.001386215 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 --- -0.09843 0.00047 0.00266 0.01046 0.01186 Eigenvalues --- 0.01646 0.01688 0.02085 0.02453 0.03134 Eigenvalues --- 0.03226 0.03445 0.03608 0.04062 0.04331 Eigenvalues --- 0.04559 0.04682 0.04816 0.05668 0.06239 Eigenvalues --- 0.06889 0.08452 0.09628 0.09797 0.09903 Eigenvalues --- 0.10530 0.17168 0.18808 0.31645 0.32278 Eigenvalues --- 0.33896 0.34541 0.34747 0.38685 0.39003 Eigenvalues --- 0.39145 0.39611 0.41719 0.42782 0.46645 Eigenvalues --- 0.52681 1.15694 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D33 1 0.60240 0.56916 0.17790 -0.16511 0.16050 D32 D38 R15 R10 D39 1 0.15397 -0.14688 0.14218 -0.13983 -0.13888 RFO step: Lambda0=1.191516400D-03 Lambda=-7.28801007D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01944451 RMS(Int)= 0.00039735 Iteration 2 RMS(Cart)= 0.00035902 RMS(Int)= 0.00017216 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07572 0.00029 0.00000 0.00266 0.00266 2.07838 R2 2.07808 0.00037 0.00000 -0.00004 -0.00004 2.07804 R3 2.60133 -0.00501 0.00000 0.00240 0.00237 2.60370 R4 4.08069 0.00653 0.00000 -0.03486 -0.03486 4.04583 R5 2.07650 0.00013 0.00000 0.00398 0.00398 2.08048 R6 2.07937 0.00013 0.00000 0.00054 0.00054 2.07991 R7 4.05588 0.00684 0.00000 -0.09402 -0.09404 3.96184 R8 2.07506 0.00008 0.00000 0.00198 0.00198 2.07704 R9 2.07946 0.00017 0.00000 0.00181 0.00181 2.08127 R10 2.60090 -0.00302 0.00000 0.01308 0.01312 2.61402 R11 2.07425 0.00029 0.00000 0.00142 0.00142 2.07567 R12 2.07801 0.00053 0.00000 0.00194 0.00194 2.07995 R13 2.59805 -0.00204 0.00000 0.01274 0.01273 2.61078 R14 2.08125 0.00024 0.00000 0.00047 0.00047 2.08172 R15 2.65274 0.00240 0.00000 -0.01829 -0.01826 2.63447 R16 2.08112 0.00018 0.00000 0.00034 0.00034 2.08146 A1 1.99795 0.00058 0.00000 0.01491 0.01480 2.01274 A2 2.12754 -0.00076 0.00000 -0.02110 -0.02111 2.10643 A3 1.55370 -0.00006 0.00000 0.01878 0.01884 1.57254 A4 2.08624 0.00066 0.00000 0.00131 0.00133 2.08757 A5 1.58003 -0.00091 0.00000 0.00449 0.00457 1.58460 A6 1.91497 -0.00017 0.00000 -0.00714 -0.00731 1.90766 A7 2.12028 -0.00059 0.00000 -0.01966 -0.01970 2.10058 A8 2.07910 0.00111 0.00000 0.00860 0.00857 2.08767 A9 1.91980 -0.00009 0.00000 0.01447 0.01429 1.93410 A10 2.00099 0.00026 0.00000 0.00444 0.00441 2.00540 A11 1.57341 -0.00036 0.00000 0.00289 0.00312 1.57653 A12 1.58403 -0.00136 0.00000 -0.00157 -0.00161 1.58242 A13 1.78144 -0.00065 0.00000 -0.00210 -0.00193 1.77951 A14 1.51124 0.00007 0.00000 0.02678 0.02670 1.53794 A15 1.72469 0.00030 0.00000 0.01961 0.01969 1.74438 A16 2.00338 0.00001 0.00000 0.00015 -0.00009 2.00329 A17 2.10581 -0.00007 0.00000 -0.01298 -0.01323 2.09258 A18 2.11888 0.00015 0.00000 -0.00246 -0.00309 2.11579 A19 1.78482 -0.00063 0.00000 -0.00448 -0.00435 1.78048 A20 1.50563 0.00024 0.00000 0.02261 0.02265 1.52828 A21 1.71193 0.00029 0.00000 0.01864 0.01861 1.73054 A22 2.00388 0.00001 0.00000 0.00127 0.00111 2.00499 A23 2.10764 0.00002 0.00000 -0.01028 -0.01043 2.09721 A24 2.12193 0.00000 0.00000 -0.00316 -0.00364 2.11829 A25 2.09009 0.00056 0.00000 -0.00623 -0.00656 2.08353 A26 2.12017 -0.00033 0.00000 -0.00202 -0.00222 2.11795 A27 2.06824 -0.00036 0.00000 0.00423 0.00388 2.07212 A28 2.11959 -0.00023 0.00000 -0.00248 -0.00284 2.11676 A29 2.09026 0.00050 0.00000 -0.00923 -0.00975 2.08050 A30 2.06913 -0.00040 0.00000 0.00673 0.00613 2.07526 D1 0.00047 -0.00022 0.00000 0.01746 0.01741 0.01788 D2 2.69333 0.00182 0.00000 0.00181 0.00183 2.69516 D3 -1.79841 0.00062 0.00000 0.01358 0.01368 -1.78474 D4 -2.72201 -0.00172 0.00000 0.02751 0.02741 -2.69460 D5 -0.02915 0.00033 0.00000 0.01186 0.01184 -0.01731 D6 1.76229 -0.00088 0.00000 0.02362 0.02368 1.78597 D7 1.77437 -0.00079 0.00000 0.02596 0.02588 1.80025 D8 -1.81596 0.00125 0.00000 0.01031 0.01030 -1.80566 D9 -0.02452 0.00004 0.00000 0.02207 0.02215 -0.00237 D10 -1.02926 -0.00086 0.00000 -0.05150 -0.05152 -1.08078 D11 0.97080 -0.00082 0.00000 -0.04559 -0.04575 0.92504 D12 3.08934 -0.00079 0.00000 -0.04573 -0.04562 3.04372 D13 0.96860 -0.00027 0.00000 -0.03660 -0.03657 0.93203 D14 2.96865 -0.00022 0.00000 -0.03070 -0.03080 2.93786 D15 -1.19598 -0.00019 0.00000 -0.03083 -0.03066 -1.22665 D16 3.09441 0.00002 0.00000 -0.03493 -0.03489 3.05952 D17 -1.18872 0.00007 0.00000 -0.02902 -0.02912 -1.21784 D18 0.92983 0.00010 0.00000 -0.02916 -0.02899 0.90084 D19 -3.05372 -0.00016 0.00000 -0.00154 -0.00157 -3.05529 D20 1.22885 -0.00016 0.00000 -0.00720 -0.00707 1.22177 D21 -0.88760 -0.00033 0.00000 -0.00907 -0.00926 -0.89686 D22 1.06826 0.00067 0.00000 0.01509 0.01505 1.08331 D23 -0.93236 0.00067 0.00000 0.00943 0.00955 -0.92281 D24 -3.04881 0.00050 0.00000 0.00755 0.00736 -3.04145 D25 -0.93281 0.00044 0.00000 0.01061 0.01061 -0.92220 D26 -2.93343 0.00043 0.00000 0.00495 0.00511 -2.92833 D27 1.23331 0.00026 0.00000 0.00308 0.00292 1.23623 D28 1.05288 0.00006 0.00000 -0.01546 -0.01543 1.03745 D29 -1.98891 0.00163 0.00000 0.04309 0.04292 -1.94599 D30 2.96836 -0.00055 0.00000 -0.00949 -0.00950 2.95885 D31 -0.07343 0.00102 0.00000 0.04906 0.04884 -0.02459 D32 -0.54205 -0.00024 0.00000 -0.05879 -0.05865 -0.60070 D33 2.69935 0.00133 0.00000 -0.00024 -0.00031 2.69904 D34 1.98024 -0.00156 0.00000 -0.02397 -0.02391 1.95632 D35 -1.05601 -0.00010 0.00000 0.02097 0.02095 -1.03506 D36 0.06868 -0.00100 0.00000 -0.02750 -0.02738 0.04129 D37 -2.96757 0.00046 0.00000 0.01744 0.01748 -2.95009 D38 -2.72202 -0.00109 0.00000 0.01381 0.01378 -2.70824 D39 0.52492 0.00037 0.00000 0.05875 0.05865 0.58356 D40 0.00093 -0.00001 0.00000 0.00697 0.00699 0.00792 D41 3.04389 -0.00151 0.00000 -0.05177 -0.05206 2.99183 D42 -3.03660 0.00138 0.00000 0.05198 0.05218 -2.98441 D43 0.00636 -0.00012 0.00000 -0.00677 -0.00687 -0.00051 Item Value Threshold Converged? Maximum Force 0.006840 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.070554 0.001800 NO RMS Displacement 0.019432 0.001200 NO Predicted change in Energy= 2.245163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878419 1.436432 -1.318281 2 1 0 2.914330 1.217277 -1.020820 3 1 0 1.413838 0.695655 -1.985101 4 6 0 1.398616 2.727818 -1.295996 5 1 0 2.054003 3.559721 -0.995199 6 1 0 0.565603 3.010040 -1.957699 7 6 0 0.197778 3.047401 0.392563 8 1 0 -0.173097 4.067323 0.218535 9 1 0 1.109422 2.986364 1.007526 10 6 0 1.158022 0.384091 0.401405 11 1 0 1.531334 -0.632887 0.220099 12 1 0 1.820513 1.019014 1.009221 13 6 0 -0.190073 0.660685 0.279527 14 1 0 -0.889482 -0.155373 0.037869 15 6 0 -0.664418 1.971609 0.279645 16 1 0 -1.723361 2.154620 0.038051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099829 0.000000 3 H 1.099652 1.858333 0.000000 4 C 1.377819 2.157509 2.145876 0.000000 5 H 2.154894 2.495569 3.097191 1.100942 0.000000 6 H 2.146761 3.099719 2.465083 1.100641 1.855772 7 C 2.889077 3.567445 3.558483 2.096515 2.373590 8 H 3.673161 4.380750 4.329263 2.560929 2.586655 9 H 2.898797 3.240609 3.780983 2.335956 2.287330 10 C 2.140961 2.408639 2.420315 2.903810 3.583003 11 H 2.601762 2.622149 2.577157 3.689241 4.396373 12 H 2.365345 2.314479 3.039064 2.900351 3.244597 13 C 2.726433 3.411453 2.775301 3.046185 3.881393 14 H 3.469044 4.180189 3.181500 3.915019 4.851109 15 C 3.050541 3.881709 3.328104 2.703813 3.396636 16 H 3.915131 4.848505 4.007959 3.443105 4.160576 6 7 8 9 10 6 H 0.000000 7 C 2.379164 0.000000 8 H 2.529727 1.099125 0.000000 9 H 3.014773 1.101362 1.853600 0.000000 10 C 3.579377 2.831142 3.920652 2.672371 0.000000 11 H 4.352741 3.918244 4.999706 3.727872 1.098398 12 H 3.787030 2.669810 3.727177 2.091918 1.100664 13 C 3.331020 2.420664 3.407226 2.761784 1.381564 14 H 4.014897 3.400839 4.286841 3.847904 2.148361 15 C 2.756265 1.383279 2.153404 2.169342 2.419985 16 H 3.155014 2.147909 2.468668 3.107465 3.401348 11 12 13 14 15 11 H 0.000000 12 H 1.853406 0.000000 13 C 2.154090 2.168711 0.000000 14 H 2.474183 3.109145 1.101601 0.000000 15 C 3.407091 2.759456 1.394103 2.152478 0.000000 16 H 4.289100 3.846013 2.154327 2.455896 1.101463 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 1.422892 -0.769380 -0.257504 2 1 0 1.932980 -1.362506 0.515565 3 1 0 1.231248 -1.295571 -1.203881 4 6 0 1.487707 0.606855 -0.244827 5 1 0 2.066651 1.129424 0.532232 6 1 0 1.363388 1.165892 -1.184737 7 6 0 -0.287778 1.429417 0.507784 8 1 0 -0.117018 2.506183 0.368175 9 1 0 -0.004479 1.041798 1.498990 10 6 0 -0.475424 -1.395499 0.509363 11 1 0 -0.432670 -2.483548 0.365139 12 1 0 -0.138924 -1.045795 1.497257 13 6 0 -1.299405 -0.621814 -0.285109 14 1 0 -1.940424 -1.110529 -1.035960 15 6 0 -1.210937 0.769478 -0.283240 16 1 0 -1.783075 1.340317 -1.031586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3895286 3.8549166 2.4498716 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 142.2258117955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.001171 -0.003253 0.011506 Ang= -1.38 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) = 0.111873165560 A.U. after 12 cycles NFock= 11 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 0.000755382 -0.005545368 0.000422576 2 1 -0.000285053 0.000243444 0.000330194 3 1 0.000263303 -0.000785228 0.000413198 4 6 -0.001198525 0.006082398 -0.002734008 5 1 0.000461518 -0.000357703 -0.000040173 6 1 0.000047682 0.000249540 -0.000419883 7 6 0.000120679 -0.000799007 0.001057841 8 1 0.000040815 -0.000045600 0.000079684 9 1 -0.000650349 0.000133536 0.001033102 10 6 0.000383385 0.001127695 -0.001365014 11 1 -0.000035418 0.000032952 -0.000034264 12 1 -0.000136456 -0.000273905 0.000186953 13 6 0.001810108 -0.003731241 0.001588953 14 1 -0.000379734 0.000193927 -0.000976692 15 6 -0.000964002 0.004165834 0.001295919 16 1 -0.000233335 -0.000691273 -0.000838387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006082398 RMS 0.001632088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005595797 RMS 0.000854720 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09553 -0.00385 0.00503 0.01022 0.01130 Eigenvalues --- 0.01371 0.01661 0.02152 0.02424 0.02962 Eigenvalues --- 0.03262 0.03465 0.03623 0.04075 0.04489 Eigenvalues --- 0.04642 0.04695 0.04865 0.05857 0.06256 Eigenvalues --- 0.06901 0.08472 0.09581 0.09644 0.09907 Eigenvalues --- 0.10563 0.17166 0.18969 0.31645 0.32280 Eigenvalues --- 0.33891 0.34546 0.34760 0.38688 0.39003 Eigenvalues --- 0.39146 0.39615 0.41719 0.42790 0.46653 Eigenvalues --- 0.52713 1.15924 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D33 D4 1 -0.59856 -0.56679 -0.18290 -0.16832 0.16445 D32 D38 D39 R10 R13 1 -0.15782 0.14683 0.14006 0.13658 0.13379 RFO step: Lambda0=8.036228979D-06 Lambda=-4.88858129D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.05151381 RMS(Int)= 0.00155955 Iteration 2 RMS(Cart)= 0.00194369 RMS(Int)= 0.00048282 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00048281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07838 -0.00023 0.00000 0.00584 0.00584 2.08422 R2 2.07804 0.00017 0.00000 -0.00093 -0.00093 2.07712 R3 2.60370 0.00560 0.00000 0.01120 0.01109 2.61479 R4 4.04583 -0.00099 0.00000 -0.20117 -0.20152 3.84431 R5 2.08048 -0.00001 0.00000 -0.00269 -0.00269 2.07779 R6 2.07991 0.00028 0.00000 -0.00519 -0.00519 2.07472 R7 3.96184 0.00242 0.00000 0.17157 0.17186 4.13370 R8 2.07704 -0.00007 0.00000 -0.00049 -0.00049 2.07656 R9 2.08127 0.00003 0.00000 -0.00151 -0.00151 2.07976 R10 2.61402 -0.00008 0.00000 -0.01129 -0.01146 2.60256 R11 2.07567 -0.00004 0.00000 0.00378 0.00378 2.07945 R12 2.07995 -0.00014 0.00000 0.00089 0.00089 2.08084 R13 2.61078 -0.00052 0.00000 0.01358 0.01381 2.62459 R14 2.08172 0.00031 0.00000 0.00059 0.00059 2.08232 R15 2.63447 0.00341 0.00000 0.00628 0.00637 2.64084 R16 2.08146 0.00029 0.00000 0.00106 0.00106 2.08253 A1 2.01274 -0.00012 0.00000 -0.00540 -0.00595 2.00679 A2 2.10643 -0.00037 0.00000 -0.02863 -0.02791 2.07852 A3 1.57254 -0.00042 0.00000 -0.03519 -0.03411 1.53843 A4 2.08757 0.00056 0.00000 0.03242 0.03235 2.11991 A5 1.58460 -0.00075 0.00000 -0.02020 -0.02140 1.56319 A6 1.90766 0.00089 0.00000 0.05453 0.05355 1.96121 A7 2.10058 -0.00030 0.00000 -0.01618 -0.01638 2.08420 A8 2.08767 0.00028 0.00000 0.00836 0.00840 2.09607 A9 1.93410 -0.00162 0.00000 -0.05221 -0.05248 1.88162 A10 2.00540 0.00005 0.00000 0.01961 0.01939 2.02479 A11 1.57653 0.00091 0.00000 0.01080 0.00979 1.58632 A12 1.58242 0.00077 0.00000 0.02201 0.02235 1.60477 A13 1.77951 -0.00039 0.00000 -0.00487 -0.00530 1.77421 A14 1.53794 0.00127 0.00000 0.04450 0.04481 1.58276 A15 1.74438 -0.00021 0.00000 -0.02898 -0.02914 1.71524 A16 2.00329 -0.00011 0.00000 0.00513 0.00499 2.00828 A17 2.09258 0.00015 0.00000 -0.00164 -0.00170 2.09088 A18 2.11579 -0.00031 0.00000 -0.00656 -0.00642 2.10937 A19 1.78048 -0.00041 0.00000 -0.00953 -0.00870 1.77178 A20 1.52828 0.00061 0.00000 0.02343 0.02269 1.55097 A21 1.73054 -0.00004 0.00000 0.04776 0.04765 1.77819 A22 2.00499 -0.00005 0.00000 -0.00117 -0.00145 2.00354 A23 2.09721 0.00009 0.00000 -0.03209 -0.03249 2.06472 A24 2.11829 -0.00010 0.00000 0.01076 0.00934 2.12762 A25 2.08353 0.00039 0.00000 -0.01447 -0.01562 2.06791 A26 2.11795 0.00002 0.00000 0.00879 0.00775 2.12571 A27 2.07212 -0.00046 0.00000 -0.00612 -0.00753 2.06459 A28 2.11676 0.00011 0.00000 -0.00762 -0.00853 2.10823 A29 2.08050 0.00069 0.00000 0.00795 0.00728 2.08779 A30 2.07526 -0.00083 0.00000 -0.00942 -0.00980 2.06546 D1 0.01788 0.00000 0.00000 0.02858 0.02898 0.04686 D2 2.69516 0.00009 0.00000 0.06247 0.06268 2.75784 D3 -1.78474 0.00012 0.00000 0.05949 0.05961 -1.72513 D4 -2.69460 -0.00018 0.00000 0.03399 0.03453 -2.66007 D5 -0.01731 -0.00009 0.00000 0.06788 0.06822 0.05091 D6 1.78597 -0.00006 0.00000 0.06490 0.06516 1.85113 D7 1.80025 -0.00010 0.00000 0.00754 0.00747 1.80772 D8 -1.80566 -0.00001 0.00000 0.04142 0.04116 -1.76449 D9 -0.00237 0.00002 0.00000 0.03845 0.03810 0.03573 D10 -1.08078 -0.00019 0.00000 -0.10164 -0.10185 -1.18263 D11 0.92504 -0.00014 0.00000 -0.09829 -0.09900 0.82604 D12 3.04372 -0.00014 0.00000 -0.08125 -0.08119 2.96254 D13 0.93203 -0.00033 0.00000 -0.10777 -0.10734 0.82469 D14 2.93786 -0.00027 0.00000 -0.10443 -0.10449 2.83337 D15 -1.22665 -0.00027 0.00000 -0.08739 -0.08668 -1.31333 D16 3.05952 0.00018 0.00000 -0.06832 -0.06809 2.99143 D17 -1.21784 0.00024 0.00000 -0.06498 -0.06523 -1.28308 D18 0.90084 0.00023 0.00000 -0.04794 -0.04742 0.85342 D19 -3.05529 -0.00009 0.00000 -0.02050 -0.02026 -3.07556 D20 1.22177 -0.00023 0.00000 -0.03516 -0.03506 1.18671 D21 -0.89686 -0.00014 0.00000 -0.03475 -0.03418 -0.93104 D22 1.08331 0.00024 0.00000 0.00554 0.00561 1.08892 D23 -0.92281 0.00009 0.00000 -0.00911 -0.00919 -0.93200 D24 -3.04145 0.00018 0.00000 -0.00870 -0.00831 -3.04975 D25 -0.92220 0.00016 0.00000 -0.01449 -0.01460 -0.93680 D26 -2.92833 0.00002 0.00000 -0.02915 -0.02940 -2.95772 D27 1.23623 0.00011 0.00000 -0.02874 -0.02851 1.20771 D28 1.03745 0.00064 0.00000 0.00465 0.00493 1.04239 D29 -1.94599 0.00096 0.00000 0.07234 0.07285 -1.87314 D30 2.95885 0.00008 0.00000 -0.02155 -0.02148 2.93737 D31 -0.02459 0.00041 0.00000 0.04615 0.04643 0.02184 D32 -0.60070 -0.00068 0.00000 -0.02890 -0.02887 -0.62957 D33 2.69904 -0.00036 0.00000 0.03879 0.03904 2.73808 D34 1.95632 -0.00088 0.00000 -0.06937 -0.06921 1.88711 D35 -1.03506 -0.00044 0.00000 0.02315 0.02300 -1.01206 D36 0.04129 -0.00039 0.00000 -0.07784 -0.07722 -0.03592 D37 -2.95009 0.00005 0.00000 0.01468 0.01499 -2.93509 D38 -2.70824 -0.00020 0.00000 -0.01000 -0.00970 -2.71794 D39 0.58356 0.00024 0.00000 0.08252 0.08251 0.66608 D40 0.00792 -0.00018 0.00000 -0.06085 -0.06071 -0.05279 D41 2.99183 -0.00036 0.00000 -0.12680 -0.12626 2.86557 D42 -2.98441 0.00019 0.00000 0.03180 0.03201 -2.95240 D43 -0.00051 0.00000 0.00000 -0.03416 -0.03354 -0.03405 Item Value Threshold Converged? Maximum Force 0.005596 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.174116 0.001800 NO RMS Displacement 0.051566 0.001200 NO Predicted change in Energy=-1.703191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862801 1.414803 -1.288197 2 1 0 2.888689 1.228428 -0.928682 3 1 0 1.447532 0.628844 -1.934709 4 6 0 1.394413 2.715729 -1.341032 5 1 0 2.065190 3.542738 -1.067064 6 1 0 0.558495 2.973381 -2.004527 7 6 0 0.180942 3.062965 0.445558 8 1 0 -0.190374 4.081690 0.267151 9 1 0 1.076179 2.997853 1.082386 10 6 0 1.179260 0.411548 0.344200 11 1 0 1.514810 -0.613944 0.128217 12 1 0 1.868775 1.001255 0.968147 13 6 0 -0.182102 0.682554 0.297113 14 1 0 -0.870049 -0.129679 0.012120 15 6 0 -0.673528 1.990629 0.316326 16 1 0 -1.719586 2.160995 0.014339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102921 0.000000 3 H 1.099162 1.857021 0.000000 4 C 1.383686 2.148245 2.170337 0.000000 5 H 2.148946 2.460351 3.102432 1.099520 0.000000 6 H 2.154880 3.103564 2.508408 1.097893 1.863634 7 C 2.924208 3.547669 3.632473 2.187462 2.463453 8 H 3.707684 4.364831 4.410563 2.638873 2.675476 9 H 2.957107 3.234261 3.853955 2.460451 2.427999 10 C 2.034323 2.282470 2.304911 2.862786 3.546955 11 H 2.498628 2.529607 2.409297 3.641416 4.360002 12 H 2.293937 2.165593 2.956808 2.914918 3.261871 13 C 2.689056 3.351165 2.763986 3.050035 3.884836 14 H 3.397752 4.105810 3.120366 3.880097 4.823579 15 C 3.055983 3.849725 3.379424 2.747541 3.438515 16 H 3.884186 4.795328 4.022053 3.441184 4.171712 6 7 8 9 10 6 H 0.000000 7 C 2.480622 0.000000 8 H 2.636223 1.098866 0.000000 9 H 3.130116 1.100563 1.855659 0.000000 10 C 3.530560 2.834946 3.918134 2.691563 0.000000 11 H 4.281593 3.924228 4.997593 3.761371 1.100399 12 H 3.800382 2.715239 3.771017 2.151199 1.101134 13 C 3.330753 2.412507 3.399278 2.749642 1.388872 14 H 3.966936 3.389015 4.273480 3.835978 2.145430 15 C 2.805359 1.377216 2.146717 2.159357 2.434562 16 H 3.150467 2.147442 2.468091 3.107629 3.401864 11 12 13 14 15 11 H 0.000000 12 H 1.854628 0.000000 13 C 2.142182 2.181273 0.000000 14 H 2.436298 3.113544 1.101915 0.000000 15 C 3.407053 2.804823 1.397472 2.151015 0.000000 16 H 4.263165 3.889869 2.151652 2.443134 1.102025 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 1.568147 -0.318379 -0.223124 2 1 0 2.182454 -0.690376 0.613942 3 1 0 1.590904 -0.941451 -1.128343 4 6 0 1.254248 1.027995 -0.280816 5 1 0 1.657979 1.709773 0.481501 6 1 0 0.973946 1.487439 -1.237743 7 6 0 -0.767164 1.278448 0.516778 8 1 0 -0.936215 2.352822 0.359776 9 1 0 -0.418156 1.003617 1.523704 10 6 0 0.030639 -1.441818 0.492712 11 1 0 0.402033 -2.462040 0.313569 12 1 0 0.237907 -1.044948 1.498708 13 6 0 -1.036287 -0.985972 -0.270727 14 1 0 -1.447054 -1.649381 -1.048785 15 6 0 -1.410926 0.360293 -0.282775 16 1 0 -2.075738 0.711143 -1.088621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3899578 3.8509662 2.4492568 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 142.2071178721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987396 0.005109 0.002358 -0.158170 Ang= 18.21 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) = 0.113937013293 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002251614 -0.003185021 0.002108755 2 1 0.002909939 0.001509546 -0.005061236 3 1 -0.000264423 0.002024616 -0.004231862 4 6 -0.003067053 -0.000506703 0.005880112 5 1 -0.002239450 0.000545297 0.001565671 6 1 -0.000612770 0.000758369 0.001198427 7 6 0.004277556 0.004840125 -0.002631359 8 1 0.001182477 0.000094280 -0.000568867 9 1 0.001431170 0.000198239 -0.003225224 10 6 -0.005410780 0.000704504 0.004253749 11 1 0.001139060 -0.000457080 0.001125437 12 1 -0.002004089 -0.000399475 0.003630235 13 6 0.000856456 0.000699556 -0.003766140 14 1 -0.001059855 -0.000146281 0.001543278 15 6 0.001400393 -0.006265445 -0.003821802 16 1 -0.000790245 -0.000414529 0.002000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265445 RMS 0.002672820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009622765 RMS 0.002090185 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 --- -0.09546 -0.00282 0.00964 0.01023 0.01214 Eigenvalues --- 0.01518 0.01798 0.02337 0.02425 0.03007 Eigenvalues --- 0.03323 0.03490 0.03663 0.04160 0.04540 Eigenvalues --- 0.04680 0.04840 0.05784 0.06236 0.06812 Eigenvalues --- 0.07790 0.08459 0.09289 0.09420 0.09873 Eigenvalues --- 0.10614 0.17169 0.19130 0.31645 0.32278 Eigenvalues --- 0.33921 0.34580 0.34778 0.38746 0.39017 Eigenvalues --- 0.39168 0.39614 0.41732 0.42798 0.46704 Eigenvalues --- 0.52697 1.15822 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D33 1 -0.61480 -0.55139 -0.17804 0.16716 -0.16548 D32 D38 D39 R13 R10 1 -0.15894 0.14564 0.14389 0.13650 0.13364 RFO step: Lambda0=1.780414939D-05 Lambda=-4.91506514D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.09274897 RMS(Int)= 0.00513260 Iteration 2 RMS(Cart)= 0.00618339 RMS(Int)= 0.00217343 Iteration 3 RMS(Cart)= 0.00001752 RMS(Int)= 0.00217338 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08422 0.00080 0.00000 0.00191 0.00191 2.08613 R2 2.07712 0.00114 0.00000 0.00166 0.00166 2.07878 R3 2.61479 0.00154 0.00000 0.00217 0.00400 2.61879 R4 3.84431 0.00781 0.00000 0.13780 0.13829 3.98260 R5 2.07779 -0.00057 0.00000 0.00140 0.00140 2.07919 R6 2.07472 -0.00008 0.00000 -0.00121 -0.00121 2.07351 R7 4.13370 -0.00962 0.00000 -0.14756 -0.14684 3.98686 R8 2.07656 -0.00022 0.00000 -0.00104 -0.00104 2.07551 R9 2.07976 -0.00071 0.00000 -0.00211 -0.00211 2.07765 R10 2.60256 0.00459 0.00000 0.01561 0.01496 2.61752 R11 2.07945 0.00055 0.00000 0.00335 0.00335 2.08281 R12 2.08084 0.00059 0.00000 0.00186 0.00186 2.08270 R13 2.62459 -0.00213 0.00000 -0.00986 -0.01105 2.61354 R14 2.08232 0.00037 0.00000 0.00180 0.00180 2.08411 R15 2.64084 -0.00281 0.00000 0.00166 -0.00014 2.64070 R16 2.08253 0.00014 0.00000 0.00060 0.00060 2.08313 A1 2.00679 0.00084 0.00000 0.02215 0.01561 2.02241 A2 2.07852 -0.00119 0.00000 -0.03159 -0.03095 2.04756 A3 1.53843 0.00535 0.00000 0.10222 0.10165 1.64008 A4 2.11991 -0.00107 0.00000 -0.01741 -0.01392 2.10599 A5 1.56319 0.00352 0.00000 0.07457 0.07456 1.63775 A6 1.96121 -0.00473 0.00000 -0.09700 -0.09896 1.86224 A7 2.08420 0.00079 0.00000 -0.01617 -0.01600 2.06819 A8 2.09607 0.00005 0.00000 0.02061 0.02212 2.11820 A9 1.88162 0.00434 0.00000 0.08175 0.07744 1.95905 A10 2.02479 -0.00049 0.00000 -0.00422 -0.00559 2.01921 A11 1.58632 -0.00358 0.00000 -0.07304 -0.07035 1.51597 A12 1.60477 -0.00197 0.00000 -0.01545 -0.01608 1.58868 A13 1.77421 -0.00015 0.00000 -0.00999 -0.00638 1.76783 A14 1.58276 -0.00188 0.00000 0.01562 0.01405 1.59681 A15 1.71524 -0.00087 0.00000 -0.02571 -0.02831 1.68693 A16 2.00828 -0.00032 0.00000 0.00073 0.00064 2.00891 A17 2.09088 0.00064 0.00000 0.00473 0.00264 2.09352 A18 2.10937 0.00085 0.00000 0.00326 0.00554 2.11491 A19 1.77178 0.00033 0.00000 -0.00969 -0.00614 1.76564 A20 1.55097 0.00249 0.00000 0.03967 0.03808 1.58905 A21 1.77819 -0.00034 0.00000 0.01783 0.01543 1.79363 A22 2.00354 -0.00012 0.00000 -0.01153 -0.01183 1.99171 A23 2.06472 0.00024 0.00000 -0.00113 -0.00289 2.06183 A24 2.12762 -0.00121 0.00000 -0.00894 -0.00774 2.11988 A25 2.06791 0.00157 0.00000 0.02063 0.01981 2.08772 A26 2.12571 -0.00071 0.00000 -0.01011 -0.00836 2.11734 A27 2.06459 -0.00051 0.00000 -0.01385 -0.01542 2.04917 A28 2.10823 0.00144 0.00000 -0.00630 -0.00414 2.10409 A29 2.08779 -0.00039 0.00000 0.00389 0.00246 2.09025 A30 2.06546 -0.00084 0.00000 -0.00597 -0.00810 2.05735 D1 0.04686 -0.00269 0.00000 0.07603 0.07546 0.12232 D2 2.75784 -0.00189 0.00000 0.07553 0.07534 2.83318 D3 -1.72513 -0.00142 0.00000 0.12066 0.12133 -1.60380 D4 -2.66007 0.00087 0.00000 0.14177 0.14141 -2.51866 D5 0.05091 0.00167 0.00000 0.14126 0.14129 0.19220 D6 1.85113 0.00215 0.00000 0.18640 0.18728 2.03841 D7 1.80772 0.00036 0.00000 0.12553 0.12395 1.93167 D8 -1.76449 0.00116 0.00000 0.12502 0.12383 -1.64066 D9 0.03573 0.00164 0.00000 0.17015 0.16982 0.20555 D10 -1.18263 0.00059 0.00000 -0.13161 -0.13437 -1.31701 D11 0.82604 0.00103 0.00000 -0.13556 -0.13865 0.68740 D12 2.96254 0.00033 0.00000 -0.13340 -0.13466 2.82788 D13 0.82469 0.00117 0.00000 -0.11477 -0.11185 0.71284 D14 2.83337 0.00161 0.00000 -0.11872 -0.11612 2.71725 D15 -1.31333 0.00091 0.00000 -0.11656 -0.11213 -1.42546 D16 2.99143 0.00043 0.00000 -0.12366 -0.12090 2.87053 D17 -1.28308 0.00087 0.00000 -0.12762 -0.12517 -1.40825 D18 0.85342 0.00017 0.00000 -0.12545 -0.12119 0.73223 D19 -3.07556 -0.00035 0.00000 -0.14299 -0.14584 3.06179 D20 1.18671 0.00043 0.00000 -0.14629 -0.14903 1.03768 D21 -0.93104 -0.00001 0.00000 -0.14974 -0.15406 -1.08510 D22 1.08892 -0.00074 0.00000 -0.11500 -0.11442 0.97450 D23 -0.93200 0.00004 0.00000 -0.11829 -0.11761 -1.04961 D24 -3.04975 -0.00040 0.00000 -0.12175 -0.12264 3.11079 D25 -0.93680 -0.00003 0.00000 -0.10693 -0.10762 -1.04442 D26 -2.95772 0.00075 0.00000 -0.11023 -0.11081 -3.06853 D27 1.20771 0.00031 0.00000 -0.11368 -0.11584 1.09187 D28 1.04239 0.00010 0.00000 0.01669 0.01135 1.05374 D29 -1.87314 -0.00083 0.00000 0.06047 0.05788 -1.81526 D30 2.93737 -0.00042 0.00000 -0.01048 -0.01372 2.92365 D31 0.02184 -0.00135 0.00000 0.03329 0.03281 0.05466 D32 -0.62957 0.00268 0.00000 0.01335 0.01115 -0.61842 D33 2.73808 0.00175 0.00000 0.05713 0.05769 2.79577 D34 1.88711 0.00056 0.00000 -0.02846 -0.02585 1.86126 D35 -1.01206 -0.00102 0.00000 -0.01079 -0.00545 -1.01751 D36 -0.03592 0.00028 0.00000 -0.02785 -0.02722 -0.06315 D37 -2.93509 -0.00130 0.00000 -0.01018 -0.00682 -2.94191 D38 -2.71794 0.00302 0.00000 0.02864 0.02809 -2.68985 D39 0.66608 0.00144 0.00000 0.04631 0.04849 0.71457 D40 -0.05279 0.00178 0.00000 0.04066 0.04085 -0.01194 D41 2.86557 0.00275 0.00000 -0.00132 -0.00350 2.86206 D42 -2.95240 -0.00007 0.00000 0.05370 0.05612 -2.89628 D43 -0.03405 0.00090 0.00000 0.01172 0.01177 -0.02228 Item Value Threshold Converged? Maximum Force 0.009623 0.000450 NO RMS Force 0.002090 0.000300 NO Maximum Displacement 0.377263 0.001800 NO RMS Displacement 0.092543 0.001200 NO Predicted change in Energy=-3.682866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930071 1.422303 -1.297684 2 1 0 2.968285 1.382939 -0.924548 3 1 0 1.647171 0.636608 -2.013747 4 6 0 1.311787 2.662160 -1.328069 5 1 0 1.912325 3.554120 -1.094966 6 1 0 0.414315 2.838065 -1.934340 7 6 0 0.239522 3.063599 0.443983 8 1 0 -0.093996 4.094559 0.264599 9 1 0 1.150903 2.967215 1.051335 10 6 0 1.139382 0.391835 0.361988 11 1 0 1.452131 -0.641536 0.140360 12 1 0 1.816415 0.930639 1.044616 13 6 0 -0.208644 0.693720 0.295310 14 1 0 -0.924590 -0.078566 -0.032268 15 6 0 -0.659296 2.016040 0.328506 16 1 0 -1.694335 2.216090 0.006270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103933 0.000000 3 H 1.100043 1.867808 0.000000 4 C 1.385801 2.131484 2.164601 0.000000 5 H 2.141507 2.420355 3.070234 1.100262 0.000000 6 H 2.169616 3.108028 2.524411 1.097252 1.860462 7 C 2.930053 3.484773 3.729905 2.109757 2.325348 8 H 3.698450 4.259639 4.492210 2.562145 2.483107 9 H 2.917490 3.117198 3.882362 2.404269 2.351772 10 C 2.107501 2.445884 2.441696 2.835558 3.566539 11 H 2.560435 2.744313 2.512343 3.618064 4.397878 12 H 2.396043 2.325723 3.077123 2.980345 3.386689 13 C 2.764519 3.472169 2.962947 2.970156 3.822730 14 H 3.464531 4.252839 3.324408 3.767235 4.730097 15 C 3.114777 3.889769 3.564936 2.654596 3.317408 16 H 3.932774 4.827068 4.211993 3.319067 4.001380 6 7 8 9 10 6 H 0.000000 7 C 2.395378 0.000000 8 H 2.583116 1.098314 0.000000 9 H 3.077905 1.099447 1.854626 0.000000 10 C 3.432620 2.820424 3.903956 2.666067 0.000000 11 H 4.181993 3.910323 4.983628 3.734126 1.102174 12 H 3.805042 2.719719 3.777366 2.142567 1.102118 13 C 3.155572 2.416461 3.402910 2.754764 1.383024 14 H 3.730587 3.384549 4.265324 3.841699 2.153299 15 C 2.636065 1.385131 2.154969 2.168880 2.423717 16 H 2.932443 2.156309 2.481222 3.122776 3.388863 11 12 13 14 15 11 H 0.000000 12 H 1.849896 0.000000 13 C 2.136607 2.172200 0.000000 14 H 2.448579 3.113083 1.102865 0.000000 15 C 3.399446 2.796436 1.397397 2.141941 0.000000 16 H 4.252558 3.880195 2.146726 2.420627 1.102344 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 1.646257 -0.228467 -0.186136 2 1 0 2.274558 -0.426513 0.699688 3 1 0 1.853406 -0.849470 -1.070183 4 6 0 1.128304 1.049309 -0.325628 5 1 0 1.457445 1.828860 0.377608 6 1 0 0.746385 1.408643 -1.289464 7 6 0 -0.784616 1.235124 0.544592 8 1 0 -0.978841 2.307702 0.409882 9 1 0 -0.394125 0.952318 1.532681 10 6 0 0.065602 -1.453307 0.479338 11 1 0 0.476172 -2.457100 0.282822 12 1 0 0.204927 -1.104728 1.515555 13 6 0 -0.999772 -1.022372 -0.290095 14 1 0 -1.370996 -1.657682 -1.111609 15 6 0 -1.420572 0.309957 -0.266712 16 1 0 -2.080146 0.656510 -1.079131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4077970 3.8482784 2.4682926 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 142.2671692682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.000924 -0.000281 -0.023580 Ang= -2.70 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) = 0.114211073465 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.002855186 -0.001273158 0.007474559 2 1 -0.001485555 -0.003323982 -0.001156485 3 1 -0.001675287 -0.000562994 0.003689026 4 6 0.000208842 0.006745724 0.003334291 5 1 0.000261391 0.001984357 -0.001262257 6 1 0.000903887 -0.000810250 -0.003351911 7 6 -0.000028492 -0.002096121 -0.002586676 8 1 -0.000245945 0.000472115 0.000649163 9 1 0.000311334 0.000051695 0.000475961 10 6 0.006472627 -0.005324399 -0.000297468 11 1 0.001466899 0.001266988 -0.000387143 12 1 -0.000629232 0.001468697 -0.002337418 13 6 -0.005249546 0.005918998 -0.006364784 14 1 0.000334334 -0.001103057 0.002488101 15 6 0.002977275 -0.004096582 -0.004171258 16 1 -0.000767346 0.000681969 0.003804299 ------------------------------------------------------------------- Cartesian Forces: Max 0.007474559 RMS 0.003012157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007632085 RMS 0.001888177 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 --- -0.09419 -0.00032 0.00987 0.01117 0.01212 Eigenvalues --- 0.01540 0.01849 0.02338 0.02491 0.03082 Eigenvalues --- 0.03366 0.03500 0.03733 0.04160 0.04534 Eigenvalues --- 0.04685 0.04862 0.05884 0.06255 0.06874 Eigenvalues --- 0.08383 0.08684 0.09163 0.09349 0.09915 Eigenvalues --- 0.11072 0.17169 0.19258 0.31646 0.32283 Eigenvalues --- 0.33938 0.34621 0.34784 0.38752 0.39019 Eigenvalues --- 0.39175 0.39619 0.41745 0.42798 0.46712 Eigenvalues --- 0.52695 1.15840 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D32 1 0.59912 0.56442 -0.18376 0.16557 0.15947 D33 D39 D38 R13 R10 1 0.15907 -0.15120 -0.14781 -0.13971 -0.13008 RFO step: Lambda0=5.130727924D-04 Lambda=-4.20578321D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08749515 RMS(Int)= 0.00449113 Iteration 2 RMS(Cart)= 0.00546544 RMS(Int)= 0.00148263 Iteration 3 RMS(Cart)= 0.00000925 RMS(Int)= 0.00148261 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08613 -0.00167 0.00000 -0.00387 -0.00387 2.08226 R2 2.07878 -0.00157 0.00000 -0.00044 -0.00044 2.07834 R3 2.61879 0.00368 0.00000 -0.00558 -0.00533 2.61345 R4 3.98260 -0.00763 0.00000 0.01364 0.01383 3.99643 R5 2.07919 0.00148 0.00000 0.00092 0.00092 2.08011 R6 2.07351 0.00098 0.00000 0.00282 0.00282 2.07632 R7 3.98686 -0.00178 0.00000 0.00489 0.00485 3.99171 R8 2.07551 0.00041 0.00000 0.00176 0.00176 2.07727 R9 2.07765 0.00052 0.00000 0.00220 0.00220 2.07985 R10 2.61752 0.00086 0.00000 -0.00296 -0.00283 2.61469 R11 2.08281 -0.00069 0.00000 -0.00391 -0.00391 2.07890 R12 2.08270 -0.00112 0.00000 -0.00162 -0.00162 2.08108 R13 2.61354 0.00378 0.00000 -0.00099 -0.00137 2.61217 R14 2.08411 -0.00018 0.00000 -0.00149 -0.00149 2.08262 R15 2.64070 -0.00250 0.00000 0.00004 -0.00020 2.64050 R16 2.08313 -0.00027 0.00000 -0.00080 -0.00080 2.08233 A1 2.02241 -0.00057 0.00000 -0.00472 -0.00722 2.01519 A2 2.04756 0.00125 0.00000 0.03088 0.03113 2.07869 A3 1.64008 -0.00340 0.00000 -0.05863 -0.05760 1.58248 A4 2.10599 -0.00027 0.00000 -0.00627 -0.00450 2.10149 A5 1.63775 -0.00412 0.00000 -0.04408 -0.04171 1.59605 A6 1.86224 0.00626 0.00000 0.05648 0.05149 1.91373 A7 2.06819 0.00151 0.00000 0.01431 0.01386 2.08206 A8 2.11820 -0.00154 0.00000 -0.01524 -0.01390 2.10430 A9 1.95905 -0.00596 0.00000 -0.02722 -0.03253 1.92652 A10 2.01921 -0.00019 0.00000 -0.00344 -0.00390 2.01531 A11 1.51597 0.00294 0.00000 0.03799 0.04056 1.55653 A12 1.58868 0.00399 0.00000 0.00304 0.00438 1.59306 A13 1.76783 0.00011 0.00000 0.00164 0.00437 1.77220 A14 1.59681 -0.00058 0.00000 -0.02996 -0.03071 1.56610 A15 1.68693 0.00131 0.00000 0.04735 0.04456 1.73149 A16 2.00891 -0.00001 0.00000 -0.00385 -0.00409 2.00482 A17 2.09352 -0.00002 0.00000 -0.00601 -0.00721 2.08631 A18 2.11491 -0.00032 0.00000 0.00170 0.00326 2.11817 A19 1.76564 0.00084 0.00000 0.00596 0.00873 1.77437 A20 1.58905 -0.00181 0.00000 -0.01875 -0.01979 1.56926 A21 1.79363 -0.00170 0.00000 -0.04499 -0.04727 1.74636 A22 1.99171 0.00001 0.00000 0.01082 0.01042 2.00213 A23 2.06183 0.00117 0.00000 0.01952 0.01865 2.08047 A24 2.11988 0.00012 0.00000 -0.00136 -0.00173 2.11815 A25 2.08772 -0.00024 0.00000 -0.00217 -0.00293 2.08480 A26 2.11734 -0.00040 0.00000 -0.00177 -0.00117 2.11617 A27 2.04917 0.00105 0.00000 0.01451 0.01343 2.06260 A28 2.10409 0.00125 0.00000 0.00943 0.01053 2.11462 A29 2.09025 -0.00125 0.00000 -0.00602 -0.00709 2.08316 A30 2.05735 0.00045 0.00000 0.00839 0.00692 2.06428 D1 0.12232 0.00002 0.00000 -0.11811 -0.11842 0.00390 D2 2.83318 -0.00060 0.00000 -0.13025 -0.12945 2.70373 D3 -1.60380 -0.00073 0.00000 -0.15575 -0.15526 -1.75906 D4 -2.51866 -0.00071 0.00000 -0.16028 -0.16146 -2.68012 D5 0.19220 -0.00132 0.00000 -0.17243 -0.17250 0.01971 D6 2.03841 -0.00146 0.00000 -0.19792 -0.19830 1.84010 D7 1.93167 0.00024 0.00000 -0.14128 -0.14240 1.78927 D8 -1.64066 -0.00037 0.00000 -0.15343 -0.15343 -1.79409 D9 0.20555 -0.00051 0.00000 -0.17892 -0.17924 0.02631 D10 -1.31701 0.00192 0.00000 0.17506 0.17421 -1.14280 D11 0.68740 0.00161 0.00000 0.18258 0.18131 0.86871 D12 2.82788 0.00094 0.00000 0.16839 0.16821 2.99609 D13 0.71284 0.00051 0.00000 0.15902 0.16006 0.87290 D14 2.71725 0.00020 0.00000 0.16654 0.16716 2.88441 D15 -1.42546 -0.00046 0.00000 0.15236 0.15406 -1.27140 D16 2.87053 0.00030 0.00000 0.15022 0.15148 3.02202 D17 -1.40825 -0.00001 0.00000 0.15774 0.15859 -1.24966 D18 0.73223 -0.00067 0.00000 0.14356 0.14549 0.87772 D19 3.06179 0.00110 0.00000 0.15469 0.15327 -3.06813 D20 1.03768 0.00123 0.00000 0.16547 0.16402 1.20171 D21 -1.08510 0.00151 0.00000 0.16349 0.16155 -0.92355 D22 0.97450 -0.00084 0.00000 0.12696 0.12676 1.10126 D23 -1.04961 -0.00070 0.00000 0.13774 0.13752 -0.91209 D24 3.11079 -0.00043 0.00000 0.13576 0.13505 -3.03735 D25 -1.04442 -0.00041 0.00000 0.13082 0.13056 -0.91386 D26 -3.06853 -0.00028 0.00000 0.14160 0.14132 -2.92721 D27 1.09187 0.00000 0.00000 0.13962 0.13884 1.23071 D28 1.05374 0.00062 0.00000 -0.00685 -0.01046 1.04328 D29 -1.81526 -0.00136 0.00000 -0.05811 -0.05984 -1.87510 D30 2.92365 0.00158 0.00000 0.02356 0.02119 2.94484 D31 0.05466 -0.00040 0.00000 -0.02771 -0.02819 0.02647 D32 -0.61842 0.00055 0.00000 -0.00108 -0.00245 -0.62087 D33 2.79577 -0.00143 0.00000 -0.05235 -0.05183 2.74394 D34 1.86126 0.00295 0.00000 0.03303 0.03447 1.89573 D35 -1.01751 0.00099 0.00000 -0.01623 -0.01298 -1.03049 D36 -0.06315 0.00252 0.00000 0.04662 0.04714 -0.01601 D37 -2.94191 0.00056 0.00000 -0.00264 -0.00031 -2.94222 D38 -2.68985 -0.00033 0.00000 -0.01980 -0.02032 -2.71017 D39 0.71457 -0.00229 0.00000 -0.06906 -0.06777 0.64680 D40 -0.01194 0.00120 0.00000 0.00498 0.00498 -0.00696 D41 2.86206 0.00288 0.00000 0.05310 0.05170 2.91376 D42 -2.89628 -0.00053 0.00000 -0.04089 -0.03955 -2.93583 D43 -0.02228 0.00114 0.00000 0.00723 0.00717 -0.01511 Item Value Threshold Converged? Maximum Force 0.007632 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.383705 0.001800 NO RMS Displacement 0.087074 0.001200 NO Predicted change in Energy=-2.491727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872216 1.425242 -1.313173 2 1 0 2.914599 1.248517 -1.002760 3 1 0 1.444123 0.667383 -1.985457 4 6 0 1.379773 2.717578 -1.311327 5 1 0 2.038215 3.544382 -1.003929 6 1 0 0.543943 2.997981 -1.967070 7 6 0 0.203565 3.054186 0.410632 8 1 0 -0.168901 4.071972 0.227006 9 1 0 1.109054 2.998097 1.033757 10 6 0 1.163568 0.391788 0.390428 11 1 0 1.518642 -0.630733 0.193936 12 1 0 1.827077 0.994640 1.030039 13 6 0 -0.187767 0.666521 0.294681 14 1 0 -0.885233 -0.137457 0.008796 15 6 0 -0.662435 1.980704 0.300510 16 1 0 -1.708993 2.158990 0.005276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101885 0.000000 3 H 1.099809 1.861642 0.000000 4 C 1.382981 2.146868 2.159141 0.000000 5 H 2.148009 2.457447 3.097332 1.100747 0.000000 6 H 2.159954 3.100086 2.498470 1.098744 1.859850 7 C 2.899889 3.550750 3.602368 2.112324 2.367956 8 H 3.680148 4.358003 4.368989 2.568899 2.581649 9 H 2.926494 3.235494 3.828857 2.377267 2.305197 10 C 2.114821 2.396053 2.408214 2.889985 3.556415 11 H 2.573602 2.629137 2.537797 3.673729 4.374520 12 H 2.382876 2.319360 3.057281 2.941188 3.268453 13 C 2.721099 3.412734 2.803943 3.040276 3.863090 14 H 3.434116 4.169280 3.170286 3.876106 4.809168 15 C 3.055645 3.876827 3.374617 2.704000 3.382330 16 H 3.886097 4.818994 4.016223 3.403812 4.120603 6 7 8 9 10 6 H 0.000000 7 C 2.402598 0.000000 8 H 2.544714 1.099244 0.000000 9 H 3.053573 1.100610 1.853975 0.000000 10 C 3.568470 2.830261 3.917389 2.685087 0.000000 11 H 4.334461 3.918547 4.996431 3.747194 1.100107 12 H 3.826548 2.694659 3.754831 2.128240 1.101263 13 C 3.329658 2.422298 3.406175 2.768433 1.382300 14 H 3.972098 3.396106 4.275516 3.854792 2.150193 15 C 2.762628 1.383635 2.149972 2.170464 2.422195 16 H 3.109625 2.150248 2.465876 3.115006 3.394547 11 12 13 14 15 11 H 0.000000 12 H 1.853656 0.000000 13 C 2.145891 2.169795 0.000000 14 H 2.460937 3.111465 1.102076 0.000000 15 C 3.404123 2.775285 1.397290 2.149731 0.000000 16 H 4.270336 3.861300 2.150662 2.439726 1.101922 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 1.480781 -0.649646 -0.243938 2 1 0 2.041577 -1.153695 0.559550 3 1 0 1.373475 -1.222342 -1.176721 4 6 0 1.424948 0.732107 -0.260550 5 1 0 1.943893 1.301576 0.525609 6 1 0 1.254525 1.273172 -1.201530 7 6 0 -0.421860 1.403117 0.514665 8 1 0 -0.342715 2.488906 0.362562 9 1 0 -0.123517 1.052859 1.514492 10 6 0 -0.338336 -1.425894 0.504874 11 1 0 -0.202947 -2.505530 0.342730 12 1 0 -0.070907 -1.074731 1.513807 13 6 0 -1.238755 -0.733317 -0.282740 14 1 0 -1.794645 -1.268998 -1.069253 15 6 0 -1.278097 0.663418 -0.281670 16 1 0 -1.850818 1.170074 -1.075094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3741764 3.8628166 2.4547046 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 142.1923636465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990511 -0.002700 -0.000650 0.137404 Ang= -15.