Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6088. 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. 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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 25-Mar-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\ Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- ethene/cis-butadiene TS ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.23729 1.88098 -0.60973 H 0.23729 1.48408 -1.6331 H 0.23729 2.97631 -0.53782 C 0.23729 1.10257 0.47493 H 0.23729 1.56119 1.48058 C 0.23729 -0.3469 0.47493 H 0.23729 -0.80553 1.48058 C 0.23729 -1.12531 -0.60973 H 0.23729 -2.22064 -0.53782 H 0.23729 -0.72841 -1.6331 C 2.07028 -0.23987 -1.29581 H 2.11386 -0.76865 -0.33412 H 2.05261 -0.89567 -2.1767 C 2.04135 1.08276 -1.38603 H 2.05901 1.73855 -0.50514 H 1.99776 1.61153 -2.34772 Add virtual bond connecting atoms C11 and H10 Dist= 3.64D+00. Add virtual bond connecting atoms H12 and C8 Dist= 3.65D+00. Add virtual bond connecting atoms H13 and H10 Dist= 3.59D+00. Add virtual bond connecting atoms C14 and H2 Dist= 3.52D+00. Add virtual bond connecting atoms H15 and C1 Dist= 3.46D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.8303 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.8646 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4495 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3351 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(8,12) 1.9299 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.9267 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.9023 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.326 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9544 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1366 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 91.4407 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.909 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 94.2384 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 84.7328 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 87.3799 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 119.8193 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 125.6653 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.5154 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 114.5154 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 125.6653 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.8193 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.909 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 123.1366 calculate D2E/DX2 analytically ! ! A16 A(6,8,12) 77.0693 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 114.9544 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 100.0817 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 93.8027 calculate D2E/DX2 analytically ! ! A20 A(8,10,11) 85.8983 calculate D2E/DX2 analytically ! ! A21 A(8,10,13) 103.5697 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 93.9541 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 102.7232 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.546 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 122.727 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 122.727 calculate D2E/DX2 analytically ! ! A27 A(8,12,11) 85.7188 calculate D2E/DX2 analytically ! ! A28 A(2,14,11) 104.1707 