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111867088633 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.000450015 -0.002581593 0.002464388 2 1 -0.000753961 -0.000904157 -0.000473906 3 1 -0.000165880 0.000319487 0.000567833 4 6 -0.000769686 0.002689292 0.002459848 5 1 0.000088722 0.000711555 -0.001019504 6 1 -0.000025087 -0.000332894 -0.000544973 7 6 -0.000398535 -0.000600593 -0.000518245 8 1 0.000456860 0.000189906 0.000116695 9 1 -0.000174714 -0.000287198 0.000066488 10 6 0.001780917 -0.001173307 0.000301031 11 1 0.000766272 0.000613553 -0.000063613 12 1 -0.000296946 0.000403940 -0.000998321 13 6 -0.001778641 0.002704661 -0.002679644 14 1 -0.000244030 -0.000248430 0.001001901 15 6 0.001666768 -0.001397270 -0.002384777 16 1 -0.000602074 -0.000106954 0.001704798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704661 RMS 0.001219129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616686 RMS 0.000609874 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09227 0.00089 0.00952 0.01149 0.01501 Eigenvalues --- 0.01549 0.01877 0.02362 0.02516 0.03023 Eigenvalues --- 0.03346 0.03511 0.03719 0.04166 0.04536 Eigenvalues --- 0.04687 0.04865 0.05961 0.06247 0.06885 Eigenvalues --- 0.08348 0.09061 0.09395 0.09469 0.09906 Eigenvalues --- 0.11252 0.17214 0.19161 0.31648 0.32282 Eigenvalues --- 0.34048 0.34644 0.34814 0.38779 0.39039 Eigenvalues --- 0.39189 0.39623 0.41763 0.42800 0.46764 Eigenvalues --- 0.52763 1.16071 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D32 1 -0.59713 -0.56585 -0.18531 0.17552 -0.16883 D39 D33 D38 R10 R13 1 0.15529 -0.15388 0.14488 0.13607 0.13082 RFO step: Lambda0=7.329710889D-05 Lambda=-5.22197964D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01374146 RMS(Int)= 0.00025018 Iteration 2 RMS(Cart)= 0.00024340 RMS(Int)= 0.00011082 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 -0.00070 0.00000 -0.00395 -0.00395 2.07831 R2 2.07834 -0.00050 0.00000 -0.00108 -0.00108 2.07726 R3 2.61345 0.00242 0.00000 -0.00325 -0.00326 2.61020 R4 3.99643 -0.00262 0.00000 0.02255 0.02251 4.01894 R5 2.08011 0.00030 0.00000 -0.00070 -0.00070 2.07941 R6 2.07632 0.00026 0.00000 0.00235 0.00235 2.07867 R7 3.99171 -0.00110 0.00000 0.00379 0.00381 3.99553 R8 2.07727 0.00000 0.00000 -0.00052 -0.00052 2.07675 R9 2.07985 -0.00009 0.00000 0.00063 0.00063 2.08048 R10 2.61469 -0.00016 0.00000 -0.00376 -0.00373 2.61096 R11 2.07890 -0.00031 0.00000 -0.00284 -0.00284 2.07606 R12 2.08108 -0.00054 0.00000 -0.00152 -0.00152 2.07956 R13 2.61217 0.00154 0.00000 -0.00175 -0.00176 2.61040 R14 2.08262 0.00008 0.00000 -0.00035 -0.00035 2.08227 R15 2.64050 -0.00169 0.00000 0.00174 0.00175 2.64225 R16 2.08233 0.00010 0.00000 -0.00002 -0.00002 2.08231 A1 2.01519 -0.00025 0.00000 -0.00451 -0.00470 2.01049 A2 2.07869 0.00046 0.00000 0.01827 0.01823 2.09692 A3 1.58248 -0.00055 0.00000 -0.01016 -0.01022 1.57226 A4 2.10149 -0.00015 0.00000 -0.00538 -0.00537 2.09613 A5 1.59605 -0.00042 0.00000 -0.01825 -0.01823 1.57782 A6 1.91373 0.00074 0.00000 0.00755 0.00748 1.92121 A7 2.08206 0.00029 0.00000 0.01239 0.01239 2.09444 A8 2.10430 -0.00028 0.00000 -0.01434 -0.01436 2.08994 A9 1.92652 -0.00101 0.00000 -0.00902 -0.00909 1.91744 A10 2.01531 -0.00015 0.00000 -0.00224 -0.00228 2.01303 A11 1.55653 0.00087 0.00000 0.02085 0.02083 1.57736 A12 1.59306 0.00052 0.00000 -0.00077 -0.00095 1.59211 A13 1.77220 0.00001 0.00000 0.00300 0.00294 1.77514 A14 1.56610 -0.00020 0.00000 -0.01586 -0.01589 1.55021 A15 1.73149 0.00021 0.00000 0.00208 0.00211 1.73360 A16 2.00482 -0.00004 0.00000 -0.00274 -0.00274 2.00208 A17 2.08631 0.00016 0.00000 0.00936 0.00929 2.09560 A18 2.11817 -0.00014 0.00000 -0.00282 -0.00282 2.11536 A19 1.77437 -0.00003 0.00000 -0.00329 -0.00316 1.77121 A20 1.56926 -0.00060 0.00000 -0.02313 -0.02325 1.54601 A21 1.74636 -0.00035 0.00000 -0.01458 -0.01452 1.73183 A22 2.00213 -0.00009 0.00000 0.00114 0.00088 2.00301 A23 2.08047 0.00050 0.00000 0.01757 0.01737 2.09784 A24 2.11815 0.00000 0.00000 -0.00170 -0.00217 2.11599 A25 2.08480 0.00004 0.00000 0.00582 0.00553 2.09033 A26 2.11617 0.00016 0.00000 -0.00135 -0.00147 2.11470 A27 2.06260 -0.00005 0.00000 0.00306 0.00275 2.06535 A28 2.11462 0.00034 0.00000 0.00187 0.00173 2.11635 A29 2.08316 0.00009 0.00000 0.00595 0.00557 2.08873 A30 2.06428 -0.00025 0.00000 0.00083 0.00044 2.06472 D1 0.00390 0.00029 0.00000 0.02033 0.02033 0.02423 D2 2.70373 -0.00009 0.00000 0.00911 0.00906 2.71279 D3 -1.75906 -0.00028 0.00000 -0.00588 -0.00588 -1.76494 D4 -2.68012 0.00020 0.00000 0.00081 0.00082 -2.67931 D5 0.01971 -0.00017 0.00000 -0.01041 -0.01045 0.00925 D6 1.84010 -0.00037 0.00000 -0.02541 -0.02539 1.81471 D7 1.78927 0.00031 0.00000 0.02147 0.02148 1.81075 D8 -1.79409 -0.00007 0.00000 0.01026 0.01021 -1.78388 D9 0.02631 -0.00027 0.00000 -0.00474 -0.00473 0.02158 D10 -1.14280 0.00067 0.00000 0.03895 0.03888 -1.10392 D11 0.86871 0.00044 0.00000 0.03454 0.03440 0.90311 D12 2.99609 0.00027 0.00000 0.02641 0.02645 3.02253 D13 0.87290 0.00039 0.00000 0.03364 0.03369 0.90659 D14 2.88441 0.00016 0.00000 0.02923 0.02922 2.91363 D15 -1.27140 -0.00001 0.00000 0.02110 0.02126 -1.25014 D16 3.02202 0.00023 0.00000 0.02167 0.02169 3.04371 D17 -1.24966 0.00000 0.00000 0.01726 0.01721 -1.23245 D18 0.87772 -0.00017 0.00000 0.00912 0.00926 0.88697 D19 -3.06813 -0.00002 0.00000 -0.01016 -0.01021 -3.07834 D20 1.20171 0.00006 0.00000 -0.00408 -0.00413 1.19758 D21 -0.92355 0.00022 0.00000 0.00157 0.00148 -0.92208 D22 1.10126 -0.00050 0.00000 -0.03062 -0.03059 1.07067 D23 -0.91209 -0.00041 0.00000 -0.02454 -0.02451 -0.93660 D24 -3.03735 -0.00025 0.00000 -0.01889 -0.01891 -3.05625 D25 -0.91386 -0.00036 0.00000 -0.02875 -0.02877 -0.94263 D26 -2.92721 -0.00028 0.00000 -0.02268 -0.02269 -2.94990 D27 1.23071 -0.00012 0.00000 -0.01703 -0.01709 1.21363 D28 1.04328 0.00016 0.00000 -0.00001 0.00003 1.04330 D29 -1.87510 -0.00078 0.00000 -0.04513 -0.04515 -1.92025 D30 2.94484 0.00036 0.00000 0.00839 0.00844 2.95328 D31 0.02647 -0.00058 0.00000 -0.03672 -0.03673 -0.01027 D32 -0.62087 0.00030 0.00000 0.01820 0.01821 -0.60266 D33 2.74394 -0.00064 0.00000 -0.02692 -0.02696 2.71698 D34 1.89573 0.00078 0.00000 0.02926 0.02925 1.92498 D35 -1.03049 -0.00004 0.00000 -0.01196 -0.01201 -1.04250 D36 -0.01601 0.00086 0.00000 0.03601 0.03612 0.02011 D37 -2.94222 0.00004 0.00000 -0.00521 -0.00513 -2.94736 D38 -2.71017 -0.00016 0.00000 -0.00804 -0.00803 -2.71820 D39 0.64680 -0.00098 0.00000 -0.04926 -0.04928 0.59751 D40 -0.00696 0.00011 0.00000 0.01739 0.01744 0.01048 D41 2.91376 0.00107 0.00000 0.06267 0.06264 2.97640 D42 -2.93583 -0.00071 0.00000 -0.02367 -0.02359 -2.95942 D43 -0.01511 0.00025 0.00000 0.02161 0.02162 0.00651 Item Value Threshold Converged? Maximum Force 0.002617 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.046280 0.001800 NO RMS Displacement 0.013757 0.001200 NO Predicted change in Energy=-2.322610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876082 1.433697 -1.308722 2 1 0 2.911856 1.233500 -0.997855 3 1 0 1.431473 0.676677 -1.970209 4 6 0 1.389989 2.726592 -1.310516 5 1 0 2.046222 3.561554 -1.022385 6 1 0 0.550869 2.993234 -1.969871 7 6 0 0.201327 3.049493 0.407989 8 1 0 -0.162837 4.072388 0.238275 9 1 0 1.112028 2.981262 1.022843 10 6 0 1.158293 0.386219 0.397315 11 1 0 1.534072 -0.628099 0.205282 12 1 0 1.814550 1.010237 1.022560 13 6 0 -0.189728 0.662348 0.275805 14 1 0 -0.890794 -0.143080 0.003859 15 6 0 -0.662681 1.978098 0.287209 16 1 0 -1.719277 2.155669 0.029767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099793 0.000000 3 H 1.099236 1.856626 0.000000 4 C 1.381256 2.154800 2.153850 0.000000 5 H 2.153768 2.483900 3.098194 1.100374 0.000000 6 H 2.150689 3.100925 2.478285 1.099986 1.859247 7 C 2.891833 3.552632 3.577616 2.114342 2.389940 8 H 3.676014 4.363604 4.353168 2.573167 2.594254 9 H 2.900851 3.221378 3.790978 2.363617 2.322158 10 C 2.126733 2.395699 2.400867 2.906496 3.589808 11 H 2.580733 2.609863 2.538844 3.684069 4.395755 12 H 2.370228 2.309979 3.035568 2.927349 3.277910 13 C 2.715378 3.401214 2.770032 3.045165 3.884607 14 H 3.444517 4.166360 3.156242 3.894172 4.837722 15 C 3.047735 3.870805 3.342919 2.706737 3.400077 16 H 3.903768 4.832577 4.014292 3.433635 4.154819 6 7 8 9 10 6 H 0.000000 7 C 2.404071 0.000000 8 H 2.559268 1.098969 0.000000 9 H 3.044894 1.100944 1.852399 0.000000 10 C 3.573382 2.830004 3.918995 2.669770 0.000000 11 H 4.337284 3.916885 4.997516 3.724784 1.098603 12 H 3.805759 2.671844 3.728529 2.092481 1.100456 13 C 3.320327 2.422572 3.410353 2.762245 1.381366 14 H 3.976237 3.398319 4.284279 3.848524 2.152608 15 C 2.756377 1.381660 2.153669 2.167276 2.421187 16 H 3.139048 2.151904 2.477860 3.111927 3.398007 11 12 13 14 15 11 H 0.000000 12 H 1.852230 0.000000 13 C 2.154464 2.166980 0.000000 14 H 2.481086 3.112359 1.101890 0.000000 15 C 3.409501 2.759378 1.398217 2.152143 0.000000 16 H 4.285377 3.845203 2.151758 2.443626 1.101909 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 1.438793 -0.729668 -0.244952 2 1 0 1.961260 -1.286899 0.546292 3 1 0 1.273210 -1.286510 -1.178135 4 6 0 1.472406 0.651109 -0.258884 5 1 0 2.041663 1.195427 0.509547 6 1 0 1.324158 1.191098 -1.205669 7 6 0 -0.337545 1.421568 0.516303 8 1 0 -0.195340 2.502962 0.381780 9 1 0 -0.049222 1.039259 1.507659 10 6 0 -0.431134 -1.406878 0.508543 11 1 0 -0.346181 -2.492235 0.361193 12 1 0 -0.127266 -1.051765 1.504818 13 6 0 -1.275329 -0.661121 -0.291053 14 1 0 -1.878543 -1.161261 -1.065750 15 6 0 -1.232884 0.736425 -0.282403 16 1 0 -1.809583 1.281320 -1.047067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760467 3.8579670 2.4537398 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 142.2020076731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 -0.000703 -0.000886 0.029597 Ang= -3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111673936887 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000673947 -0.001076191 -0.000267473 2 1 0.000263891 0.000093370 0.000044576 3 1 -0.000273786 -0.000213574 -0.000055861 4 6 0.000113034 0.000810559 -0.001218576 5 1 -0.000301762 0.000024889 0.000356733 6 1 0.000023948 0.000372184 0.000162767 7 6 -0.000235839 -0.000154009 0.000641081 8 1 -0.000074587 -0.000101310 -0.000040707 9 1 -0.000030603 0.000076421 0.000060087 10 6 -0.000540674 0.000083983 -0.000104541 11 1 -0.000175171 -0.000142998 0.000103439 12 1 0.000121973 0.000069299 0.000074758 13 6 0.000448848 0.000138443 0.000479713 14 1 0.000160583 0.000001438 -0.000079493 15 6 -0.000257022 -0.000074844 -0.000008951 16 1 0.000083220 0.000092341 -0.000147553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218576 RMS 0.000351623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286544 RMS 0.000206621 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 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09045 0.00068 0.00989 0.01207 0.01521 Eigenvalues --- 0.01716 0.01896 0.02350 0.02689 0.03053 Eigenvalues --- 0.03317 0.03507 0.03678 0.04184 0.04531 Eigenvalues --- 0.04696 0.04859 0.06030 0.06244 0.06887 Eigenvalues --- 0.08338 0.08972 0.09574 0.09587 0.09890 Eigenvalues --- 0.11250 0.17250 0.19116 0.31648 0.32281 Eigenvalues --- 0.34071 0.34648 0.34835 0.38782 0.39041 Eigenvalues --- 0.39191 0.39621 0.41766 0.42804 0.46770 Eigenvalues --- 0.52797 1.16132 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D32 1 -0.58600 -0.57370 0.18234 -0.18046 -0.17159 D39 D33 D38 R10 R13 1 0.16590 -0.14269 0.14067 0.13451 0.13028 RFO step: Lambda0=5.923173129D-06 Lambda=-5.35448511D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02134751 RMS(Int)= 0.00024878 Iteration 2 RMS(Cart)= 0.00029608 RMS(Int)= 0.00006881 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07831 0.00024 0.00000 0.00128 0.00128 2.07958 R2 2.07726 0.00029 0.00000 0.00150 0.00150 2.07875 R3 2.61020 0.00129 0.00000 0.00069 0.00064 2.61084 R4 4.01894 0.00038 0.00000 -0.01714 -0.01715 4.00179 R5 2.07941 -0.00007 0.00000 -0.00001 -0.00001 2.07940 R6 2.07867 -0.00003 0.00000 -0.00079 -0.00079 2.07789 R7 3.99553 0.00065 0.00000 -0.00115 -0.00118 3.99435 R8 2.07675 -0.00006 0.00000 0.00023 0.00023 2.07698 R9 2.08048 0.00000 0.00000 -0.00003 -0.00003 2.08045 R10 2.61096 -0.00013 0.00000 0.00199 0.00203 2.61299 R11 2.07606 0.00005 0.00000 0.00065 0.00065 2.07670 R12 2.07956 0.00015 0.00000 0.00090 0.00090 2.08046 R13 2.61040 -0.00043 0.00000 0.00174 0.00176 2.61216 R14 2.08227 -0.00008 0.00000 -0.00026 -0.00026 2.08201 R15 2.64225 -0.00007 0.00000 -0.00185 -0.00180 2.64045 R16 2.08231 -0.00003 0.00000 -0.00033 -0.00033 2.08197 A1 2.01049 0.00006 0.00000 0.00412 0.00409 2.01458 A2 2.09692 0.00001 0.00000 -0.00210 -0.00206 2.09487 A3 1.57226 0.00013 0.00000 0.00097 0.00107 1.57333 A4 2.09613 -0.00003 0.00000 -0.00387 -0.00386 2.09227 A5 1.57782 0.00013 0.00000 0.00915 0.00929 1.58712 A6 1.92121 -0.00033 0.00000 -0.00440 -0.00473 1.91648 A7 2.09444 0.00012 0.00000 -0.00112 -0.00109 2.09336 A8 2.08994 0.00020 0.00000 0.00554 0.00557 2.09551 A9 1.91744 -0.00015 0.00000 0.00678 0.00645 1.92389 A10 2.01303 -0.00018 0.00000 -0.00349 -0.00353 2.00951 A11 1.57736 -0.00012 0.00000 -0.00214 -0.00199 1.57537 A12 1.59211 -0.00009 0.00000 -0.00803 -0.00792 1.58420 A13 1.77514 -0.00013 0.00000 -0.00245 -0.00235 1.77278 A14 1.55021 0.00011 0.00000 0.00701 0.00703 1.55724 A15 1.73360 0.00010 0.00000 0.00460 0.00445 1.73805 A16 2.00208 0.00001 0.00000 0.00076 0.00075 2.00283 A17 2.09560 -0.00003 0.00000 -0.00391 -0.00388 2.09172 A18 2.11536 -0.00001 0.00000 -0.00037 -0.00042 2.11494 A19 1.77121 -0.00003 0.00000 0.00500 0.00508 1.77629 A20 1.54601 0.00001 0.00000 0.00400 0.00401 1.55002 A21 1.73183 0.00020 0.00000 0.00109 0.00097 1.73281 A22 2.00301 0.00004 0.00000 0.00121 0.00117 2.00418 A23 2.09784 -0.00011 0.00000 -0.00473 -0.00470 2.09314 A24 2.11599 0.00000 0.00000 -0.00015 -0.00019 2.11579 A25 2.09033 -0.00028 0.00000 -0.00511 -0.00508 2.08525 A26 2.11470 0.00026 0.00000 0.00176 0.00166 2.11636 A27 2.06535 0.00002 0.00000 0.00217 0.00220 2.06755 A28 2.11635 -0.00017 0.00000 -0.00134 -0.00140 2.11495 A29 2.08873 -0.00001 0.00000 -0.00139 -0.00136 2.08737 A30 2.06472 0.00019 0.00000 0.00222 0.00224 2.06696 D1 0.02423 -0.00019 0.00000 -0.03773 -0.03774 -0.01351 D2 2.71279 0.00012 0.00000 -0.03631 -0.03624 2.67654 D3 -1.76494 0.00000 0.00000 -0.03903 -0.03901 -1.80395 D4 -2.67931 -0.00031 0.00000 -0.03394 -0.03401 -2.71332 D5 0.00925 0.00000 0.00000 -0.03251 -0.03252 -0.02327 D6 1.81471 -0.00012 0.00000 -0.03524 -0.03529 1.77942 D7 1.81075 -0.00024 0.00000 -0.04054 -0.04058 1.77016 D8 -1.78388 0.00007 0.00000 -0.03912 -0.03909 -1.82297 D9 0.02158 -0.00005 0.00000 -0.04184 -0.04186 -0.02028 D10 -1.10392 -0.00010 0.00000 0.02618 0.02618 -1.07774 D11 0.90311 -0.00006 0.00000 0.02860 0.02861 0.93172 D12 3.02253 -0.00004 0.00000 0.02922 0.02919 3.05172 D13 0.90659 -0.00005 0.00000 0.03036 0.03035 0.93695 D14 2.91363 0.00000 0.00000 0.03278 0.03278 2.94641 D15 -1.25014 0.00002 0.00000 0.03340 0.03337 -1.21677 D16 3.04371 -0.00010 0.00000 0.02908 0.02905 3.07275 D17 -1.23245 -0.00005 0.00000 0.03150 0.03148 -1.20097 D18 0.88697 -0.00003 0.00000 0.03212 0.03206 0.91904 D19 -3.07834 0.00005 0.00000 0.03982 0.03985 -3.03849 D20 1.19758 0.00002 0.00000 0.03769 0.03772 1.23530 D21 -0.92208 0.00000 0.00000 0.03645 0.03648 -0.88560 D22 1.07067 0.00000 0.00000 0.04037 0.04037 1.11104 D23 -0.93660 -0.00003 0.00000 0.03823 0.03824 -0.89836 D24 -3.05625 -0.00004 0.00000 0.03700 0.03700 -3.01925 D25 -0.94263 0.00019 0.00000 0.04406 0.04406 -0.89858 D26 -2.94990 0.00016 0.00000 0.04193 0.04193 -2.90798 D27 1.21363 0.00014 0.00000 0.04069 0.04069 1.25431 D28 1.04330 0.00020 0.00000 -0.00406 -0.00413 1.03918 D29 -1.92025 0.00014 0.00000 -0.00093 -0.00097 -1.92121 D30 2.95328 0.00009 0.00000 -0.00542 -0.00548 2.94781 D31 -0.01027 0.00003 0.00000 -0.00229 -0.00232 -0.01258 D32 -0.60266 0.00001 0.00000 -0.01516 -0.01516 -0.61782 D33 2.71698 -0.00005 0.00000 -0.01203 -0.01200 2.70498 D34 1.92498 -0.00015 0.00000 -0.00533 -0.00528 1.91970 D35 -1.04250 -0.00014 0.00000 0.00245 0.00252 -1.03998 D36 0.02011 -0.00020 0.00000 -0.01037 -0.01034 0.00977 D37 -2.94736 -0.00019 0.00000 -0.00259 -0.00255 -2.94991 D38 -2.71820 -0.00002 0.00000 0.00007 0.00005 -2.71815 D39 0.59751 0.00000 0.00000 0.00785 0.00784 0.60535 D40 0.01048 -0.00016 0.00000 -0.01503 -0.01503 -0.00455 D41 2.97640 -0.00012 0.00000 -0.01846 -0.01851 2.95790 D42 -2.95942 -0.00012 0.00000 -0.00665 -0.00660 -2.96602 D43 0.00651 -0.00008 0.00000 -0.01009 -0.01008 -0.00357 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.076024 0.001800 NO RMS Displacement 0.021340 0.001200 NO Predicted change in Energy=-2.477476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864584 1.425032 -1.316784 2 1 0 2.904024 1.206172 -1.029214 3 1 0 1.391242 0.683733 -1.977457 4 6 0 1.402136 2.726828 -1.300180 5 1 0 2.070316 3.543055 -0.986937 6 1 0 0.576913 3.026731 -1.962087 7 6 0 0.192101 3.050988 0.402333 8 1 0 -0.179647 4.068755 0.218086 9 1 0 1.092168 2.996271 1.033937 10 6 0 1.167777 0.394102 0.396724 11 1 0 1.542591 -0.622749 0.214490 12 1 0 1.824644 1.025044 1.015182 13 6 0 -0.183675 0.661548 0.283618 14 1 0 -0.877240 -0.152787 0.019632 15 6 0 -0.665729 1.973026 0.283675 16 1 0 -1.720761 2.144039 0.016327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100468 0.000000 3 H 1.100030 1.860273 0.000000 4 C 1.381596 2.154410 2.152454 0.000000 5 H 2.153404 2.481507 3.101289 1.100370 0.000000 6 H 2.154055 3.098408 2.480526 1.099570 1.856815 7 C 2.897636 3.578714 3.564440 2.113720 2.387445 8 H 3.677497 4.388526 4.329721 2.570591 2.605912 9 H 2.931094 3.277784 3.808645 2.369975 2.310775 10 C 2.117656 2.388997 2.402199 2.894136 3.555982 11 H 2.577186 2.597162 2.556253 3.678806 4.367590 12 H 2.366358 2.318927 3.043060 2.904390 3.226332 13 C 2.709162 3.399121 2.755597 3.047719 3.872708 14 H 3.434112 4.152686 3.135944 3.902517 4.833273 15 C 3.043723 3.880061 3.317548 2.711619 3.400792 16 H 3.892154 4.833362 3.973944 3.438796 4.163659 6 7 8 9 10 6 H 0.000000 7 C 2.395652 0.000000 8 H 2.532065 1.099088 0.000000 9 H 3.040161 1.100926 1.852930 0.000000 10 C 3.583832 2.830375 3.917977 2.680120 0.000000 11 H 4.357605 3.918603 4.997632 3.737871 1.098945 12 H 3.798383 2.673056 3.730512 2.103000 1.100932 13 C 3.348996 2.421719 3.407840 2.764360 1.382297 14 H 4.018844 3.399136 4.283392 3.850189 2.150205 15 C 2.774509 1.382734 2.152361 2.167977 2.422298 16 H 3.157939 2.151883 2.473919 3.110370 3.398623 11 12 13 14 15 11 H 0.000000 12 H 1.853613 0.000000 13 C 2.152717 2.168100 0.000000 14 H 2.472734 3.111042 1.101754 0.000000 15 C 3.408740 2.763282 1.397265 2.152566 0.000000 16 H 4.282972 3.849644 2.152175 2.446824 1.101732 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 1.448307 -0.700791 -0.260103 2 1 0 1.994580 -1.265300 0.510576 3 1 0 1.277513 -1.236280 -1.205696 4 6 0 1.460302 0.680658 -0.243930 5 1 0 2.005998 1.215905 0.547613 6 1 0 1.321273 1.243706 -1.178115 7 6 0 -0.372465 1.418779 0.507041 8 1 0 -0.252971 2.500827 0.355755 9 1 0 -0.089689 1.059326 1.508475 10 6 0 -0.389934 -1.411532 0.514614 11 1 0 -0.288035 -2.496650 0.373848 12 1 0 -0.087489 -1.043673 1.507216 13 6 0 -1.260754 -0.691574 -0.281677 14 1 0 -1.854376 -1.215833 -1.047594 15 6 0 -1.250846 0.705642 -0.287840 16 1 0 -1.834457 1.230876 -1.060719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773487 3.8641497 2.4549318 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 142.2194891606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000593 -0.000320 -0.011300 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111669936638 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.000170540 -0.002898313 0.000708803 2 1 -0.000192316 -0.000088106 -0.000088763 3 1 0.000513851 0.000053445 -0.000159951 4 6 -0.001013807 0.002819704 0.000599808 5 1 0.000247488 0.000079374 -0.000230400 6 1 -0.000229442 -0.000100210 -0.000124051 7 6 0.000249822 -0.000116638 -0.000189184 8 1 0.000114982 0.000023590 0.000084962 9 1 0.000021785 -0.000089006 -0.000177715 10 6 0.000555331 0.000725253 -0.000401198 11 1 0.000078019 0.000094205 0.000045265 12 1 -0.000102836 -0.000198728 0.000141463 13 6 -0.000502924 0.000570246 -0.000194866 14 1 -0.000254442 0.000039993 0.000064873 15 6 0.000419623 -0.000855195 -0.000123371 16 1 -0.000075674 -0.000059614 0.000044326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898313 RMS 0.000672210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002492395 RMS 0.000322023 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 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08730 0.00122 0.00985 0.01209 0.01487 Eigenvalues --- 0.01657 0.01909 0.02360 0.02698 0.03062 Eigenvalues --- 0.03328 0.03506 0.03666 0.04181 0.04521 Eigenvalues --- 0.04694 0.04853 0.06075 0.06255 0.06890 Eigenvalues --- 0.08384 0.08976 0.09536 0.09576 0.09887 Eigenvalues --- 0.11230 0.17250 0.19102 0.31647 0.32278 Eigenvalues --- 0.34109 0.34648 0.34865 0.38783 0.39043 Eigenvalues --- 0.39191 0.39618 0.41767 0.42811 0.46773 Eigenvalues --- 0.52827 1.16132 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D32 D4 1 -0.58474 -0.57203 -0.19340 -0.17425 0.17100 D39 D33 D38 R10 R13 1 0.16966 -0.14264 0.13689 0.13468 0.12857 RFO step: Lambda0=1.223201541D-05 Lambda=-3.97020421D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01024364 RMS(Int)= 0.00006009 Iteration 2 RMS(Cart)= 0.00007057 RMS(Int)= 0.00001585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07958 -0.00019 0.00000 -0.00033 -0.00033 2.07925 R2 2.07875 -0.00016 0.00000 -0.00064 -0.00064 2.07812 R3 2.61084 0.00249 0.00000 0.00175 0.00173 2.61257 R4 4.00179 -0.00062 0.00000 0.00425 0.00425 4.00604 R5 2.07940 0.00014 0.00000 -0.00030 -0.00030 2.07909 R6 2.07789 0.00022 0.00000 0.00012 0.00012 2.07801 R7 3.99435 -0.00051 0.00000 0.00792 0.00791 4.00227 R8 2.07698 -0.00003 0.00000 -0.00033 -0.00033 2.07665 R9 2.08045 -0.00008 0.00000 -0.00028 -0.00028 2.08017 R10 2.61299 0.00018 0.00000 -0.00157 -0.00156 2.61143 R11 2.07670 -0.00007 0.00000 -0.00007 -0.00007 2.07664 R12 2.08046 -0.00010 0.00000 -0.00028 -0.00028 2.08018 R13 2.61216 0.00036 0.00000 -0.00056 -0.00056 2.61160 R14 2.08201 0.00012 0.00000 0.00026 0.00026 2.08227 R15 2.64045 -0.00080 0.00000 -0.00055 -0.00054 2.63991 R16 2.08197 0.00005 0.00000 0.00030 0.00030 2.08227 A1 2.01458 -0.00016 0.00000 -0.00244 -0.00245 2.01213 A2 2.09487 0.00001 0.00000 -0.00073 -0.00072 2.09415 A3 1.57333 0.00008 0.00000 -0.00011 -0.00009 1.57324 A4 2.09227 0.00012 0.00000 0.00253 0.00252 2.09479 A5 1.58712 0.00016 0.00000 -0.00171 -0.00168 1.58544 A6 1.91648 -0.00016 0.00000 0.00271 0.00264 1.91912 A7 2.09336 -0.00002 0.00000 0.00028 0.00028 2.09363 A8 2.09551 -0.00003 0.00000 -0.00173 -0.00172 2.09379 A9 1.92389 -0.00048 0.00000 -0.00480 -0.00487 1.91901 A10 2.00951 0.00005 0.00000 0.00293 0.00292 2.01243 A11 1.57537 0.00031 0.00000 -0.00087 -0.00084 1.57453 A12 1.58420 0.00025 0.00000 0.00307 0.00309 1.58728 A13 1.77278 -0.00018 0.00000 0.00048 0.00050 1.77328 A14 1.55724 -0.00009 0.00000 -0.00555 -0.00554 1.55171 A15 1.73805 0.00022 0.00000 -0.00285 -0.00288 1.73516 A16 2.00283 0.00000 0.00000 -0.00050 -0.00051 2.00232 A17 2.09172 0.00005 0.00000 0.00234 0.00235 2.09407 A18 2.11494 -0.00004 0.00000 0.00131 0.00129 2.11623 A19 1.77629 -0.00019 0.00000 -0.00223 -0.00222 1.77407 A20 1.55002 0.00019 0.00000 0.00097 0.00097 1.55099 A21 1.73281 0.00015 0.00000 0.00095 0.00093 1.73374 A22 2.00418 -0.00006 0.00000 -0.00133 -0.00133 2.00285 A23 2.09314 0.00005 0.00000 0.00095 0.00097 2.09411 A24 2.11579 -0.00005 0.00000 0.00044 0.00043 2.11622 A25 2.08525 0.00029 0.00000 0.00246 0.00248 2.08773 A26 2.11636 -0.00010 0.00000 -0.00085 -0.00088 2.11548 A27 2.06755 -0.00016 0.00000 -0.00142 -0.00141 2.06614 A28 2.11495 0.00019 0.00000 0.00028 0.00026 2.11521 A29 2.08737 -0.00003 0.00000 0.00016 0.00017 2.08754 A30 2.06696 -0.00013 0.00000 -0.00049 -0.00048 2.06648 D1 -0.01351 0.00007 0.00000 0.01388 0.01388 0.00037 D2 2.67654 0.00005 0.00000 0.01834 0.01835 2.69490 D3 -1.80395 0.00002 0.00000 0.01806 0.01806 -1.78589 D4 -2.71332 0.00020 0.00000 0.01614 0.01612 -2.69720 D5 -0.02327 0.00019 0.00000 0.02060 0.02060 -0.00267 D6 1.77942 0.00015 0.00000 0.02032 0.02031 1.79973 D7 1.77016 0.00006 0.00000 0.01519 0.01518 1.78534 D8 -1.82297 0.00004 0.00000 0.01965 0.01965 -1.80332 D9 -0.02028 0.00001 0.00000 0.01937 0.01936 -0.00092 D10 -1.07774 0.00008 0.00000 -0.01404 -0.01404 -1.09178 D11 0.93172 0.00004 0.00000 -0.01535 -0.01535 0.91637 D12 3.05172 0.00004 0.00000 -0.01466 -0.01467 3.03705 D13 0.93695 -0.00008 0.00000 -0.01650 -0.01650 0.92044 D14 2.94641 -0.00011 0.00000 -0.01781 -0.01781 2.92860 D15 -1.21677 -0.00012 0.00000 -0.01712 -0.01714 -1.23391 D16 3.07275 0.00007 0.00000 -0.01381 -0.01383 3.05893 D17 -1.20097 0.00004 0.00000 -0.01513 -0.01514 -1.21611 D18 0.91904 0.00003 0.00000 -0.01443 -0.01446 0.90458 D19 -3.03849 -0.00004 0.00000 -0.01933 -0.01932 -3.05781 D20 1.23530 0.00000 0.00000 -0.01763 -0.01762 1.21768 D21 -0.88560 0.00003 0.00000 -0.01766 -0.01765 -0.90325 D22 1.11104 -0.00003 0.00000 -0.01811 -0.01811 1.09293 D23 -0.89836 0.00000 0.00000 -0.01641 -0.01641 -0.91477 D24 -3.01925 0.00004 0.00000 -0.01644 -0.01645 -3.03570 D25 -0.89858 -0.00009 0.00000 -0.02105 -0.02105 -0.91963 D26 -2.90798 -0.00005 0.00000 -0.01936 -0.01936 -2.92733 D27 1.25431 -0.00001 0.00000 -0.01939 -0.01939 1.23492 D28 1.03918 0.00022 0.00000 0.00313 0.00312 1.04230 D29 -1.92121 0.00008 0.00000 0.00350 0.00350 -1.91771 D30 2.94781 0.00017 0.00000 0.00270 0.00269 2.95050 D31 -0.01258 0.00003 0.00000 0.00307 0.00307 -0.00952 D32 -0.61782 0.00019 0.00000 0.01121 0.01122 -0.60660 D33 2.70498 0.00005 0.00000 0.01159 0.01160 2.71657 D34 1.91970 -0.00011 0.00000 -0.00088 -0.00087 1.91882 D35 -1.03998 -0.00027 0.00000 -0.00196 -0.00195 -1.04193 D36 0.00977 0.00001 0.00000 0.00083 0.00083 0.01060 D37 -2.94991 -0.00015 0.00000 -0.00025 -0.00024 -2.95015 D38 -2.71815 0.00021 0.00000 0.00095 0.00095 -2.71721 D39 0.60535 0.00005 0.00000 -0.00013 -0.00013 0.60523 D40 -0.00455 0.00010 0.00000 0.00494 0.00494 0.00039 D41 2.95790 0.00025 0.00000 0.00464 0.00463 2.96253 D42 -2.96602 -0.00011 0.00000 0.00348 0.00348 -2.96254 D43 -0.00357 0.00004 0.00000 0.00317 0.00318 -0.00039 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.039000 0.001800 NO RMS Displacement 0.010250 0.001200 NO Predicted change in Energy=-1.390531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869610 1.427627 -1.313363 2 1 0 2.907759 1.218877 -1.014514 3 1 0 1.411880 0.678695 -1.975865 4 6 0 1.396658 2.726711 -1.306949 5 1 0 2.059037 3.551023 -1.003266 6 1 0 0.564122 3.011379 -1.966529 7 6 0 0.195367 3.049991 0.407087 8 1 0 -0.172325 4.070317 0.230021 9 1 0 1.102113 2.988670 1.028190 10 6 0 1.163706 0.392139 0.396451 11 1 0 1.538042 -0.624187 0.210555 12 1 0 1.820275 1.018361 1.019737 13 6 0 -0.186605 0.662720 0.280803 14 1 0 -0.883266 -0.147481 0.011726 15 6 0 -0.664886 1.975264 0.286275 16 1 0 -1.720044 2.149684 0.020984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100291 0.000000 3 H 1.099693 1.858399 0.000000 4 C 1.382513 2.154648 2.154542 0.000000 5 H 2.154264 2.481806 3.100812 1.100209 0.000000 6 H 2.153879 3.100328 2.481975 1.099635 1.858457 7 C 2.897431 3.568053 3.575110 2.117908 2.390271 8 H 3.679041 4.377956 4.344967 2.574736 2.601853 9 H 2.916981 3.250410 3.802142 2.368175 2.314899 10 C 2.119906 2.390824 2.402413 2.899322 3.569226 11 H 2.577248 2.602653 2.548304 3.681213 4.379176 12 H 2.369238 2.315385 3.042333 2.917427 3.250220 13 C 2.711912 3.400330 2.765494 3.047579 3.877375 14 H 3.437318 4.158362 3.146550 3.898453 4.833869 15 C 3.046706 3.876592 3.333366 2.711642 3.400837 16 H 3.897110 4.832724 3.995018 3.436597 4.158641 6 7 8 9 10 6 H 0.000000 7 C 2.402399 0.000000 8 H 2.547260 1.098915 0.000000 9 H 3.042744 1.100781 1.852357 0.000000 10 C 3.578211 2.828775 3.916845 2.672987 0.000000 11 H 4.348052 3.916757 4.996409 3.729785 1.098910 12 H 3.803660 2.672674 3.729416 2.097128 1.100782 13 C 3.336209 2.420932 3.408006 2.762142 1.382001 14 H 3.998352 3.397585 4.282862 3.848425 2.151580 15 C 2.767511 1.381907 2.152911 2.167883 2.421192 16 H 3.148037 2.151377 2.475471 3.111741 3.397934 11 12 13 14 15 11 H 0.000000 12 H 1.852672 0.000000 13 C 2.153014 2.167965 0.000000 14 H 2.475785 3.111977 1.101891 0.000000 15 C 3.408192 2.762183 1.396981 2.151537 0.000000 16 H 4.283156 3.848539 2.151745 2.444842 1.101889 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 1.451654 -0.699700 -0.252503 2 1 0 1.992771 -1.253611 0.529171 3 1 0 1.292630 -1.248191 -1.192288 4 6 0 1.460238 0.682786 -0.251392 5 1 0 2.008589 1.228144 0.531140 6 1 0 1.310466 1.233719 -1.191200 7 6 0 -0.374190 1.416256 0.511778 8 1 0 -0.255756 2.499375 0.368799 9 1 0 -0.082616 1.048706 1.507574 10 6 0 -0.392708 -1.412458 0.511895 11 1 0 -0.288049 -2.496930 0.368467 12 1 0 -0.095767 -1.048381 1.507383 13 6 0 -1.260035 -0.690767 -0.286123 14 1 0 -1.850802 -1.210721 -1.057359 15 6 0 -1.251082 0.706186 -0.286049 16 1 0 -1.834723 1.234068 -1.057322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774526 3.8582222 2.4539287 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 142.2017307533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000153 0.000387 -0.000256 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655775727 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197390 -0.000721028 0.000160759 2 1 -0.000032365 -0.000023561 -0.000027594 3 1 0.000039466 0.000025481 0.000003531 4 6 -0.000223450 0.000461975 0.000008051 5 1 -0.000015609 0.000079381 -0.000013216 6 1 -0.000058269 0.000080823 0.000043222 7 6 0.000154460 0.000174737 0.000013527 8 1 -0.000008372 0.000011939 0.000009173 9 1 -0.000002987 -0.000041337 0.000020312 10 6 -0.000006064 0.000095523 -0.000053283 11 1 0.000009794 0.000029049 0.000010415 12 1 -0.000031590 -0.000009453 -0.000011187 13 6 0.000184793 -0.000405760 -0.000114335 14 1 -0.000010161 -0.000023325 0.000062236 15 6 -0.000167444 0.000291523 -0.000192121 16 1 -0.000029593 -0.000025966 0.000080511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721028 RMS 0.000165631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675040 RMS 0.000091139 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 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08326 0.00089 0.00970 0.01130 0.01442 Eigenvalues --- 0.01666 0.01892 0.02348 0.02797 0.03037 Eigenvalues --- 0.03326 0.03501 0.03623 0.04205 0.04525 Eigenvalues --- 0.04697 0.04850 0.06102 0.06241 0.06897 Eigenvalues --- 0.08340 0.08985 0.09515 0.09570 0.09874 Eigenvalues --- 0.11236 0.17255 0.19100 0.31647 0.32275 Eigenvalues --- 0.34116 0.34646 0.34888 0.38785 0.39044 Eigenvalues --- 0.39192 0.39618 0.41769 0.42815 0.46777 Eigenvalues --- 0.52852 1.15697 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D39 1 -0.58625 -0.56718 -0.19582 0.17326 0.17318 D32 D33 D38 R10 R13 1 -0.17281 -0.13856 0.13715 0.13387 0.12784 RFO step: Lambda0=1.572583321D-07 Lambda=-3.32070462D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388239 RMS(Int)= 0.00000856 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07925 -0.00003 0.00000 -0.00025 -0.00025 2.07900 R2 2.07812 -0.00004 0.00000 -0.00008 -0.00008 2.07804 R3 2.61257 0.00068 0.00000 0.00030 0.00030 2.61287 R4 4.00604 -0.00014 0.00000 -0.00192 -0.00192 4.00412 R5 2.07909 0.00005 0.00000 0.00000 0.00000 2.07909 R6 2.07801 0.00004 0.00000 -0.00015 -0.00015 2.07786 R7 4.00227 -0.00009 0.00000 0.00209 0.00209 4.00436 R8 2.07665 0.00001 0.00000 -0.00012 -0.00012 2.07653 R9 2.08017 0.00001 0.00000 0.00002 0.00002 2.08020 R10 2.61143 0.00016 0.00000 0.00011 0.00011 2.61154 R11 2.07664 -0.00003 0.00000 -0.00005 -0.00005 2.07659 R12 2.08018 -0.00003 0.00000 -0.00007 -0.00007 2.08011 R13 2.61160 -0.00005 0.00000 -0.00031 -0.00031 2.61129 R14 2.08227 0.00001 0.00000 -0.00007 -0.00007 2.08220 R15 2.63991 0.00042 0.00000 0.00182 0.00182 2.64173 R16 2.08227 0.00000 0.00000 -0.00011 -0.00011 2.08216 A1 2.01213 -0.00002 0.00000 0.00040 0.00040 2.01253 A2 2.09415 0.00000 0.00000 0.00014 0.00014 2.09429 A3 1.57324 0.00003 0.00000 0.00293 0.00293 1.57617 A4 2.09479 0.00002 0.00000 -0.00084 -0.00084 2.09395 A5 1.58544 0.00000 0.00000 -0.00108 -0.00108 1.58436 A6 1.91912 -0.00003 0.00000 -0.00095 -0.00097 1.91816 A7 2.09363 0.00002 0.00000 0.00092 0.00092 2.09455 A8 2.09379 0.00005 0.00000 0.00099 0.00100 2.09478 A9 1.91901 0.00000 0.00000 0.00093 0.00092 1.91993 A10 2.01243 -0.00005 0.00000 -0.00102 -0.00102 2.01141 A11 1.57453 -0.00002 0.00000 -0.00260 -0.00260 1.57193 A12 1.58728 -0.00003 0.00000 -0.00076 -0.00076 1.58653 A13 1.77328 0.00003 0.00000 0.00087 0.00088 1.77416 A14 1.55171 0.00003 0.00000 0.00075 0.00075 1.55246 A15 1.73516 -0.00006 0.00000 -0.00317 -0.00317 1.73199 A16 2.00232 0.00001 0.00000 0.00070 0.00070 2.00302 A17 2.09407 0.00001 0.00000 0.00102 0.00102 2.09509 A18 2.11623 -0.00002 0.00000 -0.00108 -0.00108 2.11514 A19 1.77407 -0.00001 0.00000 -0.00028 -0.00028 1.77380 A20 1.55099 0.00001 0.00000 -0.00174 -0.00174 1.54925 A21 1.73374 0.00001 0.00000 0.00146 0.00145 1.73519 A22 2.00285 0.00000 0.00000 -0.00032 -0.00032 2.00253 A23 2.09411 -0.00001 0.00000 0.00023 0.00023 2.09434 A24 2.11622 0.00001 0.00000 0.00026 0.00026 2.11648 A25 2.08773 -0.00001 0.00000 0.00018 0.00018 2.08791 A26 2.11548 0.00000 0.00000 0.00001 0.00001 2.11549 A27 2.06614 0.00001 0.00000 -0.00002 -0.00002 2.06612 A28 2.11521 0.00001 0.00000 -0.00067 -0.00067 2.11454 A29 2.08754 0.00003 0.00000 0.00159 0.00158 2.08913 A30 2.06648 -0.00003 0.00000 -0.00042 -0.00042 2.06605 D1 0.00037 -0.00001 0.00000 0.00341 0.00341 0.00378 D2 2.69490 0.00003 0.00000 0.00542 0.00543 2.70032 D3 -1.78589 0.00001 0.00000 0.00560 0.00560 -1.78029 D4 -2.69720 0.00000 0.00000 0.00408 0.00408 -2.69312 D5 -0.00267 0.00004 0.00000 0.00610 0.00610 0.00343 D6 1.79973 0.00002 0.00000 0.00627 0.00627 1.80600 D7 1.78534 0.00001 0.00000 0.00652 0.00652 1.79185 D8 -1.80332 0.00004 0.00000 0.00854 0.00854 -1.79478 D9 -0.00092 0.00002 0.00000 0.00871 0.00871 0.00779 D10 -1.09178 0.00002 0.00000 -0.00467 -0.00467 -1.09645 D11 0.91637 0.00002 0.00000 -0.00540 -0.00540 0.91097 D12 3.03705 0.00003 0.00000 -0.00535 -0.00535 3.03171 D13 0.92044 0.00000 0.00000 -0.00423 -0.00423 0.91622 D14 2.92860 0.00000 0.00000 -0.00496 -0.00496 2.92363 D15 -1.23391 0.00001 0.00000 -0.00490 -0.00490 -1.23881 D16 3.05893 0.00002 0.00000 -0.00586 -0.00586 3.05307 D17 -1.21611 0.00002 0.00000 -0.00659 -0.00659 -1.22270 D18 0.90458 0.00003 0.00000 -0.00653 -0.00653 0.89804 D19 -3.05781 -0.00001 0.00000 -0.00860 -0.00860 -3.06641 D20 1.21768 -0.00003 0.00000 -0.00955 -0.00955 1.20813 D21 -0.90325 -0.00001 0.00000 -0.00833 -0.00834 -0.91159 D22 1.09293 -0.00002 0.00000 -0.00869 -0.00869 1.08424 D23 -0.91477 -0.00004 0.00000 -0.00964 -0.00964 -0.92441 D24 -3.03570 -0.00002 0.00000 -0.00843 -0.00843 -3.04413 D25 -0.91963 0.00003 0.00000 -0.00762 -0.00762 -0.92725 D26 -2.92733 0.00001 0.00000 -0.00857 -0.00857 -2.93590 D27 1.23492 0.00003 0.00000 -0.00735 -0.00735 1.22757 D28 1.04230 0.00003 0.00000 0.00147 0.00146 1.04376 D29 -1.91771 -0.00003 0.00000 -0.00169 -0.00170 -1.91941 D30 2.95050 0.00003 0.00000 0.00079 0.00078 2.95128 D31 -0.00952 -0.00003 0.00000 -0.00237 -0.00237 -0.01189 D32 -0.60660 0.00004 0.00000 0.00277 0.00277 -0.60383 D33 2.71657 -0.00003 0.00000 -0.00038 -0.00038 2.71619 D34 1.91882 0.00001 0.00000 0.00082 0.00082 1.91964 D35 -1.04193 -0.00004 0.00000 -0.00030 -0.00029 -1.04222 D36 0.01060 0.00002 0.00000 0.00010 0.00010 0.01070 D37 -2.95015 -0.00003 0.00000 -0.00102 -0.00101 -2.95116 D38 -2.71721 0.00003 0.00000 -0.00029 -0.00029 -2.71750 D39 0.60523 -0.00002 0.00000 -0.00141 -0.00141 0.60382 D40 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D41 2.96253 0.00006 0.00000 0.00294 0.00293 2.96546 D42 -2.96254 -0.00006 0.00000 -0.00151 -0.00151 -2.96404 D43 -0.00039 0.00001 0.00000 0.00181 0.00181 0.00142 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013983 0.001800 NO RMS Displacement 0.003882 0.001200 NO Predicted change in Energy=-1.581480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872814 1.427239 -1.311790 2 1 0 2.911132 1.223206 -1.010761 3 1 0 1.419280 0.676131 -1.974642 4 6 0 1.394368 2.724487 -1.308387 5 1 0 2.052943 3.553079 -1.008095 6 1 0 0.558598 3.004339 -1.965806 7 6 0 0.196657 3.050862 0.408933 8 1 0 -0.168533 4.072379 0.233944 9 1 0 1.103758 2.985363 1.029111 10 6 0 1.162458 0.391964 0.395046 11 1 0 1.536253 -0.624524 0.209096 12 1 0 1.819516 1.017481 1.018463 13 6 0 -0.187403 0.663693 0.278815 14 1 0 -0.884756 -0.145705 0.009264 15 6 0 -0.665032 1.977494 0.285638 16 1 0 -1.720606 2.152300 0.022516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100160 0.000000 3 H 1.099650 1.858489 0.000000 4 C 1.382670 2.154762 2.154131 0.000000 5 H 2.154965 2.482903 3.100416 1.100209 0.000000 6 H 2.154563 3.101445 2.482218 1.099558 1.857792 7 C 2.899404 3.567104 3.579887 2.119015 2.388721 8 H 3.681461 4.376232 4.351264 2.576481 2.597554 9 H 2.915307 3.245439 3.801926 2.369896 2.318073 10 C 2.118889 2.392721 2.400444 2.897608 3.571333 11 H 2.576062 2.606232 2.544424 3.679505 4.381882 12 H 2.366605 2.313373 3.038978 2.916994 3.254333 13 C 2.712475 3.402496 2.767608 3.044353 3.876060 14 H 3.438536 4.162106 3.149583 3.894691 4.831780 15 C 3.048806 3.877956 3.338677 2.709251 3.397587 16 H 3.901122 4.835687 4.003324 3.435370 4.154998 6 7 8 9 10 6 H 0.000000 7 C 2.402614 0.000000 8 H 2.551142 1.098854 0.000000 9 H 3.044189 1.100792 1.852732 0.000000 10 C 3.572502 2.828905 3.917007 2.670431 0.000000 11 H 4.342194 3.917003 4.996779 3.727031 1.098884 12 H 3.800444 2.672048 3.728298 2.094035 1.100748 13 C 3.327681 2.421365 3.409033 2.760469 1.381836 14 H 3.988351 3.398122 4.284354 3.846799 2.151512 15 C 2.760558 1.381965 2.153538 2.167295 2.421899 16 H 3.142319 2.152354 2.477969 3.111954 3.398474 11 12 13 14 15 11 H 0.000000 12 H 1.852429 0.000000 13 C 2.152987 2.167941 0.000000 14 H 2.475982 3.112005 1.101855 0.000000 15 C 3.409107 2.762542 1.397944 2.152356 0.000000 16 H 4.284005 3.848661 2.152290 2.445332 1.101829 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 1.464021 -0.677614 -0.249405 2 1 0 2.014416 -1.217798 0.535209 3 1 0 1.316510 -1.232602 -1.187199 4 6 0 1.447185 0.704942 -0.254929 5 1 0 1.987073 1.264925 0.523146 6 1 0 1.283150 1.249375 -1.196052 7 6 0 -0.397190 1.410495 0.513641 8 1 0 -0.295530 2.495605 0.373346 9 1 0 -0.099669 1.044251 1.508170 10 6 0 -0.369769 -1.418276 0.511069 11 1 0 -0.247875 -2.500944 0.367825 12 1 0 -0.078430 -1.049676 1.506509 13 6 0 -1.247994 -0.710352 -0.287076 14 1 0 -1.830434 -1.239321 -1.058465 15 6 0 -1.261832 0.687523 -0.286068 16 1 0 -1.855739 1.205878 -1.055879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758062 3.8594360 2.4544030 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 142.2026488717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000173 -0.000051 -0.008026 Ang= 0.92 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) = 0.111656723571 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 -0.000120772 -0.000194644 -0.000089097 2 1 0.000006435 -0.000039597 0.000005375 3 1 0.000044386 -0.000054558 -0.000007851 4 6 0.000071005 0.000427940 -0.000003321 5 1 0.000059182 0.000008470 0.000018509 6 1 -0.000043419 -0.000009134 -0.000068453 7 6 -0.000134772 -0.000256154 0.000011472 8 1 -0.000026511 -0.000026395 0.000002975 9 1 0.000032343 0.000067881 -0.000050242 10 6 0.000008886 0.000058725 0.000032436 11 1 -0.000005331 -0.000011263 0.000008388 12 1 -0.000032887 -0.000014486 0.000096448 13 6 -0.000153215 0.000382885 -0.000054322 14 1 -0.000014464 0.000019848 0.000032922 15 6 0.000257272 -0.000401934 0.000089971 16 1 0.000051861 0.000042416 -0.000025210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427940 RMS 0.000128321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483824 RMS 0.000075276 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 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08078 -0.00017 0.00966 0.01191 0.01461 Eigenvalues --- 0.01680 0.01870 0.02338 0.02859 0.03002 Eigenvalues --- 0.03324 0.03497 0.03691 0.04222 0.04529 Eigenvalues --- 0.04702 0.04849 0.06121 0.06231 0.06906 Eigenvalues --- 0.08287 0.08990 0.09520 0.09613 0.09866 Eigenvalues --- 0.11261 0.17255 0.19081 0.31647 0.32272 Eigenvalues --- 0.34133 0.34647 0.34944 0.38784 0.39043 Eigenvalues --- 0.39191 0.39621 0.41771 0.42836 0.46776 Eigenvalues --- 0.52965 1.15060 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D32 1 -0.58832 -0.56295 -0.20125 0.17363 -0.17085 D4 D33 D38 R10 R13 1 0.17033 -0.13779 0.13599 0.13335 0.12760 RFO step: Lambda0=2.348181247D-09 Lambda=-1.72108571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08386176 RMS(Int)= 0.00380799 Iteration 2 RMS(Cart)= 0.00468207 RMS(Int)= 0.00109577 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00109576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07900 0.00001 0.00000 -0.00176 -0.00176 2.07724 R2 2.07804 0.00002 0.00000 0.00045 0.00045 2.07849 R3 2.61287 0.00025 0.00000 -0.00383 -0.00488 2.60799 R4 4.00412 0.00008 0.00000 -0.01920 -0.01959 3.98453 R5 2.07909 0.00005 0.00000 0.00117 0.00117 2.08027 R6 2.07786 0.00007 0.00000 -0.00243 -0.00243 2.07544 R7 4.00436 0.00003 0.00000 0.00445 0.00413 4.00849 R8 2.07653 -0.00002 0.00000 0.00054 0.00054 2.07708 R9 2.08020 -0.00001 0.00000 -0.00036 -0.00036 2.07983 R10 2.61154 -0.00014 0.00000 0.00202 0.00272 2.61426 R11 2.07659 0.00001 0.00000 -0.00102 -0.00102 2.07557 R12 2.08011 0.00003 0.00000 -0.00017 -0.00017 2.07994 R13 2.61129 -0.00003 0.00000 -0.00016 0.00021 2.61151 R14 2.08220 -0.00001 0.00000 -0.00042 -0.00042 2.08179 R15 2.64173 -0.00048 0.00000 0.01454 0.01557 2.65731 R16 2.08216 -0.00004 0.00000 0.00024 0.00024 2.08240 A1 2.01253 -0.00003 0.00000 0.01335 0.01316 2.02569 A2 2.09429 0.00000 0.00000 0.00895 0.00949 2.10378 A3 1.57617 -0.00002 0.00000 -0.01261 -0.01058 1.56560 A4 2.09395 0.00004 0.00000 -0.01887 -0.01873 2.07521 A5 1.58436 0.00000 0.00000 0.03869 0.04069 1.62506 A6 1.91816 0.00000 0.00000 -0.02963 -0.03472 1.88344 A7 2.09455 0.00003 0.00000 -0.00319 -0.00269 2.09186 A8 2.09478 -0.00004 0.00000 0.01788 0.01826 2.11304 A9 1.91993 -0.00020 0.00000 0.03715 0.03184 1.95178 A10 2.01141 0.00001 0.00000 -0.01492 -0.01529 1.99613 A11 1.57193 0.00009 0.00000 0.00184 0.00388 1.57582 A12 1.58653 0.00010 0.00000 -0.04410 -0.04204 1.54449 A13 1.77416 -0.00007 0.00000 -0.00537 -0.00425 1.76991 A14 1.55246 -0.00003 0.00000 0.00840 0.00898 1.56143 A15 1.73199 0.00011 0.00000 0.01104 0.00887 1.74086 A16 2.00302 -0.00001 0.00000 0.00483 0.00468 2.00770 A17 2.09509 -0.00002 0.00000 -0.00391 -0.00323 2.09186 A18 2.11514 0.00002 0.00000 -0.00658 -0.00698 2.10816 A19 1.77380 -0.00002 0.00000 0.00280 0.00386 1.77766 A20 1.54925 0.00007 0.00000 -0.01691 -0.01656 1.53269 A21 1.73519 0.00002 0.00000 -0.01040 -0.01224 1.72295 A22 2.00253 0.00000 0.00000 -0.00098 -0.00114 2.00139 A23 2.09434 0.00000 0.00000 0.00778 0.00861 2.10295 A24 2.11648 -0.00003 0.00000 0.00270 0.00187 2.11835 A25 2.08791 0.00005 0.00000 -0.00237 -0.00159 2.08632 A26 2.11549 -0.00003 0.00000 0.00065 -0.00095 2.11454 A27 2.06612 -0.00001 0.00000 -0.00021 0.00048 2.06661 A28 2.11454 0.00008 0.00000 -0.00043 -0.00164 2.11290 A29 2.08913 -0.00010 0.00000 0.01048 0.01106 2.10019 A30 2.06605 0.00002 0.00000 -0.00906 -0.00851 2.05755 D1 0.00378 0.00000 0.00000 -0.10982 -0.10981 -0.10603 D2 2.70032 0.00003 0.00000 -0.11412 -0.11293 2.58740 D3 -1.78029 0.00000 0.00000 -0.13543 -0.13493 -1.91522 D4 -2.69312 -0.00001 0.00000 -0.12190 -0.12308 -2.81619 D5 0.00343 0.00002 0.00000 -0.12620 -0.12620 -0.12277 D6 1.80600 -0.00001 0.00000 -0.14751 -0.14820 1.65780 D7 1.79185 -0.00003 0.00000 -0.14110 -0.14168 1.65017 D8 -1.79478 0.00000 0.00000 -0.14540 -0.14480 -1.93959 D9 0.00779 -0.00003 0.00000 -0.16671 -0.16680 -0.15902 D10 -1.09645 0.00000 0.00000 0.14264 0.14284 -0.95361 D11 0.91097 0.00002 0.00000 0.13817 0.13835 1.04932 D12 3.03171 0.00001 0.00000 0.13705 0.13669 -3.11479 D13 0.91622 -0.00003 0.00000 0.15625 0.15628 1.07250 D14 2.92363 -0.00001 0.00000 0.15178 0.15179 3.07543 D15 -1.23881 -0.00003 0.00000 0.15066 0.15013 -1.08868 D16 3.05307 0.00001 0.00000 0.14529 0.14438 -3.08574 D17 -1.22270 0.00003 0.00000 0.14082 0.13989 -1.08281 D18 0.89804 0.00001 0.00000 0.13970 0.13822 1.03627 D19 -3.06641 0.00005 0.00000 0.14525 0.14589 -2.92052 D20 1.20813 0.00007 0.00000 0.13887 0.13948 1.34761 D21 -0.91159 0.00004 0.00000 0.14319 0.14414 -0.76745 D22 1.08424 0.00002 0.00000 0.13936 0.13925 1.22349 D23 -0.92441 0.00004 0.00000 0.13299 0.13284 -0.79157 D24 -3.04413 0.00001 0.00000 0.13730 0.13750 -2.90663 D25 -0.92725 0.00000 0.00000 0.15464 0.15460 -0.77265 D26 -2.93590 0.00002 0.00000 0.14826 0.14818 -2.78772 D27 1.22757 0.00000 0.00000 0.15257 0.15285 1.38042 D28 1.04376 0.00007 0.00000 -0.02127 -0.02200 1.02176 D29 -1.91941 0.00006 0.00000 -0.02692 -0.02728 -1.94669 D30 2.95128 0.00005 0.00000 -0.02186 -0.02246 2.92883 D31 -0.01189 0.00004 0.00000 -0.02751 -0.02774 -0.03963 D32 -0.60383 0.00004 0.00000 -0.03671 -0.03659 -0.64042 D33 2.71619 0.00002 0.00000 -0.04236 -0.04188 2.67431 D34 1.91964 -0.00001 0.00000 -0.02534 -0.02483 1.89481 D35 -1.04222 -0.00006 0.00000 -0.01276 -0.01196 -1.05418 D36 0.01070 0.00000 0.00000 -0.02472 -0.02450 -0.01379 D37 -2.95116 -0.00004 0.00000 -0.01214 -0.01162 -2.96279 D38 -2.71750 0.00008 0.00000 -0.05134 -0.05170 -2.76920 D39 0.60382 0.00003 0.00000 -0.03875 -0.03883 0.56499 D40 0.00000 0.00006 0.00000 -0.03675 -0.03658 -0.03658 D41 2.96546 0.00006 0.00000 -0.02924 -0.02948 2.93598 D42 -2.96404 0.00001 0.00000 -0.02410 -0.02364 -2.98768 D43 0.00142 0.00001 0.00000 -0.01659 -0.01655 -0.01513 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.295157 0.001800 NO RMS Displacement 0.083726 0.001200 NO Predicted change in Energy=-5.155033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830029 1.396731 -1.348909 2 1 0 2.866263 1.102471 -1.129972 3 1 0 1.263089 0.718531 -2.003416 4 6 0 1.443481 2.718800 -1.263130 5 1 0 2.147886 3.471784 -0.877569 6 1 0 0.660622 3.124055 -1.918190 7 6 0 0.158319 3.059138 0.389751 8 1 0 -0.222909 4.065290 0.165171 9 1 0 1.030438 3.030551 1.060507 10 6 0 1.193050 0.419545 0.407573 11 1 0 1.597770 -0.591207 0.262834 12 1 0 1.847735 1.099934 0.973175 13 6 0 -0.164412 0.653776 0.297043 14 1 0 -0.840899 -0.179554 0.049003 15 6 0 -0.676636 1.963000 0.266717 16 1 0 -1.732380 2.096945 -0.019243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099228 0.000000 3 H 1.099889 1.865605 0.000000 4 C 1.380089 2.157443 2.140477 0.000000 5 H 2.151521 2.488658 3.103353 1.100831 0.000000 6 H 2.162232 3.094017 2.481286 1.098273 1.848178 7 C 2.929361 3.670295 3.525083 2.121200 2.394735 8 H 3.691639 4.471987 4.255791 2.574865 2.657108 9 H 3.018940 3.447600 3.845412 2.380563 2.280245 10 C 2.108521 2.372778 2.430466 2.853163 3.446660 11 H 2.569738 2.533284 2.638809 3.648084 4.255707 12 H 2.341042 2.336800 3.057348 2.790199 3.023412 13 C 2.690527 3.379747 2.708148 3.046930 3.829831 14 H 3.401866 4.095927 3.073394 3.916700 4.808705 15 C 3.035503 3.904277 3.234925 2.721500 3.400551 16 H 3.866403 4.834275 3.848351 3.466995 4.205160 6 7 8 9 10 6 H 0.000000 7 C 2.362862 0.000000 8 H 2.450906 1.099141 0.000000 9 H 3.003022 1.100601 1.855583 0.000000 10 C 3.606526 2.835214 3.918565 2.696316 0.000000 11 H 4.408887 3.925958 5.000737 3.751704 1.098347 12 H 3.723748 2.651979 3.705910 2.098305 1.100659 13 C 3.419097 2.428686 3.414562 2.767599 1.381949 14 H 4.127741 3.406416 4.291166 3.850951 2.150451 15 C 2.812495 1.383404 2.153092 2.164226 2.428543 16 H 3.222951 2.160517 2.487347 3.109766 3.399115 11 12 13 14 15 11 H 0.000000 12 H 1.851223 0.000000 13 C 2.157878 2.169089 0.000000 14 H 2.482396 3.117682 1.101634 0.000000 15 C 3.420074 2.759786 1.406186 2.159842 0.000000 16 H 4.289012 3.846576 2.154367 2.445780 1.101957 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 1.510346 -0.530392 -0.313230 2 1 0 2.149488 -1.089465 0.384794 3 1 0 1.338368 -0.999952 -1.292869 4 6 0 1.373339 0.837879 -0.196149 5 1 0 1.825323 1.362650 0.659511 6 1 0 1.210583 1.468898 -1.080192 7 6 0 -0.562535 1.381789 0.479161 8 1 0 -0.563890 2.463929 0.286592 9 1 0 -0.276352 1.091026 1.501354 10 6 0 -0.193483 -1.428538 0.544769 11 1 0 0.044256 -2.496905 0.452903 12 1 0 0.100700 -0.973124 1.502634 13 6 0 -1.160118 -0.853721 -0.258340 14 1 0 -1.684773 -1.472081 -1.003971 15 6 0 -1.329661 0.541338 -0.307584 16 1 0 -1.971038 0.954889 -1.102518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3685165 3.8728086 2.4594545 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 142.2451361558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998548 0.002890 -0.001208 -0.053771 Ang= 6.18 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) = 0.112465548391 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 -0.002435933 -0.001000289 -0.000580549 2 1 0.000058214 -0.000350488 0.000408493 3 1 0.001694124 -0.001270358 -0.000528292 4 6 0.001760742 0.006335499 0.000045278 5 1 0.001087943 -0.000141252 -0.000767682 6 1 -0.001347718 -0.001400288 -0.001061941 7 6 -0.003057449 -0.003446852 0.000915180 8 1 0.000232378 -0.000047912 0.000510779 9 1 0.000711015 0.000162435 -0.000960211 10 6 -0.000756063 0.001231968 -0.000589089 11 1 -0.000671630 -0.000428152 0.000026346 12 1 -0.000289701 -0.000617274 0.001964582 13 6 -0.002112656 0.007447470 -0.000494778 14 1 -0.000274726 0.000383943 0.000551827 15 6 0.004614340 -0.007550619 0.000783421 16 1 0.000787121 0.000692170 -0.000223365 ------------------------------------------------------------------- Cartesian Forces: Max 0.007550619 RMS 0.002209195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009039651 RMS 0.001287014 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08078 0.00118 0.00971 0.01191 0.01460 Eigenvalues --- 0.01687 0.01870 0.02348 0.02893 0.03011 Eigenvalues --- 0.03322 0.03500 0.03741 0.04239 0.04537 Eigenvalues --- 0.04707 0.04851 0.06124 0.06227 0.06913 Eigenvalues --- 0.08290 0.08987 0.09488 0.09639 0.09872 Eigenvalues --- 0.11218 0.17260 0.18930 0.31647 0.32272 Eigenvalues --- 0.34147 0.34645 0.34975 0.38782 0.39046 Eigenvalues --- 0.39191 0.39616 0.41769 0.42850 0.46764 Eigenvalues --- 0.53030 1.15058 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D32 1 -0.58739 -0.56327 -0.20163 0.17373 -0.17139 D4 D33 R10 D38 R13 1 0.17021 -0.13757 0.13753 0.13640 0.12294 RFO step: Lambda0=7.480808096D-07 Lambda=-1.34066887D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04195078 RMS(Int)= 0.00100095 Iteration 2 RMS(Cart)= 0.00116255 RMS(Int)= 0.00023668 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00023668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07724 0.00023 0.00000 0.00261 0.00261 2.07985 R2 2.07849 0.00022 0.00000 -0.00029 -0.00029 2.07820 R3 2.60799 0.00242 0.00000 0.00553 0.00533 2.61332 R4 3.98453 0.00119 0.00000 0.01477 0.01468 3.99921 R5 2.08027 0.00033 0.00000 -0.00199 -0.00199 2.07828 R6 2.07544 0.00108 0.00000 0.00283 0.00283 2.07827 R7 4.00849 0.00098 0.00000 0.00421 0.00417 4.01266 R8 2.07708 -0.00023 0.00000 -0.00046 -0.00046 2.07661 R9 2.07983 -0.00003 0.00000 -0.00006 -0.00006 2.07978 R10 2.61426 -0.00226 0.00000 -0.00347 -0.00329 2.61097 R11 2.07557 0.00014 0.00000 0.00105 0.00105 2.07662 R12 2.07994 0.00046 0.00000 0.00086 0.00086 2.08081 R13 2.61151 -0.00130 0.00000 0.00017 0.00019 2.61170 R14 2.08179 -0.00025 0.00000 0.00038 0.00038 2.08217 R15 2.65731 -0.00904 0.00000 -0.02148 -0.02128 2.63602 R16 2.08240 -0.00061 0.00000 0.00011 0.00011 2.08251 A1 2.02569 -0.00074 0.00000 -0.01762 -0.01782 2.00788 A2 2.10378 -0.00004 0.00000 -0.00653 -0.00625 2.09752 A3 1.56560 -0.00003 0.00000 -0.00788 -0.00763 1.55797 A4 2.07521 0.00079 0.00000 0.01972 0.01967 2.09488 A5 1.62506 -0.00043 0.00000 -0.02331 -0.02335 1.60171 A6 1.88344 0.00026 0.00000 0.03651 0.03568 1.91911 A7 2.09186 0.00030 0.00000 -0.00139 -0.00109 2.09077 A8 2.11304 -0.00099 0.00000 -0.02140 -0.02127 2.09177 A9 1.95178 -0.00338 0.00000 -0.03599 -0.03689 1.91489 A10 1.99613 0.00072 0.00000 0.02191 0.02152 2.01765 A11 1.57582 0.00173 0.00000 0.01561 0.01586 1.59168 A12 1.54449 0.00202 0.00000 0.03040 0.03029 1.57477 A13 1.76991 -0.00099 0.00000 0.00154 0.00159 1.77150 A14 1.56143 -0.00067 0.00000 -0.02141 -0.02121 1.54022 A15 1.74086 0.00152 0.00000 0.00711 0.00681 1.74766 A16 2.00770 -0.00011 0.00000 -0.00566 -0.00574 2.00196 A17 2.09186 -0.00011 0.00000 -0.00090 -0.00074 2.09113 A18 2.10816 0.00024 0.00000 0.01157 0.01143 2.11959 A19 1.77766 -0.00020 0.00000 0.00084 0.00089 1.77854 A20 1.53269 0.00144 0.00000 0.03234 0.03250 1.56519 A21 1.72295 0.00024 0.00000 -0.00297 -0.00324 1.71971 A22 2.00139 0.00011 0.00000 0.00215 0.00190 2.00329 A23 2.10295 -0.00015 0.00000 -0.00696 -0.00676 2.09618 A24 2.11835 -0.00051 0.00000 -0.00575 -0.00616 2.11219 A25 2.08632 0.00067 0.00000 0.00332 0.00361 2.08993 A26 2.11454 -0.00016 0.00000 -0.00101 -0.00166 2.11288 A27 2.06661 -0.00038 0.00000 -0.00038 -0.00009 2.06652 A28 2.11290 0.00123 0.00000 0.00627 0.00579 2.11869 A29 2.10019 -0.00155 0.00000 -0.01762 -0.01741 2.08278 A30 2.05755 0.00037 0.00000 0.00978 0.01000 2.06755 D1 -0.10603 0.00025 0.00000 0.04892 0.04897 -0.05707 D2 2.58740 0.00051 0.00000 0.05217 0.05221 2.63961 D3 -1.91522 0.00020 0.00000 0.05450 0.05454 -1.86068 D4 -2.81619 0.00038 0.00000 0.06463 0.06464 -2.75155 D5 -0.12277 0.00065 0.00000 0.06789 0.06789 -0.05487 D6 1.65780 0.00034 0.00000 0.07021 0.07022 1.72802 D7 1.65017 0.00037 0.00000 0.06039 0.06020 1.71037 D8 -1.93959 0.00063 0.00000 0.06364 0.06345 -1.87614 D9 -0.15902 0.00032 0.00000 0.06597 0.06577 -0.09324 D10 -0.95361 -0.00023 0.00000 -0.06265 -0.06276 -1.01637 D11 1.04932 0.00018 0.00000 -0.05349 -0.05353 0.99579 D12 -3.11479 -0.00010 0.00000 -0.05440 -0.05465 3.11375 D13 1.07250 -0.00098 0.00000 -0.08124 -0.08116 0.99133 D14 3.07543 -0.00057 0.00000 -0.07209 -0.07194 3.00349 D15 -1.08868 -0.00084 0.00000 -0.07299 -0.07306 -1.16174 D16 -3.08574 -0.00023 0.00000 -0.05988 -0.06027 3.13718 D17 -1.08281 0.00018 0.00000 -0.05073 -0.05105 -1.13385 D18 1.03627 -0.00009 0.00000 -0.05163 -0.05217 0.98410 D19 -2.92052 0.00029 0.00000 -0.05832 -0.05805 -2.97857 D20 1.34761 0.00064 0.00000 -0.04797 -0.04775 1.29986 D21 -0.76745 0.00038 0.00000 -0.05625 -0.05586 -0.82331 D22 1.22349 0.00002 0.00000 -0.05483 -0.05465 1.16884 D23 -0.79157 0.00037 0.00000 -0.04448 -0.04434 -0.83592 D24 -2.90663 0.00011 0.00000 -0.05275 -0.05246 -2.95909 D25 -0.77265 -0.00064 0.00000 -0.07614 -0.07635 -0.84901 D26 -2.78772 -0.00029 0.00000 -0.06579 -0.06605 -2.85376 D27 1.38042 -0.00055 0.00000 -0.07407 -0.07416 1.30625 D28 1.02176 0.00112 0.00000 0.01029 0.01040 1.03217 D29 -1.94669 0.00077 0.00000 0.02010 0.02012 -1.92657 D30 2.92883 0.00089 0.00000 0.01657 0.01661 2.94544 D31 -0.03963 0.00054 0.00000 0.02638 0.02633 -0.01330 D32 -0.64042 0.00092 0.00000 0.02869 0.02884 -0.61158 D33 2.67431 0.00057 0.00000 0.03850 0.03856 2.71288 D34 1.89481 -0.00023 0.00000 0.01392 0.01395 1.90877 D35 -1.05418 -0.00095 0.00000 0.00227 0.00224 -1.05194 D36 -0.01379 -0.00009 0.00000 0.01749 0.01752 0.00373 D37 -2.96279 -0.00081 0.00000 0.00584 0.00581 -2.95698 D38 -2.76920 0.00154 0.00000 0.04937 0.04928 -2.71993 D39 0.56499 0.00082 0.00000 0.03772 0.03756 0.60255 D40 -0.03658 0.00088 0.00000 0.02892 0.02900 -0.00758 D41 2.93598 0.00103 0.00000 0.01670 0.01672 2.95270 D42 -2.98768 0.00006 0.00000 0.01699 0.01703 -2.97065 D43 -0.01513 0.00021 0.00000 0.00478 0.00476 -0.01037 Item Value Threshold Converged? Maximum Force 0.009040 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.136119 0.001800 NO RMS Displacement 0.041949 0.001200 NO Predicted change in Energy=-7.498215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839884 1.419643 -1.329134 2 1 0 2.877123 1.158041 -1.070212 3 1 0 1.328474 0.700677 -1.985612 4 6 0 1.425352 2.738417 -1.291206 5 1 0 2.119726 3.519866 -0.949601 6 1 0 0.617995 3.077771 -1.956422 7 6 0 0.175760 3.048214 0.397403 8 1 0 -0.207475 4.059741 0.203707 9 1 0 1.076568 3.010674 1.028587 10 6 0 1.179455 0.404685 0.406484 11 1 0 1.569457 -0.608863 0.238549 12 1 0 1.824046 1.051072 1.022229 13 6 0 -0.174547 0.654914 0.287609 14 1 0 -0.861453 -0.166347 0.027358 15 6 0 -0.667196 1.959917 0.278956 16 1 0 -1.721724 2.121369 0.002646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100610 0.000000 3 H 1.099735 1.856194 0.000000 4 C 1.382910 2.157328 2.154987 0.000000 5 H 2.152509 2.483227 3.105999 1.099779 0.000000 6 H 2.153112 3.094252 2.481171 1.099773 1.861272 7 C 2.898703 3.608880 3.538141 2.123406 2.411614 8 H 3.675785 4.422384 4.293666 2.578136 2.652819 9 H 2.944975 3.328544 3.805908 2.361612 2.293618 10 C 2.116288 2.372816 2.414941 2.896363 3.525257 11 H 2.577906 2.558281 2.592270 3.683097 4.331386 12 H 2.380127 2.344936 3.068465 2.891033 3.173403 13 C 2.693807 3.377796 2.725564 3.064852 3.873284 14 H 3.413598 4.115291 3.098315 3.925015 4.840460 15 C 3.027094 3.876269 3.270574 2.729511 3.421949 16 H 3.866666 4.819588 3.908355 3.458163 4.197537 6 7 8 9 10 6 H 0.000000 7 C 2.395190 0.000000 8 H 2.512334 1.098896 0.000000 9 H 3.020773 1.100572 1.851954 0.000000 10 C 3.611641 2.827673 3.914604 2.681190 0.000000 11 H 4.394821 3.916866 4.995454 3.737399 1.098901 12 H 3.799267 2.663800 3.721443 2.097333 1.101116 13 C 3.396180 2.421292 3.406019 2.768383 1.382051 14 H 4.080252 3.397962 4.280024 3.853810 2.152932 15 C 2.810379 1.381664 2.150876 2.169505 2.417670 16 H 3.197959 2.148330 2.467927 3.110283 3.395133 11 12 13 14 15 11 H 0.000000 12 H 1.853201 0.000000 13 C 2.154318 2.165867 0.000000 14 H 2.479867 3.111877 1.101835 0.000000 15 C 3.406300 2.754041 1.394923 2.149892 0.000000 16 H 4.282720 3.841558 2.150686 2.444243 1.102018 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 1.405824 -0.755320 -0.284722 2 1 0 1.929101 -1.382820 0.452684 3 1 0 1.190624 -1.246550 -1.244825 4 6 0 1.503132 0.622588 -0.218847 5 1 0 2.060890 1.092259 0.604456 6 1 0 1.416390 1.221968 -1.136845 7 6 0 -0.323546 1.436362 0.495207 8 1 0 -0.163844 2.511037 0.330459 9 1 0 -0.050665 1.079503 1.499918 10 6 0 -0.442496 -1.388612 0.528498 11 1 0 -0.381944 -2.479070 0.406776 12 1 0 -0.128485 -1.016323 1.516048 13 6 0 -1.285793 -0.646989 -0.277053 14 1 0 -1.899457 -1.153753 -1.039055 15 6 0 -1.222500 0.746379 -0.295237 16 1 0 -1.780335 1.287296 -1.076692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3805225 3.8570601 2.4556895 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 142.2135792836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996630 -0.002657 0.001372 0.081973 Ang= -9.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111819420938 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 0.001354762 -0.000964297 0.000426906 2 1 -0.000059141 0.000335394 0.000268063 3 1 0.000048499 0.000208197 -0.000254287 4 6 -0.001059558 -0.001025518 -0.000003258 5 1 -0.000233107 0.000398884 -0.000244532 6 1 -0.000136041 0.000292352 0.000543699 7 6 0.000878376 0.000796334 -0.000195838 8 1 0.000109413 0.000177605 0.000083903 9 1 -0.000115759 -0.000245185 0.000274599 10 6 0.000135294 -0.000040379 0.000103357 11 1 -0.000069723 0.000107022 -0.000179169 12 1 0.000263015 -0.000122291 -0.000487680 13 6 0.000321801 -0.001971956 0.000075024 14 1 0.000101662 -0.000166822 0.000017990 15 6 -0.001306009 0.002466418 -0.000592340 16 1 -0.000233485 -0.000245759 0.000163563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002466418 RMS 0.000652800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578507 RMS 0.000371845 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 7 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08054 -0.00115 0.00980 0.01188 0.01450 Eigenvalues --- 0.01682 0.01875 0.02361 0.02962 0.03033 Eigenvalues --- 0.03348 0.03494 0.03918 0.04357 0.04566 Eigenvalues --- 0.04772 0.04852 0.06138 0.06237 0.06953 Eigenvalues --- 0.08421 0.08992 0.09531 0.09675 0.09868 Eigenvalues --- 0.11279 0.17280 0.19007 0.31648 0.32272 Eigenvalues --- 0.34192 0.34648 0.35073 0.38785 0.39049 Eigenvalues --- 0.39193 0.39640 0.41771 0.42887 0.46780 Eigenvalues --- 0.53365 1.15176 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 0.58740 0.56331 0.19822 -0.17410 -0.17272 D32 D33 D38 R10 R13 1 0.17140 0.13855 -0.13690 -0.13618 -0.12405 RFO step: Lambda0=6.338793353D-07 Lambda=-1.66872361D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08302864 RMS(Int)= 0.00384206 Iteration 2 RMS(Cart)= 0.00480968 RMS(Int)= 0.00137686 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00137686 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07985 -0.00007 0.00000 -0.00208 -0.00208 2.07777 R2 2.07820 -0.00001 0.00000 -0.00046 -0.00046 2.07773 R3 2.61332 0.00055 0.00000 -0.00035 -0.00055 2.61278 R4 3.99921 -0.00037 0.00000 -0.00086 -0.00093 3.99828 R5 2.07828 0.00006 0.00000 0.00308 0.00308 2.08136 R6 2.07827 -0.00014 0.00000 -0.00238 -0.00238 2.07589 R7 4.01266 -0.00035 0.00000 -0.00236 -0.00242 4.01024 R8 2.07661 0.00011 0.00000 0.00061 0.00061 2.07722 R9 2.07978 0.00007 0.00000 0.00073 0.00073 2.08051 R10 2.61097 0.00055 0.00000 -0.00112 -0.00115 2.60982 R11 2.07662 -0.00010 0.00000 -0.00019 -0.00019 2.07643 R12 2.08081 -0.00019 0.00000 -0.00232 -0.00232 2.07849 R13 2.61170 0.00054 0.00000 -0.00018 0.00004 2.61174 R14 2.08217 0.00006 0.00000 -0.00025 -0.00025 2.08191 R15 2.63602 0.00258 0.00000 0.02355 0.02374 2.65976 R16 2.08251 0.00015 0.00000 -0.00053 -0.00053 2.08198 A1 2.00788 0.00017 0.00000 0.01580 0.01568 2.02356 A2 2.09752 -0.00002 0.00000 -0.01024 -0.01035 2.08718 A3 1.55797 0.00024 0.00000 0.03670 0.03918 1.59714 A4 2.09488 -0.00016 0.00000 -0.00594 -0.00518 2.08970 A5 1.60171 0.00025 0.00000 -0.01817 -0.01614 1.58556 A6 1.91911 -0.00039 0.00000 -0.01323 -0.01903 1.90008 A7 2.09077 -0.00011 0.00000 0.00607 0.00633 2.09710 A8 2.09177 0.00039 0.00000 0.01938 0.01991 2.11168 A9 1.91489 0.00096 0.00000 0.02875 0.02265 1.93753 A10 2.01765 -0.00026 0.00000 -0.01933 -0.01980 1.99785 A11 1.59168 -0.00048 0.00000 -0.05159 -0.04914 1.54253 A12 1.57477 -0.00064 0.00000 0.00257 0.00449 1.57927 A13 1.77150 0.00029 0.00000 0.00704 0.00943 1.78092 A14 1.54022 0.00013 0.00000 0.02698 0.02642 1.56664 A15 1.74766 -0.00037 0.00000 -0.03552 -0.03812 1.70954 A16 2.00196 0.00000 0.00000 0.00215 0.00185 2.00381 A17 2.09113 0.00001 0.00000 0.00554 0.00542 2.09654 A18 2.11959 -0.00003 0.00000 -0.00626 -0.00551 2.11408 A19 1.77854 -0.00010 0.00000 -0.01875 -0.01629 1.76226 A20 1.56519 -0.00035 0.00000 -0.03631 -0.03682 1.52837 A21 1.71971 0.00013 0.00000 0.04015 0.03724 1.75695 A22 2.00329 -0.00003 0.00000 -0.00313 -0.00383 1.99946 A23 2.09618 0.00000 0.00000 -0.00401 -0.00413 2.09206 A24 2.11219 0.00015 0.00000 0.01217 0.01325 2.12544 A25 2.08993 -0.00023 0.00000 -0.00547 -0.00563 2.08431 A26 2.11288 0.00001 0.00000 0.00440 0.00475 2.11764 A27 2.06652 0.00020 0.00000 0.00012 -0.00033 2.06619 A28 2.11869 -0.00034 0.00000 -0.00988 -0.00973 2.10896 A29 2.08278 0.00050 0.00000 0.02106 0.02103 2.10381 A30 2.06755 -0.00015 0.00000 -0.01056 -0.01090 2.05665 D1 -0.05707 0.00013 0.00000 0.11262 0.11264 0.05557 D2 2.63961 0.00011 0.00000 0.12329 0.12457 2.76418 D3 -1.86068 0.00014 0.00000 0.15510 0.15618 -1.70450 D4 -2.75155 0.00012 0.00000 0.10964 0.10831 -2.64324 D5 -0.05487 0.00010 0.00000 0.12030 0.12025 0.06537 D6 1.72802 0.00013 0.00000 0.15211 0.15185 1.87988 D7 1.71037 0.00016 0.00000 0.14490 0.14400 1.85437 D8 -1.87614 0.00014 0.00000 0.15556 0.15593 -1.72020 D9 -0.09324 0.00017 0.00000 0.18737 0.18754 0.09430 D10 -1.01637 -0.00013 0.00000 -0.15512 -0.15513 -1.17150 D11 0.99579 -0.00025 0.00000 -0.16846 -0.16795 0.82784 D12 3.11375 -0.00015 0.00000 -0.15896 -0.15841 2.95533 D13 0.99133 0.00005 0.00000 -0.13829 -0.13862 0.85272 D14 3.00349 -0.00008 0.00000 -0.15163 -0.15144 2.85205 D15 -1.16174 0.00003 0.00000 -0.14213 -0.14190 -1.30364 D16 3.13718 -0.00012 0.00000 -0.15664 -0.15601 2.98116 D17 -1.13385 -0.00025 0.00000 -0.16998 -0.16883 -1.30269 D18 0.98410 -0.00014 0.00000 -0.16047 -0.15930 0.82481 D19 -2.97857 -0.00031 0.00000 -0.16007 -0.16068 -3.13925 D20 1.29986 -0.00036 0.00000 -0.16836 -0.16918 1.13068 D21 -0.82331 -0.00033 0.00000 -0.16451 -0.16529 -0.98860 D22 1.16884 -0.00022 0.00000 -0.15136 -0.15134 1.01750 D23 -0.83592 -0.00027 0.00000 -0.15965 -0.15983 -0.99575 D24 -2.95909 -0.00024 0.00000 -0.15580 -0.15594 -3.11503 D25 -0.84901 0.00006 0.00000 -0.13134 -0.13127 -0.98028 D26 -2.85376 0.00001 0.00000 -0.13964 -0.13977 -2.99353 D27 1.30625 0.00004 0.00000 -0.13578 -0.13588 1.17037 D28 1.03217 -0.00023 0.00000 0.02045 0.01750 1.04966 D29 -1.92657 -0.00026 0.00000 0.01754 0.01601 -1.91056 D30 2.94544 -0.00011 0.00000 0.00734 0.00552 2.95096 D31 -0.01330 -0.00014 0.00000 0.00443 0.00403 -0.00926 D32 -0.61158 -0.00015 0.00000 0.01190 0.01093 -0.60065 D33 2.71288 -0.00019 0.00000 0.00899 0.00944 2.72232 D34 1.90877 0.00004 0.00000 0.00991 0.01135 1.92011 D35 -1.05194 0.00012 0.00000 0.01609 0.01899 -1.03294 D36 0.00373 0.00007 0.00000 0.00733 0.00775 0.01148 D37 -2.95698 0.00015 0.00000 0.01351 0.01540 -2.94157 D38 -2.71993 -0.00026 0.00000 -0.00591 -0.00639 -2.72632 D39 0.60255 -0.00018 0.00000 0.00028 0.00126 0.60381 D40 -0.00758 -0.00027 0.00000 0.00218 0.00211 -0.00547 D41 2.95270 -0.00017 0.00000 0.00828 0.00681 2.95952 D42 -2.97065 -0.00015 0.00000 0.00885 0.01022 -2.96043 D43 -0.01037 -0.00005 0.00000 0.01495 0.01493 0.00456 Item Value Threshold Converged? Maximum Force 0.002579 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.332780 0.001800 NO RMS Displacement 0.082772 0.001200 NO Predicted change in Energy=-1.101923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905190 1.423482 -1.300841 2 1 0 2.941024 1.275236 -0.963220 3 1 0 1.504573 0.653773 -1.976067 4 6 0 1.368670 2.697640 -1.318446 5 1 0 1.991715 3.564131 -1.046227 6 1 0 0.505909 2.939334 -1.954021 7 6 0 0.210478 3.059716 0.422508 8 1 0 -0.138208 4.088779 0.255998 9 1 0 1.118607 2.973708 1.038962 10 6 0 1.149331 0.386026 0.381109 11 1 0 1.509043 -0.632121 0.177779 12 1 0 1.824440 0.994148 1.000922 13 6 0 -0.198245 0.673897 0.274858 14 1 0 -0.902350 -0.126500 -0.003249 15 6 0 -0.666705 2.001025 0.291955 16 1 0 -1.722026 2.177514 0.029327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099508 0.000000 3 H 1.099489 1.864260 0.000000 4 C 1.382621 2.149818 2.151355 0.000000 5 H 2.157473 2.479339 3.093880 1.101406 0.000000 6 H 2.163894 3.111381 2.494314 1.098512 1.849887 7 C 2.918774 3.544079 3.635437 2.122128 2.363139 8 H 3.701760 4.345594 4.413628 2.585502 2.551003 9 H 2.914892 3.196052 3.823803 2.386654 2.336436 10 C 2.115796 2.409995 2.398784 2.877526 3.584307 11 H 2.562958 2.643948 2.508505 3.653177 4.397692 12 H 2.342853 2.276758 3.013409 2.913603 3.289927 13 C 2.732973 3.427748 2.822527 3.014859 3.859358 14 H 3.459548 4.202134 3.208444 3.855262 4.804600 15 C 3.079805 3.888180 3.416645 2.687269 3.361730 16 H 3.936319 4.852143 4.093206 3.411660 4.107481 6 7 8 9 10 6 H 0.000000 7 C 2.397845 0.000000 8 H 2.572994 1.099217 0.000000 9 H 3.055246 1.100959 1.853645 0.000000 10 C 3.519404 2.834039 3.922218 2.670172 0.000000 11 H 4.278567 3.921201 5.000645 3.727745 1.098798 12 H 3.775442 2.684401 3.739471 2.101977 1.099887 13 C 3.255140 2.425074 3.415462 2.758095 1.382072 14 H 3.897184 3.401710 4.291818 3.844706 2.149375 15 C 2.701824 1.381058 2.153908 2.165980 2.431905 16 H 3.078593 2.160427 2.492548 3.118090 3.402628 11 12 13 14 15 11 H 0.000000 12 H 1.849808 0.000000 13 C 2.151729 2.172782 0.000000 14 H 2.470473 3.114417 1.101700 0.000000 15 C 3.417656 2.778891 1.407486 2.160796 0.000000 16 H 4.284377 3.862871 2.154775 2.445692 1.101737 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 1.577166 -0.433505 -0.221195 2 1 0 2.193391 -0.817392 0.604527 3 1 0 1.573247 -1.037848 -1.139688 4 6 0 1.290181 0.917354 -0.287991 5 1 0 1.719715 1.611461 0.451475 6 1 0 0.997822 1.387237 -1.236919 7 6 0 -0.625328 1.329541 0.527087 8 1 0 -0.699623 2.418698 0.398644 9 1 0 -0.269121 1.004314 1.516762 10 6 0 -0.126902 -1.460183 0.498997 11 1 0 0.175061 -2.504495 0.339034 12 1 0 0.112849 -1.062562 1.496077 13 6 0 -1.114680 -0.900891 -0.289425 14 1 0 -1.598845 -1.513845 -1.066352 15 6 0 -1.362010 0.484659 -0.279630 16 1 0 -2.035056 0.892581 -1.050625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3668969 3.8584006 2.4522505 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 142.1630112939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993776 0.001381 -0.000776 -0.111387 Ang= 12.79 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) = 0.112111077225 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 -0.003178298 0.003647723 -0.001472442 2 1 0.000265818 -0.000863425 -0.000452513 3 1 0.000177186 -0.000754981 0.000838197 4 6 0.003150843 0.002759456 -0.000603094 5 1 0.000558741 -0.000714043 0.000150229 6 1 -0.000026540 -0.001362753 -0.001541881 7 6 -0.002854809 -0.001622049 0.001533112 8 1 0.000123843 -0.000328202 -0.000104094 9 1 0.000228481 0.000064944 -0.000837708 10 6 -0.002018052 -0.000243350 0.000255844 11 1 -0.000121589 -0.000476001 0.000411015 12 1 -0.000565986 0.000397265 0.001268700 13 6 -0.000393208 0.007628346 -0.000414525 14 1 -0.000298441 0.000539377 0.000279717 15 6 0.004278139 -0.009520479 0.000586084 16 1 0.000673872 0.000848173 0.000103359 ------------------------------------------------------------------- Cartesian Forces: Max 0.009520479 RMS 0.002240959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009429323 RMS 0.001289115 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 8 10 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07976 0.00145 0.00983 0.01188 0.01443 Eigenvalues --- 0.01666 0.01863 0.02360 0.02948 0.03026 Eigenvalues --- 0.03340 0.03495 0.03945 0.04403 0.04578 Eigenvalues --- 0.04804 0.04871 0.06135 0.06235 0.06965 Eigenvalues --- 0.08468 0.08989 0.09490 0.09756 0.09866 Eigenvalues --- 0.11375 0.17236 0.19089 0.31648 0.32274 Eigenvalues --- 0.34229 0.34655 0.35172 0.38783 0.39049 Eigenvalues --- 0.39193 0.39655 0.41773 0.42919 0.46773 Eigenvalues --- 0.53642 1.15197 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 0.58443 0.56275 0.20165 -0.17576 -0.17127 D32 D38 D33 R10 R13 1 0.17003 -0.14055 0.13786 -0.13097 -0.12851 RFO step: Lambda0=1.753081839D-05 Lambda=-8.73360858D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02551425 RMS(Int)= 0.00041428 Iteration 2 RMS(Cart)= 0.00052564 RMS(Int)= 0.00018577 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07777 0.00023 0.00000 0.00140 0.00140 2.07917 R2 2.07773 -0.00005 0.00000 0.00009 0.00009 2.07782 R3 2.61278 -0.00206 0.00000 0.00012 0.00026 2.61303 R4 3.99828 0.00171 0.00000 0.01039 0.01042 4.00870 R5 2.08136 -0.00021 0.00000 -0.00230 -0.00230 2.07906 R6 2.07589 0.00061 0.00000 0.00247 0.00247 2.07836 R7 4.01024 0.00147 0.00000 -0.00777 -0.00770 4.00254 R8 2.07722 -0.00033 0.00000 -0.00085 -0.00085 2.07637 R9 2.08051 -0.00029 0.00000 -0.00033 -0.00033 2.08019 R10 2.60982 -0.00135 0.00000 0.00272 0.00266 2.61248 R11 2.07643 0.00033 0.00000 0.00035 0.00035 2.07678 R12 2.07849 0.00059 0.00000 0.00162 0.00162 2.08010 R13 2.61174 -0.00257 0.00000 -0.00096 -0.00104 2.61070 R14 2.08191 -0.00027 0.00000 0.00041 0.00041 2.08233 R15 2.65976 -0.00943 0.00000 -0.02149 -0.02163 2.63813 R16 2.08198 -0.00053 0.00000 0.00015 0.00015 2.08213 A1 2.02356 -0.00054 0.00000 -0.01256 -0.01270 2.01086 A2 2.08718 0.00020 0.00000 0.00553 0.00547 2.09265 A3 1.59714 -0.00053 0.00000 -0.01593 -0.01584 1.58131 A4 2.08970 0.00045 0.00000 0.00675 0.00696 2.09666 A5 1.58556 -0.00083 0.00000 -0.00982 -0.00981 1.57575 A6 1.90008 0.00096 0.00000 0.02278 0.02237 1.92245 A7 2.09710 0.00038 0.00000 -0.00272 -0.00268 2.09442 A8 2.11168 -0.00117 0.00000 -0.01894 -0.01875 2.09293 A9 1.93753 -0.00316 0.00000 -0.02298 -0.02341 1.91412 A10 1.99785 0.00076 0.00000 0.01583 0.01546 2.01330 A11 1.54253 0.00155 0.00000 0.02777 0.02792 1.57046 A12 1.57927 0.00213 0.00000 0.01567 0.01554 1.59481 A13 1.78092 -0.00101 0.00000 -0.00623 -0.00596 1.77496 A14 1.56664 -0.00039 0.00000 -0.01344 -0.01359 1.55305 A15 1.70954 0.00113 0.00000 0.02036 0.02015 1.72970 A16 2.00381 0.00007 0.00000 -0.00074 -0.00082 2.00299 A17 2.09654 0.00013 0.00000 -0.00008 -0.00022 2.09632 A18 2.11408 -0.00013 0.00000 -0.00002 0.00022 2.11431 A19 1.76226 0.00019 0.00000 0.01168 0.01201 1.77426 A20 1.52837 0.00078 0.00000 0.02185 0.02166 1.55004 A21 1.75695 -0.00001 0.00000 -0.01866 -0.01894 1.73801 A22 1.99946 0.00024 0.00000 0.00404 0.00379 2.00325 A23 2.09206 0.00001 0.00000 0.00067 0.00057 2.09262 A24 2.12544 -0.00061 0.00000 -0.00985 -0.00958 2.11586 A25 2.08431 0.00075 0.00000 0.00387 0.00377 2.08808 A26 2.11764 -0.00007 0.00000 -0.00209 -0.00191 2.11573 A27 2.06619 -0.00057 0.00000 -0.00014 -0.00029 2.06590 A28 2.10896 0.00107 0.00000 0.00553 0.00573 2.11469 A29 2.10381 -0.00162 0.00000 -0.01689 -0.01699 2.08682 A30 2.05665 0.00059 0.00000 0.01156 0.01143 2.06808 D1 0.05557 -0.00023 0.00000 -0.03360 -0.03362 0.02195 D2 2.76418 -0.00012 0.00000 -0.04541 -0.04544 2.71874 D3 -1.70450 -0.00027 0.00000 -0.05197 -0.05181 -1.75631 D4 -2.64324 -0.00035 0.00000 -0.02974 -0.02976 -2.67300 D5 0.06537 -0.00024 0.00000 -0.04155 -0.04159 0.02378 D6 1.87988 -0.00039 0.00000 -0.04810 -0.04796 1.83192 D7 1.85437 -0.00016 0.00000 -0.03572 -0.03581 1.81856 D8 -1.72020 -0.00005 0.00000 -0.04753 -0.04764 -1.76784 D9 0.09430 -0.00020 0.00000 -0.05408 -0.05401 0.04029 D10 -1.17150 0.00024 0.00000 0.04828 0.04814 -1.12336 D11 0.82784 0.00064 0.00000 0.05712 0.05716 0.88500 D12 2.95533 0.00017 0.00000 0.05009 0.05015 3.00548 D13 0.85272 -0.00035 0.00000 0.03488 0.03487 0.88759 D14 2.85205 0.00005 0.00000 0.04372 0.04390 2.89595 D15 -1.30364 -0.00042 0.00000 0.03669 0.03688 -1.26675 D16 2.98116 0.00001 0.00000 0.04339 0.04351 3.02468 D17 -1.30269 0.00041 0.00000 0.05222 0.05254 -1.25015 D18 0.82481 -0.00006 0.00000 0.04520 0.04552 0.87033 D19 -3.13925 0.00066 0.00000 0.04518 0.04500 -3.09426 D20 1.13068 0.00078 0.00000 0.04969 0.04944 1.18012 D21 -0.98860 0.00088 0.00000 0.05024 0.04993 -0.93867 D22 1.01750 0.00022 0.00000 0.04080 0.04098 1.05848 D23 -0.99575 0.00034 0.00000 0.04530 0.04542 -0.95033 D24 -3.11503 0.00044 0.00000 0.04585 0.04591 -3.06912 D25 -0.98028 -0.00047 0.00000 0.02548 0.02533 -0.95495 D26 -2.99353 -0.00035 0.00000 0.02999 0.02977 -2.96376 D27 1.17037 -0.00025 0.00000 0.03054 0.03026 1.20063 D28 1.04966 0.00093 0.00000 -0.00201 -0.00248 1.04718 D29 -1.91056 0.00062 0.00000 -0.00448 -0.00472 -1.91527 D30 2.95096 0.00050 0.00000 0.00391 0.00364 2.95460 D31 -0.00926 0.00019 0.00000 0.00143 0.00141 -0.00786 D32 -0.60065 0.00071 0.00000 0.00134 0.00114 -0.59951 D33 2.72232 0.00040 0.00000 -0.00114 -0.00110 2.72122 D34 1.92011 0.00008 0.00000 0.00369 0.00392 1.92403 D35 -1.03294 -0.00051 0.00000 -0.00653 -0.00608 -1.03902 D36 0.01148 -0.00015 0.00000 0.00175 0.00181 0.01329 D37 -2.94157 -0.00074 0.00000 -0.00847 -0.00819 -2.94977 D38 -2.72632 0.00086 0.00000 0.01580 0.01577 -2.71055 D39 0.60381 0.00027 0.00000 0.00558 0.00577 0.60958 D40 -0.00547 0.00087 0.00000 0.01213 0.01210 0.00663 D41 2.95952 0.00095 0.00000 0.01167 0.01144 2.97096 D42 -2.96043 0.00015 0.00000 0.00158 0.00180 -2.95863 D43 0.00456 0.00023 0.00000 0.00112 0.00114 0.00570 Item Value Threshold Converged? Maximum Force 0.009429 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.104969 0.001800 NO RMS Displacement 0.025514 0.001200 NO Predicted change in Energy=-4.532585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881314 1.433471 -1.304684 2 1 0 2.919192 1.247960 -0.990133 3 1 0 1.449026 0.669749 -1.967132 4 6 0 1.384823 2.723965 -1.316417 5 1 0 2.033543 3.565588 -1.031374 6 1 0 0.541174 2.981143 -1.973471 7 6 0 0.204379 3.049474 0.411801 8 1 0 -0.156707 4.073767 0.245264 9 1 0 1.115993 2.975834 1.024394 10 6 0 1.156363 0.387061 0.392205 11 1 0 1.524068 -0.630484 0.199425 12 1 0 1.813894 1.003129 1.024462 13 6 0 -0.191722 0.665762 0.275584 14 1 0 -0.892826 -0.138981 0.001595 15 6 0 -0.662816 1.979845 0.289032 16 1 0 -1.718252 2.162506 0.030795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100249 0.000000 3 H 1.099537 1.857483 0.000000 4 C 1.382757 2.153913 2.155773 0.000000 5 H 2.154947 2.481426 3.098901 1.100189 0.000000 6 H 2.153727 3.102555 2.483300 1.099820 1.859109 7 C 2.893078 3.546982 3.587696 2.118051 2.386413 8 H 3.677912 4.355749 4.365823 2.576262 2.585584 9 H 2.896413 3.208644 3.791855 2.369621 2.327207 10 C 2.121312 2.399911 2.394167 2.903912 3.591526 11 H 2.578736 2.624876 2.527886 3.683680 4.402437 12 H 2.369528 2.310891 3.032145 2.936851 3.292553 13 C 2.717371 3.408634 2.778821 3.042395 3.881873 14 H 3.445987 4.175956 3.164522 3.888612 4.832649 15 C 3.051402 3.873332 3.356561 2.706290 3.395351 16 H 3.907925 4.835761 4.031338 3.429183 4.144009 6 7 8 9 10 6 H 0.000000 7 C 2.409901 0.000000 8 H 2.569757 1.098769 0.000000 9 H 3.052481 1.100787 1.852637 0.000000 10 C 3.564288 2.827561 3.916318 2.665153 0.000000 11 H 4.327980 3.915198 4.995707 3.721912 1.098985 12 H 3.810506 2.674588 3.730850 2.092519 1.100743 13 C 3.310042 2.420235 3.408320 2.758128 1.381524 14 H 3.961366 3.396819 4.283514 3.844938 2.151388 15 C 2.751565 1.382464 2.154663 2.167236 2.420128 16 H 3.129259 2.151370 2.477366 3.111541 3.397975 11 12 13 14 15 11 H 0.000000 12 H 1.852937 0.000000 13 C 2.151741 2.167287 0.000000 14 H 2.474285 3.110788 1.101920 0.000000 15 C 3.406510 2.762051 1.396039 2.150570 0.000000 16 H 4.282741 3.848063 2.151850 2.445204 1.101815 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 1.456361 -0.699528 -0.237369 2 1 0 1.994367 -1.231171 0.561663 3 1 0 1.311830 -1.271220 -1.165410 4 6 0 1.456263 0.682920 -0.266615 5 1 0 2.010755 1.249342 0.496353 6 1 0 1.288940 1.211449 -1.216490 7 6 0 -0.369953 1.412565 0.519958 8 1 0 -0.251317 2.497064 0.389266 9 1 0 -0.073120 1.032180 1.509366 10 6 0 -0.397824 -1.414817 0.504469 11 1 0 -0.294833 -2.498315 0.352179 12 1 0 -0.108091 -1.060043 1.505382 13 6 0 -1.260435 -0.686418 -0.291738 14 1 0 -1.850387 -1.199976 -1.067910 15 6 0 -1.249854 0.709545 -0.281756 16 1 0 -1.835495 1.245086 -1.046097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3792792 3.8567590 2.4545156 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 142.2051836783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995789 -0.002059 0.000676 0.091648 Ang= -10.52 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) = 0.111684357450 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000144039 -0.000505921 -0.000048165 2 1 -0.000036020 -0.000071482 0.000032902 3 1 -0.000198700 0.000046239 -0.000052867 4 6 -0.000230634 0.000105236 0.000248673 5 1 -0.000086484 0.000056135 0.000113602 6 1 0.000164749 0.000165389 0.000073155 7 6 0.000002259 -0.000392544 -0.000235350 8 1 -0.000109583 -0.000071099 -0.000059449 9 1 0.000018563 0.000169300 0.000053137 10 6 0.000648603 -0.000219776 0.000128873 11 1 0.000165787 0.000088664 -0.000001751 12 1 0.000069211 0.000028085 -0.000122152 13 6 -0.000134892 -0.001120018 -0.000156966 14 1 0.000003730 -0.000075011 0.000003242 15 6 -0.000361378 0.001874732 0.000035719 16 1 -0.000059252 -0.000077931 -0.000012602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874732 RMS 0.000362369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489441 RMS 0.000203619 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 8 10 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08011 0.00011 0.00978 0.01214 0.01442 Eigenvalues --- 0.01693 0.01880 0.02376 0.02959 0.03059 Eigenvalues --- 0.03346 0.03494 0.03954 0.04441 0.04572 Eigenvalues --- 0.04836 0.04879 0.06168 0.06242 0.06967 Eigenvalues --- 0.08458 0.09074 0.09531 0.09821 0.09866 Eigenvalues --- 0.11402 0.17269 0.19097 0.31650 0.32273 Eigenvalues --- 0.34259 0.34662 0.35280 0.38801 0.39059 Eigenvalues --- 0.39211 0.39668 0.41781 0.42948 0.46820 Eigenvalues --- 0.53847 1.15303 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D32 1 -0.58421 -0.56430 -0.20283 0.17640 -0.16937 D4 D38 D33 R10 R13 1 0.16857 0.14100 -0.13740 0.13181 0.12728 RFO step: Lambda0=6.180688827D-08 Lambda=-3.01458517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09154841 RMS(Int)= 0.00452383 Iteration 2 RMS(Cart)= 0.00566507 RMS(Int)= 0.00147366 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00147366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00147366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07917 -0.00001 0.00000 -0.00117 -0.00117 2.07799 R2 2.07782 0.00008 0.00000 0.00120 0.00120 2.07902 R3 2.61303 0.00045 0.00000 -0.00002 -0.00121 2.61182 R4 4.00870 -0.00021 0.00000 -0.01163 -0.01209 3.99661 R5 2.07906 0.00002 0.00000 0.00033 0.00033 2.07939 R6 2.07836 -0.00013 0.00000 -0.00176 -0.00176 2.07660 R7 4.00254 -0.00020 0.00000 0.00314 0.00281 4.00534 R8 2.07637 -0.00002 0.00000 0.00123 0.00123 2.07760 R9 2.08019 0.00003 0.00000 0.00035 0.00035 2.08054 R10 2.61248 -0.00036 0.00000 -0.00775 -0.00699 2.60549 R11 2.07678 -0.00003 0.00000 -0.00137 -0.00137 2.07542 R12 2.08010 -0.00001 0.00000 -0.00005 -0.00005 2.08005 R13 2.61070 0.00067 0.00000 0.00378 0.00424 2.61494 R14 2.08233 0.00005 0.00000 -0.00099 -0.00099 2.08134 R15 2.63813 0.00149 0.00000 0.01877 0.01995 2.65808 R16 2.08213 0.00005 0.00000 -0.00002 -0.00002 2.08210 A1 2.01086 0.00005 0.00000 0.00592 0.00602 2.01688 A2 2.09265 0.00005 0.00000 0.01009 0.01034 2.10299 A3 1.58131 -0.00015 0.00000 -0.03347 -0.03053 1.55078 A4 2.09666 -0.00009 0.00000 -0.01283 -0.01251 2.08415 A5 1.57575 0.00011 0.00000 0.04475 0.04770 1.62344 A6 1.92245 0.00002 0.00000 -0.01668 -0.02368 1.89877 A7 2.09442 0.00003 0.00000 -0.00056 -0.00021 2.09422 A8 2.09293 0.00004 0.00000 0.00648 0.00696 2.09989 A9 1.91412 0.00030 0.00000 0.02554 0.01840 1.93251 A10 2.01330 -0.00007 0.00000 -0.00598 -0.00614 2.00717 A11 1.57046 -0.00014 0.00000 0.01673 0.01942 1.58987 A12 1.59481 -0.00019 0.00000 -0.04495 -0.04190 1.55291 A13 1.77496 0.00008 0.00000 -0.00409 -0.00225 1.77271 A14 1.55305 -0.00002 0.00000 -0.01315 -0.01287 1.54017 A15 1.72970 -0.00002 0.00000 0.02317 0.02024 1.74994 A16 2.00299 -0.00001 0.00000 -0.00400 -0.00420 1.99879 A17 2.09632 -0.00010 0.00000 -0.00798 -0.00734 2.08898 A18 2.11431 0.00010 0.00000 0.00941 0.00930 2.12360 A19 1.77426 0.00004 0.00000 -0.00208 -0.00015 1.77411 A20 1.55004 -0.00006 0.00000 0.00371 0.00400 1.55404 A21 1.73801 -0.00017 0.00000 -0.02274 -0.02556 1.71245 A22 2.00325 -0.00007 0.00000 -0.00309 -0.00329 1.99996 A23 2.09262 0.00008 0.00000 0.01080 0.01151 2.10413 A24 2.11586 0.00007 0.00000 0.00085 0.00036 2.11622 A25 2.08808 -0.00007 0.00000 0.00160 0.00232 2.09040 A26 2.11573 0.00001 0.00000 -0.00387 -0.00527 2.11046 A27 2.06590 0.00005 0.00000 0.00243 0.00299 2.06889 A28 2.11469 -0.00009 0.00000 0.00066 -0.00040 2.11429 A29 2.08682 0.00014 0.00000 0.01070 0.01121 2.09803 A30 2.06808 -0.00006 0.00000 -0.01001 -0.00962 2.05845 D1 0.02195 0.00001 0.00000 -0.11109 -0.11105 -0.08910 D2 2.71874 -0.00001 0.00000 -0.11273 -0.11100 2.60774 D3 -1.75631 -0.00003 0.00000 -0.14877 -0.14791 -1.90423 D4 -2.67300 -0.00003 0.00000 -0.12069 -0.12243 -2.79543 D5 0.02378 -0.00005 0.00000 -0.12234 -0.12237 -0.09859 D6 1.83192 -0.00007 0.00000 -0.15838 -0.15929 1.67263 D7 1.81856 -0.00014 0.00000 -0.15939 -0.16011 1.65845 D8 -1.76784 -0.00016 0.00000 -0.16104 -0.16005 -1.92790 D9 0.04029 -0.00018 0.00000 -0.19708 -0.19697 -0.15668 D10 -1.12336 0.00007 0.00000 0.16456 0.16507 -0.95829 D11 0.88500 -0.00002 0.00000 0.16205 0.16257 1.04757 D12 3.00548 0.00003 0.00000 0.16180 0.16175 -3.11595 D13 0.88759 0.00011 0.00000 0.17076 0.17059 1.05818 D14 2.89595 0.00003 0.00000 0.16825 0.16809 3.06405 D15 -1.26675 0.00007 0.00000 0.16800 0.16727 -1.09948 D16 3.02468 0.00007 0.00000 0.17236 0.17166 -3.08685 D17 -1.25015 -0.00001 0.00000 0.16986 0.16916 -1.08099 D18 0.87033 0.00003 0.00000 0.16961 0.16834 1.03867 D19 -3.09426 0.00006 0.00000 0.16598 0.16638 -2.92788 D20 1.18012 0.00007 0.00000 0.17329 0.17361 1.35373 D21 -0.93867 -0.00003 0.00000 0.16427 0.16498 -0.77369 D22 1.05848 0.00002 0.00000 0.15382 0.15352 1.21200 D23 -0.95033 0.00003 0.00000 0.16114 0.16075 -0.78958 D24 -3.06912 -0.00007 0.00000 0.15212 0.15212 -2.91700 D25 -0.95495 0.00010 0.00000 0.15986 0.16000 -0.79495 D26 -2.96376 0.00011 0.00000 0.16717 0.16723 -2.79653 D27 1.20063 0.00001 0.00000 0.15815 0.15860 1.35924 D28 1.04718 -0.00011 0.00000 -0.02044 -0.02200 1.02518 D29 -1.91527 -0.00006 0.00000 -0.02820 -0.02899 -1.94426 D30 2.95460 -0.00007 0.00000 -0.01285 -0.01399 2.94061 D31 -0.00786 -0.00002 0.00000 -0.02061 -0.02098 -0.02884 D32 -0.59951 -0.00009 0.00000 -0.02110 -0.02133 -0.62084 D33 2.72122 -0.00005 0.00000 -0.02886 -0.02832 2.69290 D34 1.92403 0.00004 0.00000 -0.02030 -0.01938 1.90465 D35 -1.03902 0.00009 0.00000 -0.02163 -0.01996 -1.05898 D36 0.01329 0.00007 0.00000 -0.00667 -0.00627 0.00702 D37 -2.94977 0.00013 0.00000 -0.00801 -0.00685 -2.95662 D38 -2.71055 -0.00012 0.00000 -0.02983 -0.03039 -2.74094 D39 0.60958 -0.00007 0.00000 -0.03117 -0.03097 0.57861 D40 0.00663 -0.00007 0.00000 -0.02769 -0.02757 -0.02094 D41 2.97096 -0.00010 0.00000 -0.01795 -0.01867 2.95229 D42 -2.95863 -0.00001 0.00000 -0.02894 -0.02809 -2.98672 D43 0.00570 -0.00003 0.00000 -0.01920 -0.01919 -0.01350 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.337183 0.001800 NO RMS Displacement 0.091425 0.001200 NO Predicted change in Energy=-2.487567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825301 1.405710 -1.344236 2 1 0 2.858478 1.109188 -1.112287 3 1 0 1.270596 0.719312 -2.001152 4 6 0 1.442803 2.731773 -1.270078 5 1 0 2.149600 3.488035 -0.896830 6 1 0 0.653427 3.119053 -1.929209 7 6 0 0.162118 3.051395 0.388271 8 1 0 -0.223286 4.059384 0.178159 9 1 0 1.051653 3.028247 1.036602 10 6 0 1.191346 0.414498 0.413166 11 1 0 1.599517 -0.593350 0.258829 12 1 0 1.836363 1.084717 1.001669 13 6 0 -0.166792 0.649798 0.291059 14 1 0 -0.845738 -0.181361 0.043503 15 6 0 -0.673743 1.961637 0.266797 16 1 0 -1.730197 2.101753 -0.012918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099627 0.000000 3 H 1.100171 1.861035 0.000000 4 C 1.382117 2.159124 2.148051 0.000000 5 H 2.154395 2.491554 3.107732 1.100366 0.000000 6 H 2.156624 3.093407 2.478877 1.098888 1.854855 7 C 2.911363 3.646121 3.518050 2.119536 2.406704 8 H 3.681899 4.457148 4.258774 2.576003 2.666951 9 H 2.983211 3.400754 3.821919 2.358318 2.270474 10 C 2.114915 2.364092 2.434774 2.875118 3.475769 11 H 2.572361 2.522613 2.634158 3.663135 4.277364 12 H 2.367791 2.348218 3.077426 2.833464 3.078693 13 C 2.685894 3.366404 2.706501 3.059831 3.851277 14 H 3.402802 4.089325 3.077450 3.930555 4.829155 15 C 3.024847 3.886531 3.235339 2.726694 3.413968 16 H 3.859851 4.821798 3.856031 3.470635 4.213775 6 7 8 9 10 6 H 0.000000 7 C 2.369953 0.000000 8 H 2.468572 1.099420 0.000000 9 H 2.993805 1.100973 1.850847 0.000000 10 C 3.618107 2.830752 3.916836 2.690701 0.000000 11 H 4.411863 3.920081 4.997704 3.744470 1.098263 12 H 3.758711 2.654651 3.710655 2.096259 1.100716 13 C 3.420463 2.425963 3.411922 2.774430 1.383769 14 H 4.126963 3.403725 4.288297 3.858487 2.154394 15 C 2.814859 1.378764 2.147396 2.169619 2.427678 16 H 3.223156 2.154908 2.477824 3.114253 3.400558 11 12 13 14 15 11 H 0.000000 12 H 1.850356 0.000000 13 C 2.160163 2.169505 0.000000 14 H 2.489050 3.116842 1.101397 0.000000 15 C 3.419902 2.758561 1.406595 2.161454 0.000000 16 H 4.292367 3.845010 2.155182 2.449093 1.101802 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 1.443297 -0.673227 -0.311854 2 1 0 2.010590 -1.298549 0.392653 3 1 0 1.232233 -1.131485 -1.289519 4 6 0 1.459483 0.704023 -0.197094 5 1 0 1.973317 1.179187 0.652023 6 1 0 1.355518 1.336260 -1.089856 7 6 0 -0.415129 1.422096 0.483077 8 1 0 -0.315943 2.502164 0.303246 9 1 0 -0.132498 1.099849 1.497186 10 6 0 -0.346168 -1.407166 0.543722 11 1 0 -0.211019 -2.492468 0.443552 12 1 0 -0.030129 -0.993844 1.513702 13 6 0 -1.241580 -0.731927 -0.266899 14 1 0 -1.828932 -1.287753 -1.014663 15 6 0 -1.264958 0.673991 -0.303765 16 1 0 -1.862809 1.159902 -1.091440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3669508 3.8691993 2.4594325 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 142.2211823695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.001599 -0.001155 -0.010967 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112181408020 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326659 0.000819046 -0.000335701 2 1 0.000225337 0.000132341 0.000236829 3 1 0.000955403 -0.000423461 0.000063305 4 6 0.001065575 0.000853994 -0.001416912 5 1 0.000419403 -0.000145588 -0.000543593 6 1 -0.000775902 -0.000378741 -0.000431206 7 6 -0.000040325 0.002123248 0.001378590 8 1 0.000196535 0.000206747 0.000202748 9 1 -0.000167357 -0.000660243 -0.000062599 10 6 -0.003886792 0.001186030 -0.000758204 11 1 -0.000835448 -0.000491453 0.000041804 12 1 -0.000106553 -0.000113496 0.000458911 13 6 0.000519566 0.006948921 0.000882804 14 1 0.000040923 0.000475642 -0.000043458 15 6 0.002250157 -0.010979511 0.000582348 16 1 0.000466135 0.000446524 -0.000255668 ------------------------------------------------------------------- Cartesian Forces: Max 0.010979511 RMS 0.002085032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008766501 RMS 0.001137537 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 12 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07978 0.00163 0.00965 0.01216 0.01442 Eigenvalues --- 0.01702 0.01765 0.02358 0.02963 0.03018 Eigenvalues --- 0.03367 0.03491 0.03977 0.04456 0.04690 Eigenvalues --- 0.04827 0.05294 0.06170 0.06233 0.07058 Eigenvalues --- 0.08478 0.09071 0.09546 0.09863 0.09894 Eigenvalues --- 0.11361 0.17287 0.18953 0.31655 0.32274 Eigenvalues --- 0.34309 0.34661 0.35444 0.38871 0.39080 Eigenvalues --- 0.39333 0.39663 0.41807 0.42987 0.47317 Eigenvalues --- 0.53959 1.15394 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 -0.58172 -0.56798 -0.20029 0.17920 0.17091 D32 D38 D33 R10 R13 1 -0.16778 0.14576 -0.13463 0.13342 0.12290 RFO step: Lambda0=3.676276241D-06 Lambda=-8.31410732D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04880096 RMS(Int)= 0.00129233 Iteration 2 RMS(Cart)= 0.00162053 RMS(Int)= 0.00041917 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00041917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07799 0.00023 0.00000 0.00127 0.00127 2.07926 R2 2.07902 -0.00026 0.00000 -0.00077 -0.00077 2.07826 R3 2.61182 -0.00042 0.00000 0.00197 0.00161 2.61343 R4 3.99661 0.00095 0.00000 0.00388 0.00373 4.00033 R5 2.07939 -0.00002 0.00000 -0.00044 -0.00044 2.07895 R6 2.07660 0.00068 0.00000 0.00142 0.00142 2.07802 R7 4.00534 0.00155 0.00000 0.00546 0.00537 4.01071 R8 2.07760 0.00008 0.00000 -0.00089 -0.00089 2.07671 R9 2.08054 -0.00016 0.00000 -0.00056 -0.00056 2.07998 R10 2.60549 0.00192 0.00000 0.00658 0.00678 2.61226 R11 2.07542 0.00013 0.00000 0.00104 0.00104 2.07646 R12 2.08005 0.00011 0.00000 0.00032 0.00032 2.08037 R13 2.61494 -0.00368 0.00000 -0.00390 -0.00373 2.61122 R14 2.08134 -0.00037 0.00000 0.00074 0.00074 2.08208 R15 2.65808 -0.00877 0.00000 -0.01983 -0.01947 2.63860 R16 2.08210 -0.00033 0.00000 0.00021 0.00021 2.08232 A1 2.01688 -0.00027 0.00000 -0.00484 -0.00483 2.01205 A2 2.10299 -0.00012 0.00000 -0.00666 -0.00667 2.09632 A3 1.55078 0.00064 0.00000 0.01530 0.01615 1.56692 A4 2.08415 0.00043 0.00000 0.00759 0.00774 2.09189 A5 1.62344 -0.00049 0.00000 -0.02632 -0.02550 1.59794 A6 1.89877 -0.00027 0.00000 0.01837 0.01637 1.91514 A7 2.09422 0.00018 0.00000 -0.00143 -0.00125 2.09296 A8 2.09989 -0.00035 0.00000 -0.00462 -0.00456 2.09533 A9 1.93251 -0.00177 0.00000 -0.00922 -0.01123 1.92129 A10 2.00717 0.00021 0.00000 0.00528 0.00523 2.01240 A11 1.58987 0.00065 0.00000 -0.00897 -0.00824 1.58164 A12 1.55291 0.00118 0.00000 0.02194 0.02280 1.57571 A13 1.77271 -0.00047 0.00000 0.00042 0.00089 1.77359 A14 1.54017 0.00031 0.00000 0.00781 0.00790 1.54808 A15 1.74994 0.00021 0.00000 -0.00957 -0.01036 1.73958 A16 1.99879 0.00011 0.00000 0.00402 0.00397 2.00276 A17 2.08898 0.00050 0.00000 0.00302 0.00325 2.09223 A18 2.12360 -0.00066 0.00000 -0.00637 -0.00645 2.11715 A19 1.77411 -0.00033 0.00000 0.00029 0.00085 1.77496 A20 1.55404 0.00017 0.00000 0.00064 0.00076 1.55481 A21 1.71245 0.00103 0.00000 0.01637 0.01554 1.72799 A22 1.99996 0.00032 0.00000 0.00238 0.00229 2.00226 A23 2.10413 -0.00047 0.00000 -0.00786 -0.00768 2.09646 A24 2.11622 -0.00018 0.00000 -0.00111 -0.00129 2.11493 A25 2.09040 0.00008 0.00000 -0.00198 -0.00177 2.08863 A26 2.11046 0.00042 0.00000 0.00380 0.00339 2.11385 A27 2.06889 -0.00046 0.00000 -0.00209 -0.00193 2.06697 A28 2.11429 0.00054 0.00000 0.00297 0.00257 2.11686 A29 2.09803 -0.00082 0.00000 -0.01173 -0.01155 2.08648 A30 2.05845 0.00031 0.00000 0.00765 0.00780 2.06625 D1 -0.08910 0.00010 0.00000 0.05775 0.05779 -0.03131 D2 2.60774 0.00027 0.00000 0.05710 0.05761 2.66535 D3 -1.90423 0.00039 0.00000 0.07628 0.07653 -1.82770 D4 -2.79543 0.00008 0.00000 0.06909 0.06863 -2.72680 D5 -0.09859 0.00026 0.00000 0.06844 0.06845 -0.03014 D6 1.67263 0.00038 0.00000 0.08763 0.08736 1.75999 D7 1.65845 0.00066 0.00000 0.08590 0.08569 1.74414 D8 -1.92790 0.00083 0.00000 0.08524 0.08551 -1.84239 D9 -0.15668 0.00096 0.00000 0.10443 0.10442 -0.05226 D10 -0.95829 -0.00033 0.00000 -0.08913 -0.08896 -1.04725 D11 1.04757 0.00002 0.00000 -0.08654 -0.08637 0.96120 D12 -3.11595 -0.00007 0.00000 -0.08645 -0.08642 3.08081 D13 1.05818 -0.00057 0.00000 -0.09331 -0.09332 0.96487 D14 3.06405 -0.00023 0.00000 -0.09071 -0.09073 2.97331 D15 -1.09948 -0.00032 0.00000 -0.09062 -0.09078 -1.19026 D16 -3.08685 -0.00039 0.00000 -0.09139 -0.09165 3.10469 D17 -1.08099 -0.00005 0.00000 -0.08879 -0.08906 -1.17005 D18 1.03867 -0.00014 0.00000 -0.08871 -0.08911 0.94956 D19 -2.92788 0.00007 0.00000 -0.08547 -0.08531 -3.01320 D20 1.35373 -0.00008 0.00000 -0.09125 -0.09112 1.26261 D21 -0.77369 0.00052 0.00000 -0.08555 -0.08525 -0.85894 D22 1.21200 0.00004 0.00000 -0.07729 -0.07736 1.13464 D23 -0.78958 -0.00011 0.00000 -0.08307 -0.08316 -0.87275 D24 -2.91700 0.00049 0.00000 -0.07737 -0.07729 -2.99429 D25 -0.79495 -0.00018 0.00000 -0.08294 -0.08290 -0.87785 D26 -2.79653 -0.00033 0.00000 -0.08873 -0.08870 -2.88523 D27 1.35924 0.00027 0.00000 -0.08302 -0.08283 1.27641 D28 1.02518 0.00068 0.00000 0.01158 0.01120 1.03639 D29 -1.94426 0.00048 0.00000 0.01853 0.01832 -1.92594 D30 2.94061 0.00045 0.00000 0.00687 0.00661 2.94722 D31 -0.02884 0.00024 0.00000 0.01383 0.01373 -0.01511 D32 -0.62084 0.00033 0.00000 0.00973 0.00971 -0.61114 D33 2.69290 0.00013 0.00000 0.01669 0.01682 2.70972 D34 1.90465 -0.00033 0.00000 0.00743 0.00766 1.91231 D35 -1.05898 -0.00055 0.00000 0.00941 0.00984 -1.04914 D36 0.00702 -0.00045 0.00000 -0.00116 -0.00103 0.00599 D37 -2.95662 -0.00067 0.00000 0.00082 0.00115 -2.95547 D38 -2.74094 0.00048 0.00000 0.01810 0.01793 -2.72301 D39 0.57861 0.00026 0.00000 0.02008 0.02011 0.59871 D40 -0.02094 0.00016 0.00000 0.01471 0.01474 -0.00620 D41 2.95229 0.00025 0.00000 0.00606 0.00586 2.95815 D42 -2.98672 -0.00011 0.00000 0.01666 0.01689 -2.96983 D43 -0.01350 -0.00002 0.00000 0.00801 0.00801 -0.00549 Item Value Threshold Converged? Maximum Force 0.008767 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.180068 0.001800 NO RMS Displacement 0.048725 0.001200 NO Predicted change in Energy=-4.956157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855229 1.419894 -1.323472 2 1 0 2.893471 1.181828 -1.047726 3 1 0 1.365884 0.690286 -1.985059 4 6 0 1.413405 2.730124 -1.297142 5 1 0 2.092793 3.531844 -0.971605 6 1 0 0.593337 3.048137 -1.957112 7 6 0 0.183624 3.050468 0.402713 8 1 0 -0.192551 4.065925 0.215555 9 1 0 1.084872 3.001757 1.032691 10 6 0 1.172059 0.400572 0.401482 11 1 0 1.556606 -0.613972 0.227661 12 1 0 1.823413 1.040773 1.016160 13 6 0 -0.180261 0.659063 0.284117 14 1 0 -0.870906 -0.158110 0.021105 15 6 0 -0.667128 1.967717 0.281209 16 1 0 -1.722401 2.133484 0.010767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100299 0.000000 3 H 1.099766 1.858421 0.000000 4 C 1.382969 2.156391 2.153236 0.000000 5 H 2.154200 2.483839 3.103214 1.100135 0.000000 6 H 2.155237 3.098502 2.481345 1.099639 1.858377 7 C 2.903919 3.597062 3.559446 2.122378 2.401124 8 H 3.682864 4.408790 4.320458 2.579091 2.630093 9 H 2.940620 3.303227 3.811651 2.368510 2.305233 10 C 2.116886 2.381978 2.411863 2.893161 3.540901 11 H 2.575229 2.576571 2.575577 3.678112 4.348968 12 H 2.370364 2.329066 3.056058 2.893679 3.198314 13 C 2.703040 3.390415 2.746034 3.054414 3.872529 14 H 3.424879 4.136226 3.122131 3.911233 4.835777 15 C 3.039308 3.880922 3.301657 2.720491 3.410747 16 H 3.884435 4.830354 3.950145 3.449620 4.180450 6 7 8 9 10 6 H 0.000000 7 C 2.395130 0.000000 8 H 2.524677 1.098950 0.000000 9 H 3.030294 1.100678 1.852560 0.000000 10 C 3.592700 2.828242 3.915552 2.678094 0.000000 11 H 4.371747 3.917122 4.996112 3.734180 1.098813 12 H 3.792486 2.665351 3.722449 2.095512 1.100885 13 C 3.365893 2.421837 3.407574 2.765708 1.381797 14 H 4.041952 3.398916 4.282575 3.851381 2.151865 15 C 2.786783 1.382350 2.152210 2.168748 2.419302 16 H 3.173606 2.151142 2.473197 3.111110 3.396107 11 12 13 14 15 11 H 0.000000 12 H 1.852323 0.000000 13 C 2.154185 2.167095 0.000000 14 H 2.478567 3.112364 1.101788 0.000000 15 C 3.407783 2.757204 1.396289 2.151353 0.000000 16 H 4.283392 3.844168 2.151007 2.444699 1.101916 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 1.447545 -0.695021 -0.270418 2 1 0 1.996819 -1.274381 0.486747 3 1 0 1.271846 -1.215047 -1.223406 4 6 0 1.464811 0.687344 -0.233407 5 1 0 2.004331 1.207994 0.571663 6 1 0 1.331483 1.264763 -1.159700 7 6 0 -0.386417 1.419836 0.502052 8 1 0 -0.274336 2.501765 0.345346 9 1 0 -0.099093 1.067192 1.504339 10 6 0 -0.381125 -1.408329 0.522277 11 1 0 -0.270886 -2.494104 0.394490 12 1 0 -0.080521 -1.028229 1.510766 13 6 0 -1.255470 -0.700928 -0.280511 14 1 0 -1.845132 -1.231897 -1.044910 15 6 0 -1.255025 0.695309 -0.292601 16 1 0 -1.840419 1.212671 -1.069690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777706 3.8571517 2.4543654 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 142.2004175814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000569 0.001145 0.008162 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) = 0.111700276480 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.000121106 -0.000088071 0.000155052 2 1 -0.000054873 0.000099637 0.000122283 3 1 0.000195288 -0.000079325 0.000013292 4 6 -0.000310733 0.000016948 0.000072524 5 1 -0.000052800 0.000068414 -0.000097672 6 1 -0.000096655 -0.000073960 0.000114309 7 6 -0.000104439 -0.000285656 -0.000068464 8 1 0.000126099 0.000036054 0.000031901 9 1 0.000003580 -0.000122349 -0.000066852 10 6 0.000451528 -0.000017137 -0.000157262 11 1 -0.000131042 -0.000041858 -0.000074683 12 1 0.000058864 -0.000090806 0.000021625 13 6 0.000106868 -0.000862497 0.000023870 14 1 -0.000016097 -0.000070636 0.000035298 15 6 -0.000241170 0.001524730 -0.000131754 16 1 -0.000055525 -0.000013488 0.000006534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524730 RMS 0.000282563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161203 RMS 0.000151927 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 8 10 11 12 13 14 15 16 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 --- -0.07964 0.00135 0.00956 0.01225 0.01427 Eigenvalues --- 0.01705 0.01824 0.02358 0.02970 0.03035 Eigenvalues --- 0.03370 0.03489 0.03968 0.04453 0.04690 Eigenvalues --- 0.04829 0.05265 0.06178 0.06240 0.07058 Eigenvalues --- 0.08517 0.09086 0.09532 0.09878 0.09889 Eigenvalues --- 0.11411 0.17282 0.19050 0.31655 0.32273 Eigenvalues --- 0.34322 0.34663 0.35539 0.38875 0.39083 Eigenvalues --- 0.39348 0.39677 0.41810 0.43010 0.47356 Eigenvalues --- 0.54125 1.15492 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 -0.58196 -0.56692 -0.19665 0.18001 0.17289 D32 D38 D33 R10 R13 1 -0.16732 0.14775 -0.13515 0.13248 0.12447 RFO step: Lambda0=1.070533173D-07 Lambda=-1.24035831D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03063931 RMS(Int)= 0.00050035 Iteration 2 RMS(Cart)= 0.00062455 RMS(Int)= 0.00016546 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07926 -0.00004 0.00000 -0.00031 -0.00031 2.07895 R2 2.07826 -0.00004 0.00000 -0.00054 -0.00054 2.07772 R3 2.61343 0.00016 0.00000 -0.00048 -0.00058 2.61285 R4 4.00033 -0.00018 0.00000 0.00385 0.00381 4.00415 R5 2.07895 -0.00001 0.00000 0.00019 0.00019 2.07914 R6 2.07802 -0.00002 0.00000 -0.00026 -0.00026 2.07776 R7 4.01071 -0.00022 0.00000 -0.00744 -0.00748 4.00324 R8 2.07671 -0.00002 0.00000 -0.00020 -0.00020 2.07651 R9 2.07998 -0.00003 0.00000 0.00018 0.00018 2.08016 R10 2.61226 -0.00038 0.00000 -0.00345 -0.00341 2.60885 R11 2.07646 0.00000 0.00000 0.00027 0.00027 2.07672 R12 2.08037 -0.00001 0.00000 -0.00030 -0.00030 2.08007 R13 2.61122 0.00033 0.00000 0.00087 0.00094 2.61216 R14 2.08208 0.00005 0.00000 0.00008 0.00008 2.08216 R15 2.63860 0.00116 0.00000 0.00727 0.00737 2.64598 R16 2.08232 0.00005 0.00000 -0.00021 -0.00021 2.08211 A1 2.01205 -0.00002 0.00000 -0.00089 -0.00089 2.01117 A2 2.09632 -0.00002 0.00000 -0.00264 -0.00264 2.09369 A3 1.56692 -0.00003 0.00000 0.00904 0.00938 1.57630 A4 2.09189 0.00004 0.00000 0.00434 0.00440 2.09629 A5 1.59794 -0.00004 0.00000 -0.01722 -0.01691 1.58104 A6 1.91514 0.00004 0.00000 0.00566 0.00489 1.92002 A7 2.09296 -0.00008 0.00000 0.00112 0.00116 2.09412 A8 2.09533 0.00009 0.00000 0.00000 0.00003 2.09537 A9 1.92129 0.00018 0.00000 -0.00198 -0.00277 1.91852 A10 2.01240 -0.00001 0.00000 -0.00011 -0.00010 2.01230 A11 1.58164 -0.00006 0.00000 -0.01208 -0.01178 1.56985 A12 1.57571 -0.00014 0.00000 0.01171 0.01205 1.58776 A13 1.77359 0.00001 0.00000 -0.00052 -0.00027 1.77332 A14 1.54808 -0.00007 0.00000 0.00062 0.00063 1.54871 A15 1.73958 -0.00001 0.00000 -0.00720 -0.00752 1.73206 A16 2.00276 0.00000 0.00000 -0.00060 -0.00062 2.00213 A17 2.09223 -0.00002 0.00000 0.00385 0.00391 2.09614 A18 2.11715 0.00005 0.00000 -0.00042 -0.00045 2.11670 A19 1.77496 0.00007 0.00000 -0.00040 -0.00016 1.77480 A20 1.55481 0.00002 0.00000 -0.00370 -0.00368 1.55112 A21 1.72799 -0.00009 0.00000 0.00761 0.00726 1.73526 A22 2.00226 0.00001 0.00000 0.00116 0.00114 2.00340 A23 2.09646 0.00000 0.00000 -0.00378 -0.00373 2.09273 A24 2.11493 -0.00001 0.00000 0.00120 0.00121 2.11614 A25 2.08863 -0.00001 0.00000 0.00008 0.00012 2.08875 A26 2.11385 -0.00005 0.00000 0.00168 0.00160 2.11545 A27 2.06697 0.00006 0.00000 -0.00151 -0.00149 2.06548 A28 2.11686 -0.00008 0.00000 -0.00298 -0.00310 2.11376 A29 2.08648 0.00006 0.00000 0.00459 0.00465 2.09113 A30 2.06625 0.00001 0.00000 -0.00138 -0.00134 2.06491 D1 -0.03131 0.00004 0.00000 0.03603 0.03603 0.00473 D2 2.66535 0.00004 0.00000 0.03861 0.03880 2.70416 D3 -1.82770 0.00003 0.00000 0.05202 0.05214 -1.77556 D4 -2.72680 0.00003 0.00000 0.03420 0.03401 -2.69279 D5 -0.03014 0.00003 0.00000 0.03678 0.03678 0.00664 D6 1.75999 0.00002 0.00000 0.05019 0.05011 1.81010 D7 1.74414 0.00003 0.00000 0.04986 0.04978 1.79392 D8 -1.84239 0.00003 0.00000 0.05243 0.05255 -1.78984 D9 -0.05226 0.00002 0.00000 0.06585 0.06589 0.01363 D10 -1.04725 -0.00009 0.00000 -0.05623 -0.05618 -1.10343 D11 0.96120 -0.00007 0.00000 -0.05589 -0.05584 0.90536 D12 3.08081 -0.00009 0.00000 -0.05474 -0.05470 3.02611 D13 0.96487 -0.00012 0.00000 -0.05701 -0.05703 0.90783 D14 2.97331 -0.00010 0.00000 -0.05668 -0.05669 2.91662 D15 -1.19026 -0.00011 0.00000 -0.05552 -0.05555 -1.24582 D16 3.10469 -0.00008 0.00000 -0.05842 -0.05844 3.04625 D17 -1.17005 -0.00005 0.00000 -0.05808 -0.05809 -1.22814 D18 0.94956 -0.00007 0.00000 -0.05692 -0.05696 0.89260 D19 -3.01320 -0.00015 0.00000 -0.06015 -0.06013 -3.07332 D20 1.26261 -0.00014 0.00000 -0.05963 -0.05961 1.20300 D21 -0.85894 -0.00018 0.00000 -0.05876 -0.05870 -0.91764 D22 1.13464 -0.00009 0.00000 -0.05558 -0.05563 1.07901 D23 -0.87275 -0.00007 0.00000 -0.05506 -0.05511 -0.92785 D24 -2.99429 -0.00011 0.00000 -0.05419 -0.05420 -3.04849 D25 -0.87785 -0.00008 0.00000 -0.05551 -0.05549 -0.93334 D26 -2.88523 -0.00006 0.00000 -0.05500 -0.05497 -2.94020 D27 1.27641 -0.00010 0.00000 -0.05413 -0.05406 1.22235 D28 1.03639 -0.00005 0.00000 0.00897 0.00874 1.04512 D29 -1.92594 -0.00004 0.00000 0.00759 0.00746 -1.91848 D30 2.94722 -0.00005 0.00000 0.00500 0.00485 2.95207 D31 -0.01511 -0.00004 0.00000 0.00362 0.00357 -0.01154 D32 -0.61114 0.00003 0.00000 0.01280 0.01276 -0.59838 D33 2.70972 0.00004 0.00000 0.01142 0.01148 2.72120 D34 1.91231 0.00005 0.00000 0.00989 0.01000 1.92232 D35 -1.04914 0.00007 0.00000 0.00840 0.00863 -1.04051 D36 0.00599 0.00002 0.00000 0.00668 0.00673 0.01272 D37 -2.95547 0.00004 0.00000 0.00519 0.00536 -2.95011 D38 -2.72301 0.00002 0.00000 0.01045 0.01039 -2.71263 D39 0.59871 0.00004 0.00000 0.00896 0.00901 0.60773 D40 -0.00620 -0.00001 0.00000 0.00654 0.00653 0.00033 D41 2.95815 -0.00002 0.00000 0.00850 0.00839 2.96653 D42 -2.96983 0.00001 0.00000 0.00491 0.00502 -2.96482 D43 -0.00549 0.00000 0.00000 0.00688 0.00687 0.00139 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.113060 0.001800 NO RMS Displacement 0.030630 0.001200 NO Predicted change in Energy=-6.674605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874092 1.429031 -1.310104 2 1 0 2.912257 1.229018 -1.005965 3 1 0 1.425713 0.673836 -1.971540 4 6 0 1.392019 2.724930 -1.309953 5 1 0 2.048128 3.555638 -1.010012 6 1 0 0.554885 3.001137 -1.967082 7 6 0 0.197372 3.050511 0.408921 8 1 0 -0.165415 4.073133 0.235474 9 1 0 1.107585 2.983274 1.024304 10 6 0 1.162359 0.390497 0.394195 11 1 0 1.533916 -0.626550 0.206414 12 1 0 1.818863 1.013247 1.020915 13 6 0 -0.187747 0.663362 0.278017 14 1 0 -0.886495 -0.144969 0.008972 15 6 0 -0.665126 1.979640 0.285510 16 1 0 -1.720962 2.154053 0.023279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100133 0.000000 3 H 1.099482 1.857519 0.000000 4 C 1.382660 2.154364 2.155416 0.000000 5 H 2.154716 2.481914 3.101083 1.100236 0.000000 6 H 2.154865 3.101831 2.484892 1.099501 1.858287 7 C 2.897522 3.562350 3.581061 2.118421 2.386173 8 H 3.679631 4.370610 4.354058 2.575189 2.592068 9 H 2.907347 3.233613 3.796023 2.365671 2.313150 10 C 2.118904 2.392846 2.397152 2.899386 3.574144 11 H 2.577006 2.610138 2.538936 3.681294 4.385750 12 H 2.368455 2.313074 3.037195 2.923183 3.262052 13 C 2.712851 3.402735 2.768369 3.044236 3.876005 14 H 3.440680 4.165147 3.152645 3.894548 4.831649 15 C 3.049063 3.876727 3.342305 2.707915 3.394686 16 H 3.902305 4.835469 4.008979 3.434248 4.151888 6 7 8 9 10 6 H 0.000000 7 C 2.403256 0.000000 8 H 2.553285 1.098842 0.000000 9 H 3.042069 1.100775 1.852181 0.000000 10 C 3.572127 2.829681 3.917906 2.668808 0.000000 11 H 4.340818 3.917670 4.997559 3.725793 1.098955 12 H 3.804928 2.674737 3.730574 2.094502 1.100724 13 C 3.325231 2.421556 3.410110 2.759859 1.382295 14 H 3.985015 3.397914 4.285282 3.846188 2.152422 15 C 2.757907 1.380543 2.152888 2.166934 2.424230 16 H 3.139835 2.152293 2.479440 3.112931 3.400184 11 12 13 14 15 11 H 0.000000 12 H 1.852981 0.000000 13 C 2.152470 2.168133 0.000000 14 H 2.475741 3.111985 1.101831 0.000000 15 C 3.410905 2.764948 1.400191 2.153936 0.000000 16 H 4.284802 3.850595 2.153555 2.445822 1.101806 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 1.460816 -0.683894 -0.247758 2 1 0 2.007875 -1.223481 0.539557 3 1 0 1.312075 -1.243174 -1.182608 4 6 0 1.449831 0.698689 -0.257398 5 1 0 1.991766 1.258300 0.519557 6 1 0 1.286017 1.241525 -1.199415 7 6 0 -0.389488 1.411361 0.515075 8 1 0 -0.281185 2.496250 0.378180 9 1 0 -0.088723 1.040342 1.506837 10 6 0 -0.376838 -1.418286 0.509505 11 1 0 -0.261238 -2.501246 0.362752 12 1 0 -0.086409 -1.054158 1.506829 13 6 0 -1.251663 -0.704302 -0.287770 14 1 0 -1.838127 -1.228386 -1.059409 15 6 0 -1.257944 0.695872 -0.284772 16 1 0 -1.850336 1.217398 -1.053576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3733371 3.8609596 2.4540356 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 142.1991155667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000856 -0.000238 -0.003135 Ang= -0.37 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) = 0.111669188889 A.U. after 14 cycles NFock= 13 Conv=0.16D-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 0.000056048 0.000139005 -0.000285370 2 1 0.000072718 -0.000023619 0.000055036 3 1 -0.000115800 0.000038738 -0.000159327 4 6 0.000417016 -0.000079770 -0.000303454 5 1 0.000066561 0.000042141 -0.000100219 6 1 -0.000013378 -0.000001604 -0.000080972 7 6 0.000330782 0.000725349 0.000252206 8 1 -0.000120195 0.000019421 0.000035753 9 1 -0.000029410 0.000017151 0.000185844 10 6 -0.001310223 0.000099716 0.000362034 11 1 0.000101188 0.000068991 0.000012355 12 1 0.000023877 0.000045077 -0.000106348 13 6 -0.000098590 0.002084078 0.000079308 14 1 0.000081935 0.000110740 -0.000045829 15 6 0.000423067 -0.003349720 0.000113468 16 1 0.000114404 0.000064306 -0.000014484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003349720 RMS 0.000627437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002589039 RMS 0.000329700 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 8 10 11 12 13 14 16 17 18 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 --- -0.07960 0.00163 0.00923 0.01234 0.01398 Eigenvalues --- 0.01748 0.01869 0.02375 0.02972 0.03067 Eigenvalues --- 0.03392 0.03487 0.03960 0.04478 0.04722 Eigenvalues --- 0.04836 0.05392 0.06202 0.06235 0.07053 Eigenvalues --- 0.08516 0.09093 0.09558 0.09856 0.09985 Eigenvalues --- 0.11440 0.17284 0.19050 0.31656 0.32271 Eigenvalues --- 0.34352 0.34672 0.35990 0.38896 0.39098 Eigenvalues --- 0.39453 0.39706 0.41820 0.43117 0.47681 Eigenvalues --- 0.54679 1.15512 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 -0.58348 -0.56235 -0.19783 0.17952 0.17423 D32 D38 D33 R10 R13 1 -0.17085 0.14470 -0.13654 0.13236 0.12579 RFO step: Lambda0=6.869312468D-07 Lambda=-3.20136626D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00560209 RMS(Int)= 0.00001634 Iteration 2 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07895 0.00009 0.00000 0.00028 0.00028 2.07923 R2 2.07772 0.00012 0.00000 0.00047 0.00047 2.07819 R3 2.61285 -0.00023 0.00000 0.00045 0.00045 2.61330 R4 4.00415 0.00039 0.00000 -0.00152 -0.00152 4.00262 R5 2.07914 0.00004 0.00000 -0.00011 -0.00011 2.07903 R6 2.07776 0.00006 0.00000 0.00019 0.00019 2.07795 R7 4.00324 0.00052 0.00000 0.00344 0.00344 4.00668 R8 2.07651 0.00005 0.00000 0.00002 0.00002 2.07653 R9 2.08016 0.00008 0.00000 -0.00001 -0.00001 2.08015 R10 2.60885 0.00084 0.00000 0.00288 0.00288 2.61173 R11 2.07672 -0.00003 0.00000 -0.00010 -0.00010 2.07662 R12 2.08007 -0.00002 0.00000 0.00007 0.00007 2.08014 R13 2.61216 -0.00087 0.00000 -0.00071 -0.00071 2.61145 R14 2.08216 -0.00012 0.00000 0.00002 0.00002 2.08218 R15 2.64598 -0.00259 0.00000 -0.00619 -0.00619 2.63979 R16 2.08211 -0.00010 0.00000 0.00007 0.00007 2.08218 A1 2.01117 0.00004 0.00000 0.00070 0.00070 2.01186 A2 2.09369 0.00000 0.00000 -0.00002 -0.00002 2.09367 A3 1.57630 0.00013 0.00000 -0.00092 -0.00091 1.57539 A4 2.09629 -0.00004 0.00000 -0.00186 -0.00186 2.09444 A5 1.58104 0.00007 0.00000 0.00501 0.00502 1.58606 A6 1.92002 -0.00018 0.00000 -0.00101 -0.00104 1.91899 A7 2.09412 0.00015 0.00000 0.00020 0.00020 2.09432 A8 2.09537 -0.00013 0.00000 -0.00086 -0.00086 2.09451 A9 1.91852 -0.00038 0.00000 -0.00008 -0.00010 1.91841 A10 2.01230 -0.00002 0.00000 0.00013 0.00013 2.01242 A11 1.56985 0.00012 0.00000 0.00334 0.00334 1.57319 A12 1.58776 0.00028 0.00000 -0.00191 -0.00190 1.58586 A13 1.77332 -0.00004 0.00000 0.00087 0.00088 1.77420 A14 1.54871 0.00019 0.00000 0.00220 0.00220 1.55090 A15 1.73206 0.00001 0.00000 0.00095 0.00094 1.73300 A16 2.00213 0.00001 0.00000 0.00056 0.00056 2.00269 A17 2.09614 0.00007 0.00000 -0.00132 -0.00132 2.09482 A18 2.11670 -0.00014 0.00000 -0.00077 -0.00077 2.11593 A19 1.77480 -0.00024 0.00000 -0.00178 -0.00177 1.77303 A20 1.55112 -0.00009 0.00000 0.00084 0.00084 1.55196 A21 1.73526 0.00030 0.00000 -0.00044 -0.00045 1.73481 A22 2.00340 -0.00001 0.00000 -0.00116 -0.00116 2.00224 A23 2.09273 -0.00002 0.00000 0.00164 0.00164 2.09436 A24 2.11614 0.00004 0.00000 0.00001 0.00001 2.11615 A25 2.08875 -0.00005 0.00000 -0.00083 -0.00083 2.08792 A26 2.11545 0.00012 0.00000 -0.00046 -0.00046 2.11498 A27 2.06548 -0.00006 0.00000 0.00110 0.00110 2.06658 A28 2.11376 0.00014 0.00000 0.00120 0.00119 2.11496 A29 2.09113 -0.00015 0.00000 -0.00315 -0.00315 2.08798 A30 2.06491 0.00003 0.00000 0.00176 0.00176 2.06667 D1 0.00473 0.00005 0.00000 -0.00538 -0.00538 -0.00065 D2 2.70416 0.00006 0.00000 -0.00671 -0.00671 2.69745 D3 -1.77556 0.00008 0.00000 -0.00961 -0.00961 -1.78517 D4 -2.69279 0.00003 0.00000 -0.00253 -0.00254 -2.69533 D5 0.00664 0.00004 0.00000 -0.00387 -0.00387 0.00277 D6 1.81010 0.00006 0.00000 -0.00677 -0.00677 1.80333 D7 1.79392 0.00009 0.00000 -0.00723 -0.00723 1.78669 D8 -1.78984 0.00010 0.00000 -0.00856 -0.00856 -1.79840 D9 0.01363 0.00012 0.00000 -0.01146 -0.01146 0.00217 D10 -1.10343 0.00005 0.00000 0.01077 0.01078 -1.09265 D11 0.90536 0.00000 0.00000 0.00964 0.00964 0.91500 D12 3.02611 0.00005 0.00000 0.00977 0.00977 3.03588 D13 0.90783 0.00010 0.00000 0.01152 0.01152 0.91935 D14 2.91662 0.00005 0.00000 0.01038 0.01038 2.92700 D15 -1.24582 0.00009 0.00000 0.01051 0.01051 -1.23530 D16 3.04625 0.00003 0.00000 0.01143 0.01144 3.05769 D17 -1.22814 -0.00002 0.00000 0.01030 0.01030 -1.21784 D18 0.89260 0.00003 0.00000 0.01043 0.01043 0.90303 D19 -3.07332 0.00017 0.00000 0.01173 0.01173 -3.06159 D20 1.20300 0.00012 0.00000 0.01062 0.01062 1.21362 D21 -0.91764 0.00023 0.00000 0.01094 0.01095 -0.90669 D22 1.07901 0.00005 0.00000 0.01011 0.01010 1.08911 D23 -0.92785 -0.00001 0.00000 0.00899 0.00899 -0.91886 D24 -3.04849 0.00011 0.00000 0.00932 0.00932 -3.03917 D25 -0.93334 0.00006 0.00000 0.00993 0.00993 -0.92340 D26 -2.94020 0.00001 0.00000 0.00882 0.00882 -2.93138 D27 1.22235 0.00012 0.00000 0.00914 0.00915 1.23149 D28 1.04512 0.00017 0.00000 -0.00156 -0.00157 1.04356 D29 -1.91848 0.00011 0.00000 -0.00042 -0.00042 -1.91890 D30 2.95207 0.00014 0.00000 -0.00036 -0.00036 2.95170 D31 -0.01154 0.00009 0.00000 0.00078 0.00078 -0.01076 D32 -0.59838 -0.00003 0.00000 -0.00460 -0.00460 -0.60298 D33 2.72120 -0.00009 0.00000 -0.00346 -0.00346 2.71775 D34 1.92232 -0.00012 0.00000 -0.00355 -0.00354 1.91877 D35 -1.04051 -0.00018 0.00000 -0.00240 -0.00239 -1.04291 D36 0.01272 -0.00003 0.00000 -0.00171 -0.00171 0.01101 D37 -2.95011 -0.00008 0.00000 -0.00057 -0.00056 -2.95067 D38 -2.71263 -0.00004 0.00000 -0.00283 -0.00283 -2.71546 D39 0.60773 -0.00009 0.00000 -0.00168 -0.00168 0.60605 D40 0.00033 0.00001 0.00000 -0.00108 -0.00108 -0.00075 D41 2.96653 0.00005 0.00000 -0.00269 -0.00270 2.96384 D42 -2.96482 -0.00005 0.00000 0.00025 0.00025 -2.96457 D43 0.00139 -0.00001 0.00000 -0.00137 -0.00137 0.00002 Item Value Threshold Converged? Maximum Force 0.002589 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.019892 0.001800 NO RMS Displacement 0.005603 0.001200 NO Predicted change in Energy=-1.570657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870819 1.426660 -1.312437 2 1 0 2.909342 1.220041 -1.013448 3 1 0 1.415186 0.676968 -1.975589 4 6 0 1.396393 2.725623 -1.308211 5 1 0 2.057141 3.551526 -1.005417 6 1 0 0.561838 3.008396 -1.965997 7 6 0 0.195332 3.050314 0.408603 8 1 0 -0.171199 4.071280 0.233224 9 1 0 1.102771 2.986638 1.028437 10 6 0 1.163151 0.393253 0.395666 11 1 0 1.538160 -0.622855 0.209992 12 1 0 1.818950 1.018985 1.020220 13 6 0 -0.187123 0.663367 0.279458 14 1 0 -0.883583 -0.146979 0.010496 15 6 0 -0.665236 1.975904 0.285407 16 1 0 -1.720496 2.150665 0.020941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100280 0.000000 3 H 1.099731 1.858264 0.000000 4 C 1.382897 2.154687 2.154701 0.000000 5 H 2.155002 2.482364 3.101036 1.100176 0.000000 6 H 2.154637 3.101021 2.482710 1.099602 1.858396 7 C 2.899222 3.569030 3.578434 2.120242 2.391025 8 H 3.681429 4.378754 4.349348 2.577627 2.601899 9 H 2.916011 3.248670 3.802151 2.369445 2.316567 10 C 2.118098 2.391310 2.401429 2.897853 3.568885 11 H 2.574677 2.602540 2.545864 3.679313 4.378587 12 H 2.368582 2.316287 3.042182 2.917664 3.251723 13 C 2.711433 3.401409 2.766372 3.046493 3.876737 14 H 3.437037 4.159746 3.147660 3.897324 4.833103 15 C 3.047351 3.877623 3.335790 2.711460 3.400022 16 H 3.898669 4.834399 3.998802 3.436891 4.157687 6 7 8 9 10 6 H 0.000000 7 C 2.403083 0.000000 8 H 2.550223 1.098851 0.000000 9 H 3.042978 1.100770 1.852515 0.000000 10 C 3.574632 2.827864 3.915962 2.670148 0.000000 11 H 4.344435 3.915968 4.995733 3.726642 1.098901 12 H 3.802049 2.671424 3.727809 2.093953 1.100764 13 C 3.331991 2.420840 3.408263 2.760867 1.381921 14 H 3.994016 3.397828 4.283784 3.847255 2.151588 15 C 2.764158 1.382068 2.153461 2.167839 2.420731 16 H 3.145262 2.151755 2.476720 3.112031 3.397696 11 12 13 14 15 11 H 0.000000 12 H 1.852284 0.000000 13 C 2.153090 2.167838 0.000000 14 H 2.476105 3.111704 1.101844 0.000000 15 C 3.407960 2.761670 1.396918 2.151717 0.000000 16 H 4.283339 3.847978 2.151771 2.445343 1.101843 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 1.460072 -0.683382 -0.251054 2 1 0 2.008832 -1.228426 0.531509 3 1 0 1.309391 -1.235588 -1.190082 4 6 0 1.451892 0.699489 -0.253116 5 1 0 1.993382 1.253887 0.527793 6 1 0 1.292126 1.247060 -1.193204 7 6 0 -0.392361 1.412008 0.512699 8 1 0 -0.287180 2.496648 0.371392 9 1 0 -0.095508 1.046012 1.507494 10 6 0 -0.375045 -1.415802 0.511994 11 1 0 -0.256705 -2.498992 0.369591 12 1 0 -0.083897 -1.047909 1.507769 13 6 0 -1.251036 -0.705564 -0.286698 14 1 0 -1.835473 -1.233233 -1.057449 15 6 0 -1.259348 0.691330 -0.286720 16 1 0 -1.850009 1.212067 -1.057440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776758 3.8579455 2.4544920 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 142.2031518901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000357 0.000213 -0.000512 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655332364 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 0.000039038 -0.000168074 -0.000003234 2 1 -0.000029497 -0.000032770 0.000016046 3 1 0.000010310 0.000027644 0.000035170 4 6 -0.000171928 0.000124415 0.000190367 5 1 0.000001371 0.000020111 -0.000018416 6 1 0.000011312 0.000031934 -0.000011624 7 6 0.000031946 -0.000121799 -0.000148758 8 1 -0.000018751 -0.000022082 -0.000018576 9 1 -0.000020644 0.000022335 0.000007697 10 6 0.000239391 -0.000054704 -0.000045500 11 1 -0.000021117 -0.000028073 0.000018396 12 1 -0.000001008 0.000026421 0.000007942 13 6 0.000059868 -0.000433278 -0.000101075 14 1 -0.000020292 -0.000017944 0.000014627 15 6 -0.000091070 0.000621958 0.000032359 16 1 -0.000018928 0.000003906 0.000024578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621958 RMS 0.000130853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530974 RMS 0.000069690 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 6 7 8 10 11 12 13 14 16 17 18 20 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 --- -0.07886 -0.00038 0.01028 0.01246 0.01395 Eigenvalues --- 0.01760 0.01841 0.02365 0.02974 0.03110 Eigenvalues --- 0.03400 0.03486 0.03941 0.04491 0.04723 Eigenvalues --- 0.04836 0.05386 0.06223 0.06228 0.07058 Eigenvalues --- 0.08497 0.09122 0.09561 0.09843 0.10014 Eigenvalues --- 0.11463 0.17282 0.19040 0.31658 0.32270 Eigenvalues --- 0.34369 0.34678 0.36286 0.38903 0.39104 Eigenvalues --- 0.39501 0.39748 0.41825 0.43180 0.47840 Eigenvalues --- 0.55069 1.15477 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 -0.58989 -0.55281 -0.19970 0.18187 0.17357 D32 D38 D33 R10 R13 1 -0.16615 0.14698 -0.13331 0.13166 0.12608 RFO step: Lambda0=8.517858359D-08 Lambda=-3.84412728D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08084530 RMS(Int)= 0.00352049 Iteration 2 RMS(Cart)= 0.00442795 RMS(Int)= 0.00120347 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00120347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 -0.00002 0.00000 -0.00067 -0.00067 2.07856 R2 2.07819 -0.00004 0.00000 -0.00245 -0.00245 2.07574 R3 2.61330 0.00020 0.00000 0.00134 0.00053 2.61383 R4 4.00262 -0.00008 0.00000 -0.00875 -0.00908 3.99354 R5 2.07903 0.00001 0.00000 -0.00048 -0.00048 2.07855 R6 2.07795 0.00001 0.00000 -0.00023 -0.00023 2.07771 R7 4.00668 -0.00015 0.00000 0.01700 0.01679 4.02346 R8 2.07653 -0.00001 0.00000 0.00075 0.00075 2.07728 R9 2.08015 -0.00001 0.00000 -0.00126 -0.00126 2.07890 R10 2.61173 -0.00014 0.00000 -0.00979 -0.00927 2.60246 R11 2.07662 0.00002 0.00000 -0.00003 -0.00003 2.07659 R12 2.08014 0.00002 0.00000 0.00127 0.00127 2.08142 R13 2.61145 0.00015 0.00000 0.00039 0.00068 2.61214 R14 2.08218 0.00002 0.00000 -0.00073 -0.00073 2.08145 R15 2.63979 0.00053 0.00000 0.02255 0.02335 2.66314 R16 2.08218 0.00001 0.00000 0.00045 0.00045 2.08263 A1 2.01186 -0.00001 0.00000 -0.00379 -0.00357 2.00829 A2 2.09367 0.00003 0.00000 0.01046 0.01048 2.10415 A3 1.57539 -0.00005 0.00000 -0.03975 -0.03731 1.53808 A4 2.09444 -0.00001 0.00000 -0.00390 -0.00362 2.09081 A5 1.58606 -0.00001 0.00000 0.04004 0.04242 1.62849 A6 1.91899 0.00005 0.00000 -0.00732 -0.01303 1.90596 A7 2.09432 0.00000 0.00000 -0.00215 -0.00197 2.09235 A8 2.09451 0.00001 0.00000 0.00577 0.00606 2.10057 A9 1.91841 0.00006 0.00000 0.01160 0.00589 1.92430 A10 2.01242 -0.00001 0.00000 -0.00043 -0.00040 2.01202 A11 1.57319 -0.00001 0.00000 0.02363 0.02588 1.59908 A12 1.58586 -0.00003 0.00000 -0.04382 -0.04140 1.54446 A13 1.77420 0.00002 0.00000 -0.00227 -0.00056 1.77364 A14 1.55090 0.00000 0.00000 -0.01864 -0.01847 1.53243 A15 1.73300 0.00000 0.00000 0.01906 0.01657 1.74958 A16 2.00269 0.00000 0.00000 0.00061 0.00043 2.00313 A17 2.09482 -0.00003 0.00000 -0.00994 -0.00960 2.08523 A18 2.11593 0.00002 0.00000 0.00999 0.01013 2.12606 A19 1.77303 0.00007 0.00000 0.01642 0.01809 1.79112 A20 1.55196 0.00000 0.00000 0.01245 0.01232 1.56427 A21 1.73481 -0.00008 0.00000 -0.02875 -0.03107 1.70373 A22 2.00224 0.00001 0.00000 0.00446 0.00417 2.00641 A23 2.09436 0.00000 0.00000 0.00395 0.00459 2.09896 A24 2.11615 -0.00001 0.00000 -0.00787 -0.00797 2.10818 A25 2.08792 0.00001 0.00000 0.00884 0.00927 2.09719 A26 2.11498 -0.00001 0.00000 -0.00542 -0.00622 2.10876 A27 2.06658 0.00000 0.00000 -0.00257 -0.00232 2.06426 A28 2.11496 0.00000 0.00000 0.00614 0.00559 2.12055 A29 2.08798 0.00000 0.00000 -0.00041 -0.00016 2.08783 A30 2.06667 0.00000 0.00000 -0.00669 -0.00655 2.06011 D1 -0.00065 0.00002 0.00000 -0.09211 -0.09208 -0.09273 D2 2.69745 -0.00001 0.00000 -0.08403 -0.08259 2.61486 D3 -1.78517 0.00000 0.00000 -0.12851 -0.12774 -1.91291 D4 -2.69533 0.00001 0.00000 -0.09820 -0.09964 -2.79497 D5 0.00277 -0.00002 0.00000 -0.09012 -0.09015 -0.08737 D6 1.80333 -0.00001 0.00000 -0.13460 -0.13530 1.66804 D7 1.78669 0.00000 0.00000 -0.14177 -0.14244 1.64425 D8 -1.79840 -0.00003 0.00000 -0.13369 -0.13295 -1.93134 D9 0.00217 -0.00003 0.00000 -0.17817 -0.17810 -0.17593 D10 -1.09265 0.00000 0.00000 0.14718 0.14754 -0.94511 D11 0.91500 0.00002 0.00000 0.15568 0.15625 1.07126 D12 3.03588 0.00000 0.00000 0.14767 0.14787 -3.09944 D13 0.91935 -0.00001 0.00000 0.14312 0.14277 1.06212 D14 2.92700 0.00001 0.00000 0.15162 0.15149 3.07849 D15 -1.23530 0.00000 0.00000 0.14361 0.14310 -1.09220 D16 3.05769 -0.00001 0.00000 0.15466 0.15420 -3.07129 D17 -1.21784 0.00000 0.00000 0.16316 0.16292 -1.05493 D18 0.90303 -0.00001 0.00000 0.15515 0.15453 1.05757 D19 -3.06159 0.00001 0.00000 0.15671 0.15672 -2.90487 D20 1.21362 0.00000 0.00000 0.16032 0.16025 1.37388 D21 -0.90669 -0.00002 0.00000 0.15205 0.15216 -0.75454 D22 1.08911 0.00000 0.00000 0.14621 0.14592 1.23503 D23 -0.91886 0.00000 0.00000 0.14983 0.14946 -0.76940 D24 -3.03917 -0.00002 0.00000 0.14156 0.14136 -2.89781 D25 -0.92340 0.00002 0.00000 0.14665 0.14688 -0.77652 D26 -2.93138 0.00001 0.00000 0.15026 0.15042 -2.78096 D27 1.23149 -0.00001 0.00000 0.14199 0.14232 1.37382 D28 1.04356 -0.00003 0.00000 -0.02489 -0.02647 1.01708 D29 -1.91890 -0.00002 0.00000 -0.01788 -0.01861 -1.93752 D30 2.95170 -0.00002 0.00000 -0.01863 -0.01979 2.93191 D31 -0.01076 -0.00001 0.00000 -0.01161 -0.01193 -0.02268 D32 -0.60298 -0.00003 0.00000 -0.01667 -0.01702 -0.62000 D33 2.71775 -0.00002 0.00000 -0.00966 -0.00916 2.70859 D34 1.91877 0.00004 0.00000 -0.02197 -0.02101 1.89776 D35 -1.04291 0.00003 0.00000 -0.02726 -0.02553 -1.06844 D36 0.01101 0.00000 0.00000 -0.02415 -0.02385 -0.01284 D37 -2.95067 0.00000 0.00000 -0.02944 -0.02837 -2.97904 D38 -2.71546 0.00000 0.00000 -0.02672 -0.02708 -2.74254 D39 0.60605 -0.00001 0.00000 -0.03201 -0.03160 0.57444 D40 -0.00075 0.00002 0.00000 -0.01110 -0.01099 -0.01173 D41 2.96384 0.00000 0.00000 -0.01743 -0.01811 2.94573 D42 -2.96457 0.00001 0.00000 -0.01748 -0.01660 -2.98117 D43 0.00002 0.00000 0.00000 -0.02381 -0.02373 -0.02371 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.296583 0.001800 NO RMS Displacement 0.080840 0.001200 NO Predicted change in Energy=-1.273548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815108 1.405751 -1.347563 2 1 0 2.845164 1.095396 -1.118430 3 1 0 1.258241 0.722747 -2.003276 4 6 0 1.448535 2.737323 -1.271905 5 1 0 2.165258 3.482570 -0.896750 6 1 0 0.657302 3.133716 -1.924345 7 6 0 0.157318 3.053003 0.391310 8 1 0 -0.238649 4.055822 0.177052 9 1 0 1.050373 3.037592 1.033529 10 6 0 1.198294 0.413834 0.413585 11 1 0 1.603168 -0.598114 0.273617 12 1 0 1.832660 1.090121 1.008042 13 6 0 -0.158795 0.644662 0.288138 14 1 0 -0.839883 -0.183177 0.035142 15 6 0 -0.669294 1.958109 0.270893 16 1 0 -1.723355 2.100433 -0.017694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099927 0.000000 3 H 1.098433 1.854763 0.000000 4 C 1.383179 2.161031 2.151658 0.000000 5 H 2.153837 2.491991 3.108649 1.099920 0.000000 6 H 2.158485 3.096933 2.485987 1.099479 1.857842 7 C 2.912968 3.651856 3.517977 2.129126 2.423932 8 H 3.683103 4.466800 4.254868 2.585441 2.694520 9 H 2.986189 3.409447 3.824121 2.358754 2.273093 10 C 2.113292 2.350272 2.437260 2.881336 3.474067 11 H 2.586236 2.519588 2.654786 3.679360 4.282252 12 H 2.376721 2.355222 3.087549 2.838835 3.076144 13 C 2.674148 3.347442 2.695305 3.065367 3.854725 14 H 3.389033 4.067561 3.062348 3.933770 4.830838 15 C 3.016083 3.876327 3.226974 2.733606 3.423749 16 H 3.843417 4.805527 3.838029 3.469807 4.219520 6 7 8 9 10 6 H 0.000000 7 C 2.370391 0.000000 8 H 2.463509 1.099247 0.000000 9 H 2.985425 1.100104 1.852545 0.000000 10 C 3.627168 2.837135 3.922350 2.700059 0.000000 11 H 4.433086 3.928738 5.006070 3.755183 1.098887 12 H 3.762531 2.653306 3.711637 2.098872 1.101438 13 C 3.428774 2.431188 3.413903 2.782769 1.382283 14 H 4.133150 3.405015 4.283776 3.865643 2.157268 15 C 2.821521 1.377164 2.143516 2.168905 2.427557 16 H 3.220329 2.147465 2.462890 3.110771 3.400977 11 12 13 14 15 11 H 0.000000 12 H 1.855312 0.000000 13 C 2.156204 2.163929 0.000000 14 H 2.489486 3.116137 1.101456 0.000000 15 C 3.420288 2.748921 1.409273 2.160969 0.000000 16 H 4.293340 3.836418 2.158854 2.449119 1.102080 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 1.418113 -0.709749 -0.316458 2 1 0 1.960915 -1.362285 0.383115 3 1 0 1.195478 -1.158514 -1.294005 4 6 0 1.485537 0.666090 -0.191137 5 1 0 2.013379 1.113271 0.663987 6 1 0 1.399176 1.309710 -1.078352 7 6 0 -0.381780 1.437414 0.480700 8 1 0 -0.258519 2.512995 0.290235 9 1 0 -0.102598 1.113857 1.494405 10 6 0 -0.383340 -1.398943 0.547126 11 1 0 -0.290908 -2.490200 0.456755 12 1 0 -0.068127 -0.984602 1.517759 13 6 0 -1.255613 -0.703751 -0.269303 14 1 0 -1.853804 -1.239411 -1.023253 15 6 0 -1.245499 0.705082 -0.303046 16 1 0 -1.819498 1.208329 -1.097936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3523815 3.8722459 2.4576918 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 142.1872495603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.001287 -0.000246 0.008915 Ang= 1.03 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) = 0.112298384369 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516697 0.003926991 -0.001011487 2 1 0.000522607 0.000660848 0.000280480 3 1 -0.000354426 -0.000676994 -0.000391561 4 6 0.001538044 -0.002914651 -0.002458720 5 1 -0.000090162 0.000035174 -0.000199851 6 1 -0.000209148 -0.000464825 -0.000027846 7 6 -0.000335993 0.001689805 0.002253703 8 1 0.000533912 0.000524470 0.000358555 9 1 0.000215075 -0.000493167 0.000075588 10 6 -0.005256748 0.000138129 0.001779522 11 1 -0.000117438 0.000418267 -0.000615105 12 1 0.000499557 -0.000564915 -0.000503665 13 6 -0.001362039 0.009346774 0.001425169 14 1 0.000453697 0.000352747 -0.000027931 15 6 0.002266377 -0.011588705 -0.001057255 16 1 0.000179987 -0.000389947 0.000120404 ------------------------------------------------------------------- Cartesian Forces: Max 0.011588705 RMS 0.002545655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010708182 RMS 0.001368048 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 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 --- -0.07969 0.00167 0.01015 0.01250 0.01400 Eigenvalues --- 0.01780 0.01908 0.02330 0.02957 0.03053 Eigenvalues --- 0.03445 0.03484 0.03941 0.04590 0.04724 Eigenvalues --- 0.04833 0.05385 0.06221 0.06249 0.07099 Eigenvalues --- 0.08489 0.09129 0.09642 0.09840 0.10104 Eigenvalues --- 0.11416 0.17326 0.18885 0.31660 0.32269 Eigenvalues --- 0.34376 0.34688 0.36471 0.38906 0.39106 Eigenvalues --- 0.39522 0.39782 0.41831 0.43217 0.47976 Eigenvalues --- 0.55294 1.15535 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 -0.58712 -0.55639 -0.20274 0.18056 0.16995 D32 D38 D33 R10 R13 1 -0.16941 0.14306 -0.13948 0.13632 0.12007 RFO step: Lambda0=3.853773314D-05 Lambda=-9.92313274D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05051303 RMS(Int)= 0.00136851 Iteration 2 RMS(Cart)= 0.00173308 RMS(Int)= 0.00048198 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00048198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07856 0.00036 0.00000 0.00078 0.00078 2.07934 R2 2.07574 0.00083 0.00000 0.00255 0.00255 2.07828 R3 2.61383 -0.00353 0.00000 -0.00008 -0.00039 2.61344 R4 3.99354 0.00201 0.00000 0.00365 0.00350 3.99704 R5 2.07855 -0.00010 0.00000 0.00040 0.00040 2.07894 R6 2.07771 0.00000 0.00000 0.00018 0.00018 2.07789 R7 4.02346 0.00230 0.00000 -0.01050 -0.01056 4.01290 R8 2.07728 0.00022 0.00000 -0.00055 -0.00055 2.07672 R9 2.07890 0.00023 0.00000 0.00098 0.00098 2.07987 R10 2.60246 0.00230 0.00000 0.00886 0.00903 2.61150 R11 2.07659 -0.00035 0.00000 -0.00013 -0.00013 2.07646 R12 2.08142 -0.00033 0.00000 -0.00101 -0.00101 2.08040 R13 2.61214 -0.00286 0.00000 -0.00062 -0.00047 2.61166 R14 2.08145 -0.00054 0.00000 0.00056 0.00056 2.08201 R15 2.66314 -0.01071 0.00000 -0.02387 -0.02356 2.63958 R16 2.08263 -0.00025 0.00000 -0.00025 -0.00025 2.08238 A1 2.00829 0.00015 0.00000 0.00285 0.00296 2.01125 A2 2.10415 -0.00022 0.00000 -0.00724 -0.00736 2.09679 A3 1.53808 0.00111 0.00000 0.02662 0.02760 1.56568 A4 2.09081 0.00016 0.00000 0.00081 0.00099 2.09180 A5 1.62849 -0.00007 0.00000 -0.02854 -0.02757 1.60092 A6 1.90596 -0.00114 0.00000 0.01067 0.00837 1.91433 A7 2.09235 0.00020 0.00000 -0.00007 0.00004 2.09240 A8 2.10057 -0.00020 0.00000 -0.00421 -0.00419 2.09638 A9 1.92430 -0.00093 0.00000 -0.00028 -0.00252 1.92179 A10 2.01202 0.00008 0.00000 0.00070 0.00073 2.01276 A11 1.59908 0.00006 0.00000 -0.01762 -0.01673 1.58235 A12 1.54446 0.00077 0.00000 0.02711 0.02804 1.57250 A13 1.77364 -0.00050 0.00000 -0.00102 -0.00036 1.77328 A14 1.53243 0.00007 0.00000 0.01274 0.01282 1.54525 A15 1.74958 0.00040 0.00000 -0.00809 -0.00906 1.74052 A16 2.00313 -0.00009 0.00000 -0.00066 -0.00072 2.00240 A17 2.08523 0.00050 0.00000 0.00694 0.00709 2.09232 A18 2.12606 -0.00044 0.00000 -0.00783 -0.00781 2.11825 A19 1.79112 -0.00119 0.00000 -0.01616 -0.01546 1.77567 A20 1.56427 -0.00053 0.00000 -0.00755 -0.00767 1.55661 A21 1.70373 0.00156 0.00000 0.02438 0.02341 1.72714 A22 2.00641 -0.00006 0.00000 -0.00390 -0.00405 2.00236 A23 2.09896 -0.00014 0.00000 -0.00312 -0.00284 2.09611 A24 2.10818 0.00024 0.00000 0.00639 0.00638 2.11457 A25 2.09719 -0.00044 0.00000 -0.00857 -0.00842 2.08877 A26 2.10876 0.00060 0.00000 0.00518 0.00491 2.11367 A27 2.06426 -0.00015 0.00000 0.00270 0.00276 2.06702 A28 2.12055 -0.00024 0.00000 -0.00351 -0.00376 2.11679 A29 2.08783 0.00050 0.00000 -0.00005 0.00005 2.08788 A30 2.06011 -0.00018 0.00000 0.00490 0.00497 2.06508 D1 -0.09273 -0.00002 0.00000 0.05246 0.05251 -0.04023 D2 2.61486 0.00020 0.00000 0.04321 0.04381 2.65867 D3 -1.91291 0.00045 0.00000 0.07503 0.07534 -1.83757 D4 -2.79497 -0.00028 0.00000 0.06107 0.06052 -2.73445 D5 -0.08737 -0.00007 0.00000 0.05183 0.05182 -0.03555 D6 1.66804 0.00019 0.00000 0.08365 0.08335 1.75139 D7 1.64425 0.00052 0.00000 0.08937 0.08909 1.73334 D8 -1.93134 0.00073 0.00000 0.08012 0.08040 -1.85095 D9 -0.17593 0.00098 0.00000 0.11195 0.11193 -0.06400 D10 -0.94511 -0.00021 0.00000 -0.09321 -0.09304 -1.03815 D11 1.07126 -0.00052 0.00000 -0.10068 -0.10039 0.97087 D12 -3.09944 -0.00025 0.00000 -0.09359 -0.09340 3.09035 D13 1.06212 -0.00001 0.00000 -0.08880 -0.08897 0.97316 D14 3.07849 -0.00032 0.00000 -0.09628 -0.09632 2.98217 D15 -1.09220 -0.00005 0.00000 -0.08918 -0.08933 -1.18153 D16 -3.07129 -0.00021 0.00000 -0.09769 -0.09791 3.11399 D17 -1.05493 -0.00052 0.00000 -0.10517 -0.10526 -1.16019 D18 1.05757 -0.00025 0.00000 -0.09807 -0.09827 0.95930 D19 -2.90487 -0.00027 0.00000 -0.09885 -0.09886 -3.00373 D20 1.37388 -0.00016 0.00000 -0.10078 -0.10081 1.27306 D21 -0.75454 0.00025 0.00000 -0.09466 -0.09461 -0.84915 D22 1.23503 -0.00025 0.00000 -0.09063 -0.09075 1.14429 D23 -0.76940 -0.00015 0.00000 -0.09256 -0.09270 -0.86210 D24 -2.89781 0.00026 0.00000 -0.08645 -0.08650 -2.98431 D25 -0.77652 -0.00034 0.00000 -0.09213 -0.09200 -0.86852 D26 -2.78096 -0.00024 0.00000 -0.09406 -0.09396 -2.87491 D27 1.37382 0.00017 0.00000 -0.08794 -0.08776 1.28606 D28 1.01708 0.00064 0.00000 0.01879 0.01817 1.03525 D29 -1.93752 0.00022 0.00000 0.00977 0.00950 -1.92802 D30 2.93191 0.00050 0.00000 0.01490 0.01445 2.94636 D31 -0.02268 0.00008 0.00000 0.00589 0.00578 -0.01691 D32 -0.62000 0.00040 0.00000 0.01040 0.01027 -0.60973 D33 2.70859 -0.00001 0.00000 0.00139 0.00160 2.71019 D34 1.89776 -0.00038 0.00000 0.01360 0.01401 1.91177 D35 -1.06844 -0.00041 0.00000 0.01792 0.01864 -1.04980 D36 -0.01284 0.00007 0.00000 0.01799 0.01812 0.00529 D37 -2.97904 0.00004 0.00000 0.02231 0.02275 -2.95629 D38 -2.74254 -0.00002 0.00000 0.02064 0.02052 -2.72202 D39 0.57444 -0.00005 0.00000 0.02496 0.02515 0.59959 D40 -0.01173 -0.00028 0.00000 0.00265 0.00271 -0.00902 D41 2.94573 0.00020 0.00000 0.01103 0.01077 2.95650 D42 -2.98117 -0.00028 0.00000 0.00800 0.00838 -2.97279 D43 -0.02371 0.00020 0.00000 0.01638 0.01645 -0.00726 Item Value Threshold Converged? Maximum Force 0.010708 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.185184 0.001800 NO RMS Displacement 0.050444 0.001200 NO Predicted change in Energy=-5.861336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851847 1.418230 -1.325476 2 1 0 2.890073 1.173742 -1.055187 3 1 0 1.356236 0.692685 -1.986891 4 6 0 1.417038 2.730713 -1.294787 5 1 0 2.100002 3.526813 -0.963018 6 1 0 0.599851 3.056716 -1.954326 7 6 0 0.180429 3.050715 0.401624 8 1 0 -0.196835 4.065293 0.211876 9 1 0 1.081532 3.004952 1.031929 10 6 0 1.174490 0.402772 0.401909 11 1 0 1.560414 -0.611682 0.230613 12 1 0 1.824648 1.045305 1.015449 13 6 0 -0.178658 0.658433 0.285090 14 1 0 -0.868043 -0.160530 0.024513 15 6 0 -0.668012 1.966703 0.279823 16 1 0 -1.723565 2.128928 0.008203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100338 0.000000 3 H 1.099780 1.857994 0.000000 4 C 1.382972 2.156710 2.153198 0.000000 5 H 2.153852 2.483877 3.103834 1.100130 0.000000 6 H 2.155825 3.098251 2.482302 1.099574 1.858531 7 C 2.905429 3.603816 3.556379 2.123538 2.402848 8 H 3.683407 4.415372 4.315216 2.579868 2.635488 9 H 2.944220 3.313639 3.812521 2.366724 2.299877 10 C 2.115142 2.379232 2.413182 2.890833 3.532595 11 H 2.574274 2.570800 2.580772 3.676820 4.340857 12 H 2.370600 2.332200 3.059052 2.888588 3.185597 13 C 2.700771 3.388066 2.742074 3.055585 3.870099 14 H 3.422390 4.131521 3.117874 3.914260 4.835390 15 C 3.037680 3.882140 3.295254 2.722231 3.411818 16 H 3.881670 4.829993 3.940605 3.453015 4.185334 6 7 8 9 10 6 H 0.000000 7 C 2.393000 0.000000 8 H 2.518802 1.098954 0.000000 9 H 3.025296 1.100621 1.852304 0.000000 10 C 3.595201 2.828384 3.915444 2.678975 0.000000 11 H 4.376503 3.917493 4.996235 3.735167 1.098816 12 H 3.790180 2.664941 3.721888 2.095879 1.100903 13 C 3.372361 2.421887 3.407694 2.766224 1.382034 14 H 4.052306 3.399058 4.282896 3.851753 2.152133 15 C 2.790524 1.381944 2.151907 2.168992 2.419834 16 H 3.179713 2.151665 2.474246 3.111913 3.396077 11 12 13 14 15 11 H 0.000000 12 H 1.852402 0.000000 13 C 2.154189 2.167101 0.000000 14 H 2.478592 3.112327 1.101750 0.000000 15 C 3.408280 2.757440 1.396806 2.151817 0.000000 16 H 4.283097 3.844294 2.150758 2.444136 1.101946 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 1.448666 -0.688957 -0.274707 2 1 0 2.002188 -1.272042 0.476537 3 1 0 1.271299 -1.203654 -1.230292 4 6 0 1.463130 0.693204 -0.229596 5 1 0 1.997991 1.209623 0.581281 6 1 0 1.331104 1.276698 -1.152184 7 6 0 -0.394296 1.419393 0.499809 8 1 0 -0.286555 2.501369 0.340372 9 1 0 -0.104637 1.070692 1.502741 10 6 0 -0.372629 -1.408802 0.524376 11 1 0 -0.258073 -2.494438 0.399211 12 1 0 -0.073017 -1.024930 1.511727 13 6 0 -1.252039 -0.707528 -0.278663 14 1 0 -1.840554 -1.243090 -1.040684 15 6 0 -1.258338 0.689180 -0.293909 16 1 0 -1.846706 1.200830 -1.072577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775161 3.8579387 2.4545901 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 142.2026640288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000638 0.000153 -0.007550 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111719728901 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 0.000177657 -0.000068841 0.000091438 2 1 -0.000041417 0.000157767 0.000170363 3 1 0.000180700 -0.000067714 -0.000021101 4 6 -0.000275307 -0.000032419 0.000073412 5 1 -0.000046569 0.000102227 -0.000194969 6 1 -0.000094057 -0.000123480 0.000079312 7 6 0.000027443 0.000007792 -0.000126898 8 1 0.000104174 0.000051345 0.000061218 9 1 -0.000038704 -0.000187023 0.000045110 10 6 0.000091515 0.000002900 -0.000088667 11 1 -0.000113979 -0.000041114 -0.000093031 12 1 0.000087874 -0.000084843 -0.000017867 13 6 0.000150441 -0.000454588 0.000063389 14 1 -0.000001832 -0.000051409 -0.000001729 15 6 -0.000205672 0.000695676 -0.000050948 16 1 -0.000002265 0.000093724 0.000010969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695676 RMS 0.000158274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662516 RMS 0.000095262 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 10 11 12 13 14 15 16 18 19 20 21 22 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 --- -0.07930 0.00156 0.01018 0.01266 0.01388 Eigenvalues --- 0.01763 0.01907 0.02336 0.02953 0.03056 Eigenvalues --- 0.03448 0.03483 0.03937 0.04589 0.04725 Eigenvalues --- 0.04837 0.05404 0.06223 0.06246 0.07096 Eigenvalues --- 0.08497 0.09137 