calculate D2E/DX2 analytically ! ! A29 A(2,14,15) 89.6175 calculate D2E/DX2 analytically ! ! A30 A(2,14,16) 75.0466 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 122.727 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 122.727 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.546 calculate D2E/DX2 analytically ! ! A34 A(1,15,14) 89.1188 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) 104.4091 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -75.5909 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 9.0588 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,5) 91.7208 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,6) -88.2792 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,14) -15.4884 calculate D2E/DX2 analytically ! ! D11 D(3,1,15,14) -130.6422 calculate D2E/DX2 analytically ! ! D12 D(4,1,15,14) 107.6601 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,11) 108.5687 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) -15.2062 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -130.7866 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,12) 86.0654 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,12) -93.9346 calculate D2E/DX2 analytically ! ! D26 D(6,8,10,11) 72.5141 calculate D2E/DX2 analytically ! ! D27 D(6,8,10,13) 100.9891 calculate D2E/DX2 analytically ! ! D28 D(9,8,10,11) -107.4859 calculate D2E/DX2 analytically ! ! D29 D(9,8,10,13) -79.0109 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,11) -4.5164 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,13) 23.9586 calculate D2E/DX2 analytically ! ! D32 D(6,8,12,11) -115.2086 calculate D2E/DX2 analytically ! ! D33 D(9,8,12,11) 124.127 calculate D2E/DX2 analytically ! ! D34 D(10,8,12,11) 7.9417 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,12) 7.9547 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,14) -116.8775 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,8) -4.5153 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,8) -76.6461 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,8) 103.3539 calculate D2E/DX2 analytically ! ! D40 D(10,11,14,2) 4.3825 calculate D2E/DX2 analytically ! ! D41 D(10,11,14,15) 103.246 calculate D2E/DX2 analytically ! ! D42 D(10,11,14,16) -76.754 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,2) -98.8636 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,2) 81.1364 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D49 D(2,14,15,1) 9.0418 calculate D2E/DX2 analytically ! ! D50 D(11,14,15,1) -97.6201 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,1) 82.3799 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237293 1.880979 -0.609732 2 1 0 0.237293 1.484080 -1.633099 3 1 0 0.237293 2.976311 -0.537820 4 6 0 0.237293 1.102567 0.474929 5 1 0 0.237293 1.561195 1.480580 6 6 0 0.237293 -0.346897 0.474929 7 1 0 0.237293 -0.805525 1.480580 8 6 0 0.237293 -1.125309 -0.609732 9 1 0 0.237293 -2.220641 -0.537820 10 1 0 0.237293 -0.728410 -1.633099 11 6 0 2.070280 -0.239874 -1.295811 12 1 0 2.113862 -0.768647 -0.334121 13 1 0 2.052613 -0.895669 -2.176701 14 6 0 2.041345 1.082755 -1.386027 15 1 0 2.059013 1.738551 -0.505137 16 1 0 1.997764 1.611529 -2.347716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.097690 1.851051 0.000000 4 C 1.335071 2.142273 2.129924 0.000000 5 