0.09621 0.09841 0.10123 Eigenvalues --- 0.11479 0.17308 0.19002 0.31660 0.32270 Eigenvalues --- 0.34378 0.34689 0.36556 0.38908 0.39107 Eigenvalues --- 0.39535 0.39799 0.41832 0.43240 0.48007 Eigenvalues --- 0.55519 1.15610 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 -0.58572 -0.55760 -0.19954 0.18013 0.17149 D32 D38 D33 R10 R13 1 -0.16864 0.14548 -0.13966 0.13464 0.12217 RFO step: Lambda0=6.925478408D-08 Lambda=-1.38067870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03094720 RMS(Int)= 0.00051433 Iteration 2 RMS(Cart)= 0.00064015 RMS(Int)= 0.00016743 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07934 -0.00003 0.00000 -0.00038 -0.00038 2.07896 R2 2.07828 -0.00002 0.00000 -0.00055 -0.00055 2.07773 R3 2.61344 0.00008 0.00000 -0.00042 -0.00053 2.61291 R4 3.99704 -0.00010 0.00000 0.00780 0.00777 4.00481 R5 2.07894 -0.00001 0.00000 0.00012 0.00012 2.07907 R6 2.07789 -0.00001 0.00000 0.00008 0.00008 2.07797 R7 4.01290 -0.00011 0.00000 -0.00812 -0.00816 4.00474 R8 2.07672 0.00000 0.00000 -0.00013 -0.00013 2.07659 R9 2.07987 0.00000 0.00000 0.00033 0.00033 2.08020 R10 2.61150 -0.00015 0.00000 -0.00104 -0.00099 2.61050 R11 2.07646 0.00001 0.00000 0.00017 0.00017 2.07663 R12 2.08040 -0.00001 0.00000 -0.00027 -0.00027 2.08013 R13 2.61166 0.00011 0.00000 -0.00036 -0.00029 2.61138 R14 2.08201 0.00004 0.00000 0.00018 0.00018 2.08219 R15 2.63958 0.00066 0.00000 0.00396 0.00407 2.64365 R16 2.08238 0.00001 0.00000 -0.00023 -0.00023 2.08215 A1 2.01125 0.00001 0.00000 0.00125 0.00124 2.01250 A2 2.09679 -0.00004 0.00000 -0.00330 -0.00328 2.09351 A3 1.56568 0.00002 0.00000 0.00843 0.00877 1.57445 A4 2.09180 0.00004 0.00000 0.00345 0.00351 2.09531 A5 1.60092 -0.00005 0.00000 -0.01701 -0.01669 1.58422 A6 1.91433 0.00003 0.00000 0.00511 0.00432 1.91865 A7 2.09240 -0.00004 0.00000 0.00186 0.00191 2.09430 A8 2.09638 0.00004 0.00000 -0.00156 -0.00153 2.09486 A9 1.92179 0.00010 0.00000 -0.00152 -0.00232 1.91947 A10 2.01276 -0.00001 0.00000 -0.00108 -0.00108 2.01167 A11 1.58235 -0.00003 0.00000 -0.00911 -0.00879 1.57356 A12 1.57250 -0.00005 0.00000 0.01240 0.01274 1.58525 A13 1.77328 0.00003 0.00000 0.00035 0.00059 1.77387 A14 1.54525 0.00002 0.00000 0.00628 0.00629 1.55154 A15 1.74052 -0.00004 0.00000 -0.00729 -0.00762 1.73290 A16 2.00240 0.00002 0.00000 0.00069 0.00067 2.00307 A17 2.09232 -0.00001 0.00000 0.00223 0.00229 2.09461 A18 2.11825 -0.00001 0.00000 -0.00255 -0.00255 2.11570 A19 1.77567 0.00001 0.00000 -0.00175 -0.00151 1.77416 A20 1.55661 -0.00001 0.00000 -0.00574 -0.00572 1.55089 A21 1.72714 -0.00002 0.00000 0.00671 0.00637 1.73351 A22 2.00236 0.00001 0.00000 0.00074 0.00071 2.00308 A23 2.09611 0.00000 0.00000 -0.00186 -0.00181 2.09431 A24 2.11457 0.00000 0.00000 0.00131 0.00133 2.11589 A25 2.08877 -0.00001 0.00000 -0.00007 -0.00003 2.08874 A26 2.11367 -0.00005 0.00000 0.00099 0.00091 2.11458 A27 2.06702 0.00005 0.00000 -0.00078 -0.00077 2.06625 A28 2.11679 -0.00003 0.00000 -0.00169 -0.00179 2.11500 A29 2.08788 -0.00008 0.00000 -0.00085 -0.00080 2.08708 A30 2.06508 0.00010 0.00000 0.00218 0.00221 2.06730 D1 -0.04023 0.00008 0.00000 0.04266 0.04266 0.00244 D2 2.65867 0.00004 0.00000 0.04040 0.04060 2.69927 D3 -1.83757 0.00007 0.00000 0.05422 0.05433 -1.78324 D4 -2.73445 0.00006 0.00000 0.03881 0.03862 -2.69584 D5 -0.03555 0.00003 0.00000 0.03655 0.03655 0.00100 D6 1.75139 0.00006 0.00000 0.05037 0.05028 1.80168 D7 1.73334 0.00010 0.00000 0.05503 0.05495 1.78829 D8 -1.85095 0.00006 0.00000 0.05277 0.05289 -1.79806 D9 -0.06400 0.00009 0.00000 0.06659 0.06662 0.00262 D10 -1.03815 -0.00011 0.00000 -0.05517 -0.05512 -1.09327 D11 0.97087 -0.00010 0.00000 -0.05583 -0.05577 0.91509 D12 3.09035 -0.00011 0.00000 -0.05497 -0.05494 3.03541 D13 0.97316 -0.00010 0.00000 -0.05380 -0.05383 0.91933 D14 2.98217 -0.00009 0.00000 -0.05447 -0.05448 2.92769 D15 -1.18153 -0.00010 0.00000 -0.05361 -0.05365 -1.23518 D16 3.11399 -0.00008 0.00000 -0.05624 -0.05626 3.05773 D17 -1.16019 -0.00007 0.00000 -0.05690 -0.05691 -1.21709 D18 0.95930 -0.00008 0.00000 -0.05604 -0.05608 0.90322 D19 -3.00373 -0.00013 0.00000 -0.05821 -0.05819 -3.06192 D20 1.27306 -0.00015 0.00000 -0.06028 -0.06028 1.21279 D21 -0.84915 -0.00014 0.00000 -0.05830 -0.05825 -0.90740 D22 1.14429 -0.00009 0.00000 -0.05585 -0.05588 1.08840 D23 -0.86210 -0.00012 0.00000 -0.05793 -0.05797 -0.92007 D24 -2.98431 -0.00011 0.00000 -0.05595 -0.05594 -3.04026 D25 -0.86852 -0.00008 0.00000 -0.05487 -0.05484 -0.92337 D26 -2.87491 -0.00011 0.00000 -0.05695 -0.05693 -2.93184 D27 1.28606 -0.00009 0.00000 -0.05497 -0.05490 1.23116 D28 1.03525 -0.00003 0.00000 0.00772 0.00748 1.04273 D29 -1.92802 -0.00002 0.00000 0.00982 0.00969 -1.91832 D30 2.94636 -0.00002 0.00000 0.00412 0.00396 2.95032 D31 -0.01691 -0.00001 0.00000 0.00622 0.00618 -0.01073 D32 -0.60973 -0.00003 0.00000 0.00533 0.00528 -0.60445 D33 2.71019 -0.00001 0.00000 0.00744 0.00750 2.71768 D34 1.91177 0.00002 0.00000 0.00624 0.00635 1.91813 D35 -1.04980 0.00004 0.00000 0.00545 0.00568 -1.04412 D36 0.00529 0.00002 0.00000 0.00455 0.00459 0.00988 D37 -2.95629 0.00003 0.00000 0.00376 0.00392 -2.95236 D38 -2.72202 -0.00001 0.00000 0.00385 0.00378 -2.71824 D39 0.59959 0.00001 0.00000 0.00306 0.00311 0.60270 D40 -0.00902 0.00000 0.00000 0.01049 0.01048 0.00146 D41 2.95650 -0.00003 0.00000 0.00812 0.00800 2.96450 D42 -2.97279 0.00003 0.00000 0.00965 0.00975 -2.96303 D43 -0.00726 0.00000 0.00000 0.00727 0.00727 0.00001 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.111075 0.001800 NO RMS Displacement 0.030938 0.001200 NO Predicted change in Energy=-7.446532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870840 1.426953 -1.312793 2 1 0 2.909070 1.221015 -1.012845 3 1 0 1.415015 0.676272 -1.974285 4 6 0 1.395499 2.725360 -1.307785 5 1 0 2.056175 3.551781 -1.006181 6 1 0 0.560355 3.008116 -1.964855 7 6 0 0.195580 3.050481 0.408483 8 1 0 -0.170787 4.071453 0.232585 9 1 0 1.102776 2.986518 1.028688 10 6 0 1.163667 0.392169 0.396112 11 1 0 1.538772 -0.624054 0.211226 12 1 0 1.818967 1.019252 1.019824 13 6 0 -0.186458 0.662243 0.278557 14 1 0 -0.883241 -0.147406 0.008320 15 6 0 -0.664920 1.976821 0.285559 16 1 0 -1.719866 2.152813 0.020735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100137 0.000000 3 H 1.099487 1.858310 0.000000 4 C 1.382691 2.154284 2.154847 0.000000 5 H 2.154821 2.481923 3.101108 1.100196 0.000000 6 H 2.154676 3.101050 2.483552 1.099616 1.857984 7 C 2.899160 3.567933 3.577915 2.119218 2.390479 8 H 3.681007 4.377398 4.348828 2.576424 2.600762 9 H 2.916282 3.247700 3.801655 2.369177 2.317150 10 C 2.119252 2.391355 2.400557 2.898412 3.570175 11 H 2.576729 2.603910 2.546099 3.680556 4.380340 12 H 2.368547 2.315335 3.040642 2.916830 3.251872 13 C 2.711024 3.400330 2.764093 3.045574 3.876775 14 H 3.436410 4.158964 3.145020 3.895840 4.832532 15 C 3.047484 3.876919 3.335334 2.710052 3.399036 16 H 3.898505 4.833589 3.998469 3.434861 4.155737 6 7 8 9 10 6 H 0.000000 7 C 2.401580 0.000000 8 H 2.548332 1.098885 0.000000 9 H 3.042366 1.100796 1.852790 0.000000 10 C 3.575098 2.829129 3.917224 2.671050 0.000000 11 H 4.345720 3.917305 4.997083 3.727542 1.098906 12 H 3.801052 2.671145 3.727573 2.093596 1.100759 13 C 3.330728 2.422089 3.409556 2.761716 1.381881 14 H 3.991830 3.398598 4.284467 3.847973 2.152058 15 C 2.762106 1.381418 2.152779 2.167136 2.422205 16 H 3.142215 2.150602 2.475016 3.111004 3.399344 11 12 13 14 15 11 H 0.000000 12 H 1.852780 0.000000 13 C 2.153024 2.167640 0.000000 14 H 2.476795 3.112260 1.101847 0.000000 15 C 3.409741 2.761482 1.398961 2.153338 0.000000 16 H 4.285557 3.847919 2.153976 2.447673 1.101824 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 1.459147 -0.685466 -0.251276 2 1 0 2.006317 -1.230808 0.531992 3 1 0 1.306148 -1.238164 -1.189353 4 6 0 1.452049 0.697205 -0.253179 5 1 0 1.995259 1.251085 0.526931 6 1 0 1.292401 1.245346 -1.192971 7 6 0 -0.389700 1.412842 0.512922 8 1 0 -0.282200 2.497264 0.371424 9 1 0 -0.094011 1.046030 1.507793 10 6 0 -0.377755 -1.416261 0.512242 11 1 0 -0.261711 -2.499776 0.370383 12 1 0 -0.085522 -1.047549 1.507390 13 6 0 -1.251570 -0.704505 -0.287412 14 1 0 -1.836172 -1.230309 -1.059317 15 6 0 -1.257800 0.694441 -0.286214 16 1 0 -1.846736 1.217339 -1.056764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3740541 3.8599868 2.4543921 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 142.1996446904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000698 0.000097 -0.000548 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657751015 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 0.000076149 0.000190847 -0.000083612 2 1 0.000059018 -0.000083694 0.000002608 3 1 -0.000026189 -0.000031881 -0.000081852 4 6 0.000142756 0.000051857 -0.000291784 5 1 0.000006809 0.000012588 0.000053006 6 1 -0.000013568 -0.000011677 -0.000032476 7 6 0.000076740 0.000036226 0.000321905 8 1 0.000012816 0.000008316 0.000023420 9 1 0.000040107 0.000072163 -0.000053371 10 6 -0.000508575 -0.000018573 0.000196920 11 1 0.000015634 0.000036042 -0.000006235 12 1 0.000029438 -0.000026105 -0.000011339 13 6 -0.000240863 0.001250743 0.000076462 14 1 0.000028855 0.000086512 0.000037675 15 6 0.000312520 -0.001362029 -0.000166860 16 1 -0.000011646 -0.000211334 0.000015534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362029 RMS 0.000298141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463664 RMS 0.000177359 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 8 10 11 12 13 14 16 17 18 20 21 22 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 --- -0.08167 0.00174 0.00595 0.01216 0.01386 Eigenvalues --- 0.01765 0.01868 0.02345 0.02948 0.03088 Eigenvalues --- 0.03418 0.03487 0.03915 0.04566 0.04731 Eigenvalues --- 0.04837 0.05400 0.06224 0.06249 0.07066 Eigenvalues --- 0.08478 0.09184 0.09486 0.09775 0.10333 Eigenvalues --- 0.11460 0.17315 0.19027 0.31661 0.32270 Eigenvalues --- 0.34391 0.34710 0.37525 0.38918 0.39123 Eigenvalues --- 0.39571 0.40065 0.41853 0.43562 0.48356 Eigenvalues --- 0.57487 1.16077 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 -0.58748 -0.54375 -0.20839 0.19790 0.17138 D38 D32 D33 R10 R13 1 0.16116 -0.16100 -0.13967 0.12933 0.12317 RFO step: Lambda0=3.515016300D-07 Lambda=-6.54493068D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163594 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07896 0.00007 0.00000 0.00015 0.00015 2.07911 R2 2.07773 0.00008 0.00000 0.00030 0.00030 2.07803 R3 2.61291 -0.00005 0.00000 0.00028 0.00029 2.61319 R4 4.00481 0.00024 0.00000 -0.00044 -0.00044 4.00436 R5 2.07907 0.00003 0.00000 0.00003 0.00003 2.07909 R6 2.07797 0.00003 0.00000 0.00004 0.00004 2.07801 R7 4.00474 0.00022 0.00000 -0.00010 -0.00010 4.00465 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 2.08020 0.00000 0.00000 -0.00004 -0.00004 2.08016 R10 2.61050 0.00029 0.00000 0.00089 0.00089 2.61139 R11 2.07663 -0.00003 0.00000 -0.00003 -0.00003 2.07660 R12 2.08013 0.00000 0.00000 0.00004 0.00004 2.08017 R13 2.61138 -0.00030 0.00000 -0.00001 -0.00001 2.61137 R14 2.08219 -0.00009 0.00000 -0.00001 -0.00001 2.08218 R15 2.64365 -0.00146 0.00000 -0.00290 -0.00290 2.64075 R16 2.08215 -0.00003 0.00000 0.00004 0.00004 2.08219 A1 2.01250 -0.00003 0.00000 -0.00046 -0.00046 2.01204 A2 2.09351 0.00008 0.00000 0.00064 0.00064 2.09415 A3 1.57445 0.00004 0.00000 -0.00048 -0.00048 1.57398 A4 2.09531 -0.00004 0.00000 -0.00078 -0.00078 2.09453 A5 1.58422 0.00007 0.00000 0.00167 0.00167 1.58590 A6 1.91865 -0.00013 0.00000 0.00015 0.00015 1.91880 A7 2.09430 0.00007 0.00000 -0.00014 -0.00014 2.09416 A8 2.09486 -0.00005 0.00000 -0.00041 -0.00041 2.09444 A9 1.91947 -0.00021 0.00000 -0.00059 -0.00059 1.91888 A10 2.01167 0.00000 0.00000 0.00050 0.00050 2.01217 A11 1.57356 0.00003 0.00000 0.00045 0.00045 1.57401 A12 1.58525 0.00013 0.00000 0.00042 0.00042 1.58567 A13 1.77387 -0.00008 0.00000 0.00002 0.00003 1.77389 A14 1.55154 -0.00002 0.00000 -0.00053 -0.00053 1.55101 A15 1.73290 0.00009 0.00000 0.00095 0.00095 1.73385 A16 2.00307 -0.00003 0.00000 -0.00050 -0.00050 2.00257 A17 2.09461 0.00003 0.00000 -0.00016 -0.00016 2.09445 A18 2.11570 0.00000 0.00000 0.00047 0.00047 2.11616 A19 1.77416 -0.00010 0.00000 -0.00011 -0.00011 1.77405 A20 1.55089 -0.00003 0.00000 0.00034 0.00034 1.55123 A21 1.73351 0.00014 0.00000 0.00029 0.00029 1.73380 A22 2.00308 -0.00001 0.00000 -0.00043 -0.00043 2.00264 A23 2.09431 -0.00001 0.00000 0.00011 0.00011 2.09442 A24 2.11589 0.00001 0.00000 0.00010 0.00010 2.11599 A25 2.08874 -0.00002 0.00000 -0.00052 -0.00052 2.08822 A26 2.11458 0.00013 0.00000 0.00040 0.00040 2.11498 A27 2.06625 -0.00009 0.00000 0.00009 0.00009 2.06635 A28 2.11500 0.00001 0.00000 0.00000 0.00000 2.11500 A29 2.08708 0.00021 0.00000 0.00130 0.00130 2.08838 A30 2.06730 -0.00021 0.00000 -0.00107 -0.00107 2.06623 D1 0.00244 -0.00002 0.00000 -0.00248 -0.00248 -0.00004 D2 2.69927 0.00004 0.00000 -0.00251 -0.00250 2.69677 D3 -1.78324 0.00004 0.00000 -0.00258 -0.00258 -1.78582 D4 -2.69584 -0.00004 0.00000 -0.00084 -0.00084 -2.69667 D5 0.00100 0.00002 0.00000 -0.00087 -0.00087 0.00013 D6 1.80168 0.00002 0.00000 -0.00094 -0.00094 1.80074 D7 1.78829 -0.00002 0.00000 -0.00266 -0.00266 1.78563 D8 -1.79806 0.00004 0.00000 -0.00269 -0.00268 -1.80075 D9 0.00262 0.00004 0.00000 -0.00276 -0.00276 -0.00014 D10 -1.09327 0.00004 0.00000 0.00248 0.00248 -1.09079 D11 0.91509 0.00001 0.00000 0.00210 0.00210 0.91719 D12 3.03541 0.00002 0.00000 0.00229 0.00229 3.03770 D13 0.91933 0.00001 0.00000 0.00202 0.00202 0.92135 D14 2.92769 -0.00001 0.00000 0.00165 0.00165 2.92934 D15 -1.23518 0.00000 0.00000 0.00184 0.00184 -1.23334 D16 3.05773 -0.00003 0.00000 0.00195 0.00195 3.05968 D17 -1.21709 -0.00006 0.00000 0.00157 0.00157 -1.21552 D18 0.90322 -0.00005 0.00000 0.00176 0.00176 0.90498 D19 -3.06192 0.00005 0.00000 0.00257 0.00257 -3.05935 D20 1.21279 0.00009 0.00000 0.00320 0.00320 1.21599 D21 -0.90740 0.00008 0.00000 0.00275 0.00275 -0.90465 D22 1.08840 0.00000 0.00000 0.00267 0.00267 1.09107 D23 -0.92007 0.00004 0.00000 0.00330 0.00330 -0.91678 D24 -3.04026 0.00004 0.00000 0.00284 0.00284 -3.03741 D25 -0.92337 0.00000 0.00000 0.00216 0.00216 -0.92121 D26 -2.93184 0.00004 0.00000 0.00279 0.00279 -2.92905 D27 1.23116 0.00003 0.00000 0.00234 0.00234 1.23350 D28 1.04273 0.00011 0.00000 0.00014 0.00014 1.04287 D29 -1.91832 0.00005 0.00000 -0.00125 -0.00125 -1.91957 D30 2.95032 0.00008 0.00000 0.00074 0.00074 2.95107 D31 -0.01073 0.00002 0.00000 -0.00064 -0.00064 -0.01137 D32 -0.60445 0.00008 0.00000 0.00008 0.00008 -0.60437 D33 2.71768 0.00001 0.00000 -0.00131 -0.00131 2.71638 D34 1.91813 -0.00002 0.00000 0.00061 0.00061 1.91874 D35 -1.04412 -0.00006 0.00000 0.00077 0.00077 -1.04334 D36 0.00988 0.00000 0.00000 0.00051 0.00051 0.01039 D37 -2.95236 -0.00004 0.00000 0.00067 0.00067 -2.95169 D38 -2.71824 0.00003 0.00000 0.00121 0.00121 -2.71702 D39 0.60270 -0.00001 0.00000 0.00138 0.00138 0.60408 D40 0.00146 -0.00002 0.00000 -0.00120 -0.00120 0.00026 D41 2.96450 0.00009 0.00000 0.00040 0.00040 2.96490 D42 -2.96303 -0.00007 0.00000 -0.00098 -0.00098 -2.96401 D43 0.00001 0.00004 0.00000 0.00063 0.00062 0.00063 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.005873 0.001800 NO RMS Displacement 0.001636 0.001200 NO Predicted change in Energy=-3.096694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870192 1.426883 -1.313079 2 1 0 2.908368 1.218604 -1.014269 3 1 0 1.412973 0.677857 -1.975746 4 6 0 1.396799 2.726159 -1.307420 5 1 0 2.058469 3.551166 -1.004076 6 1 0 0.562965 3.010445 -1.965523 7 6 0 0.195132 3.050191 0.407767 8 1 0 -0.171947 4.070866 0.231618 9 1 0 1.102232 2.987551 1.028212 10 6 0 1.163624 0.392893 0.396267 11 1 0 1.538845 -0.623315 0.211642 12 1 0 1.819199 1.019885 1.019817 13 6 0 -0.186597 0.662762 0.279389 14 1 0 -0.883068 -0.147553 0.010376 15 6 0 -0.665127 1.975689 0.285219 16 1 0 -1.720612 2.149706 0.021150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100217 0.000000 3 H 1.099644 1.858239 0.000000 4 C 1.382841 2.154878 2.154637 0.000000 5 H 2.154880 2.482595 3.101082 1.100209 0.000000 6 H 2.154575 3.101048 2.482658 1.099635 1.858303 7 C 2.898666 3.569110 3.576624 2.119167 2.390878 8 H 3.680634 4.379038 4.347061 2.576401 2.602265 9 H 2.916692 3.250081 3.801975 2.368602 2.315653 10 C 2.119018 2.390720 2.402046 2.898457 3.568809 11 H 2.576408 2.602137 2.548246 3.680584 4.378843 12 H 2.368682 2.315876 3.042269 2.916475 3.249735 13 C 2.711128 3.400194 2.764866 3.046754 3.876916 14 H 3.436687 4.158277 3.146074 3.897768 4.833453 15 C 3.046898 3.877075 3.333891 2.711318 3.400351 16 H 3.898270 4.833890 3.996659 3.437390 4.158922 6 7 8 9 10 6 H 0.000000 7 C 2.401954 0.000000 8 H 2.547943 1.098887 0.000000 9 H 3.042003 1.100775 1.852476 0.000000 10 C 3.576370 2.828311 3.916420 2.671212 0.000000 11 H 4.347022 3.916462 4.996252 3.727703 1.098888 12 H 3.801672 2.671020 3.727520 2.094236 1.100778 13 C 3.333629 2.421160 3.408469 2.761604 1.381878 14 H 3.996015 3.397941 4.283654 3.847893 2.151730 15 C 2.764918 1.381890 2.153106 2.167824 2.421137 16 H 3.146818 2.151842 2.476593 3.112010 3.397929 11 12 13 14 15 11 H 0.000000 12 H 1.852525 0.000000 13 C 2.153075 2.167715 0.000000 14 H 2.476392 3.111934 1.101840 0.000000 15 C 3.408478 2.761354 1.397426 2.152020 0.000000 16 H 4.283688 3.847609 2.151950 2.445198 1.101845 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 1.456363 -0.690467 -0.252138 2 1 0 2.001703 -1.239996 0.529591 3 1 0 1.301419 -1.240499 -1.191646 4 6 0 1.455438 0.692374 -0.252101 5 1 0 2.000002 1.242598 0.529669 6 1 0 1.299625 1.242158 -1.191599 7 6 0 -0.384663 1.413963 0.512232 8 1 0 -0.273842 2.497979 0.370173 9 1 0 -0.089993 1.047287 1.507432 10 6 0 -0.382588 -1.414347 0.512385 11 1 0 -0.270433 -2.498272 0.370674 12 1 0 -0.088662 -1.046949 1.507542 13 6 0 -1.254530 -0.699600 -0.286641 14 1 0 -1.841750 -1.223996 -1.057505 15 6 0 -1.255655 0.697826 -0.286605 16 1 0 -1.844248 1.221201 -1.057124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768118 3.8585728 2.4543911 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 142.2024768264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.000033 0.001754 Ang= 0.20 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) = 0.111654682921 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 0.000036531 -0.000136217 0.000025402 2 1 0.000008484 -0.000010619 -0.000004799 3 1 0.000006679 -0.000002966 -0.000002659 4 6 -0.000072444 0.000110069 0.000020078 5 1 -0.000004546 0.000015514 -0.000005368 6 1 0.000005492 0.000018928 -0.000009898 7 6 0.000021125 0.000010154 -0.000019258 8 1 -0.000010104 -0.000004069 0.000002959 9 1 -0.000009739 -0.000001218 0.000007473 10 6 0.000032865 0.000001088 -0.000003834 11 1 -0.000000061 0.000004874 -0.000010304 12 1 0.000004491 -0.000013190 0.000006939 13 6 -0.000002807 -0.000020747 -0.000022965 14 1 -0.000003359 -0.000007885 0.000024150 15 6 -0.000019244 0.000014678 -0.000007249 16 1 0.000006637 0.000021607 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136217 RMS 0.000030546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152045 RMS 0.000018600 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 8 10 11 12 13 14 16 17 18 20 21 22 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 --- -0.08028 0.00108 0.00629 0.01254 0.01423 Eigenvalues --- 0.01684 0.01865 0.02355 0.02893 0.03107 Eigenvalues --- 0.03413 0.03501 0.03900 0.04564 0.04735 Eigenvalues --- 0.04829 0.05422 0.06229 0.06257 0.07061 Eigenvalues --- 0.08417 0.09210 0.09435 0.09766 0.10444 Eigenvalues --- 0.11459 0.17314 0.18999 0.31661 0.32268 Eigenvalues --- 0.34390 0.34710 0.37574 0.38920 0.39123 Eigenvalues --- 0.39577 0.40096 0.41856 0.43589 0.48426 Eigenvalues --- 0.57719 1.16020 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 0.58710 0.54475 0.20766 -0.19100 -0.17255 D38 D32 D33 R10 R13 1 -0.16103 0.15736 0.14508 -0.13118 -0.12272 RFO step: Lambda0=1.462968932D-08 Lambda=-1.31504040D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071394 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.00001 0.00000 0.00002 0.00002 2.07913 R2 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R3 2.61319 0.00015 0.00000 -0.00001 -0.00001 2.61318 R4 4.00436 -0.00002 0.00000 0.00028 0.00028 4.00464 R5 2.07909 0.00001 0.00000 0.00001 0.00001 2.07911 R6 2.07801 0.00001 0.00000 -0.00002 -0.00002 2.07799 R7 4.00465 -0.00002 0.00000 0.00089 0.00089 4.00553 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 2.08016 0.00000 0.00000 -0.00002 -0.00002 2.08015 R10 2.61139 0.00000 0.00000 -0.00009 -0.00009 2.61130 R11 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R12 2.08017 0.00000 0.00000 -0.00003 -0.00003 2.08014 R13 2.61137 0.00003 0.00000 -0.00009 -0.00009 2.61128 R14 2.08218 0.00000 0.00000 0.00001 0.00001 2.08218 R15 2.64075 0.00005 0.00000 0.00031 0.00031 2.64106 R16 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08217 A1 2.01204 -0.00001 0.00000 -0.00025 -0.00025 2.01178 A2 2.09415 0.00001 0.00000 0.00026 0.00026 2.09441 A3 1.57398 0.00000 0.00000 -0.00019 -0.00019 1.57378 A4 2.09453 -0.00001 0.00000 -0.00009 -0.00009 2.09445 A5 1.58590 0.00001 0.00000 0.00024 0.00024 1.58614 A6 1.91880 0.00000 0.00000 0.00010 0.00010 1.91890 A7 2.09416 0.00001 0.00000 0.00008 0.00008 2.09424 A8 2.09444 0.00000 0.00000 0.00017 0.00017 2.09461 A9 1.91888 -0.00001 0.00000 0.00001 0.00001 1.91889 A10 2.01217 -0.00001 0.00000 -0.00013 -0.00013 2.01204 A11 1.57401 0.00000 0.00000 -0.00020 -0.00020 1.57381 A12 1.58567 0.00000 0.00000 -0.00013 -0.00013 1.58554 A13 1.77389 0.00000 0.00000 0.00024 0.00024 1.77414 A14 1.55101 0.00001 0.00000 -0.00034 -0.00034 1.55067 A15 1.73385 0.00000 0.00000 -0.00002 -0.00002 1.73383 A16 2.00257 0.00000 0.00000 0.00016 0.00016 2.00273 A17 2.09445 0.00000 0.00000 -0.00012 -0.00012 2.09434 A18 2.11616 0.00000 0.00000 0.00001 0.00001 2.11617 A19 1.77405 0.00000 0.00000 -0.00049 -0.00049 1.77356 A20 1.55123 0.00001 0.00000 0.00013 0.00013 1.55135 A21 1.73380 -0.00001 0.00000 0.00000 0.00000 1.73379 A22 2.00264 0.00000 0.00000 -0.00013 -0.00013 2.00251 A23 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09440 A24 2.11599 0.00000 0.00000 0.00030 0.00030 2.11629 A25 2.08822 -0.00001 0.00000 0.00005 0.00005 2.08827 A26 2.11498 0.00001 0.00000 0.00011 0.00011 2.11509 A27 2.06635 0.00000 0.00000 -0.00004 -0.00004 2.06631 A28 2.11500 0.00001 0.00000 0.00015 0.00015 2.11515 A29 2.08838 -0.00003 0.00000 -0.00033 -0.00033 2.08805 A30 2.06623 0.00002 0.00000 0.00023 0.00023 2.06646 D1 -0.00004 0.00000 0.00000 -0.00131 -0.00131 -0.00136 D2 2.69677 -0.00001 0.00000 -0.00103 -0.00103 2.69573 D3 -1.78582 0.00000 0.00000 -0.00111 -0.00111 -1.78692 D4 -2.69667 0.00000 0.00000 -0.00104 -0.00104 -2.69771 D5 0.00013 0.00000 0.00000 -0.00076 -0.00076 -0.00062 D6 1.80074 0.00000 0.00000 -0.00083 -0.00083 1.79991 D7 1.78563 0.00000 0.00000 -0.00136 -0.00136 1.78427 D8 -1.80075 0.00000 0.00000 -0.00108 -0.00108 -1.80183 D9 -0.00014 0.00000 0.00000 -0.00116 -0.00116 -0.00130 D10 -1.09079 0.00000 0.00000 0.00079 0.00079 -1.09001 D11 0.91719 0.00000 0.00000 0.00064 0.00064 0.91784 D12 3.03770 0.00000 0.00000 0.00097 0.00097 3.03866 D13 0.92135 0.00000 0.00000 0.00053 0.00053 0.92189 D14 2.92934 -0.00001 0.00000 0.00039 0.00039 2.92973 D15 -1.23334 0.00000 0.00000 0.00071 0.00071 -1.23263 D16 3.05968 -0.00001 0.00000 0.00057 0.00057 3.06024 D17 -1.21552 -0.00001 0.00000 0.00042 0.00042 -1.21510 D18 0.90498 -0.00001 0.00000 0.00075 0.00075 0.90573 D19 -3.05935 0.00001 0.00000 0.00114 0.00114 -3.05821 D20 1.21599 0.00000 0.00000 0.00103 0.00103 1.21702 D21 -0.90465 0.00000 0.00000 0.00109 0.00109 -0.90356 D22 1.09107 0.00000 0.00000 0.00113 0.00113 1.09221 D23 -0.91678 -0.00001 0.00000 0.00103 0.00103 -0.91575 D24 -3.03741 0.00000 0.00000 0.00108 0.00108 -3.03633 D25 -0.92121 0.00001 0.00000 0.00127 0.00127 -0.91994 D26 -2.92905 0.00000 0.00000 0.00116 0.00116 -2.92789 D27 1.23350 0.00001 0.00000 0.00122 0.00122 1.23471 D28 1.04287 0.00001 0.00000 0.00019 0.00019 1.04306 D29 -1.91957 0.00000 0.00000 -0.00016 -0.00016 -1.91973 D30 2.95107 0.00001 0.00000 0.00043 0.00043 2.95149 D31 -0.01137 0.00000 0.00000 0.00008 0.00008 -0.01129 D32 -0.60437 0.00000 0.00000 0.00060 0.00060 -0.60377 D33 2.71638 -0.00001 0.00000 0.00026 0.00026 2.71663 D34 1.91874 0.00001 0.00000 0.00118 0.00118 1.91992 D35 -1.04334 0.00000 0.00000 0.00045 0.00045 -1.04290 D36 0.01039 0.00001 0.00000 0.00178 0.00178 0.01217 D37 -2.95169 0.00000 0.00000 0.00105 0.00105 -2.95064 D38 -2.71702 0.00001 0.00000 0.00139 0.00139 -2.71563 D39 0.60408 0.00000 0.00000 0.00066 0.00066 0.60474 D40 0.00026 0.00000 0.00000 -0.00088 -0.00088 -0.00062 D41 2.96490 0.00000 0.00000 -0.00059 -0.00059 2.96431 D42 -2.96401 -0.00001 0.00000 -0.00161 -0.00161 -2.96562 D43 0.00063 -0.00001 0.00000 -0.00132 -0.00132 -0.00069 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003128 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-5.843382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870004 1.426803 -1.313324 2 1 0 2.908173 1.217651 -1.015056 3 1 0 1.412170 0.678202 -1.976046 4 6 0 1.397334 2.726337 -1.307359 5 1 0 2.059169 3.550883 -1.003097 6 1 0 0.564004 3.011536 -1.965691 7 6 0 0.194597 3.050367 0.407660 8 1 0 -0.172916 4.070862 0.231380 9 1 0 1.101652 2.988009 1.028183 10 6 0 1.163799 0.392881 0.396395 11 1 0 1.539146 -0.623196 0.211269 12 1 0 1.819634 1.019702 1.019819 13 6 0 -0.186424 0.662594 0.279725 14 1 0 -0.883047 -0.148034 0.012031 15 6 0 -0.665226 1.975598 0.284932 16 1 0 -1.720623 2.149594 0.020524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100228 0.000000 3 H 1.099644 1.858099 0.000000 4 C 1.382838 2.155042 2.154581 0.000000 5 H 2.154933 2.482926 3.101215 1.100216 0.000000 6 H 2.154669 3.101106 2.482728 1.099627 1.858225 7 C 2.899091 3.570219 3.576549 2.119637 2.391104 8 H 3.681124 4.380356 4.346880 2.577043 2.603173 9 H 2.917256 3.251540 3.802239 2.368682 2.315116 10 C 2.119164 2.390665 2.402409 2.898678 3.568366 11 H 2.576111 2.601313 2.548354 3.680451 4.378132 12 H 2.368929 2.316208 3.042673 2.916624 3.249067 13 C 2.711220 3.400158 2.764823 3.047320 3.876923 14 H 3.437436 4.158527 3.146924 3.899094 4.834160 15 C 3.046799 3.877322 3.333291 2.711669 3.400421 16 H 3.897971 4.833911 3.995707 3.437668 4.159115 6 7 8 9 10 6 H 0.000000 7 C 2.402241 0.000000 8 H 2.548007 1.098886 0.000000 9 H 3.041857 1.100766 1.852563 0.000000 10 C 3.577227 2.828730 3.916833 2.671649 0.000000 11 H 4.347567 3.916816 4.996573 3.728211 1.098895 12 H 3.802272 2.671906 3.728467 2.095185 1.100764 13 C 3.335051 2.421364 3.408638 2.761681 1.381832 14 H 3.998527 3.398177 4.283863 3.847903 2.151721 15 C 2.765768 1.381841 2.152991 2.167776 2.421312 16 H 3.147620 2.151588 2.476112 3.111840 3.398119 11 12 13 14 15 11 H 0.000000 12 H 1.852442 0.000000 13 C 2.153029 2.167840 0.000000 14 H 2.476387 3.111869 1.101845 0.000000 15 C 3.408579 2.761942 1.397590 2.152147 0.000000 16 H 4.283788 3.848202 2.152236 2.445547 1.101839 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 1.456222 -0.690701 -0.252472 2 1 0 2.001524 -1.241217 0.528605 3 1 0 1.300901 -1.240008 -1.192341 4 6 0 1.455966 0.692136 -0.251599 5 1 0 2.000049 1.241707 0.530974 6 1 0 1.301044 1.242720 -1.190767 7 6 0 -0.384740 1.414330 0.512009 8 1 0 -0.274026 2.498319 0.369671 9 1 0 -0.090164 1.047790 1.507277 10 6 0 -0.382805 -1.414399 0.512444 11 1 0 -0.270400 -2.498253 0.370330 12 1 0 -0.088623 -1.047394 1.507655 13 6 0 -1.254771 -0.699573 -0.286405 14 1 0 -1.843047 -1.224032 -1.056428 15 6 0 -1.255468 0.698017 -0.286874 16 1 0 -1.843686 1.221514 -1.057587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761461 3.8580528 2.4538570 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 142.1968426845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000025 0.000080 Ang= -0.01 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) = 0.111654741337 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 0.000040516 -0.000017083 -0.000059067 2 1 -0.000008954 0.000009799 0.000024724 3 1 -0.000008232 -0.000008827 0.000006736 4 6 0.000015726 0.000028708 -0.000018639 5 1 -0.000003984 0.000003938 -0.000005257 6 1 -0.000013381 0.000001293 0.000014291 7 6 -0.000032406 -0.000044587 0.000023232 8 1 0.000013712 -0.000002206 -0.000008461 9 1 -0.000003322 -0.000000249 -0.000003403 10 6 -0.000009492 -0.000026143 0.000019103 11 1 -0.000011830 -0.000009807 0.000016043 12 1 -0.000005073 0.000023548 -0.000020469 13 6 -0.000040654 0.000091697 0.000011500 14 1 0.000010260 0.000008861 -0.000028357 15 6 0.000058947 -0.000036932 0.000031994 16 1 -0.000001832 -0.000022010 -0.000003971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091697 RMS 0.000025943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100247 RMS 0.000014766 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 8 10 11 12 13 14 16 17 18 20 21 22 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 --- -0.08318 -0.00016 0.01106 0.01262 0.01429 Eigenvalues --- 0.01726 0.01875 0.02378 0.02937 0.03186 Eigenvalues --- 0.03402 0.03516 0.03885 0.04579 0.04772 Eigenvalues --- 0.04822 0.05409 0.06230 0.06260 0.07058 Eigenvalues --- 0.08367 0.09230 0.09427 0.09758 0.10514 Eigenvalues --- 0.11432 0.17313 0.18976 0.31662 0.32269 Eigenvalues --- 0.34387 0.34711 0.37629 0.38920 0.39124 Eigenvalues --- 0.39589 0.40114 0.41858 0.43615 0.48500 Eigenvalues --- 0.57957 1.15718 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 -0.58222 -0.55009 -0.19524 0.19085 0.18508 D32 D38 D33 R10 R13 1 -0.16460 0.15140 -0.14309 0.13293 0.12231 RFO step: Lambda0=1.540286221D-08 Lambda=-1.64837272D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08135776 RMS(Int)= 0.00354030 Iteration 2 RMS(Cart)= 0.00442437 RMS(Int)= 0.00113671 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00113671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07913 0.00000 0.00000 0.00078 0.00078 2.07991 R2 2.07803 0.00001 0.00000 -0.00082 -0.00082 2.07721 R3 2.61318 0.00002 0.00000 -0.01177 -0.01268 2.60051 R4 4.00464 0.00002 0.00000 0.04418 0.04387 4.04851 R5 2.07911 0.00000 0.00000 0.00127 0.00127 2.08038 R6 2.07799 0.00000 0.00000 -0.00017 -0.00017 2.07783 R7 4.00553 0.00002 0.00000 -0.00474 -0.00506 4.00047 R8 2.07659 -0.00001 0.00000 0.00068 0.00068 2.07728 R9 2.08015 0.00000 0.00000 0.00167 0.00167 2.08182 R10 2.61130 -0.00004 0.00000 0.00171 0.00222 2.61352 R11 2.07661 0.00000 0.00000 0.00129 0.00129 2.07790 R12 2.08014 0.00000 0.00000 -0.00137 -0.00137 2.07878 R13 2.61128 -0.00001 0.00000 -0.01170 -0.01127 2.60002 R14 2.08218 -0.00001 0.00000 0.00127 0.00127 2.08345 R15 2.64106 -0.00010 0.00000 0.01972 0.02063 2.66169 R16 2.08217 0.00000 0.00000 -0.00075 -0.00075 2.08142 A1 2.01178 0.00000 0.00000 -0.01211 -0.01225 1.99953 A2 2.09441 0.00000 0.00000 0.00067 0.00102 2.09542 A3 1.57378 0.00000 0.00000 0.01361 0.01565 1.58944 A4 2.09445 0.00001 0.00000 0.01228 0.01260 2.10705 A5 1.58614 0.00000 0.00000 -0.03931 -0.03688 1.54926 A6 1.91890 -0.00002 0.00000 0.01986 0.01431 1.93321 A7 2.09424 0.00000 0.00000 -0.00066 -0.00052 2.09372 A8 2.09461 0.00001 0.00000 -0.00808 -0.00780 2.08681 A9 1.91889 -0.00002 0.00000 -0.01265 -0.01812 1.90077 A10 2.01204 0.00000 0.00000 0.00478 0.00483 2.01687 A11 1.57381 0.00001 0.00000 -0.02638 -0.02424 1.54957 A12 1.58554 0.00000 0.00000 0.05038 0.05261 1.63815 A13 1.77414 -0.00002 0.00000 0.01954 0.02088 1.79501 A14 1.55067 0.00000 0.00000 0.00178 0.00174 1.55241 A15 1.73383 0.00001 0.00000 -0.01828 -0.02014 1.71369 A16 2.00273 0.00000 0.00000 0.00309 0.00293 2.00566 A17 2.09434 0.00000 0.00000 -0.00088 -0.00025 2.09409 A18 2.11617 0.00000 0.00000 -0.00293 -0.00320 2.11297 A19 1.77356 0.00000 0.00000 -0.02437 -0.02290 1.75067 A20 1.55135 -0.00001 0.00000 -0.00980 -0.00953 1.54182 A21 1.73379 0.00001 0.00000 0.01844 0.01581 1.74961 A22 2.00251 0.00001 0.00000 -0.01061 -0.01100 1.99152 A23 2.09440 0.00000 0.00000 -0.00371 -0.00308 2.09132 A24 2.11629 -0.00001 0.00000 0.02037 0.02023 2.13652 A25 2.08827 0.00000 0.00000 0.00441 0.00481 2.09308 A26 2.11509 0.00000 0.00000 0.00604 0.00519 2.12028 A27 2.06631 0.00000 0.00000 -0.01062 -0.01028 2.05603 A28 2.11515 0.00000 0.00000 0.00008 -0.00071 2.11445 A29 2.08805 0.00002 0.00000 -0.00491 -0.00447 2.08357 A30 2.06646 -0.00002 0.00000 0.00490 0.00517 2.07163 D1 -0.00136 0.00001 0.00000 0.10092 0.10094 0.09959 D2 2.69573 0.00002 0.00000 0.09200 0.09335 2.78908 D3 -1.78692 0.00001 0.00000 0.14289 0.14333 -1.64359 D4 -2.69771 -0.00001 0.00000 0.10179 0.10048 -2.59723 D5 -0.00062 0.00000 0.00000 0.09287 0.09289 0.09226 D6 1.79991 -0.00001 0.00000 0.14375 0.14287 1.94278 D7 1.78427 0.00000 0.00000 0.13167 0.13101 1.91528 D8 -1.80183 0.00001 0.00000 0.12276 0.12342 -1.67841 D9 -0.00130 0.00000 0.00000 0.17364 0.17340 0.17210 D10 -1.09001 -0.00001 0.00000 -0.14804 -0.14795 -1.23795 D11 0.91784 0.00000 0.00000 -0.16285 -0.16252 0.75532 D12 3.03866 -0.00001 0.00000 -0.14248 -0.14246 2.89620 D13 0.92189 0.00000 0.00000 -0.16031 -0.16056 0.76132 D14 2.92973 0.00000 0.00000 -0.17513 -0.17514 2.75459 D15 -1.23263 -0.00001 0.00000 -0.15476 -0.15508 -1.38771 D16 3.06024 0.00000 0.00000 -0.15924 -0.15963 2.90061 D17 -1.21510 0.00001 0.00000 -0.17406 -0.17420 -1.38930 D18 0.90573 0.00000 0.00000 -0.15369 -0.15415 0.75158 D19 -3.05821 0.00000 0.00000 -0.14204 -0.14157 3.08341 D20 1.21702 0.00000 0.00000 -0.14705 -0.14666 1.07035 D21 -0.90356 0.00000 0.00000 -0.14298 -0.14227 -1.04584 D22 1.09221 -0.00001 0.00000 -0.12703 -0.12732 0.96489 D23 -0.91575 0.00000 0.00000 -0.13203 -0.13242 -1.04817 D24 -3.03633 0.00000 0.00000 -0.12797 -0.12802 3.11883 D25 -0.91994 0.00000 0.00000 -0.13186 -0.13165 -1.05159 D26 -2.92789 0.00000 0.00000 -0.13686 -0.13675 -3.06464 D27 1.23471 0.00000 0.00000 -0.13280 -0.13236 1.10235 D28 1.04306 0.00001 0.00000 0.02101 0.01960 1.06265 D29 -1.91973 0.00001 0.00000 0.02000 0.01914 -1.90059 D30 2.95149 0.00000 0.00000 0.03217 0.03136 2.98286 D31 -0.01129 0.00000 0.00000 0.03116 0.03091 0.01962 D32 -0.60377 0.00000 0.00000 0.03086 0.03060 -0.57317 D33 2.71663 0.00000 0.00000 0.02985 0.03014 2.74677 D34 1.91992 -0.00001 0.00000 0.03126 0.03174 1.95166 D35 -1.04290 -0.00001 0.00000 0.03344 0.03460 -1.00829 D36 0.01217 -0.00002 0.00000 0.04991 0.05017 0.06234 D37 -2.95064 -0.00002 0.00000 0.05210 0.05303 -2.89761 D38 -2.71563 -0.00002 0.00000 0.03537 0.03488 -2.68076 D39 0.60474 -0.00002 0.00000 0.03756 0.03774 0.64248 D40 -0.00062 0.00000 0.00000 0.01711 0.01689 0.01626 D41 2.96431 0.00001 0.00000 0.01714 0.01638 2.98069 D42 -2.96562 0.00000 0.00000 0.01780 0.01822 -2.94740 D43 -0.00069 0.00000 0.00000 0.01783 0.01772 0.01703 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.310133 0.001800 NO RMS Displacement 0.081202 0.001200 NO Predicted change in Energy=-4.533473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914580 1.461307 -1.277285 2 1 0 2.941186 1.342755 -0.898551 3 1 0 1.576285 0.653224 -1.941229 4 6 0 1.345326 2.712302 -1.345803 5 1 0 1.947131 3.603796 -1.111228 6 1 0 0.485793 2.881583 -2.010283 7 6 0 0.229935 3.056026 0.420342 8 1 0 -0.123097 4.088768 0.289354 9 1 0 1.159308 2.953619 1.002931 10 6 0 1.131273 0.360419 0.385320 11 1 0 1.482033 -0.651037 0.134323 12 1 0 1.814013 0.923457 1.038729 13 6 0 -0.205157 0.668264 0.274849 14 1 0 -0.928336 -0.114491 -0.007722 15 6 0 -0.657424 2.001926 0.301157 16 1 0 -1.711405 2.207873 0.056442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100642 0.000000 3 H 1.099210 1.850833 0.000000 4 C 1.376130 2.149991 2.155847 0.000000 5 H 2.149161 2.479049 3.087443 1.100889 0.000000 6 H 2.143805 3.103690 2.481839 1.099539 1.861559 7 C 2.874561 3.467803 3.628103 2.116958 2.365275 8 H 3.675601 4.282702 4.434677 2.593196 2.546110 9 H 2.827865 3.063594 3.759490 2.368415 2.347992 10 C 2.142377 2.426745 2.386755 2.928132 3.663983 11 H 2.577155 2.677902 2.453140 3.677160 4.457725 12 H 2.379772 2.280215 3.001614 3.017553 3.438641 13 C 2.744326 3.425095 2.843371 3.034568 3.894984 14 H 3.489571 4.229697 3.255912 3.866621 4.828219 15 C 3.065772 3.850169 3.440458 2.688516 3.368164 16 H 3.934966 4.827736 4.149280 3.400639 4.086189 6 7 8 9 10 6 H 0.000000 7 C 2.450272 0.000000 8 H 2.667654 1.099248 0.000000 9 H 3.088409 1.101649 1.855348 0.000000 10 C 3.537205 2.842522 3.934874 2.665880 0.000000 11 H 4.251027 3.923247 5.006618 3.721851 1.099580 12 H 3.859390 2.727555 3.785914 2.133419 1.100041 13 C 3.255460 2.431436 3.421519 2.759478 1.375870 14 H 3.871237 3.402500 4.289994 3.846164 2.149887 15 C 2.724609 1.383018 2.154194 2.167654 2.429211 16 H 3.090780 2.149555 2.472799 3.113353 3.406180 11 12 13 14 15 11 H 0.000000 12 H 1.845858 0.000000 13 C 2.146372 2.173864 0.000000 14 H 2.473446 3.113338 1.102515 0.000000 15 C 3.412232 2.795552 1.408508 2.155927 0.000000 16 H 4.286896 3.878554 2.164921 2.451671 1.101442 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 1.447483 -0.741942 -0.190501 2 1 0 1.938590 -1.226273 0.667198 3 1 0 1.338921 -1.383049 -1.076763 4 6 0 1.467165 0.628642 -0.312347 5 1 0 2.052912 1.235182 0.395442 6 1 0 1.286004 1.088657 -1.294464 7 6 0 -0.300581 1.418804 0.543357 8 1 0 -0.153806 2.504118 0.449036 9 1 0 0.002193 0.992042 1.512807 10 6 0 -0.473053 -1.417689 0.476346 11 1 0 -0.386268 -2.493815 0.267787 12 1 0 -0.182639 -1.133307 1.498538 13 6 0 -1.292408 -0.633603 -0.302682 14 1 0 -1.904193 -1.095244 -1.095239 15 6 0 -1.217102 0.772409 -0.265901 16 1 0 -1.780738 1.351967 -1.013965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3565673 3.8448083 2.4433897 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 142.0600269190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.002461 0.000403 0.023356 Ang= -2.69 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) = 0.112358561349 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004028329 -0.002458691 -0.003116782 2 1 -0.000269569 0.000138310 0.000403645 3 1 -0.001740870 -0.000271595 0.000633533 4 6 0.002235766 0.002374636 -0.003318551 5 1 -0.000965624 0.000311976 0.000854086 6 1 -0.000624449 0.001096217 0.000893941 7 6 -0.005136458 -0.004609929 0.003061473 8 1 0.000583365 -0.000493071 -0.000906590 9 1 -0.000322417 0.000300867 -0.000584725 10 6 0.001381320 -0.003092242 0.001944525 11 1 -0.000309825 -0.000622541 0.000998446 12 1 -0.000792620 0.002003286 -0.000984355 13 6 -0.004788298 0.009449749 -0.000741974 14 1 0.000558002 0.000330075 -0.000471715 15 6 0.006023174 -0.003389091 0.001387874 16 1 0.000140174 -0.001067956 -0.000052830 ------------------------------------------------------------------- Cartesian Forces: Max 0.009449749 RMS 0.002529457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008729152 RMS 0.001331793 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08437 0.00158 0.01092 0.01264 0.01522 Eigenvalues --- 0.01756 0.01843 0.02383 0.03000 0.03235 Eigenvalues --- 0.03399 0.03517 0.03875 0.04580 0.04805 Eigenvalues --- 0.04864 0.05449 0.06237 0.06268 0.07039 Eigenvalues --- 0.08389 0.09207 0.09417 0.09759 0.10538 Eigenvalues --- 0.11321 0.17274 0.18962 0.31662 0.32268 Eigenvalues --- 0.34390 0.34709 0.37699 0.38920 0.39124 Eigenvalues --- 0.39618 0.40096 0.41859 0.43632 0.48640 Eigenvalues --- 0.57946 1.15590 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 0.59161 0.54093 0.19573 -0.19302 -0.18196 D32 D38 D33 R10 R13 1 0.16632 -0.14775 0.13996 -0.13231 -0.12414 RFO step: Lambda0=1.233975567D-04 Lambda=-1.16916708D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04755120 RMS(Int)= 0.00123724 Iteration 2 RMS(Cart)= 0.00152320 RMS(Int)= 0.00037498 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00037498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07991 -0.00013 0.00000 -0.00097 -0.00097 2.07894 R2 2.07721 0.00035 0.00000 0.00100 0.00100 2.07820 R3 2.60051 0.00295 0.00000 0.01249 0.01215 2.61266 R4 4.04851 0.00190 0.00000 -0.04214 -0.04223 4.00627 R5 2.08038 -0.00009 0.00000 -0.00142 -0.00142 2.07896 R6 2.07783 0.00012 0.00000 0.00026 0.00026 2.07809 R7 4.00047 0.00218 0.00000 -0.00044 -0.00059 3.99988 R8 2.07728 -0.00054 0.00000 -0.00103 -0.00103 2.07625 R9 2.08182 -0.00061 0.00000 -0.00132 -0.00132 2.08050 R10 2.61352 -0.00477 0.00000 -0.00345 -0.00320 2.61032 R11 2.07790 0.00025 0.00000 -0.00110 -0.00110 2.07680 R12 2.07878 -0.00005 0.00000 0.00126 0.00126 2.08004 R13 2.60002 0.00140 0.00000 0.01400 0.01411 2.61413 R14 2.08345 -0.00048 0.00000 -0.00115 -0.00115 2.08230 R15 2.66169 -0.00873 0.00000 -0.02369 -0.02335 2.63835 R16 2.08142 -0.00032 0.00000 0.00052 0.00052 2.08195 A1 1.99953 0.00035 0.00000 0.01288 0.01276 2.01229 A2 2.09542 0.00037 0.00000 -0.00387 -0.00365 2.09177 A3 1.58944 0.00026 0.00000 -0.00145 -0.00080 1.58864 A4 2.10705 -0.00023 0.00000 -0.01157 -0.01153 2.09551 A5 1.54926 0.00076 0.00000 0.02060 0.02138 1.57064 A6 1.93321 -0.00198 0.00000 -0.00938 -0.01119 1.92202 A7 2.09372 0.00051 0.00000 0.00317 0.00315 2.09687 A8 2.08681 0.00076 0.00000 0.00498 0.00512 2.09192 A9 1.90077 -0.00107 0.00000 0.01469 0.01284 1.91360 A10 2.01687 -0.00065 0.00000 -0.00473 -0.00473 2.01214 A11 1.54957 0.00042 0.00000 0.01376 0.01440 1.56397 A12 1.63815 -0.00086 0.00000 -0.03798 -0.03722 1.60094 A13 1.79501 -0.00160 0.00000 -0.01946 -0.01906 1.77595 A14 1.55241 -0.00017 0.00000 0.00211 0.00206 1.55447 A15 1.71369 0.00129 0.00000 0.01218 0.01166 1.72535 A16 2.00566 0.00001 0.00000 -0.00378 -0.00384 2.00182 A17 2.09409 0.00012 0.00000 0.00418 0.00440 2.09849 A18 2.11297 0.00002 0.00000 0.00124 0.00112 2.11409 A19 1.75067 0.00006 0.00000 0.02206 0.02247 1.77313 A20 1.54182 -0.00045 0.00000 0.00586 0.00601 1.54784 A21 1.74961 0.00042 0.00000 -0.00614 -0.00702 1.74259 A22 1.99152 0.00066 0.00000 0.01236 0.01209 2.00361 A23 2.09132 0.00027 0.00000 0.00011 0.00030 2.09163 A24 2.13652 -0.00098 0.00000 -0.02046 -0.02061 2.11592 A25 2.09308 -0.00058 0.00000 -0.00666 -0.00651 2.08657 A26 2.12028 0.00062 0.00000 -0.00295 -0.00330 2.11698 A27 2.05603 0.00006 0.00000 0.01018 0.01034 2.06637 A28 2.11445 0.00069 0.00000 -0.00151 -0.00173 2.11272 A29 2.08357 0.00074 0.00000 0.00584 0.00598 2.08955 A30 2.07163 -0.00136 0.00000 -0.00393 -0.00387 2.06776 D1 0.09959 -0.00018 0.00000 -0.06042 -0.06043 0.03916 D2 2.78908 0.00119 0.00000 -0.05313 -0.05271 2.73637 D3 -1.64359 -0.00024 0.00000 -0.08834 -0.08823 -1.73182 D4 -2.59723 -0.00152 0.00000 -0.05696 -0.05738 -2.65461 D5 0.09226 -0.00015 0.00000 -0.04967 -0.04966 0.04260 D6 1.94278 -0.00158 0.00000 -0.08488 -0.08518 1.85760 D7 1.91528 -0.00102 0.00000 -0.07083 -0.07101 1.84427 D8 -1.67841 0.00035 0.00000 -0.06353 -0.06329 -1.74171 D9 0.17210 -0.00107 0.00000 -0.09875 -0.09881 0.07329 D10 -1.23795 -0.00016 0.00000 0.08760 0.08756 -1.15040 D11 0.75532 0.00043 0.00000 0.10237 0.10246 0.85777 D12 2.89620 -0.00062 0.00000 0.08216 0.08206 2.97826 D13 0.76132 0.00019 0.00000 0.10072 0.10064 0.86196 D14 2.75459 0.00078 0.00000 0.11549 0.11554 2.87013 D15 -1.38771 -0.00027 0.00000 0.09529 0.09514 -1.29257 D16 2.90061 -0.00016 0.00000 0.09505 0.09485 2.99547 D17 -1.38930 0.00043 0.00000 0.10982 0.10975 -1.27955 D18 0.75158 -0.00062 0.00000 0.08961 0.08935 0.84093 D19 3.08341 0.00018 0.00000 0.07486 0.07507 -3.12471 D20 1.07035 0.00035 0.00000 0.07995 0.08012 1.15048 D21 -1.04584 0.00027 0.00000 0.07756 0.07782 -0.96801 D22 0.96489 -0.00034 0.00000 0.06342 0.06332 1.02821 D23 -1.04817 -0.00016 0.00000 0.06851 0.06837 -0.97979 D24 3.11883 -0.00025 0.00000 0.06612 0.06607 -3.09828 D25 -1.05159 0.00030 0.00000 0.06761 0.06766 -0.98393 D26 -3.06464 0.00047 0.00000 0.07269 0.07271 -2.99193 D27 1.10235 0.00039 0.00000 0.07030 0.07041 1.17276 D28 1.06265 0.00093 0.00000 -0.01276 -0.01320 1.04946 D29 -1.90059 0.00063 0.00000 -0.01501 -0.01532 -1.91590 D30 2.98286 -0.00010 0.00000 -0.02667 -0.02689 2.95597 D31 0.01962 -0.00040 0.00000 -0.02892 -0.02901 -0.00939 D32 -0.57317 0.00033 0.00000 -0.02295 -0.02302 -0.59619 D33 2.74677 0.00003 0.00000 -0.02520 -0.02514 2.72163 D34 1.95166 -0.00034 0.00000 -0.02272 -0.02266 1.92900 D35 -1.00829 -0.00103 0.00000 -0.02745 -0.02720 -1.03549 D36 0.06234 -0.00080 0.00000 -0.04546 -0.04540 0.01694 D37 -2.89761 -0.00149 0.00000 -0.05020 -0.04993 -2.94754 D38 -2.68076 -0.00084 0.00000 -0.02439 -0.02459 -2.70535 D39 0.64248 -0.00152 0.00000 -0.02913 -0.02913 0.61335 D40 0.01626 -0.00011 0.00000 -0.00613 -0.00627 0.01000 D41 2.98069 0.00040 0.00000 -0.00293 -0.00319 2.97750 D42 -2.94740 -0.00071 0.00000 -0.00912 -0.00908 -2.95648 D43 0.01703 -0.00021 0.00000 -0.00591 -0.00601 0.01102 Item Value Threshold Converged? Maximum Force 0.008729 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.182796 0.001800 NO RMS Displacement 0.047562 0.001200 NO Predicted change in Energy=-6.368682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892102 1.436815 -1.297200 2 1 0 2.929255 1.270857 -0.970018 3 1 0 1.479553 0.663666 -1.961629 4 6 0 1.374982 2.718793 -1.321474 5 1 0 2.009361 3.575599 -1.049897 6 1 0 0.524037 2.953561 -1.977267 7 6 0 0.210445 3.049216 0.414863 8 1 0 -0.143364 4.077011 0.254836 9 1 0 1.125116 2.966911 1.022069 10 6 0 1.152056 0.383585 0.387304 11 1 0 1.513931 -0.634718 0.187550 12 1 0 1.811895 0.991174 1.025276 13 6 0 -0.196353 0.669993 0.271609 14 1 0 -0.900359 -0.131282 -0.005025 15 6 0 -0.662499 1.985887 0.290960 16 1 0 -1.718713 2.172720 0.039387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100126 0.000000 3 H 1.099737 1.858389 0.000000 4 C 1.382559 2.153092 2.155060 0.000000 5 H 2.156225 2.482826 3.096984 1.100139 0.000000 6 H 2.152815 3.103404 2.481306 1.099676 1.858260 7 C 2.891188 3.531627 3.598500 2.116647 2.378802 8 H 3.677305 4.337713 4.381495 2.575827 2.566703 9 H 2.882442 3.178039 3.785898 2.369851 2.333545 10 C 2.120027 2.405828 2.388134 2.902209 3.604091 11 H 2.576576 2.640894 2.511165 3.680013 4.416276 12 H 2.366205 2.303891 3.023130 2.946659 3.320329 13 C 2.722282 3.416445 2.792141 3.033907 3.879961 14 H 3.453475 4.190841 3.181859 3.877261 4.826924 15 C 3.057731 3.873245 3.377989 2.699708 3.385840 16 H 3.919950 4.841061 4.063277 3.423608 4.129546 6 7 8 9 10 6 H 0.000000 7 C 2.414493 0.000000 8 H 2.586473 1.098704 0.000000 9 H 3.059002 1.100953 1.852029 0.000000 10 C 3.548293 2.827186 3.916255 2.660305 0.000000 11 H 4.306050 3.914347 4.995152 3.717436 1.098998 12 H 3.811142 2.678205 3.733498 2.091701 1.100709 13 C 3.284979 2.417997 3.407471 2.754143 1.383337 14 H 3.928728 3.394961 4.283725 3.841390 2.152074 15 C 2.736624 1.381322 2.154903 2.166217 2.422656 16 H 3.115532 2.151947 2.480820 3.111875 3.400496 11 12 13 14 15 11 H 0.000000 12 H 1.853130 0.000000 13 C 2.152767 2.168924 0.000000 14 H 2.473728 3.110909 1.101905 0.000000 15 C 3.408094 2.766098 1.396153 2.150951 0.000000 16 H 4.284116 3.851393 2.151674 2.445425 1.101719 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 1.478664 -0.661668 -0.225824 2 1 0 2.028402 -1.159921 0.586463 3 1 0 1.362122 -1.252687 -1.145898 4 6 0 1.431449 0.719065 -0.278908 5 1 0 1.972580 1.319423 0.467452 6 1 0 1.237063 1.223813 -1.236369 7 6 0 -0.404153 1.399647 0.525808 8 1 0 -0.311941 2.487749 0.404636 9 1 0 -0.092979 1.018492 1.510688 10 6 0 -0.360927 -1.427076 0.498450 11 1 0 -0.229831 -2.506275 0.337395 12 1 0 -0.083503 -1.073174 1.503113 13 6 0 -1.242222 -0.714747 -0.294977 14 1 0 -1.818885 -1.239828 -1.073402 15 6 0 -1.267991 0.681060 -0.277602 16 1 0 -1.871944 1.204732 -1.035754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807277 3.8590506 2.4560364 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 142.2205847111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999468 0.001795 -0.000707 -0.032551 Ang= 3.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111744405375 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 -0.000194742 -0.001145278 0.000063651 2 1 0.000014745 -0.000185966 -0.000054132 3 1 -0.000087532 0.000031949 0.000003277 4 6 -0.000406862 0.000981003 0.000472550 5 1 0.000138527 -0.000006886 0.000116295 6 1 0.000114995 0.000242836 -0.000118031 7 6 0.001114759 0.000871300 -0.000363949 8 1 -0.000263140 -0.000060948 -0.000085012 9 1 -0.000012714 0.000212878 0.000103551 10 6 -0.000864529 0.000517936 -0.000314869 11 1 0.000119295 0.000104333 0.000091707 12 1 -0.000058768 0.000003211 -0.000013335 13 6 0.001288634 -0.001534497 0.000025602 14 1 0.000012134 -0.000022066 -0.000008289 15 6 -0.000875809 -0.000054419 0.000210732 16 1 -0.000038993 0.000044614 -0.000129749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534497 RMS 0.000481841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136398 RMS 0.000253114 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 17 18 20 21 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08395 0.00126 0.01102 0.01258 0.01604 Eigenvalues --- 0.01739 0.01856 0.02403 0.02919 0.03176 Eigenvalues --- 0.03406 0.03519 0.03875 0.04599 0.04830 Eigenvalues --- 0.04839 0.05380 0.06229 0.06269 0.07013 Eigenvalues --- 0.08486 0.09278 0.09474 0.09758 0.10569 Eigenvalues --- 0.11365 0.17304 0.18988 0.31663 0.32269 Eigenvalues --- 0.34392 0.34712 0.37776 0.38920 0.39123 Eigenvalues --- 0.39625 0.40099 0.41861 0.43657 0.48730 Eigenvalues --- 0.58087 1.15774 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 -0.57985 -0.55445 -0.19966 0.18232 0.17896 D32 D38 D33 R10 R13 1 -0.16478 0.14768 -0.14629 0.13401 0.12193 RFO step: Lambda0=2.171621915D-06 Lambda=-2.50081794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04283902 RMS(Int)= 0.00098076 Iteration 2 RMS(Cart)= 0.00123840 RMS(Int)= 0.00033063 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00033063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07894 0.00003 0.00000 -0.00038 -0.00038 2.07855 R2 2.07820 0.00001 0.00000 -0.00066 -0.00066 2.07754 R3 2.61266 0.00104 0.00000 0.00063 0.00043 2.61309 R4 4.00627 -0.00028 0.00000 0.01738 0.01730 4.02357 R5 2.07896 0.00010 0.00000 0.00054 0.00054 2.07950 R6 2.07809 0.00003 0.00000 0.00046 0.00046 2.07855 R7 3.99988 -0.00038 0.00000 -0.01069 -0.01074 3.98915 R8 2.07625 0.00004 0.00000 0.00079 0.00079 2.07704 R9 2.08050 0.00003 0.00000 -0.00012 -0.00012 2.08038 R10 2.61032 0.00114 0.00000 0.00535 0.00547 2.61579 R11 2.07680 -0.00007 0.00000 -0.00069 -0.00069 2.07612 R12 2.08004 -0.00004 0.00000 -0.00014 -0.00014 2.07990 R13 2.61413 -0.00100 0.00000 -0.01041 -0.01033 2.60380 R14 2.08230 0.00001 0.00000 -0.00013 -0.00013 2.08217 R15 2.63835 0.00111 0.00000 0.00760 0.00779 2.64614 R16 2.08195 0.00007 0.00000 0.00011 0.00011 2.08206 A1 2.01229 -0.00003 0.00000 -0.00012 -0.00010 2.01219 A2 2.09177 -0.00006 0.00000 0.00573 0.00571 2.09748 A3 1.58864 -0.00008 0.00000 -0.02586 -0.02521 1.56343 A4 2.09551 0.00008 0.00000 -0.00052 -0.00046 2.09505 A5 1.57064 -0.00010 0.00000 0.01498 0.01564 1.58627 A6 1.92202 0.00017 0.00000 -0.00130 -0.00286 1.91916 A7 2.09687 0.00011 0.00000 -0.00262 -0.00262 2.09425 A8 2.09192 -0.00008 0.00000 -0.00037 -0.00025 2.09167 A9 1.91360 -0.00010 0.00000 0.00623 0.00469 1.91829 A10 2.01214 -0.00004 0.00000 0.00004 0.00004 2.01218 A11 1.56397 -0.00003 0.00000 0.01665 0.01727 1.58124 A12 1.60094 0.00015 0.00000 -0.01605 -0.01542 1.58552 A13 1.77595 0.00007 0.00000 -0.00131 -0.00080 1.77515 A14 1.55447 0.00016 0.00000 -0.00167 -0.00166 1.55281 A15 1.72535 -0.00015 0.00000 0.01466 0.01401 1.73936 A16 2.00182 0.00001 0.00000 0.00120 0.00115 2.00297 A17 2.09849 0.00004 0.00000 -0.00735 -0.00728 2.09121 A18 2.11409 -0.00007 0.00000 0.00153 0.00150 2.11559 A19 1.77313 -0.00002 0.00000 -0.00140 -0.00086 1.77228 A20 1.54784 -0.00007 0.00000 -0.00112 -0.00107 1.54677 A21 1.74259 0.00011 0.00000 -0.01652 -0.01718 1.72541 A22 2.00361 -0.00003 0.00000 -0.00352 -0.00360 2.00001 A23 2.09163 -0.00011 0.00000 0.00772 0.00776 2.09938 A24 2.11592 0.00013 0.00000 0.00352 0.00342 2.11933 A25 2.08657 -0.00002 0.00000 0.00442 0.00454 2.09111 A26 2.11698 0.00000 0.00000 -0.00340 -0.00361 2.11336 A27 2.06637 0.00002 0.00000 -0.00104 -0.00097 2.06540 A28 2.11272 -0.00002 0.00000 0.00280 0.00261 2.11533 A29 2.08955 -0.00003 0.00000 -0.00149 -0.00140 2.08815 A30 2.06776 0.00004 0.00000 -0.00187 -0.00182 2.06594 D1 0.03916 0.00001 0.00000 -0.03813 -0.03811 0.00105 D2 2.73637 -0.00003 0.00000 -0.04566 -0.04527 2.69110 D3 -1.73182 0.00005 0.00000 -0.06186 -0.06165 -1.79347 D4 -2.65461 0.00003 0.00000 -0.05098 -0.05137 -2.70597 D5 0.04260 -0.00001 0.00000 -0.05851 -0.05852 -0.01592 D6 1.85760 0.00007 0.00000 -0.07471 -0.07491 1.78269 D7 1.84427 0.00000 0.00000 -0.06871 -0.06892 1.77535 D8 -1.74171 -0.00003 0.00000 -0.07624 -0.07607 -1.81778 D9 0.07329 0.00005 0.00000 -0.09244 -0.09246 -0.01917 D10 -1.15040 0.00013 0.00000 0.08010 0.08024 -1.07016 D11 0.85777 0.00008 0.00000 0.07616 0.07627 0.93404 D12 2.97826 0.00021 0.00000 0.07822 0.07829 3.05654 D13 0.86196 0.00010 0.00000 0.08006 0.08001 0.94198 D14 2.87013 0.00005 0.00000 0.07612 0.07604 2.94617 D15 -1.29257 0.00018 0.00000 0.07818 0.07806 -1.21451 D16 2.99547 0.00018 0.00000 0.08569 0.08566 3.08112 D17 -1.27955 0.00013 0.00000 0.08175 0.08168 -1.19787 D18 0.84093 0.00026 0.00000 0.08380 0.08370 0.92464 D19 -3.12471 0.00025 0.00000 0.08286 0.08290 -3.04181 D20 1.15048 0.00020 0.00000 0.08211 0.08215 1.23263 D21 -0.96801 0.00026 0.00000 0.07973 0.07981 -0.88821 D22 1.02821 0.00016 0.00000 0.07742 0.07732 1.10552 D23 -0.97979 0.00012 0.00000 0.07667 0.07657 -0.90322 D24 -3.09828 0.00017 0.00000 0.07429 0.07423 -3.02406 D25 -0.98393 0.00020 0.00000 0.07699 0.07703 -0.90690 D26 -2.99193 0.00015 0.00000 0.07624 0.07628 -2.91565 D27 1.17276 0.00021 0.00000 0.07386 0.07394 1.24670 D28 1.04946 0.00000 0.00000 -0.00543 -0.00589 1.04356 D29 -1.91590 0.00007 0.00000 -0.00153 -0.00175 -1.91765 D30 2.95597 0.00000 0.00000 0.00012 -0.00022 2.95575 D31 -0.00939 0.00006 0.00000 0.00402 0.00392 -0.00547 D32 -0.59619 -0.00007 0.00000 -0.01281 -0.01292 -0.60911 D33 2.72163 -0.00001 0.00000 -0.00891 -0.00878 2.71285 D34 1.92900 0.00000 0.00000 -0.01084 -0.01057 1.91843 D35 -1.03549 0.00005 0.00000 -0.01065 -0.01015 -1.04564 D36 0.01694 -0.00001 0.00000 -0.00105 -0.00093 0.01601 D37 -2.94754 0.00004 0.00000 -0.00087 -0.00051 -2.94805 D38 -2.70535 0.00002 0.00000 -0.02166 -0.02182 -2.72717 D39 0.61335 0.00006 0.00000 -0.02147 -0.02139 0.59196 D40 0.01000 0.00000 0.00000 -0.00536 -0.00535 0.00465 D41 2.97750 -0.00007 0.00000 -0.00919 -0.00941 2.96810 D42 -2.95648 0.00005 0.00000 -0.00572 -0.00548 -2.96196 D43 0.01102 -0.00002 0.00000 -0.00955 -0.00954 0.00149 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.166265 0.001800 NO RMS Displacement 0.042817 0.001200 NO Predicted change in Energy=-1.427647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862243 1.429056 -1.317701 2 1 0 2.897883 1.205729 -1.022054 3 1 0 1.391570 0.686163 -1.977421 4 6 0 1.400848 2.732512 -1.302825 5 1 0 2.070738 3.549685 -0.995557 6 1 0 0.572197 3.027405 -1.963278 7 6 0 0.196375 3.049328 0.401596 8 1 0 -0.176225 4.068201 0.225155 9 1 0 1.100549 2.990853 1.026900 10 6 0 1.163306 0.390936 0.404857 11 1 0 1.547503 -0.621968 0.222068 12 1 0 1.818969 1.025325 1.020532 13 6 0 -0.183060 0.656338 0.280788 14 1 0 -0.878740 -0.154662 0.011794 15 6 0 -0.663826 1.971495 0.281672 16 1 0 -1.718886 2.143392 0.014818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099924 0.000000 3 H 1.099388 1.857863 0.000000 4 C 1.382789 2.156621 2.154695 0.000000 5 H 2.155067 2.485759 3.102432 1.100426 0.000000 6 H 2.153069 3.100519 2.480521 1.099919 1.858732 7 C 2.890740 3.567041 3.559881 2.110966 2.390738 8 H 3.674350 4.381714 4.329838 2.570204 2.609184 9 H 2.918312 3.258111 3.797662 2.363163 2.311686 10 C 2.129181 2.389293 2.411330 2.907849 3.572434 11 H 2.583921 2.590723 2.563840 3.687729 4.377108 12 H 2.373226 2.317058 3.047199 2.913297 3.240431 13 C 2.708418 3.389903 2.753154 3.054030 3.883313 14 H 3.433468 4.145164 3.133411 3.906471 4.841111 15 C 3.038628 3.869350 3.313643 2.711578 3.405853 16 H 3.887205 4.823781 3.970827 3.437439 4.166505 6 7 8 9 10 6 H 0.000000 7 C 2.394650 0.000000 8 H 2.536263 1.099120 0.000000 9 H 3.036718 1.100889 1.853005 0.000000 10 C 3.592832 2.828783 3.917769 2.674031 0.000000 11 H 4.364044 3.916145 4.996893 3.728271 1.098633 12 H 3.803404 2.666923 3.724583 2.092718 1.100635 13 C 3.350851 2.425895 3.412324 2.766641 1.377873 14 H 4.016426 3.401965 4.286213 3.852570 2.149913 15 C 2.771732 1.384214 2.153398 2.169671 2.419039 16 H 3.153316 2.153727 2.475668 3.113152 3.395624 11 12 13 14 15 11 H 0.000000 12 H 1.850625 0.000000 13 C 2.152293 2.165985 0.000000 14 H 2.479767 3.112483 1.101839 0.000000 15 C 3.408751 2.757792 1.400277 2.153965 0.000000 16 H 4.284795 3.844209 2.154259 2.446816 1.101777 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 1.398975 -0.790727 -0.260774 2 1 0 1.896696 -1.393339 0.513154 3 1 0 1.194491 -1.315185 -1.205117 4 6 0 1.505305 0.587861 -0.243597 5 1 0 2.089914 1.084691 0.545282 6 1 0 1.399770 1.156690 -1.179074 7 6 0 -0.274488 1.436807 0.509933 8 1 0 -0.087956 2.510362 0.365878 9 1 0 -0.011666 1.052948 1.507698 10 6 0 -0.492574 -1.383548 0.516408 11 1 0 -0.454560 -2.473044 0.380212 12 1 0 -0.165141 -1.034134 1.507415 13 6 0 -1.303341 -0.610805 -0.286125 14 1 0 -1.927329 -1.089935 -1.057566 15 6 0 -1.198682 0.785552 -0.288678 16 1 0 -1.745389 1.350105 -1.060885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734402 3.8591407 2.4547401 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 142.1972514411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998940 0.000129 0.000410 0.046036 Ang= 5.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111698874264 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 0.000423453 0.000757054 -0.000282909 2 1 0.000093530 0.000145208 -0.000009398 3 1 -0.000050273 -0.000070120 0.000084463 4 6 0.000482577 -0.000928806 -0.000999734 5 1 -0.000120256 -0.000090594 0.000066491 6 1 -0.000000514 0.000138201 0.000068941 7 6 -0.002565437 -0.002387680 0.000756621 8 1 0.000162006 -0.000077112 -0.000061319 9 1 -0.000079855 -0.000057888 -0.000057741 10 6 0.003149132 -0.000879998 0.000222859 11 1 -0.000184896 -0.000279726 0.000013043 12 1 0.000015262 0.000145107 0.000047931 13 6 -0.003598335 0.003204804 -0.000019626 14 1 -0.000042316 0.000051573 -0.000010614 15 6 0.002122698 0.000345060 0.000186745 16 1 0.000193225 -0.000015082 -0.000005754 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598335 RMS 0.001067760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002997493 RMS 0.000552622 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 16 17 18 19 20 21 22 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08350 0.00173 0.00799 0.01209 0.01533 Eigenvalues --- 0.01730 0.01804 0.02413 0.02865 0.03182 Eigenvalues --- 0.03410 0.03548 0.03852 0.04597 0.04824 Eigenvalues --- 0.04960 0.05405 0.06220 0.06343 0.07025 Eigenvalues --- 0.08440 0.09260 0.09533 0.09842 0.10571 Eigenvalues --- 0.11330 0.17349 0.18954 0.31664 0.32270 Eigenvalues --- 0.34393 0.34714 0.38229 0.38926 0.39125 Eigenvalues --- 0.39766 0.40134 0.41927 0.43798 0.50093 Eigenvalues --- 0.58145 1.15826 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D39 D4 1 0.58716 0.55226 0.19546 -0.18721 -0.17737 D32 D38 D33 R10 D3 1 0.16274 -0.15302 0.14625 -0.14408 0.11121 RFO step: Lambda0=6.311080374D-06 Lambda=-9.47844942D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00913898 RMS(Int)= 0.00004575 Iteration 2 RMS(Cart)= 0.00005465 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07855 0.00006 0.00000 0.00052 0.00052 2.07908 R2 2.07754 0.00002 0.00000 0.00048 0.00048 2.07802 R3 2.61309 -0.00071 0.00000 0.00035 0.00034 2.61344 R4 4.02357 0.00024 0.00000 -0.01824 -0.01825 4.00532 R5 2.07950 -0.00012 0.00000 -0.00036 -0.00036 2.07914 R6 2.07855 0.00000 0.00000 -0.00049 -0.00049 2.07806 R7 3.98915 0.00106 0.00000 0.01490 0.01490 4.00405 R8 2.07704 -0.00012 0.00000 -0.00042 -0.00042 2.07662 R9 2.08038 -0.00010 0.00000 -0.00022 -0.00022 2.08016 R10 2.61579 -0.00286 0.00000 -0.00453 -0.00453 2.61126 R11 2.07612 0.00019 0.00000 0.00043 0.00043 2.07654 R12 2.07990 0.00012 0.00000 0.00025 0.00025 2.08015 R13 2.60380 0.00300 0.00000 0.00792 0.00793 2.61173 R14 2.08217 -0.00001 0.00000 -0.00002 -0.00002 2.08215 R15 2.64614 -0.00226 0.00000 -0.00551 -0.00550 2.64064 R16 2.08206 -0.00019 0.00000 0.00012 0.00012 2.08217 A1 2.01219 0.00002 0.00000 -0.00007 -0.00010 2.01209 A2 2.09748 0.00022 0.00000 -0.00299 -0.00301 2.09447 A3 1.56343 0.00002 0.00000 0.00998 0.01002 1.57344 A4 2.09505 -0.00019 0.00000 -0.00078 -0.00078 2.09428 A5 1.58627 0.00040 0.00000 0.00001 0.00004 1.58631 A6 1.91916 -0.00051 0.00000 -0.00044 -0.00051 1.91865 A7 2.09425 -0.00022 0.00000 -0.00003 -0.00003 2.09422 A8 2.09167 0.00029 0.00000 0.00277 0.00277 2.09445 A9 1.91829 0.00009 0.00000 0.00062 0.00056 1.91884 A10 2.01218 -0.00005 0.00000 -0.00024 -0.00025 2.01193 A11 1.58124 0.00019 0.00000 -0.00669 -0.00667 1.57457 A12 1.58552 -0.00036 0.00000 -0.00001 0.00002 1.58553 A13 1.77515 -0.00026 0.00000 -0.00109 -0.00107 1.77408 A14 1.55281 -0.00018 0.00000 -0.00163 -0.00163 1.55118 A15 1.73936 0.00047 0.00000 -0.00513 -0.00516 1.73420 A16 2.00297 0.00003 0.00000 -0.00049 -0.00050 2.00246 A17 2.09121 -0.00016 0.00000 0.00307 0.00307 2.09427 A18 2.11559 0.00012 0.00000 0.00058 0.00057 2.11616 A19 1.77228 0.00006 0.00000 0.00158 0.00163 1.77390 A20 1.54677 0.00017 0.00000 0.00444 0.00446 1.55122 A21 1.72541 -0.00018 0.00000 0.00790 0.00788 1.73329 A22 2.00001 0.00009 0.00000 0.00268 0.00264 2.00265 A23 2.09938 0.00020 0.00000 -0.00460 -0.00463 2.09475 A24 2.11933 -0.00031 0.00000 -0.00337 -0.00342 2.11591 A25 2.09111 0.00002 0.00000 -0.00285 -0.00284 2.08827 A26 2.11336 0.00003 0.00000 0.00151 0.00151 2.11487 A27 2.06540 -0.00004 0.00000 0.00106 0.00106 2.06646 A28 2.11533 0.00014 0.00000 -0.00036 -0.00037 2.11497 A29 2.08815 -0.00005 0.00000 0.00010 0.00010 2.08826 A30 2.06594 -0.00007 0.00000 0.00037 0.00038 2.06632 D1 0.00105 -0.00005 0.00000 -0.00079 -0.00078 0.00027 D2 2.69110 0.00001 0.00000 0.00543 0.00545 2.69656 D3 -1.79347 -0.00024 0.00000 0.00724 0.00726 -1.78622 D4 -2.70597 -0.00018 0.00000 0.00930 0.00929 -2.69669 D5 -0.01592 -0.00013 0.00000 0.01552 0.01552 -0.00040 D6 1.78269 -0.00038 0.00000 0.01733 0.01732 1.80001 D7 1.77535 -0.00025 0.00000 0.00999 0.00998 1.78533 D8 -1.81778 -0.00019 0.00000 0.01621 0.01622 -1.80156 D9 -0.01917 -0.00044 0.00000 0.01802 0.01802 -0.00115 D10 -1.07016 -0.00018 0.00000 -0.01943 -0.01942 -1.08958 D11 0.93404 -0.00004 0.00000 -0.01563 -0.01564 0.91841 D12 3.05654 -0.00034 0.00000 -0.01777 -0.01776 3.03878 D13 0.94198 -0.00016 0.00000 -0.01936 -0.01935 0.92262 D14 2.94617 -0.00002 0.00000 -0.01557 -0.01557 2.93060 D15 -1.21451 -0.00032 0.00000 -0.01771 -0.01770 -1.23221 D16 3.08112 -0.00032 0.00000 -0.02032 -0.02032 3.06081 D17 -1.19787 -0.00018 0.00000 -0.01652 -0.01653 -1.21440 D18 0.92464 -0.00048 0.00000 -0.01866 -0.01866 0.90598 D19 -3.04181 -0.00022 0.00000 -0.01689 -0.01689 -3.05871 D20 1.23263 -0.00019 0.00000 -0.01594 -0.01594 1.21669 D21 -0.88821 -0.00032 0.00000 -0.01580 -0.01580 -0.90401 D22 1.10552 -0.00009 0.00000 -0.01410 -0.01410 1.09142 D23 -0.90322 -0.00006 0.00000 -0.01315 -0.01315 -0.91637 D24 -3.02406 -0.00018 0.00000 -0.01301 -0.01301 -3.03707 D25 -0.90690 -0.00004 0.00000 -0.01372 -0.01372 -0.92062 D26 -2.91565 -0.00001 0.00000 -0.01277 -0.01277 -2.92842 D27 1.24670 -0.00013 0.00000 -0.01263 -0.01263 1.23407 D28 1.04356 0.00006 0.00000 -0.00063 -0.00065 1.04292 D29 -1.91765 0.00000 0.00000 -0.00142 -0.00142 -1.91907 D30 2.95575 0.00000 0.00000 -0.00421 -0.00423 2.95151 D31 -0.00547 -0.00007 0.00000 -0.00500 -0.00500 -0.01048 D32 -0.60911 -0.00004 0.00000 0.00437 0.00437 -0.60475 D33 2.71285 -0.00011 0.00000 0.00359 0.00360 2.71645 D34 1.91843 -0.00013 0.00000 0.00017 0.00019 1.91862 D35 -1.04564 -0.00016 0.00000 0.00187 0.00190 -1.04373 D36 0.01601 -0.00015 0.00000 -0.00537 -0.00535 0.01067 D37 -2.94805 -0.00018 0.00000 -0.00367 -0.00364 -2.95169 D38 -2.72717 -0.00010 0.00000 0.00971 0.00969 -2.71747 D39 0.59196 -0.00013 0.00000 0.01141 0.01140 0.60336 D40 0.00465 -0.00019 0.00000 -0.00404 -0.00403 0.00062 D41 2.96810 -0.00012 0.00000 -0.00329 -0.00329 2.96480 D42 -2.96196 -0.00022 0.00000 -0.00197 -0.00195 -2.96392 D43 0.00149 -0.00015 0.00000 -0.00122 -0.00122 0.00027 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.038683 0.001800 NO RMS Displacement 0.009136 0.001200 NO Predicted change in Energy=-4.459407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869954 1.426912 -1.313382 2 1 0 2.908006 1.217791 -1.014792 3 1 0 1.412040 0.678447 -1.976200 4 6 0 1.396985 2.726477 -1.307153 5 1 0 2.059025 3.551214 -1.003795 6 1 0 0.563318 3.011393 -1.965236 7 6 0 0.195096 3.049880 0.407610 8 1 0 -0.172242 4.070529 0.231780 9 1 0 1.101987 2.987359 1.028371 10 6 0 1.163790 0.392841 0.396710 11 1 0 1.539541 -0.623167 0.212231 12 1 0 1.819094 1.020317 1.020036 13 6 0 -0.186606 0.662586 0.279316 14 1 0 -0.882932 -0.147814 0.010236 15 6 0 -0.665134 1.975447 0.285074 16 1 0 -1.720478 2.149578 0.020538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100200 0.000000 3 H 1.099642 1.858255 0.000000 4 C 1.382971 2.155178 2.154594 0.000000 5 H 2.155053 2.483094 3.101121 1.100234 0.000000 6 H 2.154714 3.101276 2.482556 1.099660 1.858202 7 C 2.898446 3.569266 3.575919 2.118852 2.391156 8 H 3.680598 4.379496 4.346418 2.576289 2.602861 9 H 2.916947 3.250783 3.801928 2.368492 2.315934 10 C 2.119525 2.390642 2.402895 2.898859 3.569058 11 H 2.576721 2.601423 2.549448 3.680891 4.378816 12 H 2.369123 2.316300 3.043024 2.916326 3.249445 13 C 2.711147 3.399940 2.764647 3.047013 3.877293 14 H 3.436584 4.157736 3.145717 3.898086 4.833857 15 C 3.046740 3.876987 3.333200 2.711377 3.400775 16 H 3.897793 4.833528 3.995480 3.437171 4.159144 6 7 8 9 10 6 H 0.000000 7 C 2.401555 0.000000 8 H 2.547489 1.098899 0.000000 9 H 3.041780 1.100775 1.852424 0.000000 10 C 3.577173 2.828134 3.916321 2.671018 0.000000 11 H 4.347919 3.916245 4.996135 3.727389 1.098860 12 H 3.801736 2.670498 3.727004 2.093696 1.100765 13 C 3.334261 2.421018 3.408305 2.761543 1.382068 14 H 3.996838 3.397837 4.283524 3.847831 2.151915 15 C 2.765172 1.381817 2.152941 2.167758 2.421171 16 H 3.146704 2.151695 2.476229 3.111898 3.398033 11 12 13 14 15 11 H 0.000000 12 H 1.852495 0.000000 13 C 2.153426 2.167826 0.000000 14 H 2.476921 3.112100 1.101826 0.000000 15 C 3.408621 2.761129 1.397364 2.152024 0.000000 16 H 4.283992 3.847440 2.151947 2.445322 1.101839 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 1.455056 -0.693082 -0.252574 2 1 0 1.999138 -1.244495 0.528680 3 1 0 1.298786 -1.241943 -1.192544 4 6 0 1.456845 0.689887 -0.251627 5 1 0 2.002656 1.238596 0.530373 6 1 0 1.302386 1.240610 -1.190827 7 6 0 -0.381959 1.414408 0.512182 8 1 0 -0.269446 2.498291 0.370352 9 1 0 -0.088313 1.047239 1.507503 10 6 0 -0.385453 -1.413724 0.512663 11 1 0 -0.275011 -2.497841 0.371287 12 1 0 -0.090763 -1.046456 1.507629 13 6 0 -1.255872 -0.697273 -0.286824 14 1 0 -1.843968 -1.220581 -1.057740 15 6 0 -1.254286 0.700091 -0.286701 16 1 0 -1.841450 1.224739 -1.057436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767530 3.8582845 2.4544205 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 142.2011879846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999353 0.000474 -0.000110 -0.035975 Ang= 4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654832283 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 -0.000037033 -0.000020335 0.000060395 2 1 0.000006927 0.000014796 -0.000011882 3 1 0.000009707 -0.000015511 0.000020249 4 6 -0.000024189 0.000005441 0.000015070 5 1 -0.000011760 -0.000010978 0.000012343 6 1 0.000015684 -0.000001530 -0.000011590 7 6 0.000083228 0.000135643 0.000027342 8 1 0.000005022 0.000003977 -0.000013828 9 1 0.000000639 0.000000597 0.000007467 10 6 -0.000168379 0.000088100 -0.000099861 11 1 -0.000029587 -0.000002675 -0.000009134 12 1 0.000003719 -0.000018683 0.000007745 13 6 0.000235584 -0.000140287 0.000024526 14 1 0.000004232 -0.000011549 0.000022969 15 6 -0.000084201 -0.000036439 -0.000064260 16 1 -0.000009593 0.000009433 0.000012448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235584 RMS 0.000059757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204993 RMS 0.000031635 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 16 17 18 20 21 22 24 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08399 -0.00102 0.01090 0.01241 0.01559 Eigenvalues --- 0.01691 0.01938 0.02439 0.02888 0.03324 Eigenvalues --- 0.03400 0.03556 0.03847 0.04611 0.04827 Eigenvalues --- 0.04966 0.05415 0.06221 0.06322 0.07023 Eigenvalues --- 0.08362 0.09316 0.09511 0.09868 0.10629 Eigenvalues --- 0.11326 0.17354 0.18957 0.31665 0.32271 Eigenvalues --- 0.34394 0.34712 0.38548 0.38930 0.39128 Eigenvalues --- 0.39877 0.40153 0.41969 0.43944 0.50938 Eigenvalues --- 0.58349 1.15612 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D39 1 -0.57672 -0.55848 0.20016 -0.17852 0.16543 D32 D33 R10 D38 D6 1 -0.16444 -0.14727 0.14080 0.13478 0.11889 RFO step: Lambda0=1.961067361D-08 Lambda=-1.02487740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08217571 RMS(Int)= 0.00372310 Iteration 2 RMS(Cart)= 0.00456032 RMS(Int)= 0.00117285 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00117285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07908 0.00000 0.00000 -0.00145 -0.00145 2.07762 R2 2.07802 -0.00001 0.00000 -0.00033 -0.00033 2.07770 R3 2.61344 0.00000 0.00000 -0.00198 -0.00283 2.61060 R4 4.00532 -0.00006 0.00000 0.03770 0.03749 4.04281 R5 2.07914 -0.00001 0.00000 -0.00206 -0.00206 2.07708 R6 2.07806 -0.00001 0.00000 0.00215 0.00215 2.08021 R7 4.00405 -0.00003 0.00000 -0.01759 -0.01800 3.98606 R8 2.07662 0.00000 0.00000 -0.00092 -0.00092 2.07570 R9 2.08016 0.00000 0.00000 0.00063 0.00063 2.08080 R10 2.61126 0.00013 0.00000 0.01073 0.01125 2.62251 R11 2.07654 -0.00001 0.00000 0.00014 0.00014 2.07669 R12 2.08015 0.00000 0.00000 0.00060 0.00060 2.08075 R13 2.61173 -0.00020 0.00000 -0.02643 -0.02605 2.58568 R14 2.08215 0.00000 0.00000 0.00021 0.00021 2.08236 R15 2.64064 0.00010 0.00000 0.01285 0.01372 2.65436 R16 2.08217 0.00001 0.00000 -0.00155 -0.00155 2.08063 A1 2.01209 0.00000 0.00000 0.00233 0.00236 2.01445 A2 2.09447 -0.00002 0.00000 0.00563 0.00599 2.10046 A3 1.57344 0.00001 0.00000 0.02309 0.02499 1.59843 A4 2.09428 0.00002 0.00000 -0.00099 -0.00104 2.09323 A5 1.58631 -0.00003 0.00000 -0.04886 -0.04639 1.53992 A6 1.91865 0.00002 0.00000 0.00885 0.00318 1.92182 A7 2.09422 0.00001 0.00000 0.02298 0.02330 2.11752 A8 2.09445 -0.00001 0.00000 -0.01771 -0.01727 2.07718 A9 1.91884 0.00000 0.00000 -0.01126 -0.01679 1.90206 A10 2.01193 0.00000 0.00000 -0.00729 -0.00743 2.00450 A11 1.57457 -0.00002 0.00000 -0.01796 -0.01514 1.55943 A12 1.58553 0.00002 0.00000 0.03353 0.03560 1.62114 A13 1.77408 0.00001 0.00000 0.00624 0.00800 1.78208 A14 1.55118 0.00002 0.00000 0.01039 0.01047 1.56165 A15 1.73420 -0.00005 0.00000 -0.02072 -0.02314 1.71107 A16 2.00246 0.00000 0.00000 -0.00506 -0.00524 1.99722 A17 2.09427 0.00002 0.00000 0.01164 0.01212 2.10639 A18 2.11616 -0.00001 0.00000 -0.00495 -0.00497 2.11119 A19 1.77390 0.00001 0.00000 0.01482 0.01627 1.79017 A20 1.55122 -0.00001 0.00000 -0.03297 -0.03278 1.51845 A21 1.73329 0.00002 0.00000 0.01281 0.01059 1.74389 A22 2.00265 0.00001 0.00000 -0.00002 0.00000 2.00266 A23 2.09475 -0.00003 0.00000 -0.00240 -0.00208 2.09267 A24 2.11591 0.00001 0.00000 0.00409 0.00398 2.11989 A25 2.08827 -0.00002 0.00000 0.00563 0.00585 2.09411 A26 2.11487 0.00001 0.00000 0.00215 0.00141 2.11628 A27 2.06646 0.00001 0.00000 -0.00360 -0.00349 2.06296 A28 2.11497 -0.00001 0.00000 -0.00640 -0.00707 2.10789 A29 2.08826 0.00000 0.00000 0.00410 0.00437 2.09263 A30 2.06632 0.00001 0.00000 0.00533 0.00546 2.07178 D1 0.00027 -0.00001 0.00000 0.12118 0.12109 0.12136 D2 2.69656 -0.00001 0.00000 0.11420 0.11554 2.81210 D3 -1.78622 0.00001 0.00000 0.13986 0.14026 -1.64595 D4 -2.69669 -0.00001 0.00000 0.10279 0.10137 -2.59532 D5 -0.00040 -0.00001 0.00000 0.09581 0.09582 0.09542 D6 1.80001 0.00001 0.00000 0.12147 0.12054 1.92055 D7 1.78533 0.00001 0.00000 0.15892 0.15794 1.94327 D8 -1.80156 0.00001 0.00000 0.15194 0.15240 -1.64917 D9 -0.00115 0.00003 0.00000 0.17761 0.17712 0.17596 D10 -1.08958 -0.00001 0.00000 -0.11520 -0.11486 -1.20443 D11 0.91841 -0.00001 0.00000 -0.12131 -0.12108 0.79732 D12 3.03878 0.00001 0.00000 -0.12210 -0.12217 2.91661 D13 0.92262 -0.00001 0.00000 -0.11295 -0.11314 0.80948 D14 2.93060 -0.00001 0.00000 -0.11905 -0.11936 2.81124 D15 -1.23221 0.00000 0.00000 -0.11985 -0.12045 -1.35266 D16 3.06081 -0.00001 0.00000 -0.13331 -0.13328 2.92753 D17 -1.21440 0.00000 0.00000 -0.13942 -0.13950 -1.35390 D18 0.90598 0.00001 0.00000 -0.14022 -0.14059 0.76539 D19 -3.05871 0.00001 0.00000 -0.15843 -0.15812 3.06636 D20 1.21669 0.00001 0.00000 -0.15598 -0.15577 1.06092 D21 -0.90401 0.00002 0.00000 -0.15121 -0.15074 -1.05475 D22 1.09142 0.00000 0.00000 -0.17308 -0.17333 0.91809 D23 -0.91637 0.00000 0.00000 -0.17064 -0.17097 -1.08735 D24 -3.03707 0.00001 0.00000 -0.16587 -0.16595 3.08017 D25 -0.92062 0.00000 0.00000 -0.16584 -0.16577 -1.08639 D26 -2.92842 0.00000 0.00000 -0.16339 -0.16341 -3.09183 D27 1.23407 0.00001 0.00000 -0.15863 -0.15839 1.07568 D28 1.04292 0.00000 0.00000 0.01412 0.01252 1.05543 D29 -1.91907 -0.00001 0.00000 -0.00621 -0.00707 -1.92614 D30 2.95151 -0.00001 0.00000 0.01222 0.01111 2.96262 D31 -0.01048 -0.00002 0.00000 -0.00812 -0.00848 -0.01895 D32 -0.60475 0.00001 0.00000 0.01569 0.01537 -0.58938 D33 2.71645 0.00000 0.00000 -0.00464 -0.00421 2.71224 D34 1.91862 0.00001 0.00000 0.02911 0.02989 1.94851 D35 -1.04373 0.00001 0.00000 0.00212 0.00357 -1.04016 D36 0.01067 0.00000 0.00000 0.00344 0.00372 0.01439 D37 -2.95169 0.00000 0.00000 -0.02355 -0.02260 -2.97429 D38 -2.71747 0.00002 0.00000 -0.00126 -0.00168 -2.71916 D39 0.60336 0.00002 0.00000 -0.02825 -0.02800 0.57535 D40 0.00062 -0.00001 0.00000 0.04504 0.04496 0.04558 D41 2.96480 -0.00001 0.00000 0.06503 0.06423 3.02903 D42 -2.96392 -0.00001 0.00000 0.01747 0.01817 -2.94575 D43 0.00027 0.00000 0.00000 0.03746 0.03744 0.03770 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.278410 0.001800 NO RMS Displacement 0.082294 0.001200 NO Predicted change in Energy=-2.995922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922382 1.458289 -1.277540 2 1 0 2.949351 1.334429 -0.905061 3 1 0 1.559369 0.656384 -1.936329 4 6 0 1.348849 2.713576 -1.339027 5 1 0 1.933784 3.620021 -1.128483 6 1 0 0.471960 2.868808 -1.986120 7 6 0 0.240348 3.048461 0.424024 8 1 0 -0.091882 4.087247 0.293426 9 1 0 1.163462 2.936245 1.013693 10 6 0 1.125953 0.366028 0.380638 11 1 0 1.477820 -0.656445 0.184679 12 1 0 1.789919 0.967102 1.021141 13 6 0 -0.201762 0.668044 0.245913 14 1 0 -0.918254 -0.116815 -0.045477 15 6 0 -0.655340 1.996592 0.292798 16 1 0 -1.714513 2.201823 0.073070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099431 0.000000 3 H 1.099469 1.858846 0.000000 4 C 1.381473 2.156845 2.152470 0.000000 5 H 2.166895 2.511021 3.094503 1.099145 0.000000 6 H 2.143682 3.108130 2.465716 1.100800 1.853858 7 C 2.872839 3.470313 3.610140 2.109330 2.367421 8 H 3.665599 4.273579 4.412398 2.574409 2.518620 9 H 2.830205 3.071943 3.749285 2.370494 2.376944 10 C 2.139365 2.432201 2.374972 2.918546 3.676752 11 H 2.609179 2.704906 2.495765 3.700724 4.496716 12 H 2.354304 2.278040 2.982671 2.969025 3.417538 13 C 2.730821 3.420282 2.804264 3.016726 3.894059 14 H 3.473923 4.219403 3.211194 3.850213 4.823999 15 C 3.066004 3.855791 3.416152 2.682107 3.370330 16 H 3.950189 4.843629 4.140576 3.411759 4.094519 6 7 8 9 10 6 H 0.000000 7 C 2.427903 0.000000 8 H 2.645532 1.098412 0.000000 9 H 3.079221 1.101110 1.849183 0.000000 10 C 3.506160 2.825177 3.916402 2.647297 0.000000 11 H 4.260461 3.913432 4.997840 3.700474 1.098936 12 H 3.794354 2.662663 3.715650 2.066405 1.101083 13 C 3.206125 2.427668 3.421299 2.756458 1.368281 14 H 3.822661 3.403198 4.297893 3.844029 2.143244 15 C 2.687943 1.387770 2.165255 2.170410 2.416497 16 H 3.076654 2.159038 2.497261 3.115589 3.396026 11 12 13 14 15 11 H 0.000000 12 H 1.852830 0.000000 13 C 2.139864 2.158057 0.000000 14 H 2.466849 3.105922 1.101940 0.000000 15 C 3.405975 2.751295 1.404625 2.156395 0.000000 16 H 4.286391 3.834635 2.161197 2.454418 1.101022 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 1.440337 -0.761122 -0.189631 2 1 0 1.934034 -1.250681 0.662040 3 1 0 1.300901 -1.390870 -1.080028 4 6 0 1.466918 0.614356 -0.315415 5 1 0 2.069632 1.238353 0.359479 6 1 0 1.256710 1.064832 -1.297578 7 6 0 -0.283745 1.415972 0.545901 8 1 0 -0.109777 2.496921 0.457608 9 1 0 0.008619 0.985377 1.516238 10 6 0 -0.486919 -1.401195 0.483328 11 1 0 -0.447463 -2.487687 0.323205 12 1 0 -0.181226 -1.072104 1.488632 13 6 0 -1.284292 -0.623166 -0.311065 14 1 0 -1.895917 -1.088083 -1.101025 15 6 0 -1.209723 0.778818 -0.268043 16 1 0 -1.790973 1.361968 -0.999023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768122 3.8612208 2.4610396 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 142.2497008747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.000435 -0.000686 0.027194 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112486420189 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 0.000402139 0.002455669 -0.002942896 2 1 -0.000037572 0.000099646 -0.000170830 3 1 -0.000193573 -0.000411317 0.000352832 4 6 0.000935566 -0.001729923 -0.003165815 5 1 0.000937949 -0.000564096 0.001625963 6 1 0.000175511 0.000871105 -0.000078876 7 6 -0.006487064 -0.006943452 0.001113827 8 1 -0.001111085 -0.000567102 -0.000366956 9 1 0.000157018 0.000186985 -0.000443479 10 6 0.010886993 -0.004351141 0.003809599 11 1 0.001114810 0.000152263 -0.000658854 12 1 0.000434213 -0.000329081 0.000094736 13 6 -0.013465068 0.007754238 0.000718961 14 1 -0.000300287 0.000232460 -0.000458579 15 6 0.005943277 0.003188689 0.001702533 16 1 0.000607176 -0.000044945 -0.001132167 ------------------------------------------------------------------- Cartesian Forces: Max 0.013465068 RMS 0.003456758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012451499 RMS 0.001822640 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 17 18 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08488 0.00174 0.00972 0.01241 0.01637 Eigenvalues --- 0.01734 0.01931 0.02443 0.02935 0.03353 Eigenvalues --- 0.03413 0.03559 0.03861 0.04601 0.04826 Eigenvalues --- 0.04998 0.05390 0.06215 0.06331 0.06999 Eigenvalues --- 0.08379 0.09312 0.09492 0.09975 0.10684 Eigenvalues --- 0.11244 0.17323 0.18961 0.31667 0.32272 Eigenvalues --- 0.34393 0.34709 0.38683 0.38936 0.39131 Eigenvalues --- 0.39933 0.40190 0.42017 0.43990 0.51760 Eigenvalues --- 0.58425 1.15490 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D39 1 0.58232 0.55184 -0.19846 0.18216 -0.17541 D32 D33 R10 D38 D6 1 0.16385 0.13963 -0.13663 -0.13639 -0.12233 RFO step: Lambda0=7.816855587D-05 Lambda=-1.33420831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04737088 RMS(Int)= 0.00126411 Iteration 2 RMS(Cart)= 0.00152547 RMS(Int)= 0.00038872 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00038872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07762 -0.00010 0.00000 0.00108 0.00108 2.07871 R2 2.07770 0.00015 0.00000 0.00029 0.00029 2.07799 R3 2.61060 -0.00138 0.00000 0.00270 0.00241 2.61302 R4 4.04281 0.00217 0.00000 -0.02914 -0.02921 4.01361 R5 2.07708 0.00035 0.00000 0.00191 0.00191 2.07899 R6 2.08021 0.00003 0.00000 -0.00181 -0.00181 2.07840 R7 3.98606 0.00263 0.00000 0.00844 0.00831 3.99436 R8 2.07570 -0.00016 0.00000 0.00067 0.00067 2.07637 R9 2.08080 -0.00012 0.00000 -0.00020 -0.00020 2.08060 R10 2.62251 -0.00829 0.00000 -0.01117 -0.01095 2.61156 R11 2.07669 0.00033 0.00000 -0.00017 -0.00017 2.07652 R12 2.08075 0.00014 0.00000 -0.00075 -0.00075 2.07999 R13 2.58568 0.01245 0.00000 0.02721 0.02728 2.61296 R14 2.08236 0.00015 0.00000 -0.00011 -0.00011 2.08225 R15 2.65436 -0.00416 0.00000 -0.01428 -0.01399 2.64037 R16 2.08063 -0.00037 0.00000 0.00124 0.00124 2.08187 A1 2.01445 -0.00009 0.00000 -0.00213 -0.00214 2.01232 A2 2.10046 0.00058 0.00000 -0.00697 -0.00678 2.09368 A3 1.59843 -0.00077 0.00000 -0.01375 -0.01315 1.58528 A4 2.09323 -0.00036 0.00000 0.00257 0.00241 2.09564 A5 1.53992 0.00119 0.00000 0.02779 0.02857 1.56849 A6 1.92182 -0.00073 0.00000 0.00251 0.00064 1.92247 A7 2.11752 -0.00113 0.00000 -0.01942 -0.01934 2.09818 A8 2.07718 0.00093 0.00000 0.01197 0.01219 2.08936 A9 1.90206 0.00056 0.00000 0.01255 0.01074 1.91280 A10 2.00450 0.00026 0.00000 0.00778 0.00770 2.01220 A11 1.55943 0.00062 0.00000 0.00589 0.00690 1.56633 A12 1.62114 -0.00137 0.00000 -0.01939 -0.01877 1.60236 A13 1.78208 -0.00055 0.00000 -0.00578 -0.00517 1.77691 A14 1.56165 -0.00071 0.00000 -0.00517 -0.00512 1.55653 A15 1.71107 0.00166 0.00000 0.01621 0.01538 1.72644 A16 1.99722 0.00047 0.00000 0.00484 0.00477 2.00200 A17 2.10639 -0.00115 0.00000 -0.00889 -0.00876 2.09763 A18 2.11119 0.00052 0.00000 0.00193 0.00196 2.11316 A19 1.79017 -0.00044 0.00000 -0.01712 -0.01667 1.77350 A20 1.51845 0.00081 0.00000 0.02686 0.02692 1.54537 A21 1.74389 -0.00147 0.00000 -0.00343 -0.00411 1.73978 A22 2.00266 -0.00052 0.00000 -0.00047 -0.00036 2.00229 A23 2.09267 0.00147 0.00000 0.00125 0.00134 2.09401 A24 2.11989 -0.00055 0.00000 -0.00300 -0.00315 2.11674 A25 2.09411 0.00057 0.00000 -0.00661 -0.00656 2.08756 A26 2.11628 -0.00049 0.00000 0.00034 -0.00001 2.11627 A27 2.06296 -0.00016 0.00000 0.00302 0.00301 2.06598 A28 2.10789 0.00081 0.00000 0.00474 0.00458 2.11248 A29 2.09263 -0.00041 0.00000 -0.00296 -0.00293 2.08970 A30 2.07178 -0.00044 0.00000 -0.00406 -0.00408 2.06770 D1 0.12136 -0.00030 0.00000 -0.07468 -0.07473 0.04662 D2 2.81210 -0.00006 0.00000 -0.07170 -0.07128 2.74083 D3 -1.64595 -0.00094 0.00000 -0.08160 -0.08147 -1.72742 D4 -2.59532 -0.00064 0.00000 -0.05662 -0.05711 -2.65243 D5 0.09542 -0.00040 0.00000 -0.05364 -0.05365 0.04178 D6 1.92055 -0.00128 0.00000 -0.06354 -0.06384 1.85671 D7 1.94327 -0.00149 0.00000 -0.09412 -0.09450 1.84878 D8 -1.64917 -0.00125 0.00000 -0.09114 -0.09104 -1.74020 D9 0.17596 -0.00213 0.00000 -0.10104 -0.10123 0.07473 D10 -1.20443 0.00000 0.00000 0.05681 0.05694 -1.14749 D11 0.79732 -0.00038 0.00000 0.06151 0.06150 0.85883 D12 2.91661 -0.00087 0.00000 0.06294 0.06287 2.97948 D13 0.80948 -0.00005 0.00000 0.05541 0.05536 0.86484 D14 2.81124 -0.00043 0.00000 0.06011 0.05992 2.87116 D15 -1.35266 -0.00092 0.00000 0.06155 0.06128 -1.29138 D16 2.92753 -0.00009 0.00000 0.07005 0.07013 2.99766 D17 -1.35390 -0.00047 0.00000 0.07475 0.07469 -1.27921 D18 0.76539 -0.00096 0.00000 0.07619 0.07605 0.84144 D19 3.06636 -0.00005 0.00000 0.09053 0.09061 -3.12621 D20 1.06092 -0.00032 0.00000 0.08728 0.08733 1.14825 D21 -1.05475 -0.00087 0.00000 0.08493 0.08501 -0.96974 D22 0.91809 0.00080 0.00000 0.10645 0.10637 1.02447 D23 -1.08735 0.00052 0.00000 0.10320 0.10309 -0.98426 D24 3.08017 -0.00002 0.00000 0.10085 0.10078 -3.10224 D25 -1.08639 0.00052 0.00000 0.09858 0.09857 -0.98782 D26 -3.09183 0.00025 0.00000 0.09532 0.09529 -2.99654 D27 1.07568 -0.00029 0.00000 0.09298 0.09297 1.16866 D28 1.05543 0.00009 0.00000 -0.00529 -0.00580 1.04964 D29 -1.92614 0.00046 0.00000 0.01172 0.01148 -1.91466 D30 2.96262 0.00014 0.00000 -0.00450 -0.00489 2.95773 D31 -0.01895 0.00051 0.00000 0.01252 0.01238 -0.00657 D32 -0.58938 -0.00019 0.00000 -0.00947 -0.00957 -0.59894 D33 2.71224 0.00018 0.00000 0.00755 0.00770 2.71994 D34 1.94851 -0.00061 0.00000 -0.02265 -0.02236 1.92615 D35 -1.04016 0.00000 0.00000 0.00219 0.00264 -1.03752 D36 0.01439 0.00033 0.00000 0.00012 0.00023 0.01462 D37 -2.97429 0.00094 0.00000 0.02496 0.02523 -2.94906 D38 -2.71916 -0.00067 0.00000 0.00657 0.00646 -2.71270 D39 0.57535 -0.00006 0.00000 0.03141 0.03146 0.60682 D40 0.04558 -0.00043 0.00000 -0.03068 -0.03070 0.01488 D41 3.02903 -0.00079 0.00000 -0.04741 -0.04767 2.98136 D42 -2.94575 0.00010 0.00000 -0.00545 -0.00518 -2.95093 D43 0.03770 -0.00026 0.00000 -0.02218 -0.02215 0.01555 Item Value Threshold Converged? Maximum Force 0.012451 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.156690 0.001800 NO RMS Displacement 0.047313 0.001200 NO Predicted change in Energy=-7.522239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891809 1.438399 -1.297308 2 1 0 2.927713 1.270578 -0.967536 3 1 0 1.478538 0.664555 -1.960291 4 6 0 1.373951 2.720285 -1.321553 5 1 0 2.007891 3.578697 -1.053983 6 1 0 0.522015 2.951725 -1.977520 7 6 0 0.212996 3.048768 0.413993 8 1 0 -0.141167 4.076882 0.256372 9 1 0 1.126997 2.965049 1.022111 10 6 0 1.150952 0.381828 0.389637 11 1 0 1.515414 -0.635606 0.190976 12 1 0 1.810840 0.991163 1.025848 13 6 0 -0.196420 0.668660 0.270343 14 1 0 -0.900454 -0.131005 -0.010751 15 6 0 -0.661738 1.985964 0.290930 16 1 0 -1.717893 2.173847 0.040077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100004 0.000000 3 H 1.099625 1.858207 0.000000 4 C 1.382750 2.154334 2.155214 0.000000 5 H 2.157210 2.486154 3.097391 1.100156 0.000000 6 H 2.151553 3.103821 2.479189 1.099842 1.858451 7 C 2.887950 3.527077 3.594898 2.113726 2.378534 8 H 3.675392 4.334896 4.379613 2.574060 2.565866 9 H 2.880156 3.173721 3.782932 2.369316 2.337243 10 C 2.123911 2.405967 2.389437 2.906249 3.610867 11 H 2.580341 2.640128 2.513907 3.683716 4.421855 12 H 2.367198 2.301968 3.022271 2.948055 3.325637 13 C 2.722265 3.413921 2.789484 3.034693 3.883444 14 H 3.451810 4.187450 3.176983 3.875691 4.827908 15 C 3.056620 3.870358 3.375632 2.698770 3.387109 16 H 3.919111 4.838681 4.061601 3.422300 4.129411 6 7 8 9 10 6 H 0.000000 7 C 2.413347 0.000000 8 H 2.587675 1.098769 0.000000 9 H 3.060060 1.101006 1.852233 0.000000 10 C 3.550122 2.827176 3.916728 2.659630 0.000000 11 H 4.307918 3.914159 4.995605 3.715692 1.098849 12 H 3.811180 2.676044 3.731499 2.088991 1.100685 13 C 3.283507 2.419333 3.408698 2.754994 1.382720 14 H 3.923623 3.395753 4.284179 3.842254 2.152109 15 C 2.734928 1.381976 2.155024 2.166289 2.422569 16 H 3.113355 2.152588 2.480805 3.111880 3.400558 11 12 13 14 15 11 H 0.000000 12 H 1.852205 0.000000 13 C 2.153551 2.168845 0.000000 14 H 2.476233 3.112059 1.101881 0.000000 15 C 3.409194 2.764665 1.397223 2.151640 0.000000 16 H 4.286031 3.849993 2.152554 2.446044 1.101677 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 1.465315 -0.689523 -0.225877 2 1 0 2.001853 -1.200284 0.587302 3 1 0 1.335402 -1.278195 -1.145531 4 6 0 1.445264 0.692063 -0.278948 5 1 0 2.000789 1.282835 0.464505 6 1 0 1.259582 1.198122 -1.237634 7 6 0 -0.373731 1.406095 0.526815 8 1 0 -0.261275 2.492594 0.407784 9 1 0 -0.071810 1.017365 1.511673 10 6 0 -0.392346 -1.420881 0.498834 11 1 0 -0.281413 -2.502511 0.339961 12 1 0 -0.106384 -1.071320 1.502597 13 6 0 -1.256029 -0.690713 -0.296665 14 1 0 -1.839970 -1.202357 -1.078570 15 6 0 -1.253468 0.706372 -0.277118 16 1 0 -1.846800 1.243278 -1.034337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783464 3.8593293 2.4563851 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 142.2160874449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 -0.000432 0.000452 -0.027223 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111747176817 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 -0.000167277 -0.000693672 0.000065293 2 1 0.000058030 -0.000049473 -0.000133813 3 1 -0.000113520 0.000012572 0.000003746 4 6 -0.000204316 0.000357739 0.000092710 5 1 0.000112205 -0.000109425 0.000239836 6 1 0.000144875 0.000375917 -0.000092342 7 6 0.000340619 0.000199684 0.000011160 8 1 -0.000203977 -0.000085415 -0.000139357 9 1 0.000029078 0.000258950 0.000006992 10 6 -0.000679608 0.000506905 -0.000265269 11 1 -0.000008936 0.000025663 0.000000076 12 1 -0.000110105 0.000017305 0.000054062 13 6 0.000941895 -0.000535776 0.000076148 14 1 0.000012270 -0.000025959 0.000115014 15 6 -0.000172762 -0.000287026 0.000124736 16 1 0.000021531 0.000032010 -0.000158992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941895 RMS 0.000267224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930014 RMS 0.000145596 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 17 18 20 21 22 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08594 0.00118 0.01146 0.01244 0.01592 Eigenvalues --- 0.01762 0.01964 0.02458 0.02941 0.03356 Eigenvalues --- 0.03415 0.03557 0.03861 0.04621 0.04831 Eigenvalues --- 0.05002 0.05399 0.06215 0.06312 0.07010 Eigenvalues --- 0.08400 0.09313 0.09513 0.09899 0.10648 Eigenvalues --- 0.11283 0.17350 0.18988 0.31668 0.32272 Eigenvalues --- 0.34395 0.34709 0.38740 0.38939 0.39133 Eigenvalues --- 0.39958 0.40191 0.42021 0.44021 0.52007 Eigenvalues --- 0.58545 1.15627 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D39 1 -0.58579 -0.54661 0.19476 -0.18503 0.17867 D32 D38 D33 R10 D6 1 -0.16126 0.14333 -0.13947 0.13886 0.11924 RFO step: Lambda0=3.071969090D-07 Lambda=-2.44883879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04491781 RMS(Int)= 0.00106915 Iteration 2 