H 2.114631 3.114634 2.465054 1.105293 0.000000 6 C 2.477886 2.792178 3.474100 1.449464 2.156884 7 H 3.403925 3.864879 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102250 2.477886 3.403925 9 H 4.102250 3.863236 5.196952 3.474100 4.286750 10 H 2.802890 2.212490 3.863236 2.792178 3.864879 11 C 2.885925 2.538823 3.778655 2.880540 3.783125 12 H 3.258525 3.206810 4.193771 2.770833 3.498974 13 H 3.668862 3.042054 4.579688 3.784108 4.765215 14 C 2.120000 1.864594 2.749475 2.591941 3.420665 15 H 1.830270 2.157711 2.202676 2.164178 2.700591 16 H 2.488464 1.904253 2.870124 3.365357 4.213982 6 7 8 9 10 6 C 0.000000 7 H 1.105293 0.000000 8 C 1.335071 2.114631 0.000000 9 H 2.129924 2.465054 1.097690 0.000000 10 H 2.142273 3.114634 1.097638 1.851051 0.000000 11 C 2.550846 3.374633 2.148148 2.803182 1.926726 12 H 2.086611 2.610749 1.929943 2.381447 2.282645 13 H 3.260012 4.084020 2.409048 2.781523 1.902331 14 C 2.960012 3.877840 2.955129 3.858301 2.568262 15 H 2.937394 3.705949 3.395776 4.358317 3.267546 16 H 3.860313 4.857701 3.689191 4.589173 3.014175 11 12 13 14 15 11 C 0.000000 12 H 1.098338 0.000000 13 H 1.098338 1.847968 0.000000 14 C 1.326018 2.130600 2.130600 0.000000 15 H 2.130600 2.513622 3.119821 1.098338 0.000000 16 H 2.130600 3.119821 2.513622 1.098338 1.847968 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 1.359706 -0.721254 0.501265 2 1 0 1.153126 0.090356 1.210788 3 1 0 2.411554 -1.029924 0.444160 4 6 0 0.413399 -1.298803 -0.242613 5 1 0 0.683068 -2.112535 -0.940319 6 6 0 -0.995179 -0.957107 -0.232772 7 1 0 -1.616893 -1.554605 -0.924250 8 6 0 -1.561782 -0.012553 0.521676 9 1 0 -2.638805 0.195203 0.479444 10 1 0 -0.996956 0.611928 1.225810 11 6 0 -0.291516 1.492593 -0.335938 12 1 0 -0.966814 0.971781 -1.028091 13 1 0 -0.777421 2.253387 0.289711 14 6 0 1.005022 1.224642 -0.261683 15 1 0 1.490927 0.463848 -0.887332 16 1 0 1.680319 1.745454 0.430470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388003 4.1761136 2.4816585 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1799566888 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) = 0.172588916446 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0080 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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.58D-03 Max=2.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.72D-04 Max=4.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.33D-05 Max=6.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.28D-05 Max=9.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.77D-06 Max=9.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.81D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.47D-08 Max=2.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.69D-09 Max=3.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40679 -1.17394 -1.15660 -0.88515 -0.81298 Alpha occ. eigenvalues -- -0.68351 -0.62333 -0.59876 -0.55636 -0.51705 Alpha occ. eigenvalues -- -0.51470 -0.45956 -0.44988 -0.42872 -0.42513 Alpha occ. eigenvalues -- -0.33587 -0.32423 Alpha virt. eigenvalues -- 0.01996 0.05219 0.09687 0.14437 0.14527 Alpha virt. eigenvalues -- 0.15105 0.15762 0.16419 0.16618 0.18604 Alpha virt. eigenvalues -- 0.18810 0.19063 0.20691 0.20751 0.21215 Alpha virt. eigenvalues -- 0.21789 0.22068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.180755 