RMS(Cart)= 0.00133412 RMS(Int)= 0.00034186 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00034186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07871 0.00002 0.00000 0.00048 0.00048 2.07919 R2 2.07799 0.00003 0.00000 0.00010 0.00010 2.07809 R3 2.61302 0.00047 0.00000 0.00001 -0.00022 2.61280 R4 4.01361 -0.00016 0.00000 -0.00826 -0.00832 4.00529 R5 2.07899 0.00004 0.00000 0.00017 0.00017 2.07916 R6 2.07840 0.00002 0.00000 -0.00043 -0.00043 2.07796 R7 3.99436 -0.00014 0.00000 0.01184 0.01175 4.00611 R8 2.07637 0.00001 0.00000 0.00031 0.00031 2.07669 R9 2.08060 0.00001 0.00000 -0.00063 -0.00063 2.07997 R10 2.61156 0.00036 0.00000 0.00070 0.00082 2.61238 R11 2.07652 -0.00003 0.00000 0.00035 0.00035 2.07688 R12 2.07999 -0.00003 0.00000 0.00029 0.00029 2.08028 R13 2.61296 -0.00093 0.00000 -0.00879 -0.00867 2.60429 R14 2.08225 -0.00002 0.00000 0.00006 0.00006 2.08231 R15 2.64037 0.00019 0.00000 0.00200 0.00223 2.64260 R16 2.08187 0.00002 0.00000 0.00029 0.00029 2.08216 A1 2.01232 0.00000 0.00000 0.00013 0.00016 2.01247 A2 2.09368 -0.00005 0.00000 0.00113 0.00118 2.09486 A3 1.58528 0.00003 0.00000 -0.01562 -0.01498 1.57030 A4 2.09564 0.00004 0.00000 -0.00234 -0.00228 2.09336 A5 1.56849 0.00002 0.00000 0.02309 0.02376 1.59225 A6 1.92247 -0.00003 0.00000 -0.00443 -0.00605 1.91642 A7 2.09818 0.00003 0.00000 -0.00498 -0.00491 2.09328 A8 2.08936 0.00004 0.00000 0.00663 0.00675 2.09612 A9 1.91280 -0.00008 0.00000 0.00916 0.00752 1.92032 A10 2.01220 -0.00005 0.00000 -0.00079 -0.00082 2.01138 A11 1.56633 -0.00001 0.00000 0.00995 0.01063 1.57697 A12 1.60236 0.00006 0.00000 -0.02206 -0.02136 1.58100 A13 1.77691 -0.00003 0.00000 -0.00531 -0.00482 1.77210 A14 1.55653 0.00008 0.00000 -0.00750 -0.00747 1.54906 A15 1.72644 -0.00006 0.00000 0.00974 0.00903 1.73547 A16 2.00200 -0.00001 0.00000 -0.00034 -0.00041 2.00159 A17 2.09763 0.00004 0.00000 -0.00367 -0.00352 2.09411 A18 2.11316 -0.00003 0.00000 0.00515 0.00515 2.11831 A19 1.77350 -0.00005 0.00000 0.00015 0.00060 1.77410 A20 1.54537 -0.00001 0.00000 0.00535 0.00539 1.55076 A21 1.73978 0.00015 0.00000 -0.00616 -0.00683 1.73295 A22 2.00229 0.00004 0.00000 0.00025 0.00021 2.00251 A23 2.09401 -0.00012 0.00000 -0.00016 -0.00003 2.09399 A24 2.11674 0.00004 0.00000 0.00039 0.00037 2.11712 A25 2.08756 -0.00006 0.00000 0.00295 0.00306 2.09062 A26 2.11627 0.00004 0.00000 -0.00179 -0.00203 2.11424 A27 2.06598 0.00002 0.00000 -0.00070 -0.00062 2.06535 A28 2.11248 -0.00002 0.00000 0.00292 0.00269 2.11517 A29 2.08970 -0.00002 0.00000 -0.00200 -0.00188 2.08781 A30 2.06770 0.00003 0.00000 -0.00110 -0.00102 2.06667 D1 0.04662 -0.00008 0.00000 -0.05667 -0.05668 -0.01006 D2 2.74083 -0.00006 0.00000 -0.05466 -0.05426 2.68656 D3 -1.72742 -0.00002 0.00000 -0.07286 -0.07266 -1.80009 D4 -2.65243 -0.00005 0.00000 -0.05390 -0.05431 -2.70674 D5 0.04178 -0.00003 0.00000 -0.05189 -0.05189 -0.01011 D6 1.85671 0.00001 0.00000 -0.07009 -0.07029 1.78642 D7 1.84878 -0.00008 0.00000 -0.07882 -0.07902 1.76976 D8 -1.74020 -0.00006 0.00000 -0.07681 -0.07660 -1.81680 D9 0.07473 -0.00002 0.00000 -0.09501 -0.09500 -0.02026 D10 -1.14749 0.00003 0.00000 0.07288 0.07298 -1.07451 D11 0.85883 0.00006 0.00000 0.07430 0.07441 0.93324 D12 2.97948 0.00012 0.00000 0.07522 0.07525 3.05473 D13 0.86484 0.00003 0.00000 0.07328 0.07322 0.93806 D14 2.87116 0.00007 0.00000 0.07470 0.07465 2.94580 D15 -1.29138 0.00012 0.00000 0.07562 0.07549 -1.21589 D16 2.99766 0.00008 0.00000 0.07970 0.07964 3.07730 D17 -1.27921 0.00011 0.00000 0.08112 0.08107 -1.19814 D18 0.84144 0.00017 0.00000 0.08204 0.08191 0.92335 D19 -3.12621 0.00018 0.00000 0.08502 0.08510 -3.04111 D20 1.14825 0.00017 0.00000 0.08749 0.08753 1.23578 D21 -0.96974 0.00019 0.00000 0.08280 0.08293 -0.88681 D22 1.02447 0.00017 0.00000 0.08425 0.08419 1.10865 D23 -0.98426 0.00017 0.00000 0.08672 0.08661 -0.89764 D24 -3.10224 0.00018 0.00000 0.08203 0.08201 -3.02023 D25 -0.98782 0.00022 0.00000 0.08494 0.08498 -0.90284 D26 -2.99654 0.00022 0.00000 0.08741 0.08741 -2.90913 D27 1.16866 0.00023 0.00000 0.08272 0.08281 1.25147 D28 1.04964 0.00006 0.00000 -0.00646 -0.00693 1.04271 D29 -1.91466 0.00008 0.00000 -0.00515 -0.00540 -1.92007 D30 2.95773 0.00000 0.00000 -0.00773 -0.00804 2.94969 D31 -0.00657 0.00001 0.00000 -0.00642 -0.00652 -0.01309 D32 -0.59894 0.00000 0.00000 -0.00463 -0.00473 -0.60367 D33 2.71994 0.00002 0.00000 -0.00333 -0.00320 2.71674 D34 1.92615 -0.00001 0.00000 -0.00416 -0.00392 1.92223 D35 -1.03752 -0.00001 0.00000 -0.00704 -0.00659 -1.04411 D36 0.01462 0.00000 0.00000 -0.00014 -0.00006 0.01456 D37 -2.94906 0.00000 0.00000 -0.00302 -0.00273 -2.95178 D38 -2.71270 0.00008 0.00000 -0.00154 -0.00168 -2.71437 D39 0.60682 0.00008 0.00000 -0.00443 -0.00435 0.60247 D40 0.01488 -0.00007 0.00000 -0.02009 -0.02010 -0.00522 D41 2.98136 -0.00010 0.00000 -0.02148 -0.02170 2.95966 D42 -2.95093 -0.00006 0.00000 -0.02331 -0.02310 -2.97403 D43 0.01555 -0.00009 0.00000 -0.02470 -0.02470 -0.00915 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.157212 0.001800 NO RMS Displacement 0.044884 0.001200 NO Predicted change in Energy=-1.432961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864328 1.424802 -1.317881 2 1 0 2.902135 1.204470 -1.026360 3 1 0 1.395344 0.684371 -1.982043 4 6 0 1.403324 2.728229 -1.302879 5 1 0 2.072420 3.543700 -0.990061 6 1 0 0.574829 3.027729 -1.960938 7 6 0 0.190866 3.049820 0.406122 8 1 0 -0.178841 4.068668 0.224674 9 1 0 1.096324 2.993622 1.029399 10 6 0 1.164983 0.396018 0.398168 11 1 0 1.543561 -0.619821 0.217523 12 1 0 1.819959 1.028411 1.016979 13 6 0 -0.182710 0.659455 0.281666 14 1 0 -0.878858 -0.153888 0.020788 15 6 0 -0.665671 1.971813 0.282416 16 1 0 -1.720549 2.142389 0.013772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100261 0.000000 3 H 1.099679 1.858562 0.000000 4 C 1.382632 2.155165 2.153760 0.000000 5 H 2.154181 2.482285 3.101326 1.100244 0.000000 6 H 2.155390 3.100655 2.482945 1.099612 1.857850 7 C 2.900577 3.578869 3.570637 2.119944 2.394470 8 H 3.680223 4.388750 4.336027 2.575547 2.611388 9 H 2.925876 3.269275 3.806683 2.367320 2.309451 10 C 2.119506 2.387587 2.408655 2.896477 3.557882 11 H 2.576982 2.592490 2.561440 3.679773 4.367248 12 H 2.368684 2.318908 3.048408 2.905978 3.227789 13 C 2.708260 3.394737 2.759576 3.050593 3.875792 14 H 3.436476 4.151814 3.144202 3.907308 4.837769 15 C 3.043200 3.876977 3.321606 2.714050 3.403993 16 H 3.890960 4.830194 3.977170 3.440256 4.166288 6 7 8 9 10 6 H 0.000000 7 C 2.398101 0.000000 8 H 2.535443 1.098935 0.000000 9 H 3.035660 1.100675 1.851851 0.000000 10 C 3.583235 2.826948 3.914629 2.674082 0.000000 11 H 4.357609 3.915561 4.994862 3.730433 1.099037 12 H 3.796789 2.667055 3.723723 2.094243 1.100836 13 C 3.348412 2.422580 3.409691 2.764663 1.378132 14 H 4.020340 3.399491 4.285041 3.850384 2.149906 15 C 2.772442 1.382411 2.153402 2.169494 2.418227 16 H 3.154690 2.151947 2.476266 3.113015 3.394682 11 12 13 14 15 11 H 0.000000 12 H 1.852618 0.000000 13 C 2.149575 2.165062 0.000000 14 H 2.474654 3.110279 1.101910 0.000000 15 C 3.406095 2.758251 1.398404 2.152324 0.000000 16 H 4.280856 3.844810 2.153092 2.445686 1.101831 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 1.444575 -0.710086 -0.259344 2 1 0 1.982786 -1.278163 0.514084 3 1 0 1.276679 -1.245981 -1.204819 4 6 0 1.467690 0.672272 -0.244348 5 1 0 2.016899 1.203667 0.547185 6 1 0 1.327946 1.236289 -1.177891 7 6 0 -0.367376 1.420912 0.508136 8 1 0 -0.240862 2.502404 0.359725 9 1 0 -0.078947 1.057075 1.506093 10 6 0 -0.401385 -1.405821 0.515695 11 1 0 -0.304006 -2.492020 0.379415 12 1 0 -0.098528 -1.037076 1.507736 13 6 0 -1.263474 -0.686165 -0.283145 14 1 0 -1.863339 -1.205414 -1.047834 15 6 0 -1.245682 0.712108 -0.290135 16 1 0 -1.824715 1.239908 -1.064847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3790799 3.8583334 2.4545894 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 142.2117840910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001259 0.000333 0.005828 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111679296153 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.000191114 0.000529743 -0.000518786 2 1 -0.000058894 -0.000020415 0.000058291 3 1 0.000030647 -0.000118805 0.000193482 4 6 0.000378360 -0.000145313 -0.000475021 5 1 -0.000058305 0.000039743 0.000042604 6 1 -0.000062748 -0.000116992 0.000015439 7 6 -0.000947808 -0.000701917 0.000057527 8 1 -0.000067359 -0.000025846 0.000054579 9 1 -0.000053578 -0.000201671 0.000036110 10 6 0.003513897 -0.001488915 0.000698888 11 1 0.000187734 -0.000018564 0.000024701 12 1 0.000173394 0.000030866 -0.000086328 13 6 -0.003945983 0.001423866 -0.000097036 14 1 0.000023297 0.000008398 -0.000252764 15 6 0.000647638 0.000852667 0.000206822 16 1 0.000048593 -0.000046844 0.000041492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945983 RMS 0.000872056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003820439 RMS 0.000452617 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 16 17 18 19 20 21 22 24 25 26 27 29 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08762 0.00171 0.00985 0.01223 0.01401 Eigenvalues --- 0.01708 0.01898 0.02434 0.02897 0.03319 Eigenvalues --- 0.03408 0.03562 0.03848 0.04652 0.04851 Eigenvalues --- 0.04993 0.05375 0.06218 0.06330 0.07017 Eigenvalues --- 0.08403 0.09315 0.09515 0.10009 0.10654 Eigenvalues --- 0.11297 0.17351 0.18942 0.31668 0.32271 Eigenvalues --- 0.34394 0.34713 0.38902 0.39029 0.39185 Eigenvalues --- 0.39996 0.40267 0.42073 0.44189 0.52880 Eigenvalues --- 0.59126 1.16013 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D32 1 -0.57860 -0.55835 -0.19280 0.18008 -0.17636 D39 D33 R10 D38 R15 1 0.17527 -0.15592 0.13758 0.13737 -0.10920 RFO step: Lambda0=1.464348598D-06 Lambda=-5.28281503D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00906531 RMS(Int)= 0.00004286 Iteration 2 RMS(Cart)= 0.00005344 RMS(Int)= 0.00001272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07919 -0.00004 0.00000 -0.00001 -0.00001 2.07919 R2 2.07809 -0.00005 0.00000 -0.00007 -0.00007 2.07802 R3 2.61280 -0.00003 0.00000 0.00079 0.00078 2.61358 R4 4.00529 0.00034 0.00000 -0.00212 -0.00213 4.00316 R5 2.07916 0.00001 0.00000 -0.00014 -0.00014 2.07902 R6 2.07796 0.00001 0.00000 0.00001 0.00001 2.07798 R7 4.00611 0.00063 0.00000 -0.00021 -0.00022 4.00590 R8 2.07669 -0.00001 0.00000 -0.00013 -0.00013 2.07656 R9 2.07997 -0.00001 0.00000 0.00014 0.00014 2.08011 R10 2.61238 -0.00104 0.00000 -0.00086 -0.00086 2.61152 R11 2.07688 0.00008 0.00000 -0.00030 -0.00030 2.07657 R12 2.08028 0.00007 0.00000 -0.00010 -0.00010 2.08018 R13 2.60429 0.00382 0.00000 0.00826 0.00827 2.61256 R14 2.08231 0.00004 0.00000 -0.00020 -0.00020 2.08211 R15 2.64260 -0.00027 0.00000 -0.00200 -0.00199 2.64061 R16 2.08216 -0.00006 0.00000 0.00001 0.00001 2.08217 A1 2.01247 -0.00004 0.00000 -0.00096 -0.00096 2.01151 A2 2.09486 0.00016 0.00000 -0.00055 -0.00056 2.09431 A3 1.57030 -0.00026 0.00000 0.00298 0.00300 1.57330 A4 2.09336 -0.00007 0.00000 0.00115 0.00116 2.09452 A5 1.59225 0.00006 0.00000 -0.00496 -0.00494 1.58732 A6 1.91642 0.00007 0.00000 0.00250 0.00244 1.91886 A7 2.09328 -0.00013 0.00000 0.00087 0.00087 2.09415 A8 2.09612 0.00010 0.00000 -0.00151 -0.00150 2.09461 A9 1.92032 0.00019 0.00000 -0.00158 -0.00164 1.91868 A10 2.01138 0.00003 0.00000 0.00093 0.00093 2.01231 A11 1.57697 0.00010 0.00000 -0.00245 -0.00243 1.57454 A12 1.58100 -0.00030 0.00000 0.00364 0.00367 1.58467 A13 1.77210 0.00003 0.00000 0.00196 0.00198 1.77408 A14 1.54906 -0.00012 0.00000 0.00150 0.00150 1.55056 A15 1.73547 0.00024 0.00000 -0.00197 -0.00199 1.73348 A16 2.00159 0.00010 0.00000 0.00125 0.00125 2.00283 A17 2.09411 -0.00023 0.00000 0.00027 0.00028 2.09438 A18 2.11831 0.00007 0.00000 -0.00207 -0.00208 2.11623 A19 1.77410 0.00013 0.00000 -0.00012 -0.00010 1.77400 A20 1.55076 0.00011 0.00000 0.00129 0.00129 1.55206 A21 1.73295 -0.00050 0.00000 0.00061 0.00058 1.73353 A22 2.00251 -0.00012 0.00000 0.00012 0.00012 2.00263 A23 2.09399 0.00036 0.00000 0.00062 0.00062 2.09461 A24 2.11712 -0.00014 0.00000 -0.00149 -0.00149 2.11562 A25 2.09062 0.00005 0.00000 -0.00232 -0.00232 2.08830 A26 2.11424 -0.00013 0.00000 0.00042 0.00041 2.11465 A27 2.06535 0.00006 0.00000 0.00143 0.00143 2.06678 A28 2.11517 0.00021 0.00000 -0.00011 -0.00012 2.11504 A29 2.08781 -0.00007 0.00000 0.00044 0.00045 2.08826 A30 2.06667 -0.00015 0.00000 -0.00040 -0.00039 2.06628 D1 -0.01006 0.00001 0.00000 0.00904 0.00904 -0.00102 D2 2.68656 0.00002 0.00000 0.01001 0.01002 2.69658 D3 -1.80009 -0.00018 0.00000 0.01276 0.01277 -1.78732 D4 -2.70674 -0.00010 0.00000 0.01020 0.01019 -2.69655 D5 -0.01011 -0.00009 0.00000 0.01117 0.01117 0.00105 D6 1.78642 -0.00029 0.00000 0.01392 0.01392 1.80034 D7 1.76976 -0.00019 0.00000 0.01418 0.01417 1.78393 D8 -1.81680 -0.00018 0.00000 0.01514 0.01515 -1.80165 D9 -0.02026 -0.00038 0.00000 0.01789 0.01790 -0.00236 D10 -1.07451 0.00002 0.00000 -0.01418 -0.01417 -1.08868 D11 0.93324 -0.00007 0.00000 -0.01378 -0.01377 0.91946 D12 3.05473 -0.00023 0.00000 -0.01502 -0.01501 3.03971 D13 0.93806 -0.00003 0.00000 -0.01511 -0.01512 0.92294 D14 2.94580 -0.00012 0.00000 -0.01472 -0.01472 2.93109 D15 -1.21589 -0.00028 0.00000 -0.01596 -0.01596 -1.23185 D16 3.07730 -0.00006 0.00000 -0.01540 -0.01541 3.06189 D17 -1.19814 -0.00015 0.00000 -0.01501 -0.01501 -1.21315 D18 0.92335 -0.00031 0.00000 -0.01625 -0.01625 0.90710 D19 -3.04111 -0.00010 0.00000 -0.01677 -0.01676 -3.05788 D20 1.23578 -0.00017 0.00000 -0.01851 -0.01851 1.21727 D21 -0.88681 -0.00024 0.00000 -0.01652 -0.01651 -0.90332 D22 1.10865 -0.00004 0.00000 -0.01627 -0.01627 1.09238 D23 -0.89764 -0.00012 0.00000 -0.01801 -0.01802 -0.91566 D24 -3.02023 -0.00019 0.00000 -0.01603 -0.01602 -3.03625 D25 -0.90284 -0.00007 0.00000 -0.01720 -0.01720 -0.92004 D26 -2.90913 -0.00015 0.00000 -0.01895 -0.01894 -2.92807 D27 1.25147 -0.00022 0.00000 -0.01696 -0.01695 1.23452 D28 1.04271 -0.00011 0.00000 0.00092 0.00090 1.04361 D29 -1.92007 -0.00005 0.00000 0.00141 0.00140 -1.91867 D30 2.94969 0.00000 0.00000 0.00209 0.00208 2.95176 D31 -0.01309 0.00006 0.00000 0.00257 0.00257 -0.01052 D32 -0.60367 -0.00012 0.00000 0.00080 0.00080 -0.60287 D33 2.71674 -0.00007 0.00000 0.00129 0.00129 2.71803 D34 1.92223 -0.00004 0.00000 -0.00240 -0.00239 1.91984 D35 -1.04411 0.00007 0.00000 0.00065 0.00067 -1.04344 D36 0.01456 0.00000 0.00000 -0.00290 -0.00290 0.01166 D37 -2.95178 0.00011 0.00000 0.00015 0.00016 -2.95162 D38 -2.71437 -0.00025 0.00000 -0.00080 -0.00081 -2.71518 D39 0.60247 -0.00014 0.00000 0.00225 0.00225 0.60472 D40 -0.00522 0.00000 0.00000 0.00402 0.00402 -0.00120 D41 2.95966 -0.00005 0.00000 0.00362 0.00361 2.96327 D42 -2.97403 0.00011 0.00000 0.00740 0.00741 -2.96662 D43 -0.00915 0.00006 0.00000 0.00700 0.00700 -0.00215 Item Value Threshold Converged? Maximum Force 0.003820 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.030626 0.001800 NO RMS Displacement 0.009065 0.001200 NO Predicted change in Energy=-2.585456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869423 1.426456 -1.313478 2 1 0 2.907572 1.216692 -1.015464 3 1 0 1.411551 0.678447 -1.976839 4 6 0 1.397477 2.726472 -1.307069 5 1 0 2.060025 3.550467 -1.003032 6 1 0 0.563659 3.012156 -1.964560 7 6 0 0.194636 3.050164 0.408177 8 1 0 -0.172594 4.070795 0.232215 9 1 0 1.101692 2.987256 1.028608 10 6 0 1.164263 0.393347 0.396191 11 1 0 1.540110 -0.622698 0.212019 12 1 0 1.819195 1.020827 1.019932 13 6 0 -0.186706 0.662683 0.279265 14 1 0 -0.883035 -0.148238 0.011862 15 6 0 -0.665354 1.975487 0.284527 16 1 0 -1.720467 2.149475 0.018990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100258 0.000000 3 H 1.099641 1.857963 0.000000 4 C 1.383046 2.155193 2.154808 0.000000 5 H 2.155024 2.482941 3.101180 1.100171 0.000000 6 H 2.154848 3.101355 2.482996 1.099619 1.858339 7 C 2.899213 3.570489 3.576901 2.119829 2.391964 8 H 3.681240 4.380642 4.347121 2.577154 2.604067 9 H 2.917341 3.251820 3.802542 2.368731 2.315852 10 C 2.118381 2.389518 2.402854 2.898096 3.567580 11 H 2.575776 2.600004 2.549629 3.680342 4.377439 12 H 2.368937 2.316412 3.043688 2.915820 3.247994 13 C 2.710691 3.399677 2.764901 3.047182 3.877033 14 H 3.436890 4.157780 3.146978 3.899266 4.834463 15 C 3.046333 3.877053 3.333109 2.711536 3.400891 16 H 3.896862 4.833107 3.994595 3.436995 4.159258 6 7 8 9 10 6 H 0.000000 7 C 2.401563 0.000000 8 H 2.547275 1.098867 0.000000 9 H 3.041243 1.100747 1.852593 0.000000 10 C 3.576595 2.828249 3.916337 2.670624 0.000000 11 H 4.347772 3.916464 4.996262 3.727036 1.098876 12 H 3.801179 2.670514 3.726933 2.093258 1.100782 13 C 3.334340 2.421178 3.408466 2.761363 1.382509 14 H 3.998408 3.398266 4.284101 3.847627 2.152313 15 C 2.764697 1.381956 2.153106 2.167899 2.421390 16 H 3.145779 2.151819 2.476459 3.112199 3.398224 11 12 13 14 15 11 H 0.000000 12 H 1.852508 0.000000 13 C 2.153746 2.168062 0.000000 14 H 2.477258 3.112068 1.101804 0.000000 15 C 3.408796 2.761373 1.397349 2.152194 0.000000 16 H 4.284106 3.847719 2.151909 2.445573 1.101837 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 1.456989 -0.688279 -0.252986 2 1 0 2.003323 -1.238272 0.527779 3 1 0 1.303067 -1.237434 -1.193171 4 6 0 1.454672 0.694764 -0.251458 5 1 0 1.998374 1.244662 0.531087 6 1 0 1.297931 1.245555 -1.190193 7 6 0 -0.387550 1.413497 0.512291 8 1 0 -0.278729 2.497694 0.370223 9 1 0 -0.092310 1.047116 1.507400 10 6 0 -0.379623 -1.414741 0.512943 11 1 0 -0.265479 -2.498550 0.372031 12 1 0 -0.086681 -1.046135 1.507948 13 6 0 -1.253461 -0.701695 -0.286622 14 1 0 -1.840912 -1.227695 -1.056166 15 6 0 -1.256628 0.695650 -0.287209 16 1 0 -1.844976 1.217873 -1.058685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762047 3.8583690 2.4544864 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 142.1990843767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000354 -0.000106 -0.007565 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655335816 A.U. after 13 cycles NFock= 12 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 0.000028909 -0.000064201 0.000106325 2 1 0.000015254 0.000045866 -0.000026411 3 1 -0.000036413 0.000001420 0.000017295 4 6 -0.000119570 -0.000047536 0.000133233 5 1 -0.000009083 0.000016589 0.000004889 6 1 0.000036230 0.000007299 -0.000044798 7 6 0.000078699 -0.000043143 -0.000167933 8 1 0.000007567 0.000000378 -0.000002042 9 1 -0.000030801 0.000019185 0.000044029 10 6 -0.000527643 0.000189623 -0.000161373 11 1 -0.000048277 0.000005320 -0.000004476 12 1 0.000000322 -0.000017379 -0.000007550 13 6 0.000551216 -0.000124258 0.000098480 14 1 0.000029428 0.000008171 -0.000035627 15 6 0.000036886 -0.000013773 0.000001381 16 1 -0.000012724 0.000016440 0.000044577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551216 RMS 0.000127218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570477 RMS 0.000066656 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 16 17 18 20 21 22 24 25 26 27 29 30 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08620 0.00075 0.00998 0.01205 0.01343 Eigenvalues --- 0.01731 0.01974 0.02454 0.02908 0.03353 Eigenvalues --- 0.03402 0.03564 0.03859 0.04661 0.04860 Eigenvalues --- 0.04986 0.05416 0.06215 0.06339 0.07019 Eigenvalues --- 0.08344 0.09302 0.09526 0.09982 0.10680 Eigenvalues --- 0.11284 0.17340 0.18958 0.31668 0.32272 Eigenvalues --- 0.34402 0.34712 0.38926 0.39092 0.39475 Eigenvalues --- 0.40062 0.40302 0.42088 0.44427 0.53215 Eigenvalues --- 0.59846 1.15882 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D39 1 -0.58832 -0.54561 0.19246 -0.18430 0.17529 D32 D33 D38 R10 D6 1 -0.16428 -0.14793 0.14172 0.13669 0.11729 RFO step: Lambda0=8.447286508D-08 Lambda=-1.72188770D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249707 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07919 0.00000 0.00000 -0.00008 -0.00008 2.07910 R2 2.07802 0.00000 0.00000 0.00003 0.00003 2.07805 R3 2.61358 -0.00004 0.00000 -0.00022 -0.00022 2.61336 R4 4.00316 -0.00010 0.00000 0.00119 0.00118 4.00434 R5 2.07902 0.00001 0.00000 0.00004 0.00004 2.07906 R6 2.07798 0.00000 0.00000 0.00005 0.00005 2.07803 R7 4.00590 -0.00013 0.00000 -0.00035 -0.00035 4.00555 R8 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 R9 2.08011 0.00000 0.00000 0.00004 0.00004 2.08015 R10 2.61152 -0.00004 0.00000 -0.00033 -0.00033 2.61119 R11 2.07657 -0.00002 0.00000 0.00004 0.00004 2.07661 R12 2.08018 -0.00001 0.00000 0.00000 0.00000 2.08017 R13 2.61256 -0.00057 0.00000 -0.00166 -0.00166 2.61090 R14 2.08211 -0.00002 0.00000 0.00006 0.00006 2.08217 R15 2.64061 0.00000 0.00000 0.00038 0.00038 2.64099 R16 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 A1 2.01151 0.00002 0.00000 0.00040 0.00040 2.01192 A2 2.09431 -0.00002 0.00000 -0.00003 -0.00003 2.09427 A3 1.57330 0.00005 0.00000 0.00141 0.00141 1.57472 A4 2.09452 -0.00001 0.00000 -0.00014 -0.00014 2.09438 A5 1.58732 -0.00002 0.00000 -0.00203 -0.00202 1.58529 A6 1.91886 -0.00002 0.00000 0.00013 0.00013 1.91899 A7 2.09415 0.00003 0.00000 0.00060 0.00060 2.09474 A8 2.09461 -0.00003 0.00000 -0.00030 -0.00030 2.09431 A9 1.91868 -0.00002 0.00000 -0.00017 -0.00018 1.91850 A10 2.01231 -0.00001 0.00000 -0.00029 -0.00029 2.01201 A11 1.57454 -0.00002 0.00000 -0.00126 -0.00125 1.57328 A12 1.58467 0.00005 0.00000 0.00138 0.00138 1.58605 A13 1.77408 0.00000 0.00000 0.00010 0.00010 1.77418 A14 1.55056 0.00004 0.00000 0.00041 0.00041 1.55097 A15 1.73348 -0.00002 0.00000 -0.00044 -0.00044 1.73304 A16 2.00283 -0.00001 0.00000 -0.00020 -0.00020 2.00263 A17 2.09438 0.00002 0.00000 0.00035 0.00035 2.09473 A18 2.11623 -0.00002 0.00000 -0.00018 -0.00017 2.11605 A19 1.77400 -0.00002 0.00000 -0.00010 -0.00010 1.77390 A20 1.55206 -0.00002 0.00000 -0.00112 -0.00112 1.55094 A21 1.73353 0.00006 0.00000 0.00078 0.00078 1.73431 A22 2.00263 0.00001 0.00000 -0.00011 -0.00011 2.00252 A23 2.09461 -0.00004 0.00000 -0.00025 -0.00025 2.09436 A24 2.11562 0.00001 0.00000 0.00052 0.00052 2.11614 A25 2.08830 -0.00004 0.00000 -0.00003 -0.00002 2.08828 A26 2.11465 0.00004 0.00000 0.00037 0.00037 2.11502 A27 2.06678 -0.00001 0.00000 -0.00041 -0.00041 2.06637 A28 2.11504 -0.00001 0.00000 -0.00014 -0.00014 2.11491 A29 2.08826 -0.00001 0.00000 0.00008 0.00008 2.08834 A30 2.06628 0.00002 0.00000 0.00015 0.00015 2.06644 D1 -0.00102 -0.00002 0.00000 0.00234 0.00234 0.00132 D2 2.69658 -0.00003 0.00000 0.00227 0.00227 2.69885 D3 -1.78732 0.00001 0.00000 0.00374 0.00374 -1.78358 D4 -2.69655 -0.00001 0.00000 0.00165 0.00165 -2.69490 D5 0.00105 -0.00003 0.00000 0.00158 0.00158 0.00263 D6 1.80034 0.00001 0.00000 0.00305 0.00305 1.80339 D7 1.78393 0.00003 0.00000 0.00419 0.00419 1.78812 D8 -1.80165 0.00001 0.00000 0.00412 0.00412 -1.79754 D9 -0.00236 0.00005 0.00000 0.00559 0.00559 0.00322 D10 -1.08868 -0.00002 0.00000 -0.00426 -0.00426 -1.09295 D11 0.91946 -0.00001 0.00000 -0.00462 -0.00462 0.91484 D12 3.03971 0.00000 0.00000 -0.00424 -0.00424 3.03547 D13 0.92294 0.00000 0.00000 -0.00386 -0.00386 0.91909 D14 2.93109 0.00001 0.00000 -0.00422 -0.00422 2.92687 D15 -1.23185 0.00002 0.00000 -0.00383 -0.00383 -1.23568 D16 3.06189 -0.00002 0.00000 -0.00487 -0.00487 3.05702 D17 -1.21315 -0.00002 0.00000 -0.00523 -0.00523 -1.21838 D18 0.90710 0.00000 0.00000 -0.00484 -0.00484 0.90226 D19 -3.05788 0.00002 0.00000 -0.00464 -0.00464 -3.06251 D20 1.21727 0.00002 0.00000 -0.00452 -0.00452 1.21275 D21 -0.90332 0.00003 0.00000 -0.00438 -0.00438 -0.90770 D22 1.09238 0.00000 0.00000 -0.00470 -0.00470 1.08768 D23 -0.91566 0.00000 0.00000 -0.00459 -0.00459 -0.92025 D24 -3.03625 0.00001 0.00000 -0.00445 -0.00445 -3.04070 D25 -0.92004 0.00000 0.00000 -0.00440 -0.00440 -0.92444 D26 -2.92807 0.00001 0.00000 -0.00429 -0.00429 -2.93236 D27 1.23452 0.00002 0.00000 -0.00415 -0.00415 1.23037 D28 1.04361 0.00000 0.00000 0.00010 0.00009 1.04371 D29 -1.91867 -0.00001 0.00000 -0.00054 -0.00054 -1.91921 D30 2.95176 0.00000 0.00000 0.00006 0.00005 2.95182 D31 -0.01052 -0.00001 0.00000 -0.00058 -0.00058 -0.01110 D32 -0.60287 -0.00003 0.00000 -0.00008 -0.00008 -0.60295 D33 2.71803 -0.00003 0.00000 -0.00071 -0.00071 2.71732 D34 1.91984 -0.00001 0.00000 0.00002 0.00002 1.91986 D35 -1.04344 0.00000 0.00000 0.00043 0.00043 -1.04301 D36 0.01166 -0.00002 0.00000 -0.00029 -0.00029 0.01137 D37 -2.95162 -0.00001 0.00000 0.00012 0.00012 -2.95149 D38 -2.71518 0.00001 0.00000 -0.00072 -0.00072 -2.71590 D39 0.60472 0.00002 0.00000 -0.00030 -0.00030 0.60442 D40 -0.00120 0.00001 0.00000 0.00126 0.00126 0.00006 D41 2.96327 0.00001 0.00000 0.00188 0.00188 2.96516 D42 -2.96662 0.00002 0.00000 0.00164 0.00164 -2.96498 D43 -0.00215 0.00002 0.00000 0.00226 0.00226 0.00011 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008267 0.001800 NO RMS Displacement 0.002497 0.001200 NO Predicted change in Energy=-8.188985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871304 1.427240 -1.312389 2 1 0 2.909450 1.220491 -1.012429 3 1 0 1.415926 0.677302 -1.975313 4 6 0 1.396063 2.725940 -1.308135 5 1 0 2.056177 3.552636 -1.006071 6 1 0 0.561178 3.007978 -1.965888 7 6 0 0.195716 3.050151 0.408534 8 1 0 -0.170667 4.071252 0.233555 9 1 0 1.103228 2.986173 1.028226 10 6 0 1.162888 0.392511 0.395732 11 1 0 1.537643 -0.623768 0.210505 12 1 0 1.818708 1.018639 1.019896 13 6 0 -0.186947 0.662997 0.278773 14 1 0 -0.883877 -0.146997 0.009999 15 6 0 -0.664979 1.976235 0.285125 16 1 0 -1.720366 2.151008 0.021226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100213 0.000000 3 H 1.099656 1.858175 0.000000 4 C 1.382930 2.155031 2.154632 0.000000 5 H 2.155301 2.483348 3.101113 1.100190 0.000000 6 H 2.154582 3.101383 2.482486 1.099644 1.858204 7 C 2.898795 3.568073 3.577996 2.119646 2.390588 8 H 3.681085 4.377949 4.349169 2.577075 2.600859 9 H 2.915252 3.247206 3.801304 2.368979 2.316756 10 C 2.119008 2.391432 2.401455 2.898694 3.570632 11 H 2.576270 2.603597 2.546644 3.680605 4.380786 12 H 2.368391 2.315342 3.041385 2.917745 3.253011 13 C 2.711505 3.400835 2.765919 3.046298 3.877170 14 H 3.437725 4.159893 3.148019 3.897355 4.833591 15 C 3.047323 3.877027 3.335712 2.710799 3.399546 16 H 3.899034 4.834202 3.999289 3.436551 4.157184 6 7 8 9 10 6 H 0.000000 7 C 2.402752 0.000000 8 H 2.550235 1.098864 0.000000 9 H 3.042863 1.100768 1.852487 0.000000 10 C 3.574909 2.828187 3.916352 2.670336 0.000000 11 H 4.345083 3.916333 4.996205 3.726802 1.098895 12 H 3.801810 2.671125 3.727518 2.093602 1.100781 13 C 3.331236 2.421110 3.408594 2.761046 1.381628 14 H 3.993267 3.397957 4.283955 3.847353 2.151535 15 C 2.763153 1.381782 2.153160 2.167655 2.421057 16 H 3.144593 2.151706 2.476689 3.111950 3.397900 11 12 13 14 15 11 H 0.000000 12 H 1.852461 0.000000 13 C 2.152819 2.167578 0.000000 14 H 2.476140 3.111682 1.101836 0.000000 15 C 3.408390 2.761445 1.397551 2.152145 0.000000 16 H 4.283670 3.847681 2.152181 2.445541 1.101831 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 1.457854 -0.688429 -0.250801 2 1 0 2.003764 -1.235546 0.532215 3 1 0 1.304976 -1.240349 -1.189553 4 6 0 1.454153 0.694494 -0.253299 5 1 0 1.997990 1.247789 0.526781 6 1 0 1.295856 1.242117 -1.193654 7 6 0 -0.386829 1.413197 0.512958 8 1 0 -0.277690 2.497518 0.372111 9 1 0 -0.091170 1.045743 1.507570 10 6 0 -0.380839 -1.414983 0.511774 11 1 0 -0.267083 -2.498675 0.369498 12 1 0 -0.087833 -1.047856 1.507306 13 6 0 -1.253378 -0.701238 -0.287062 14 1 0 -1.840253 -1.226192 -1.057804 15 6 0 -1.256441 0.696310 -0.286522 16 1 0 -1.845674 1.219342 -1.056764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767064 3.8584848 2.4543893 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 142.2023053485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000031 0.000101 Ang= -0.01 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) = 0.111654953057 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 -0.000001425 0.000104880 -0.000098330 2 1 -0.000005549 0.000001042 0.000012680 3 1 -0.000006848 -0.000006982 0.000015495 4 6 0.000020825 -0.000066642 -0.000021300 5 1 0.000012995 -0.000018656 0.000017391 6 1 0.000014159 0.000018127 -0.000004485 7 6 -0.000000520 0.000014052 0.000015532 8 1 -0.000013305 -0.000004938 -0.000014538 9 1 0.000003871 0.000020839 -0.000000133 10 6 0.000225471 -0.000101438 0.000094144 11 1 0.000011724 -0.000004714 -0.000005793 12 1 0.000014580 0.000001803 -0.000006000 13 6 -0.000237609 0.000051445 -0.000011312 14 1 -0.000009366 0.000003184 -0.000019557 15 6 -0.000030599 -0.000009781 0.000035423 16 1 0.000001597 -0.000002221 -0.000009217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237609 RMS 0.000058045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253324 RMS 0.000030803 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 16 17 18 20 21 22 24 25 26 27 29 30 31 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08638 0.00129 0.01115 0.01196 0.01499 Eigenvalues --- 0.01754 0.01988 0.02481 0.02802 0.03333 Eigenvalues --- 0.03377 0.03580 0.03878 0.04636 0.04865 Eigenvalues --- 0.04975 0.05404 0.06216 0.06329 0.07017 Eigenvalues --- 0.08299 0.09184 0.09425 0.09999 0.10817 Eigenvalues --- 0.11251 0.17337 0.18930 0.31667 0.32266 Eigenvalues --- 0.34399 0.34709 0.38926 0.39093 0.39522 Eigenvalues --- 0.40077 0.40337 0.42100 0.44503 0.53495 Eigenvalues --- 0.60847 1.15363 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D39 1 -0.58656 -0.54611 0.19250 -0.18766 0.17756 D32 D33 D38 R10 D6 1 -0.16227 -0.15124 0.14719 0.13229 0.11603 RFO step: Lambda0=2.139603106D-08 Lambda=-6.56622569D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173573 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07910 0.00000 0.00000 0.00000 0.00000 2.07911 R2 2.07805 0.00000 0.00000 -0.00004 -0.00004 2.07801 R3 2.61336 -0.00006 0.00000 -0.00008 -0.00008 2.61328 R4 4.00434 0.00007 0.00000 0.00029 0.00029 4.00463 R5 2.07906 0.00000 0.00000 0.00004 0.00004 2.07910 R6 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R7 4.00555 0.00004 0.00000 -0.00066 -0.00066 4.00489 R8 2.07655 0.00000 0.00000 0.00004 0.00004 2.07659 R9 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.61119 0.00003 0.00000 0.00014 0.00014 2.61133 R11 2.07661 0.00001 0.00000 -0.00001 -0.00001 2.07660 R12 2.08017 0.00001 0.00000 -0.00002 -0.00002 2.08016 R13 2.61090 0.00025 0.00000 0.00038 0.00038 2.61127 R14 2.08217 0.00001 0.00000 0.00001 0.00001 2.08218 R15 2.64099 0.00001 0.00000 -0.00014 -0.00014 2.64085 R16 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 A1 2.01192 0.00000 0.00000 0.00012 0.00012 2.01203 A2 2.09427 0.00000 0.00000 -0.00003 -0.00003 2.09424 A3 1.57472 -0.00003 0.00000 -0.00085 -0.00085 1.57387 A4 2.09438 0.00000 0.00000 0.00012 0.00012 2.09450 A5 1.58529 0.00000 0.00000 0.00058 0.00058 1.58587 A6 1.91899 0.00002 0.00000 -0.00021 -0.00021 1.91878 A7 2.09474 -0.00002 0.00000 -0.00049 -0.00049 2.09426 A8 2.09431 0.00001 0.00000 0.00022 0.00022 2.09453 A9 1.91850 0.00003 0.00000 0.00039 0.00038 1.91888 A10 2.01201 0.00000 0.00000 0.00002 0.00002 2.01203 A11 1.57328 0.00000 0.00000 0.00063 0.00064 1.57392 A12 1.58605 -0.00002 0.00000 -0.00045 -0.00045 1.58560 A13 1.77418 0.00000 0.00000 -0.00026 -0.00025 1.77392 A14 1.55097 -0.00001 0.00000 0.00005 0.00005 1.55102 A15 1.73304 0.00001 0.00000 0.00078 0.00078 1.73381 A16 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A17 2.09473 -0.00001 0.00000 -0.00033 -0.00033 2.09440 A18 2.11605 0.00001 0.00000 0.00008 0.00008 2.11613 A19 1.77390 0.00001 0.00000 0.00004 0.00004 1.77395 A20 1.55094 0.00000 0.00000 0.00022 0.00022 1.55116 A21 1.73431 -0.00003 0.00000 -0.00056 -0.00056 1.73375 A22 2.00252 -0.00001 0.00000 0.00012 0.00012 2.00264 A23 2.09436 0.00001 0.00000 0.00005 0.00005 2.09440 A24 2.11614 0.00000 0.00000 -0.00004 -0.00004 2.11610 A25 2.08828 0.00002 0.00000 -0.00006 -0.00006 2.08822 A26 2.11502 -0.00001 0.00000 -0.00002 -0.00002 2.11501 A27 2.06637 -0.00001 0.00000 0.00000 0.00000 2.06637 A28 2.11491 0.00000 0.00000 0.00015 0.00015 2.11506 A29 2.08834 0.00000 0.00000 -0.00009 -0.00009 2.08824 A30 2.06644 -0.00001 0.00000 -0.00013 -0.00013 2.06631 D1 0.00132 0.00001 0.00000 -0.00172 -0.00172 -0.00040 D2 2.69885 0.00000 0.00000 -0.00234 -0.00234 2.69651 D3 -1.78358 0.00000 0.00000 -0.00253 -0.00253 -1.78611 D4 -2.69490 -0.00001 0.00000 -0.00229 -0.00229 -2.69719 D5 0.00263 -0.00001 0.00000 -0.00291 -0.00291 -0.00028 D6 1.80339 -0.00002 0.00000 -0.00310 -0.00310 1.80029 D7 1.78812 -0.00001 0.00000 -0.00294 -0.00294 1.78518 D8 -1.79754 -0.00002 0.00000 -0.00356 -0.00356 -1.80110 D9 0.00322 -0.00002 0.00000 -0.00375 -0.00375 -0.00053 D10 -1.09295 0.00000 0.00000 0.00243 0.00243 -1.09051 D11 0.91484 -0.00001 0.00000 0.00261 0.00261 0.91745 D12 3.03547 -0.00001 0.00000 0.00257 0.00257 3.03804 D13 0.91909 0.00000 0.00000 0.00254 0.00254 0.92163 D14 2.92687 -0.00001 0.00000 0.00272 0.00272 2.92959 D15 -1.23568 -0.00001 0.00000 0.00268 0.00268 -1.23300 D16 3.05702 0.00000 0.00000 0.00288 0.00288 3.05990 D17 -1.21838 0.00000 0.00000 0.00306 0.00306 -1.21532 D18 0.90226 -0.00001 0.00000 0.00301 0.00301 0.90527 D19 -3.06251 0.00000 0.00000 0.00355 0.00355 -3.05897 D20 1.21275 0.00000 0.00000 0.00353 0.00353 1.21628 D21 -0.90770 -0.00001 0.00000 0.00338 0.00338 -0.90432 D22 1.08768 0.00001 0.00000 0.00372 0.00371 1.09139 D23 -0.92025 0.00002 0.00000 0.00370 0.00370 -0.91655 D24 -3.04070 0.00000 0.00000 0.00355 0.00355 -3.03715 D25 -0.92444 0.00001 0.00000 0.00369 0.00369 -0.92075 D26 -2.93236 0.00001 0.00000 0.00367 0.00367 -2.92868 D27 1.23037 0.00000 0.00000 0.00352 0.00352 1.23390 D28 1.04371 -0.00002 0.00000 -0.00068 -0.00068 1.04302 D29 -1.91921 0.00000 0.00000 -0.00019 -0.00019 -1.91940 D30 2.95182 -0.00001 0.00000 -0.00059 -0.00060 2.95122 D31 -0.01110 0.00000 0.00000 -0.00010 -0.00010 -0.01120 D32 -0.60295 -0.00001 0.00000 -0.00124 -0.00124 -0.60419 D33 2.71732 0.00000 0.00000 -0.00075 -0.00075 2.71657 D34 1.91986 0.00000 0.00000 -0.00072 -0.00072 1.91914 D35 -1.04301 0.00002 0.00000 -0.00022 -0.00022 -1.04323 D36 0.01137 0.00000 0.00000 -0.00041 -0.00041 0.01096 D37 -2.95149 0.00002 0.00000 0.00008 0.00008 -2.95141 D38 -2.71590 -0.00002 0.00000 -0.00081 -0.00081 -2.71671 D39 0.60442 0.00000 0.00000 -0.00031 -0.00031 0.60411 D40 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D41 2.96516 -0.00001 0.00000 -0.00060 -0.00060 2.96456 D42 -2.96498 0.00002 0.00000 0.00038 0.00038 -2.96460 D43 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006288 0.001800 NO RMS Displacement 0.001736 0.001200 NO Predicted change in Energy=-3.176420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870152 1.426909 -1.313215 2 1 0 2.908292 1.218251 -1.014548 3 1 0 1.412599 0.678091 -1.975873 4 6 0 1.397024 2.726328 -1.307287 5 1 0 2.058718 3.551171 -1.003548 6 1 0 0.563357 3.011063 -1.965408 7 6 0 0.195028 3.050170 0.407868 8 1 0 -0.172143 4.070816 0.231758 9 1 0 1.102030 2.987486 1.028440 10 6 0 1.163596 0.392789 0.396233 11 1 0 1.538806 -0.623390 0.211430 12 1 0 1.819277 1.019733 1.019711 13 6 0 -0.186570 0.662673 0.279350 14 1 0 -0.883094 -0.147711 0.010679 15 6 0 -0.665117 1.975649 0.285069 16 1 0 -1.720507 2.149761 0.020685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100216 0.000000 3 H 1.099636 1.858230 0.000000 4 C 1.382887 2.154977 2.154652 0.000000 5 H 2.154980 2.482823 3.101205 1.100211 0.000000 6 H 2.154672 3.101133 2.482756 1.099635 1.858225 7 C 2.898818 3.569453 3.576514 2.119298 2.390908 8 H 3.680782 4.379439 4.346909 2.576546 2.602452 9 H 2.916978 3.250627 3.802059 2.368722 2.315593 10 C 2.119160 2.390744 2.402142 2.898598 3.568754 11 H 2.576443 2.601952 2.548347 3.680654 4.378748 12 H 2.368739 2.315939 3.042306 2.916450 3.249475 13 C 2.711167 3.400149 2.764708 3.046942 3.876928 14 H 3.436930 4.158312 3.146195 3.898214 4.833699 15 C 3.046838 3.877101 3.333529 2.711373 3.400307 16 H 3.898030 4.833756 3.996049 3.437286 4.158792 6 7 8 9 10 6 H 0.000000 7 C 2.402006 0.000000 8 H 2.547857 1.098885 0.000000 9 H 3.042014 1.100768 1.852518 0.000000 10 C 3.576728 2.828414 3.916520 2.671316 0.000000 11 H 4.347340 3.916550 4.996331 3.727828 1.098888 12 H 3.801797 2.671181 3.727698 2.094415 1.100773 13 C 3.334106 2.421214 3.408506 2.761590 1.381827 14 H 3.996872 3.398021 4.283725 3.847859 2.151681 15 C 2.765118 1.381856 2.153042 2.167769 2.421155 16 H 3.146814 2.151725 2.476375 3.111923 3.397945 11 12 13 14 15 11 H 0.000000 12 H 1.852521 0.000000 13 C 2.153020 2.167729 0.000000 14 H 2.476322 3.111893 1.101840 0.000000 15 C 3.408475 2.761465 1.397478 2.152083 0.000000 16 H 4.283675 3.847737 2.152045 2.445350 1.101844 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 1.456068 -0.691134 -0.252263 2 1 0 2.001123 -1.241224 0.529268 3 1 0 1.300631 -1.240835 -1.191874 4 6 0 1.455885 0.691752 -0.251912 5 1 0 2.000476 1.241599 0.530106 6 1 0 1.300568 1.241921 -1.191267 7 6 0 -0.384126 1.414202 0.512187 8 1 0 -0.272888 2.498161 0.370037 9 1 0 -0.089762 1.047435 1.507437 10 6 0 -0.383295 -1.414212 0.512420 11 1 0 -0.271557 -2.498170 0.370626 12 1 0 -0.089051 -1.046979 1.507539 13 6 0 -1.254870 -0.699098 -0.286588 14 1 0 -1.842630 -1.223301 -1.057174 15 6 0 -1.255257 0.698380 -0.286722 16 1 0 -1.843336 1.222049 -1.057432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765560 3.8584346 2.4542465 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 142.2008765582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000016 0.000960 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654656646 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 0.000011805 -0.000021330 -0.000002179 2 1 0.000001541 -0.000003680 0.000001935 3 1 0.000005799 -0.000004413 -0.000004412 4 6 -0.000015952 0.000025955 -0.000003126 5 1 0.000002463 0.000004161 -0.000003286 6 1 0.000000090 0.000004415 -0.000002658 7 6 -0.000001011 0.000001992 0.000007433 8 1 -0.000000633 -0.000000407 0.000000243 9 1 -0.000001658 0.000003119 0.000000635 10 6 0.000040950 -0.000018976 0.000015848 11 1 0.000000985 0.000000900 -0.000002530 12 1 0.000004121 -0.000005312 -0.000000504 13 6 -0.000033653 0.000005563 -0.000008757 14 1 -0.000003340 -0.000000295 0.000005045 15 6 -0.000012643 0.000003734 -0.000006553 16 1 0.000001138 0.000004574 0.000002866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040950 RMS 0.000010830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047808 RMS 0.000007315 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 16 17 18 20 21 22 24 25 26 27 29 30 31 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08782 0.00163 0.01017 0.01151 0.01511 Eigenvalues --- 0.01737 0.01959 0.02485 0.02887 0.03264 Eigenvalues --- 0.03379 0.03598 0.03862 0.04658 0.04868 Eigenvalues --- 0.04972 0.05429 0.06213 0.06321 0.07017 Eigenvalues --- 0.08265 0.09207 0.09356 0.10025 0.10866 Eigenvalues --- 0.11231 0.17331 0.18936 0.31668 0.32266 Eigenvalues --- 0.34400 0.34710 0.38927 0.39098 0.39641 Eigenvalues --- 0.40130 0.40414 0.42123 0.44690 0.54088 Eigenvalues --- 0.61125 1.14382 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D39 1 -0.58040 -0.55459 0.19865 -0.17870 0.17060 D32 D33 D38 R10 D6 1 -0.16784 -0.14365 0.13672 0.13395 0.11763 RFO step: Lambda0=4.837183432D-11 Lambda=-2.20495962D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027953 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 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 0.00001 0.00001 2.07911 R2 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 R3 2.61328 0.00004 0.00000 0.00001 0.00001 2.61328 R4 4.00463 0.00001 0.00000 0.00009 0.00009 4.00472 R5 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R6 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R7 4.00489 0.00001 0.00000 -0.00003 -0.00003 4.00486 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.61133 0.00001 0.00000 0.00003 0.00003 2.61136 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R13 2.61127 0.00005 0.00000 0.00010 0.00010 2.61138 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.64085 0.00001 0.00000 0.00000 0.00000 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A1 2.01203 0.00000 0.00000 -0.00005 -0.00005 2.01198 A2 2.09424 0.00000 0.00000 0.00001 0.00001 2.09425 A3 1.57387 0.00000 0.00000 0.00003 0.00003 1.57390 A4 2.09450 0.00000 0.00000 0.00002 0.00002 2.09452 A5 1.58587 0.00000 0.00000 -0.00006 -0.00006 1.58581 A6 1.91878 0.00000 0.00000 0.00008 0.00008 1.91886 A7 2.09426 0.00000 0.00000 0.00000 0.00000 2.09425 A8 2.09453 0.00000 0.00000 -0.00001 -0.00001 2.09452 A9 1.91888 0.00000 0.00000 -0.00005 -0.00005 1.91883 A10 2.01203 0.00000 0.00000 0.00000 0.00000 2.01203 A11 1.57392 0.00000 0.00000 -0.00008 -0.00008 1.57384 A12 1.58560 0.00000 0.00000 0.00017 0.00017 1.58578 A13 1.77392 0.00000 0.00000 0.00000 0.00000 1.77393 A14 1.55102 0.00000 0.00000 0.00004 0.00004 1.55106 A15 1.73381 0.00000 0.00000 -0.00003 -0.00003 1.73378 A16 2.00265 0.00000 0.00000 -0.00002 -0.00002 2.00263 A17 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A18 2.11613 0.00000 0.00000 0.00003 0.00003 2.11616 A19 1.77395 0.00000 0.00000 -0.00004 -0.00004 1.77391 A20 1.55116 0.00000 0.00000 -0.00002 -0.00002 1.55114 A21 1.73375 -0.00001 0.00000 0.00006 0.00006 1.73381 A22 2.00264 0.00000 0.00000 -0.00002 -0.00002 2.00262 A23 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A24 2.11610 0.00000 0.00000 0.00003 0.00003 2.11613 A25 2.08822 0.00000 0.00000 -0.00001 -0.00001 2.08821 A26 2.11501 0.00000 0.00000 0.00004 0.00004 2.11505 A27 2.06637 0.00000 0.00000 -0.00003 -0.00003 2.06634 A28 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A29 2.08824 -0.00001 0.00000 -0.00003 -0.00003 2.08821 A30 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 D1 -0.00040 0.00000 0.00000 0.00035 0.00035 -0.00005 D2 2.69651 0.00000 0.00000 0.00030 0.00030 2.69681 D3 -1.78611 0.00000 0.00000 0.00048 0.00048 -1.78563 D4 -2.69719 0.00000 0.00000 0.00043 0.00043 -2.69675 D5 -0.00028 0.00000 0.00000 0.00038 0.00038 0.00011 D6 1.80029 0.00000 0.00000 0.00056 0.00056 1.80085 D7 1.78518 0.00000 0.00000 0.00044 0.00044 1.78563 D8 -1.80110 0.00000 0.00000 0.00040 0.00040 -1.80070 D9 -0.00053 0.00000 0.00000 0.00058 0.00058 0.00005 D10 -1.09051 0.00000 0.00000 -0.00052 -0.00052 -1.09103 D11 0.91745 0.00000 0.00000 -0.00055 -0.00055 0.91690 D12 3.03804 0.00000 0.00000 -0.00051 -0.00051 3.03753 D13 0.92163 0.00000 0.00000 -0.00057 -0.00057 0.92106 D14 2.92959 0.00000 0.00000 -0.00060 -0.00060 2.92899 D15 -1.23300 0.00000 0.00000 -0.00057 -0.00057 -1.23357 D16 3.05990 0.00000 0.00000 -0.00056 -0.00056 3.05934 D17 -1.21532 -0.00001 0.00000 -0.00059 -0.00059 -1.21591 D18 0.90527 -0.00001 0.00000 -0.00055 -0.00055 0.90472 D19 -3.05897 0.00000 0.00000 -0.00045 -0.00045 -3.05941 D20 1.21628 0.00000 0.00000 -0.00044 -0.00044 1.21585 D21 -0.90432 0.00000 0.00000 -0.00047 -0.00047 -0.90479 D22 1.09139 0.00000 0.00000 -0.00040 -0.00040 1.09099 D23 -0.91655 0.00000 0.00000 -0.00039 -0.00039 -0.91693 D24 -3.03715 0.00000 0.00000 -0.00042 -0.00042 -3.03757 D25 -0.92075 0.00000 0.00000 -0.00040 -0.00040 -0.92115 D26 -2.92868 0.00000 0.00000 -0.00039 -0.00039 -2.92907 D27 1.23390 0.00000 0.00000 -0.00042 -0.00042 1.23348 D28 1.04302 0.00000 0.00000 0.00003 0.00003 1.04306 D29 -1.91940 0.00000 0.00000 -0.00007 -0.00007 -1.91946 D30 2.95122 0.00000 0.00000 0.00001 0.00001 2.95123 D31 -0.01120 0.00000 0.00000 -0.00009 -0.00009 -0.01129 D32 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60420 D33 2.71657 0.00000 0.00000 -0.00010 -0.00010 2.71647 D34 1.91914 0.00000 0.00000 0.00017 0.00017 1.91930 D35 -1.04323 0.00000 0.00000 0.00013 0.00013 -1.04310 D36 0.01096 0.00000 0.00000 0.00018 0.00018 0.01113 D37 -2.95141 0.00000 0.00000 0.00014 0.00014 -2.95127 D38 -2.71671 0.00000 0.00000 0.00019 0.00019 -2.71652 D39 0.60411 0.00000 0.00000 0.00014 0.00014 0.60425 D40 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D41 2.96456 0.00000 0.00000 0.00017 0.00017 2.96473 D42 -2.96460 0.00000 0.00000 0.00004 0.00004 -2.96456 D43 0.00001 0.00000 0.00000 0.00013 0.00013 0.00014 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-1.100057D-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(1,10) 2.1192 -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(4,7) 2.1193 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(7,15) 1.3819 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0989 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1008 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3818 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1018 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3975 