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870136 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886800 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174742 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158353 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.880368 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.190806 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886836 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.873099 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244205 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868072 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.893980 0.000000 0.000000 0.000000 14 C 0.000000 4.249061 0.000000 0.000000 15 H 0.000000 0.000000 0.866311 0.000000 16 H 0.000000 0.000000 0.000000 0.896307 Mulliken charges: 1 1 C -0.180755 2 H 0.129864 3 H 0.113200 4 C -0.174742 5 H 0.119832 6 C -0.158353 7 H 0.119632 8 C -0.190806 9 H 0.113164 10 H 0.126901 11 C -0.244205 12 H 0.131928 13 H 0.106020 14 C -0.249061 15 H 0.133689 16 H 0.103693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062309 4 C -0.054911 6 C -0.038721 8 C 0.049259 11 C -0.006257 14 C -0.011680 APT charges: 1 1 C -0.180755 2 H 0.129864 3 H 0.113200 4 C -0.174742 5 H 0.119832 6 C -0.158353 7 H 0.119632 8 C -0.190806 9 H 0.113164 10 H 0.126901 11 C -0.244205 12 H 0.131928 13 H 0.106020 14 C -0.249061 15 H 0.133689 16 H 0.103693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062309 4 C -0.054911 6 C -0.038721 8 C 0.049259 11 C -0.006257 14 C -0.011680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0467 Y= 0.0603 Z= 0.2962 Tot= 0.3059 N-N= 1.441799566888D+02 E-N=-2.438326110218D+02 KE=-2.147700415958D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.380 -4.878 38.557 3.925 14.164 24.424 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 -0.044783768 0.020188005 0.005472370 2 1 -0.028793619 0.002833521 -0.006679687 3 1 -0.000632370 0.001700989 0.000192674 4 6 -0.022989537 -0.020815579 0.026810291 5 1 0.000065719 -0.000143837 -0.000237416 6 6 -0.025162764 0.019964858 0.025714623 7 1 0.000136472 0.000095225 -0.000075809 8 6 -0.042093699 -0.021093183 0.001540516 9 1 0.000545189 -0.000896918 0.000063540 10 1 -0.025099059 -0.003281954 -0.005638390 11 6 0.051158243 -0.008116023 -0.016515741 12 1 0.033912776 -0.000922003 0.000134652 13 1 0.009105129 -0.000240846 -0.004557243 14 6 0.051348974 0.006081304 -0.022213690 15 1 0.036017692 0.004673845 0.000460890 16 1 0.007264621 -0.000027404 -0.004471579 ------------------------------------------------------------------- Cartesian Forces: Max 0.051348974 RMS 0.019559945 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055796808 RMS 0.012171828 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00618 0.00785 0.01033 0.01322 0.01402 Eigenvalues --- 0.01577 0.01666 0.01733 0.01952 0.02117 Eigenvalues --- 0.02139 0.02187 0.02630 0.03059 0.03460 Eigenvalues --- 0.03694 0.05284 0.05672 0.06267 0.07072 Eigenvalues --- 0.07453 0.08443 0.09051 0.09367 0.11838 Eigenvalues --- 0.12193 0.12202 0.15304 0.28172 0.28367 Eigenvalues --- 0.30728 0.33275 0.34267 0.35081 0.35943 Eigenvalues --- 0.36603 0.37077 0.37468 0.45318 0.71184 Eigenvalues --- 0.74138 0.83420 Eigenvectors required to have negative eigenvalues: R14 D26 A21 D16 D27 1 0.26157 