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2811 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9913 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.1762 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0061 -DE/DX = 0.0 ! ! A5 A(3,1,10) 90.8636 -DE/DX = 0.0 ! ! A6 A(4,1,10) 109.938 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9921 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.008 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.9438 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2811 -DE/DX = 0.0 ! ! A11 A(5,4,7) 90.1788 -DE/DX = 0.0 ! ! A12 A(6,4,7) 90.8484 -DE/DX = 0.0 ! ! A13 A(4,7,8) 101.6383 -DE/DX = 0.0 ! ! A14 A(4,7,9) 88.8668 -DE/DX = 0.0 ! ! A15 A(4,7,15) 99.3403 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.7434 -DE/DX = 0.0 ! ! A17 A(8,7,15) 120.0004 -DE/DX = 0.0 ! ! A18 A(9,7,15) 121.2454 -DE/DX = 0.0 ! ! A19 A(1,10,11) 101.6396 -DE/DX = 0.0 ! ! A20 A(1,10,12) 88.8748 -DE/DX = 0.0 ! ! A21 A(1,10,13) 99.3366 -DE/DX = 0.0 ! ! A22 A(11,10,12) 114.7431 -DE/DX = 0.0 ! ! A23 A(11,10,13) 120.0004 -DE/DX = 0.0 ! ! A24 A(12,10,13) 121.2437 -DE/DX = 0.0 ! ! A25 A(10,13,14) 119.6461 -DE/DX = 0.0 ! ! A26 A(10,13,15) 121.181 -DE/DX = 0.0 ! ! A27 A(14,13,15) 118.3944 -DE/DX = 0.0 ! ! A28 A(7,15,13) 121.1838 -DE/DX = 0.0 ! ! A29 A(7,15,16) 119.6475 -DE/DX = 0.0 ! ! A30 A(13,15,16) 118.3906 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0228 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.4986 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -102.3365 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -154.5375 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.016 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 103.1489 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 102.2833 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -103.1952 -DE/DX = 0.0 ! ! D9 D(10,1,4,7) -0.0303 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -62.4818 -DE/DX = 0.0 ! ! D11 D(2,1,10,12) 52.566 -DE/DX = 0.0 ! ! D12 D(2,1,10,13) 174.067 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) 52.8054 -DE/DX = 0.0 ! ! D14 D(3,1,10,12) 167.8532 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) -70.6458 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 175.3194 -DE/DX = 0.0 ! ! D17 D(4,1,10,12) -69.6328 -DE/DX = 0.0 ! ! D18 D(4,1,10,13) 51.8682 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -175.2658 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 69.6879 -DE/DX = 0.0 ! ! D21 D(1,4,7,15) -51.8139 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 62.5321 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -52.5142 -DE/DX = 0.0 ! ! D24 D(5,4,7,15) -174.0159 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -52.755 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -167.8013 -DE/DX = 0.0 ! ! D27 D(6,4,7,15) 70.697 -DE/DX = 0.0 ! ! D28 D(4,7,15,13) 59.7608 -DE/DX = 0.0 ! ! D29 D(4,7,15,16) -109.9733 -DE/DX = 0.0 ! ! D30 D(8,7,15,13) 169.0925 -DE/DX = 0.0 ! ! D31 D(8,7,15,16) -0.6417 -DE/DX = 0.0 ! ! D32 D(9,7,15,13) -34.6178 -DE/DX = 0.0 ! ! D33 D(9,7,15,16) 155.648 -DE/DX = 0.0 ! ! D34 D(1,10,13,14) 109.9586 -DE/DX = 0.0 ! ! D35 D(1,10,13,15) -59.7726 -DE/DX = 0.0 ! ! D36 D(11,10,13,14) 0.6278 -DE/DX = 0.0 ! ! D37 D(11,10,13,15) -169.1033 -DE/DX = 0.0 ! ! D38 D(12,10,13,14) -155.656 -DE/DX = 0.0 ! ! D39 D(12,10,13,15) 34.6129 -DE/DX = 0.0 ! ! D40 D(10,13,15,7) -0.003 -DE/DX = 0.0 ! ! D41 D(10,13,15,16) 169.8567 -DE/DX = 0.0 ! ! D42 D(14,13,15,7) -169.8591 -DE/DX = 0.0 ! ! D43 D(14,13,15,16) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870152 1.426909 -1.313215 2 1 0 2.908292 1.218251 -1.014548 3 1 0 1.412599 0.678091 -1.975873 4 6 0 1.397024 2.726328 -1.307287 5 1 0 2.058718 3.551171 -1.003548 6 1 0 0.563357 3.011063 -1.965408 7 6 0 0.195028 3.050170 0.407868 8 1 0 -0.172143 4.070816 0.231758 9 1 0 1.102030 2.987486 1.028440 10 6 0 1.163596 0.392789 0.396233 11 1 0 1.538806 -0.623390 0.211430 12 1 0 1.819277 1.019733 1.019711 13 6 0 -0.186570 0.662673 0.279350 14 1 0 -0.883094 -0.147711 0.010679 15 6 0 -0.665117 1.975649 0.285069 16 1 0 -1.720507 2.149761 0.020685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100216 0.000000 3 H 1.099636 1.858230 0.000000 4 C 1.382887 2.154977 2.154652 0.000000 5 H 2.154980 2.482823 3.101205 1.100211 0.000000 6 H 2.154672 3.101133 2.482756 1.099635 1.858225 7 C 2.898818 3.569453 3.576514 2.119298 2.390908 8 H 3.680782 4.379439 4.346909 2.576546 2.602452 9 H 2.916978 3.250627 3.802059 2.368722 2.315593 10 C 2.119160 2.390744 2.402142 2.898598 3.568754 11 H 2.576443 2.601952 2.548347 3.680654 4.378748 12 H 2.368739 2.315939 3.042306 2.916450 3.249475 13 C 2.711167 3.400149 2.764708 3.046942 3.876928 14 H 3.436930 4.158312 3.146195 3.898214 4.833699 15 C 3.046838 3.877101 3.333529 2.711373 3.400307 16 H 3.898030 4.833756 3.996049 3.437286 4.158792 6 7 8 9 10 6 H 0.000000 7 C 2.402006 0.000000 8 H 2.547857 1.098885 0.000000 9 H 3.042014 1.100768 1.852518 0.000000 10 C 3.576728 2.828414 3.916520 2.671316 0.000000 11 H 4.347340 3.916550 4.996331 3.727828 1.098888 12 H 3.801797 2.671181 3.727698 2.094415 1.100773 13 C 3.334106 2.421214 3.408506 2.761590 1.381827 14 H 3.996872 3.398021 4.283725 3.847859 2.151681 15 C 2.765118 1.381856 2.153042 2.167769 2.421155 16 H 3.146814 2.151725 2.476375 3.111923 3.397945 11 12 13 14 15 11 H 0.000000 12 H 1.852521 0.000000 13 C 2.153020 2.167729 0.000000 14 H 2.476322 3.111893 1.101840 0.000000 15 C 3.408475 2.761465 1.397478 2.152083 0.000000 16 H 4.283675 3.847737 2.152045 2.445350 1.101844 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 1.456068 -0.691134 -0.252263 2 1 0 2.001123 -1.241224 0.529268 3 1 0 1.300631 -1.240835 -1.191874 4 6 0 1.455885 0.691752 -0.251912 5 1 0 2.000476 1.241599 0.530106 6 1 0 1.300568 1.241921 -1.191267 7 6 0 -0.384126 1.414202 0.512187 8 1 0 -0.272888 2.498161 0.370037 9 1 0 -0.089762 1.047435 1.507437 10 6 0 -0.383295 -1.414212 0.512420 11 1 0 -0.271557 -2.498170 0.370626 12 1 0 -0.089051 -1.046979 1.507539 13 6 0 -1.254870 -0.699098 -0.286588 14 1 0 -1.842630 -1.223301 -1.057174 15 6 0 -1.255257 0.698380 -0.286722 16 1 0 -1.843336 1.222049 -1.057432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765560 3.8584346 2.4542465 ********************************************************************** 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 -- -1.36478 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58401 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895368 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895381 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891992 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 4.169146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897612 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890070 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.169129 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897615 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890076 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165128 0.000000 0.000000 0.000000 14 H 0.000000 0.878537 0.000000 0.000000 15 C 0.000000 0.000000 4.165125 0.000000 16 H 0.000000 0.000000 0.000000 0.878541 Mulliken charges: 1 1 C -0.212122 2 H 0.104632 3 H 0.107999 4 C -0.212159 5 H 0.104619 6 H 0.108008 7 C -0.169146 8 H 0.102388 9 H 0.109930 10 C -0.169129 11 H 0.102385 12 H 0.109924 13 C -0.165128 14 H 0.121463 15 C -0.165125 16 H 0.121459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000510 4 C 0.000469 7 C 0.043171 10 C 0.043181 13 C -0.043665 15 C -0.043666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.422008765582D+02 E-N=-2.403692256884D+02 KE=-2.140094661833D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C6H10|DSB113|07-Mar-2016|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,1.8701521498,1.4269091533,-1.3132 151785|H,2.9082920786,1.2182512973,-1.0145483564|H,1.4125985196,0.6780 913164,-1.9758729179|C,1.3970235412,2.726328103,-1.3072866636|H,2.0587 184058,3.5511711821,-1.003547855|H,0.5633565793,3.0110625001,-1.965407 5621|C,0.1950280961,3.0501696706,0.4078682414|H,-0.1721432554,4.070815 8528,0.2317582122|H,1.1020296993,2.9874859679,1.028440112|C,1.16359550 37,0.3927894116,0.3962329119|H,1.538806217,-0.6233896228,0.2114297168| H,1.8192768345,1.0197327632,1.0197105822|C,-0.1865702912,0.6626728768, 0.2793500088|H,-0.8830942622,-0.1477111903,0.010679048|C,-0.6651174207 ,1.9756487645,0.2850693462|H,-1.7205068154,2.1497608334,0.020685484||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=6.530e-009|RMSF=1. 083e-005|Dipole=0.1896909,0.0694578,-0.0884693|PG=C01 [X(C6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 19:14:56 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8701521498,1.4269091533,-1.3132151785 H,0,2.9082920786,1.2182512973,-1.0145483564 H,0,1.4125985196,0.6780913164,-1.9758729179 C,0,1.3970235412,2.726328103,-1.3072866636 H,0,2.0587184058,3.5511711821,-1.003547855 H,0,0.5633565793,3.0110625001,-1.9654075621 C,0,0.1950280961,3.0501696706,0.4078682414 H,0,-0.1721432554,4.0708158528,0.2317582122 H,0,1.1020296993,2.9874859679,1.028440112 C,0,1.1635955037,0.3927894116,0.3962329119 H,0,1.538806217,-0.6233896228,0.2114297168 H,0,1.8192768345,1.0197327632,1.0197105822 C,0,-0.1865702912,0.6626728768,0.2793500088 H,0,-0.8830942622,-0.1477111903,0.010679048 C,0,-0.6651174207,1.9756487645,0.2850693462 H,0,-1.7205068154,2.1497608334,0.020685484 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(1,10) 2.1192 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(4,7) 2.1193 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(7,15) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3818 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2811 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9913 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 90.1762 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0061 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 90.8636 calculate D2E/DX2 analytically ! ! A6 A(4,1,10) 109.938 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9921 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.008 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.9438 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.2811 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 90.1788 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 90.8484 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 101.6383 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 88.8668 calculate D2E/DX2 analytically ! ! A15 A(4,7,15) 99.3403 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.7434 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 120.0004 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 121.2454 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 101.6396 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 88.8748 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 99.3366 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 114.7431 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 120.0004 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 121.2437 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 119.6461 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 121.181 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 118.3944 calculate D2E/DX2 analytically ! ! A28 A(7,15,13) 121.1838 calculate D2E/DX2 analytically ! ! A29 A(7,15,16) 119.6475 calculate D2E/DX2 analytically ! ! A30 A(13,15,16) 118.3906 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0228 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.4986 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -102.3365 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -154.5375 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -0.016 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 103.1489 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) 102.2833 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) -103.1952 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,7) -0.0303 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) -62.4818 calculate D2E/DX2 analytically ! ! D11 D(2,1,10,12) 52.566 calculate D2E/DX2 analytically ! ! D12 D(2,1,10,13) 174.067 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,11) 52.8054 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,12) 167.8532 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -70.6458 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 175.3194 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,12) -69.6328 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,13) 51.8682 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -175.2658 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 69.6879 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,15) -51.8139 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 62.5321 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) -52.5142 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,15) -174.0159 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -52.755 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -167.8013 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,15) 70.697 calculate D2E/DX2 analytically ! ! D28 D(4,7,15,13) 59.7608 calculate D2E/DX2 analytically ! ! D29 D(4,7,15,16) -109.9733 calculate D2E/DX2 analytically ! ! D30 D(8,7,15,13) 169.0925 calculate D2E/DX2 analytically ! ! D31 D(8,7,15,16) -0.6417 calculate D2E/DX2 analytically ! ! D32 D(9,7,15,13) -34.6178 calculate D2E/DX2 analytically ! ! D33 D(9,7,15,16) 155.648 calculate D2E/DX2 analytically ! ! D34 D(1,10,13,14) 109.9586 calculate D2E/DX2 analytically ! ! D35 D(1,10,13,15) -59.7726 calculate D2E/DX2 analytically ! ! D36 D(11,10,13,14) 0.6278 calculate D2E/DX2 analytically ! ! D37 D(11,10,13,15) -169.1033 calculate D2E/DX2 analytically ! ! D38 D(12,10,13,14) -155.656 calculate D2E/DX2 analytically ! ! D39 D(12,10,13,15) 34.6129 calculate D2E/DX2 analytically ! ! D40 D(10,13,15,7) -0.003 calculate D2E/DX2 analytically ! ! D41 D(10,13,15,16) 169.8567 calculate D2E/DX2 analytically ! ! D42 D(14,13,15,7) -169.8591 calculate D2E/DX2 analytically ! ! D43 D(14,13,15,16) 0.0005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870152 1.426909 -1.313215 2 1 0 2.908292 1.218251 -1.014548 3 1 0 1.412599 0.678091 -1.975873 4 6 0 1.397024 2.726328 -1.307287 5 1 0 2.058718 3.551171 -1.003548 6 1 0 0.563357 3.011063 -1.965408 7 6 0 0.195028 3.050170 0.407868 8 1 0 -0.172143 4.070816 0.231758 9 1 0 1.102030 2.987486 1.028440 10 6 0 1.163596 0.392789 0.396233 11 1 0 1.538806 -0.623390 0.211430 12 1 0 1.819277 1.019733 1.019711 13 6 0 -0.186570 0.662673 0.279350 14 1 0 -0.883094 -0.147711 0.010679 15 6 0 -0.665117 1.975649 0.285069 16 1 0 -1.720507 2.149761 0.020685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100216 0.000000 3 H 1.099636 1.858230 0.000000 4 C 1.382887 2.154977 2.154652 0.000000 5 H 2.154980 2.482823 3.101205 1.100211 0.000000 6 H 2.154672 3.101133 2.482756 1.099635 1.858225 7 C 2.898818 3.569453 3.576514 2.119298 2.390908 8 H 3.680782 4.379439 4.346909 2.576546 2.602452 9 H 2.916978 3.250627 3.802059 2.368722 2.315593 10 C 2.119160 2.390744 2.402142 2.898598 3.568754 11 H 2.576443 2.601952 2.548347 3.680654 4.378748 12 H 2.368739 2.315939 3.042306 2.916450 3.249475 13 C 2.711167 3.400149 2.764708 3.046942 3.876928 14 H 3.436930 4.158312 3.146195 3.898214 4.833699 15 C 3.046838 3.877101 3.333529 2.711373 3.400307 16 H 3.898030 4.833756 3.996049 3.437286 4.158792 6 7 8 9 10 6 H 0.000000 7 C 2.402006 0.000000 8 H 2.547857 1.098885 0.000000 9 H 3.042014 1.100768 1.852518 0.000000 10 C 3.576728 2.828414 3.916520 2.671316 0.000000 11 H 4.347340 3.916550 4.996331 3.727828 1.098888 12 H 3.801797 2.671181 3.727698 2.094415 1.100773 13 C 3.334106 2.421214 3.408506 2.761590 1.381827 14 H 3.996872 3.398021 4.283725 3.847859 2.151681 15 C 2.765118 1.381856 2.153042 2.167769 2.421155 16 H 3.146814 2.151725 2.476375 3.111923 3.397945 11 12 13 14 15 11 H 0.000000 12 H 1.852521 0.000000 13 C 2.153020 2.167729 0.000000 14 H 2.476322 3.111893 1.101840 0.000000 15 C 3.408475 2.761465 1.397478 2.152083 0.000000 16 H 4.283675 3.847737 2.152045 2.445350 1.101844 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 1.456068 -0.691134 -0.252263 2 1 0 2.001123 -1.241224 0.529268 3 1 0 1.300631 -1.240835 -1.191874 4 6 0 1.455885 0.691752 -0.251912 5 1 0 2.000476 1.241599 0.530106 6 1 0 1.300568 1.241921 -1.191267 7 6 0 -0.384126 1.414202 0.512187 8 1 0 -0.272888 2.498161 0.370037 9 1 0 -0.089762 1.047435 1.507437 10 6 0 -0.383295 -1.414212 0.512420 11 1 0 -0.271557 -2.498170 0.370626 12 1 0 -0.089051 -1.046979 1.507539 13 6 0 -1.254870 -0.699098 -0.286588 14 1 0 -1.842630 -1.223301 -1.057174 15 6 0 -1.255257 0.698380 -0.286722 16 1 0 -1.843336 1.222049 -1.057432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765560 3.8584346 2.4542465 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 142.2008765582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\TS.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) = 0.111654656645 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.96D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.50D-09 Max=1.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 -- -1.36478 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58401 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895368 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895381 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891992 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 4.169146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897612 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890070 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.169129 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897615 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890076 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165128 0.000000 0.000000 0.000000 14 H 0.000000 0.878537 0.000000 0.000000 15 C 0.000000 0.000000 4.165125 0.000000 16 H 0.000000 0.000000 0.000000 0.878541 Mulliken charges: 1 1 C -0.212122 2 H 0.104632 3 H 0.107999 4 C -0.212159 5 H 0.104619 6 H 0.108008 7 C -0.169146 8 H 0.102388 9 H 0.109930 10 C -0.169129 11 H 0.102385 12 H 0.109924 13 C -0.165128 14 H 0.121463 15 C -0.165125 16 H 0.121459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000510 4 C 0.000469 7 C 0.043171 10 C 0.043181 13 C -0.043665 15 C -0.043666 APT charges: 1 1 C -0.129071 2 H 0.064651 3 H 0.052420 4 C -0.129112 5 H 0.064621 6 H 0.052445 7 C -0.032826 8 H 0.067334 9 H 0.044903 10 C -0.032794 11 H 0.067338 12 H 0.044890 13 C -0.168966 14 H 0.101536 15 C -0.168931 16 H 0.101524 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012000 4 C -0.012046 7 C 0.079411 10 C 0.079434 13 C -0.067431 15 C -0.067407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.422008765582D+02 E-N=-2.403692256865D+02 KE=-2.140094661872D+01 Exact polarizability: 66.759 -0.002 74.358 8.394 0.002 41.027 Approx polarizability: 55.345 -0.001 63.266 7.302 0.003 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.1937 -4.1200 -3.2905 -1.9848 -0.0032 0.0147 Low frequencies --- 0.0709 147.1223 246.6192 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3293680 1.4061551 1.2373563 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 -- -956.1937 147.1223 246.6192 Red. masses -- 6.2262 1.9527 4.8565 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6278 0.2692 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 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 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 8 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 9 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 10 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 11 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 12 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 13 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 14 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 15 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 16 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 4 5 6 A A A Frequencies -- 272.3842 389.6985 422.0778 Red. masses -- 2.8228 2.8259 2.0647 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4652 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 0.03 0.03 -0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 8 1 0.05 0.01 -0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 9 1 0.12 0.12 -0.14 0.01 0.47 0.02 0.28 0.02 -0.12 10 6 0.03 -0.03 -0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 11 1 0.05 -0.01 -0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 12 1 0.12 -0.12 -0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 13 6 -0.17 0.00 0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 14 1 -0.38 0.02 0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 15 6 -0.17 0.00 0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 16 1 -0.38 -0.02 0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 7 8 9 A A A Frequencies -- 505.9768 629.6450 685.4576 Red. masses -- 3.5559 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8477 0.5528 1.2973 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 0.13 0.00 -0.08 0.01 0.07 0.07 0.00 0.00 0.01 8 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 9 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 10 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 11 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 12 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 13 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 14 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 15 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 16 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 10 11 12 A A A Frequencies -- 729.5038 816.7719 876.3406 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2764 0.3665 0.3664 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 -0.03 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 0.04 0.09 -0.42 -0.26 7 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 8 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 9 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 10 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 11 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 12 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 13 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 14 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 15 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 16 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 916.2245 923.2389 938.4805 Red. masses -- 1.2151 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5562 IR Inten -- 2.2466 29.2544 0.9502 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 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 0.01 8 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 9 1 -0.34 0.20 0.20 -0.25 0.01 0.09 -0.05 0.00 0.02 10 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 11 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 12 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 0.06 0.00 -0.03 13 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 14 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 15 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 0.01 0.00 0.01 16 1 -0.08 0.02 0.06 -0.38 0.05 0.32 0.01 0.02 0.03 16 17 18 A A A Frequencies -- 984.3601 992.5338 1046.3871 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6421 2.4781 1.3731 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 0.03 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 -0.02 0.01 0.02 -0.01 -0.09 0.04 -0.03 0.00 0.01 8 1 0.15 -0.02 -0.06 -0.26 -0.11 -0.42 0.27 -0.06 -0.16 9 1 -0.17 0.02 0.07 0.29 0.29 0.06 0.36 -0.10 -0.15 10 6 0.02 0.01 -0.02 -0.01 0.09 0.04 0.03 0.00 -0.01 11 1 -0.15 -0.02 0.06 -0.26 0.11 -0.42 -0.27 -0.06 0.16 12 1 0.17 0.02 -0.07 0.29 -0.29 0.06 -0.36 -0.10 0.15 13 6 -0.11 -0.02 0.08 0.03 0.03 -0.02 -0.01 0.00 0.00 14 1 0.49 0.05 -0.42 -0.02 -0.13 0.12 -0.04 0.02 0.01 15 6 0.11 -0.02 -0.08 0.03 -0.03 -0.02 0.01 0.00 0.00 16 1 -0.49 0.05 0.42 -0.02 0.13 0.12 0.04 0.02 -0.01 19 20 21 A A A Frequencies -- 1088.5165 1100.6330 1101.1202 Red. masses -- 1.5751 1.2072 1.3596 Frc consts -- 1.0996 0.8616 0.9713 IR Inten -- 0.1025 35.1965 0.1102 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 0.30 0.09 -0.15 -0.29 -0.10 0.14 3 1 0.20 0.01 -0.04 0.34 0.10 -0.11 -0.32 -0.05 0.08 4 6 0.04 -0.01 -0.01 -0.05 0.00 0.02 -0.08 0.01 0.02 5 1 -0.12 0.04 0.06 0.32 -0.09 -0.16 0.26 -0.09 -0.12 6 1 -0.20 0.01 0.04 0.36 -0.11 -0.11 0.29 -0.04 -0.07 7 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 8 1 0.21 0.11 0.36 0.28 -0.04 -0.12 0.37 0.00 0.02 9 1 -0.37 -0.22 -0.02 0.35 -0.06 -0.11 0.23 -0.18 -0.14 10 6 -0.04 0.09 0.05 -0.06 -0.01 0.04 0.06 0.06 -0.03 11 1 -0.21 0.11 -0.36 0.25 0.04 -0.12 -0.39 0.00 -0.01 12 1 0.37 -0.22 0.02 0.33 0.04 -0.10 -0.26 -0.19 0.15 13 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.03 -0.02 -0.04 -0.02 14 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 15 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 16 1 0.01 -0.21 -0.02 -0.01 0.04 0.00 0.00 -0.14 -0.04 22 23 24 A A A Frequencies -- 1170.6380 1208.3302 1268.0184 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0805 0.2404 0.4085 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 -0.13 -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 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 8 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 9 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 10 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 11 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 12 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 13 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 14 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 15 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 16 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 25 26 27 A A A Frequencies -- 1353.7191 1370.8979 1393.0761 Red. masses -- 1.1960 1.2493 1.1026 Frc consts -- 1.2914 1.3833 1.2608 IR Inten -- 0.0218 0.4079 0.7320 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 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.10 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 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.10 7 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 8 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.21 -0.03 -0.40 9 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 10 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 11 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 12 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 13 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 14 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 15 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 16 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 28 29 30 A A A Frequencies -- 1395.5931 1484.1403 1540.6610 Red. masses -- 1.1157 1.8385 3.7977 Frc consts -- 1.2803 2.3859 5.3111 IR Inten -- 0.2927 0.9730 3.6770 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 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 8 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 9 1 -0.08 -0.18 -0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 10 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 11 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 12 1 0.08 -0.18 0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 13 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 14 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.05 15 6 0.01 0.01 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 16 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.05 31 32 33 A A A Frequencies -- 1689.7880 1720.4898 3144.6846 Red. masses -- 6.6530 8.8677 1.0978 Frc consts -- 11.1926 15.4656 6.3964 IR Inten -- 3.8890 0.0624 0.0036 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 -0.02 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 -0.24 -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 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 8 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 9 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 10 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 11 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 12 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 13 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 14 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 15 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 16 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 34 35 36 A A A Frequencies -- 3149.1683 3150.6459 3174.2342 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3910 6.3834 6.5813 IR Inten -- 3.0273 0.7782 7.6348 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 -0.03 -0.08 0.09 -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 0.09 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 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 8 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 -0.01 -0.05 0.01 9 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 0.01 10 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 11 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 -0.01 0.05 0.01 12 1 0.16 0.18 0.53 -0.14 -0.16 -0.45 0.00 0.00 0.02 13 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 -0.03 -0.03 -0.04 15 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 16 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 -0.04 0.03 -0.05 37 38 39 A A A Frequencies -- 3174.5932 3183.4619 3187.2346 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4428 6.4834 6.2884 IR Inten -- 12.3722 42.2269 18.2876 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 -0.01 -0.01 -0.05 -0.05 -0.07 -0.19 -0.18 -0.29 6 1 0.00 0.02 -0.03 0.01 -0.02 0.04 0.09 -0.28 0.49 7 6 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 8 1 0.03 0.21 -0.02 0.01 0.09 0.00 0.01 0.07 -0.01 9 1 -0.08 0.08 -0.26 -0.07 0.07 -0.22 0.02 -0.03 0.06 10 6 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 11 1 -0.03 0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 -0.01 12 1 0.08 0.08 0.25 -0.07 -0.07 -0.22 0.02 0.03 0.06 13 6 -0.03 -0.02 -0.03 0.03 0.02 0.04 0.00 0.00 0.00 14 1 0.33 0.29 0.42 -0.35 -0.31 -0.45 0.04 0.04 0.06 15 6 0.03 -0.02 0.03 0.03 -0.02 0.04 0.00 0.00 0.00 16 1 -0.33 0.29 -0.42 -0.35 0.31 -0.45 0.04 -0.04 0.06 40 41 42 A A A Frequencies -- 3195.8995 3197.8549 3198.5609 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3293 6.3562 6.3319 IR Inten -- 2.2411 4.4071 40.6590 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 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 3 1 -0.05 -0.16 -0.29 0.01 0.03 0.06 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 -0.21 -0.04 -0.04 -0.06 0.19 0.18 0.27 6 1 0.05 -0.16 0.29 0.01 -0.03 0.05 -0.06 0.19 -0.34 7 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 8 1 0.05 0.46 -0.07 -0.06 -0.60 0.09 0.04 0.37 -0.05 9 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.21 10 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 11 1 -0.05 0.46 0.07 -0.07 0.61 0.09 -0.04 0.36 0.05 12 1 -0.07 -0.11 -0.25 -0.08 -0.13 -0.29 -0.06 -0.09 -0.21 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 412.36561 467.73923 735.35449 X 0.99964 -0.00009 0.02694 Y 0.00009 1.00000 0.00001 Z -0.02694 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18518 0.11779 Rotational constants (GHZ): 4.37656 3.85843 2.45425 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.0 (Joules/Mol) 88.86902 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.68 354.83 391.90 560.69 607.28 (Kelvin) 727.99 905.92 986.22 1049.59 1175.15 1260.86 1318.24 1328.33 1350.26 1416.27 1428.03 1505.52 1566.13 1583.56 1584.26 1684.28 1738.52 1824.39 1947.70 1972.41 2004.32 2007.94 2135.34 2216.66 2431.23 2475.40 4524.49 4530.95 4533.07 4567.01 4567.53 4580.29 4585.71 4598.18 4600.99 4602.01 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.990 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207771D-51 -51.682414 -119.003157 Total V=0 0.287706D+14 13.458950 30.990377 Vib (Bot) 0.527291D-64 -64.277950 -148.005449 Vib (Bot) 1 0.137937D+01 0.139680 0.321626 Vib (Bot) 2 0.792650D+00 -0.100919 -0.232374 Vib (Bot) 3 0.708653D+00 -0.149566 -0.344389 Vib (Bot) 4 0.460792D+00 -0.336495 -0.774809 Vib (Bot) 5 0.415350D+00 -0.381585 -0.878633 Vib (Bot) 6 0.323096D+00 -0.490668 -1.129805 Vib (V=0) 0.730154D+01 0.863414 1.988085 Vib (V=0) 1 0.196719D+01 0.293847 0.676608 Vib (V=0) 2 0.143717D+01 0.157509 0.362678 Vib (V=0) 3 0.136729D+01 0.135860 0.312829 Vib (V=0) 4 0.117995D+01 0.071863 0.165470 Vib (V=0) 5 0.115001D+01 0.060702 0.139773 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 0.134815D+06 5.129738 11.811658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011804 -0.000021331 -0.000002179 2 1 0.000001541 -0.000003679 0.000001935 3 1 0.000005799 -0.000004412 -0.000004413 4 6 -0.000015952 0.000025955 -0.000003126 5 1 0.000002462 0.000004162 -0.000003286 6 1 0.000000090 0.000004415 -0.000002658 7 6 -0.000001011 0.000001992 0.000007432 8 1 -0.000000633 -0.000000407 0.000000243 9 1 -0.000001658 0.000003119 0.000000636 10 6 0.000040950 -0.000018976 0.000015849 11 1 0.000000985 0.000000900 -0.000002530 12 1 0.000004121 -0.000005311 -0.000000505 13 6 -0.000033654 0.000005563 -0.000008757 14 1 -0.000003340 -0.000000295 0.000005046 15 6 -0.000012643 0.000003733 -0.000006553 16 1 0.000001138 0.000004573 0.000002866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040950 RMS 0.000010830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047808 RMS 0.000007315 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 0.01186 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04542 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06680 0.06759 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13410 0.15902 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36050 0.36506 Eigenvalues --- 0.36919 0.37147 0.37438 0.46859 0.60917 Eigenvalues --- 0.61220 0.72715 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 R3 1 -0.57806 -0.57793 -0.17511 0.17499 0.15640 D32 D39 D33 D38 R15 1 -0.15251 0.15249 -0.14059 0.14056 -0.13471 Angle between quadratic step and forces= 81.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025945 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 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 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R3 2.61328 0.00004 0.00000 0.00005 0.00005 2.61333 R4 4.00463 0.00001 0.00000 0.00020 0.00020 4.00483 R5 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R6 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R7 4.00489 0.00001 0.00000 -0.00006 -0.00006 4.00483 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R12 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R13 2.61127 0.00005 0.00000 0.00006 0.00006 2.61134 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.64085 0.00001 0.00000 0.00000 0.00000 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A1 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A2 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A3 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A4 2.09450 0.00000 0.00000 0.00005 0.00005 2.09455 A5 1.58587 0.00000 0.00000 -0.00009 -0.00009 1.58578 A6 1.91878 0.00000 0.00000 0.00006 0.00006 1.91884 A7 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A8 2.09453 0.00000 0.00000 0.00002 0.00002 2.09455 A9 1.91888 0.00000 0.00000 -0.00004 -0.00004 1.91884 A10 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A11 1.57392 0.00000 0.00000 -0.00004 -0.00004 1.57387 A12 1.58560 0.00000 0.00000 0.00018 0.00018 1.58578 A13 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A14 1.55102 0.00000 0.00000 0.00005 0.00005 1.55107 A15 1.73381 0.00000 0.00000 -0.00002 -0.00002 1.73379 A16 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A17 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A18 2.11613 0.00000 0.00000 0.00002 0.00002 2.11615 A19 1.77395 0.00000 0.00000 -0.00002 -0.00002 1.77392 A20 1.55116 0.00000 0.00000 -0.00008 -0.00008 1.55107 A21 1.73375 -0.00001 0.00000 0.00004 0.00004 1.73379 A22 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A23 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A24 2.11610 0.00000 0.00000 0.00005 0.00005 2.11615 A25 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A26 2.11501 0.00000 0.00000 0.00006 0.00006 2.11507 A27 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A28 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A29 2.08824 -0.00001 0.00000 -0.00004 -0.00004 2.08820 A30 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 D1 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D2 2.69651 0.00000 0.00000 0.00028 0.00028 2.69679 D3 -1.78611 0.00000 0.00000 0.00049 0.00049 -1.78562 D4 -2.69719 0.00000 0.00000 0.00039 0.00039 -2.69679 D5 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D6 1.80029 0.00000 0.00000 0.00048 0.00048 1.80077 D7 1.78518 0.00000 0.00000 0.00044 0.00044 1.78562 D8 -1.80110 0.00000 0.00000 0.00032 0.00032 -1.80077 D9 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D10 -1.09051 0.00000 0.00000 -0.00053 -0.00053 -1.09105 D11 0.91745 0.00000 0.00000 -0.00055 -0.00055 0.91690 D12 3.03804 0.00000 0.00000 -0.00052 -0.00052 3.03753 D13 0.92163 0.00000 0.00000 -0.00058 -0.00058 0.92105 D14 2.92959 0.00000 0.00000 -0.00059 -0.00059 2.92900 D15 -1.23300 0.00000 0.00000 -0.00056 -0.00056 -1.23356 D16 3.05990 0.00000 0.00000 -0.00054 -0.00054 3.05936 D17 -1.21532 -0.00001 0.00000 -0.00056 -0.00056 -1.21588 D18 0.90527 -0.00001 0.00000 -0.00053 -0.00053 0.90475 D19 -3.05897 0.00000 0.00000 -0.00039 -0.00039 -3.05936 D20 1.21628 0.00000 0.00000 -0.00040 -0.00040 1.21588 D21 -0.90432 0.00000 0.00000 -0.00042 -0.00042 -0.90475 D22 1.09139 0.00000 0.00000 -0.00034 -0.00034 1.09105 D23 -0.91655 0.00000 0.00000 -0.00035 -0.00035 -0.91690 D24 -3.03715 0.00000 0.00000 -0.00038 -0.00038 -3.03753 D25 -0.92075 0.00000 0.00000 -0.00030 -0.00030 -0.92105 D26 -2.92868 0.00000 0.00000 -0.00031 -0.00031 -2.92900 D27 1.23390 0.00000 0.00000 -0.00034 -0.00034 1.23356 D28 1.04302 0.00000 0.00000 0.00006 0.00006 1.04308 D29 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D30 2.95122 0.00000 0.00000 0.00003 0.00003 2.95126 D31 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01123 D32 -0.60419 0.00000 0.00000 0.00001 0.00001 -0.60419 D33 2.71657 0.00000 0.00000 -0.00006 -0.00006 2.71651 D34 1.91914 0.00000 0.00000 0.00026 0.00026 1.91940 D35 -1.04323 0.00000 0.00000 0.00014 0.00014 -1.04308 D36 0.01096 0.00000 0.00000 0.00027 0.00027 0.01123 D37 -2.95141 0.00000 0.00000 0.00015 0.00015 -2.95126 D38 -2.71671 0.00000 0.00000 0.00020 0.00020 -2.71651 D39 0.60411 0.00000 0.00000 0.00008 0.00008 0.60419 D40 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D41 2.96456 0.00000 0.00000 0.00011 0.00011 2.96467 D42 -2.96460 0.00000 0.00000 -0.00006 -0.00006 -2.96467 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.175383D-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(1,10) 2.1192 -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(4,7) 2.1193 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(7,15) 1.3819 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0989 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1008 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3818 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1018 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3975 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2811 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9913 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.1762 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0061 -DE/DX = 0.0 ! ! A5 A(3,1,10) 90.8636 -DE/DX = 0.0 ! ! A6 A(4,1,10) 109.938 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9921 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.008 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.9438 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2811 -DE/DX = 0.0 ! ! A11 A(5,4,7) 90.1788 -DE/DX = 0.0 ! ! A12 A(6,4,7) 90.8484 -DE/DX = 0.0 ! ! A13 A(4,7,8) 101.6383 -DE/DX = 0.0 ! ! A14 A(4,7,9) 88.8668 -DE/DX = 0.0 ! ! A15 A(4,7,15) 99.3403 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.7434 -DE/DX = 0.0 ! ! A17 A(8,7,15) 120.0004 -DE/DX = 0.0 ! ! A18 A(9,7,15) 121.2454 -DE/DX = 0.0 ! ! A19 A(1,10,11) 101.6396 -DE/DX = 0.0 ! ! A20 A(1,10,12) 88.8748 -DE/DX = 0.0 ! ! A21 A(1,10,13) 99.3366 -DE/DX = 0.0 ! ! A22 A(11,10,12) 114.7431 -DE/DX = 0.0 ! ! A23 A(11,10,13) 120.0004 -DE/DX = 0.0 ! ! A24 A(12,10,13) 121.2437 -DE/DX = 0.0 ! ! A25 A(10,13,14) 119.6461 -DE/DX = 0.0 ! ! A26 A(10,13,15) 121.181 -DE/DX = 0.0 ! ! A27 A(14,13,15) 118.3944 -DE/DX = 0.0 ! ! A28 A(7,15,13) 121.1838 -DE/DX = 0.0 ! ! A29 A(7,15,16) 119.6475 -DE/DX = 0.0 ! ! A30 A(13,15,16) 118.3906 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0228 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.4986 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -102.3365 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -154.5375 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.016 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 103.1489 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 102.2833 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -103.1952 -DE/DX = 0.0 ! ! D9 D(10,1,4,7) -0.0303 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -62.4818 -DE/DX = 0.0 ! ! D11 D(2,1,10,12) 52.566 -DE/DX = 0.0 ! ! D12 D(2,1,10,13) 174.067 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) 52.8054 -DE/DX = 0.0 ! ! D14 D(3,1,10,12) 167.8532 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) -70.6458 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 175.3194 -DE/DX = 0.0 ! ! D17 D(4,1,10,12) -69.6328 -DE/DX = 0.0 ! ! D18 D(4,1,10,13) 51.8682 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -175.2658 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 69.6879 -DE/DX = 0.0 ! ! D21 D(1,4,7,15) -51.8139 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 62.5321 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -52.5142 -DE/DX = 0.0 ! ! D24 D(5,4,7,15) -174.0159 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -52.755 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -167.8013 -DE/DX = 0.0 ! ! D27 D(6,4,7,15) 70.697 -DE/DX = 0.0 ! ! D28 D(4,7,15,13) 59.7608 -DE/DX = 0.0 ! ! D29 D(4,7,15,16) -109.9733 -DE/DX = 0.0 ! ! D30 D(8,7,15,13) 169.0925 -DE/DX = 0.0 ! ! D31 D(8,7,15,16) -0.6417 -DE/DX = 0.0 ! ! D32 D(9,7,15,13) -34.6178 -DE/DX = 0.0 ! ! D33 D(9,7,15,16) 155.648 -DE/DX = 0.0 ! ! D34 D(1,10,13,14) 109.9586 -DE/DX = 0.0 ! ! D35 D(1,10,13,15) -59.7726 -DE/DX = 0.0 ! ! D36 D(11,10,13,14) 0.6278 -DE/DX = 0.0 ! ! D37 D(11,10,13,15) -169.1033 -DE/DX = 0.0 ! ! D38 D(12,10,13,14) -155.656 -DE/DX = 0.0 ! ! D39 D(12,10,13,15) 34.6129 -DE/DX = 0.0 ! ! D40 D(10,13,15,7) -0.003 -DE/DX = 0.0 ! ! D41 D(10,13,15,16) 169.8567 -DE/DX = 0.0 ! ! D42 D(14,13,15,7) -169.8591 -DE/DX = 0.0 ! ! D43 D(14,13,15,16) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C6H10|DSB113|07-Mar-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,1.8701521498,1.4269091533,-1.3132151785|H,2.908 2920786,1.2182512973,-1.0145483564|H,1.4125985196,0.6780913164,-1.9758 729179|C,1.3970235412,2.726328103,-1.3072866636|H,2.0587184058,3.55117 11821,-1.003547855|H,0.5633565793,3.0110625001,-1.9654075621|C,0.19502 80961,3.0501696706,0.4078682414|H,-0.1721432554,4.0708158528,0.2317582 122|H,1.1020296993,2.9874859679,1.028440112|C,1.1635955037,0.392789411 6,0.3962329119|H,1.538806217,-0.6233896228,0.2114297168|H,1.8192768345 ,1.0197327632,1.0197105822|C,-0.1865702912,0.6626728768,0.2793500088|H ,-0.8830942622,-0.1477111903,0.010679048|C,-0.6651174207,1.9756487645, 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 19:14:59 2016.