0.25491 -0.25462 -0.25153 0.23338 D25 A19 D21 R13 A18 1 0.23328 0.21550 -0.20856 0.20402 -0.20323 RFO step: Lambda0=6.187437712D-03 Lambda=-7.14735704D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.021 Iteration 1 RMS(Cart)= 0.03995096 RMS(Int)= 0.00218436 Iteration 2 RMS(Cart)= 0.00206371 RMS(Int)= 0.00107891 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00107890 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07423 0.01660 0.00000 -0.00129 -0.00158 2.07266 R2 2.07433 0.00171 0.00000 -0.00032 -0.00032 2.07401 R3 2.52292 0.02882 0.00000 0.00647 0.00658 2.52950 R4 3.45871 0.05580 0.00000 0.02172 0.02244 3.48115 R5 3.52357 0.03771 0.00000 0.00458 0.00407 3.52764 R6 2.08870 -0.00028 0.00000 -0.00108 -0.00108 2.08762 R7 2.73909 -0.00671 0.00000 -0.00906 -0.00930 2.72979 R8 2.08870 -0.00011 0.00000 -0.00159 -0.00159 2.08711 R9 2.52292 0.02969 0.00000 0.00874 0.00837 2.53128 R10 2.07433 0.00090 0.00000 -0.00196 -0.00196 2.07237 R11 2.07423 0.01812 0.00000 -0.00897 -0.00845 2.06579 R12 3.64706 0.04780 0.00000 0.01318 0.01240 3.65946 R13 3.64098 0.02634 0.00000 0.10231 0.10264 3.74362 R14 3.59489 0.01887 0.00000 0.12883 0.12929 3.72418 R15 2.07556 0.01210 0.00000 -0.00420 -0.00505 2.07051 R16 2.07556 -0.00428 0.00000 0.00111 0.00107 2.07663 R17 2.50581 0.02131 0.00000 0.00810 0.00832 2.51413 R18 2.07556 0.01742 0.00000 -0.00476 -0.00411 2.07145 R19 2.07556 0.00361 0.00000 0.00140 0.00140 2.07695 A1 2.00633 -0.00002 0.00000 0.00302 0.00314 2.00947 A2 2.14914 0.00105 0.00000 -0.00165 -0.00249 2.14665 A3 1.59594 -0.01667 0.00000 0.03106 0.03045 1.62639 A4 2.12771 -0.00103 0.00000 -0.00137 -0.00117 2.12655 A5 1.64477 0.00087 0.00000 -0.01247 -0.01245 1.63232 A6 1.47887 0.02038 0.00000 0.00992 0.01119 1.49006 A7 1.52507 0.01645 0.00000 -0.02936 -0.02876 1.49631 A8 2.09124 0.00071 0.00000 0.00210 0.00262 2.09386 A9 2.19327 -0.00136 0.00000 -0.00972 -0.01106 2.18221 A10 1.99867 0.00065 0.00000 0.00762 0.00807 2.00674 A11 1.99867 -0.00058 0.00000 0.00968 0.01005 2.00872 A12 2.19327 0.00104 0.00000 -0.01465 -0.01688 2.17639 A13 2.09124 -0.00046 0.00000 0.00497 0.00525 2.09649 A14 2.12771 -0.00238 0.00000 0.00913 0.00937 2.13708 A15 2.14914 0.00340 0.00000 -0.03252 -0.03640 2.11274 A16 1.34511 0.02167 0.00000 0.02234 0.02477 1.36989 A17 2.00633 -0.00102 0.00000 0.02339 0.02630 2.03263 A18 1.74675 -0.00009 0.00000 -0.09765 -0.09920 1.64756 A19 1.63717 -0.01776 0.00000 0.10181 0.10400 1.74116 A20 1.49921 0.01540 0.00000 -0.09516 -0.09650 1.40270 A21 1.80763 0.01346 0.00000 -0.12102 -0.12047 1.68716 A22 1.63981 -0.00518 0.00000 0.05574 0.05521 1.69502 A23 1.79286 -0.00089 0.00000 -0.05116 -0.05072 1.74214 A24 1.99921 -0.00122 0.00000 0.00792 0.00723 2.00644 A25 2.14199 -0.00080 0.00000 0.00171 0.00230 2.14429 A26 2.14199 0.00202 0.00000 -0.00963 -0.00982 2.13217 A27 1.49607 0.00690 0.00000 -0.05488 -0.05659 1.43949 A28 1.81812 -0.00337 0.00000 -0.00208 -0.00220 1.81592 A29 1.56412 -0.00764 0.00000 0.03964 0.03959 1.60371 A30 1.30981 0.00720 0.00000 -0.00783 -0.00814 1.30167 A31 2.14199 -0.00163 0.00000 0.00962 0.00888 2.15087 A32 2.14199 0.00109 0.00000 -0.00855 -0.00836 2.13363 A33 1.99921 0.00054 0.00000 -0.00107 -0.00111 1.99810 A34 1.55542 0.00762 0.00000 -0.03705 -0.03716 1.51825 D1 1.82228 -0.00692 0.00000 -0.00717 -0.00714 1.81514 D2 -1.31931 -0.01347 0.00000 -0.04037 -0.04119 -1.36050 D3 0.15811 -0.00005 0.00000 -0.00818 -0.00803 0.15008 D4 3.14159 0.00184 0.00000 0.06025 0.06118 -3.08041 D5 0.00000 0.00525 0.00000 0.09106 0.09181 0.09181 D6 0.00000 -0.00515 0.00000 0.02478 0.02489 0.02489 D7 3.14159 -0.00175 0.00000 0.05559 0.05552 -3.08607 D8 1.60083 0.00859 0.00000 0.01630 0.01722 1.61805 D9 -1.54076 0.01200 0.00000 0.04711 0.04785 -1.49291 D10 -0.27032 -0.00074 0.00000 0.01343 0.01323 -0.25709 D11 -2.28014 0.00079 0.00000 0.00826 0.00817 -2.27197 D12 1.87902 0.00127 0.00000 0.00856 0.00830 1.88732 D13 1.89488 -0.00669 0.00000 0.03346 0.03298 1.92786 D14 -0.26540 -0.00215 0.00000 0.01189 0.01167 -0.25373 D15 -2.28266 -0.00403 0.00000 0.02382 0.02354 -2.25912 D16 3.14159 -0.00212 0.00000 -0.12084 -0.12003 3.02156 D17 0.00000 0.00127 0.00000 -0.06097 -0.05949 -0.05949 D18 0.00000 0.00113 0.00000 -0.09146 -0.09076 -0.09076 D19 3.14159 0.00452 0.00000 -0.03159 -0.03022 3.11137 D20 3.14159 0.00251 0.00000 -0.05598 -0.05684 3.08475 D21 0.00000 -0.00284 0.00000 -0.10006 -0.09952 -0.09952 D22 1.50212 -0.01102 0.00000 0.04862 0.04858 1.55070 D23 0.00000 0.00606 0.00000 0.00681 0.00655 0.00655 D24 3.14159 0.00072 0.00000 -0.03727 -0.03613 3.10547 D25 -1.63947 -0.00746 0.00000 0.11141 0.11197 -1.52750 D26 1.26561 0.01203 0.00000 0.12325 0.11950 1.38511 D27 1.76259 0.00788 0.00000 0.11238 0.11085 1.87344 D28 -1.87598 0.00703 0.00000 0.08198 0.07927 -1.79671 D29 -1.37900 0.00288 0.00000 0.07111 0.07062 -1.30838 D30 -0.07883 -0.00200 0.00000 0.02720 0.02632 -0.05251 D31 0.41816 -0.00616 0.00000 0.01633 0.01767 0.43583 D32 -2.01077 -0.00225 0.00000 0.01431 0.01193 -1.99884 D33 2.16643 -0.00135 0.00000 -0.01242 -0.01557 2.15086 D34 0.13861 0.00382 0.00000 -0.04421 -0.04410 0.09450 D35 0.13883 0.00468 0.00000 -0.04773 -0.04658 0.09225 D36 -2.03990 0.00740 0.00000 -0.05520 -0.05310 -2.09300 D37 -0.07881 -0.00234 0.00000 0.02782 0.02707 -0.05174 D38 -1.33773 0.00104 0.00000 -0.02080 -0.02120 -1.35892 D39 1.80387 -0.00726 0.00000 0.00469 0.00442 1.80828 D40 0.07649 0.00365 0.00000 -0.03471 -0.03552 0.04096 D41 1.80198 -0.00874 0.00000 0.01646 0.01571 1.81769 D42 -1.33961 -0.00308 0.00000 -0.02272 -0.02320 -1.36281 D43 -1.72550 0.01106 0.00000 -0.06848 -0.06887 -1.79437 D44 0.00000 -0.00133 0.00000 -0.01731 -0.01764 -0.01764 D45 3.14159 0.00432 0.00000 -0.05649 -0.05655 3.08505 D46 1.41610 0.00209 0.00000 -0.04091 -0.04144 1.37466 D47 3.14159 -0.01030 0.00000 0.01026 0.00979 -3.13180 D48 0.00000 -0.00465 0.00000 -0.02892 -0.02911 -0.02911 D49 0.15781 0.00007 0.00000 -0.00818 -0.00801 0.14980 D50 -1.70379 0.00954 0.00000 -0.03397 -0.03436 -1.73816 D51 1.43780 0.00431 0.00000 0.00227 0.00179 1.43959 Item Value Threshold Converged? Maximum Force 0.055797 0.000450 NO RMS Force 0.012172 0.000300 NO Maximum Displacement 0.175541 0.001800 NO RMS Displacement 0.040637 0.001200 NO Predicted change in Energy=-6.516189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246756 1.875310 -0.623168 2 1 0 0.229052 1.464787 -1.640093 3 1 0 0.269431 2.970950 -0.563086 4 6 0 0.203197 1.108679 0.473238 5 1 0 0.165365 1.577121 1.473010 6 6 0 0.236958 -0.335466 0.477148 7 1 0 0.311721 -0.799500 1.476596 8 6 0 0.251128 -1.100830 -0.622065 9 1 0 0.329414 -2.193757 -0.577037 10 1 0 0.144401 -0.660703 -1.617010 11 6 0 2.056600 -0.265160 -1.283004 12 1 0 2.142874 -0.804416 -0.333138 13 1 0 2.018337 -0.903376 -2.176765 14 6 0 2.030255 1.062807 -1.359342 15 1 0 2.076451 1.716154 -0.480377 16 1 0 1.995869 1.594394 -2.320697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096804 0.000000 3 H 1.097520 1.852053 0.000000 4 C 1.338555 2.143280 2.132231 0.000000 5 H 2.118846 3.115780 2.469672 1.104723 0.000000 6 C 2.469478 2.779151 3.466342 1.444544 2.157511 7 H 3.401153 3.853256 4.287001 2.158622 2.381126 8 C 2.976144 2.760301 4.072248 2.466560 3.401194 9 H 4.070168 3.811181 5.165074 3.467721 4.295245 10 H 2.725722 2.127300 3.783555 2.739216 3.815301 11 C 2.879676 2.541684 3.766253 2.899470 3.816593 12 H 3.295499 3.243474 4.220906 2.841218 3.583913 13 H 3.643249 3.016248 4.546760 3.790200 4.786150 14 C 2.093558 1.866746 2.715794 2.588165 3.429950 15 H 1.842147 2.195679 2.201517 2.188034 2.736293 16 H 2.453552 1.897805 2.822179 3.354947 4.212275 6 7 8 9 10 6 C 0.000000 7 H 1.104452 0.000000 8 C 1.339498 2.121050 0.000000 9 H 2.138481 2.482273 1.096651 0.000000 10 H 2.121284 3.101235 1.093168 1.861727 0.000000 11 C 2.532623 3.308401 2.096405 2.683477 1.981041 12 H 2.123439 2.574546 1.936503 2.297476 2.379680 13 H 3.246396 4.033656 2.362013 2.660202 1.970750 14 C 2.922974 3.803169 2.896584 3.756337 2.567747 15 H 2.917145 3.643149 3.359655 4.283560 3.267140 16 H 3.827018 4.794426 3.632314 4.490825 3.001429 11 12 13 14 15 11 C 0.000000 12 H 1.095667 0.000000 13 H 1.098905 1.850476 0.000000 14 C 1.330420 2.133611 2.129365 0.000000 15 H 2.137805 2.525740 3.121385 1.096164 0.000000 16 H 2.130360 3.118699 2.502014 1.099077 1.846103 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 1.474890 -0.422063 0.488567 2 1 0 1.105096 0.315078 1.211653 3 1 0 2.567481 -0.494349 0.413934 4 6 0 0.664412 -1.210856 -0.227435 5 1 0 1.091797 -1.976449 -0.899464 6 6 0 -0.777936 -1.131384 -0.232516 7 1 0 -1.280184 -1.780753 -0.971352 8 6 0 -1.498396 -0.298415 0.529951 9 1 0 -2.590733 -0.232071 0.458936 10 1 0 -1.020764 0.326556 1.289093 11 6 0 -0.605905 1.393598 -0.327643 12 1 0 -1.181123 0.790989 -1.039311 13 1 0 -1.208454 2.037061 0.328468 14 6 0 0.723398 1.376182 -0.275999 15 1 0 1.341793 0.748253 -0.927819 16 1 0 1.292311 2.023303 0.406308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3385964 4.2714076 2.5181179 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5116187774 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994999 0.000976 -0.004428 -0.099778 Ang= 11.46 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) = 0.171922353441 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 -0.044501763 0.019454731 0.004517883 2 1 -0.028213172 0.003413250 -0.007433885 3 1 -0.000904787 0.001689621 0.000060255 4 6 -0.022445985 -0.020413577 0.026148647 5 1 0.000847975 -0.000061185 -0.000242802 6 6 -0.022871983 0.019130530 0.027189901 7 1 -0.000968279 0.000099494 0.000010361 8 6 -0.041697537 -0.017213694 0.003053112 9 1 -0.000826461 -0.001067093 -0.000247794 10 1 -0.023285652 -0.004481629 -0.009002297 11 6 0.048040154 -0.009245068 -0.017041661 12 1 0.033613875 -0.001810592 0.001057935 13 1 0.009059388 -0.000390893 -0.004244575 14 6 0.051345770 0.007067574 -0.021530476 15 1 0.035804046 0.003988799 0.002088537 16 1 0.007004411 -0.000160268 -0.004383142 ------------------------------------------------------------------- Cartesian Forces: Max 0.051345770 RMS 0.019153176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054291567 RMS 0.011979814 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00517 0.00809 0.01039 0.01331 0.01402 Eigenvalues --- 0.01581 0.01668 0.01734 0.01955 0.02119 Eigenvalues --- 0.02138 0.02191 0.02632 0.03054 0.03459 Eigenvalues --- 0.03691 0.05278 0.05663 0.06258 0.07063 Eigenvalues --- 0.07449 0.08426 0.09046 0.09350 0.11815 Eigenvalues --- 0.12173 0.12196 0.15284 0.28109 0.28338 Eigenvalues --- 0.30712 0.33272 0.34259 0.35075 0.35938 Eigenvalues --- 0.36602 0.37067 0.37465 0.45308 0.71161 Eigenvalues --- 0.74108 0.83414 Eigenvectors required to have negative eigenvalues: D21 A21 R14 D26 A19 1 0.26819 0.25454 -0.24040 -0.23812 -0.23445 D5 D27 A20 D25 D16 1 -0.22870 -0.22505 0.21947 -0.18416 0.17293 RFO step: Lambda0=8.751779776D-03 Lambda=-6.92988395D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.02917689 RMS(Int)= 0.00112834 Iteration 2 RMS(Cart)= 0.00108053 RMS(Int)= 0.00057152 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00057152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07266 0.01635 0.00000 0.00027 0.00017 2.07283 R2 2.07401 0.00167 0.00000 -0.00042 -0.00042 2.07359 R3 2.52950 0.02908 0.00000 0.01013 0.01016 2.53966 R4 3.48115 0.05429 0.00000 0.09257 0.09257 3.57372 R5 3.52764 0.03704 0.00000 0.08333 0.08334 3.61098 R6 2.08762 -0.00027 0.00000 -0.00125 -0.00125 2.08637 R7 2.72979 -0.00659 0.00000 -0.01195 -0.01202 2.71778 R8 2.08711 -0.00010 0.00000 -0.00135 -0.00135 2.08576 R9 2.53128 0.03053 0.00000 0.01196 0.01185 2.54313 R10 2.07237 0.00099 0.00000 -0.00085 -0.00085 2.07152 R11 2.06579 0.01708 0.00000 -0.00270 -0.00266 2.06313 R12 3.65946 0.04655 0.00000 0.08457 0.08417 3.74363 R13 3.74362 0.02606 0.00000 0.11456 0.11509 3.85872 R14 3.72418 0.01795 0.00000 0.12689 0.12692 3.85110 R15 2.07051 0.01238 0.00000 -0.00296 -0.00314 2.06737 R16 2.07663 -0.00391 0.00000 0.00012 -0.00003 2.07660 R17 2.51413 0.02165 0.00000 0.01147 0.01153 2.52566 R18 2.07145 0.01670 0.00000 -0.00226 -0.00212 2.06933 R19 2.07695 0.00354 0.00000 0.00119 0.00119 2.07814 A1 2.00947 -0.00010 0.00000 0.00752 0.00787 2.01734 A2 2.14665 0.00100 0.00000 -0.00807 -0.00938 2.13727 A3 1.62639 -0.01622 0.00000 0.03499 0.03493 1.66132 A4 2.12655 -0.00110 0.00000 -0.00068 -0.00049 2.12606 A5 1.63232 0.00092 0.00000 -0.03086 -0.03112 1.60120 A6 1.49006 0.01970 0.00000 0.02921 0.03008 1.52013 A7 1.49631 0.01576 0.00000 -0.03383 -0.03385 1.46246 A8 2.09386 0.00049 0.00000 0.00153 0.00175 2.09561 A9 2.18221 -0.00098 0.00000 -0.01094 -0.01187 2.17034 A10 2.00674 0.00042 0.00000 0.00851 0.00868 2.01543 A11 2.00872 -0.00080 0.00000 0.00846 0.00857 2.01729 A12 2.17639 0.00123 0.00000 -0.01206 -0.01336 2.16303 A13 2.09649 -0.00057 0.00000 0.00092 0.00096 2.09746 A14 2.13708 -0.00176 0.00000 0.00186 0.00215 2.13924 A15 2.11274 0.00317 0.00000 -0.02119 -0.02383 2.08891 A16 1.36989 0.02084 0.00000 0.03873 0.03998 1.40986 A17 2.03263 -0.00158 0.00000 0.01741 0.01853 2.05115 A18 1.64756 0.00069 0.00000 -0.06385 -0.06468 1.58288 A19 1.74116 -0.01806 0.00000 0.06920 0.07014 1.81130 A20 1.40270 0.01540 0.00000 -0.06541 -0.06613 1.33657 A21 1.68716 0.01388 0.00000 -0.08155 -0.08109 1.60607 A22 1.69502 -0.00490 0.00000 0.05157 0.05136 1.74637 A23 1.74214 -0.00011 0.00000 -0.03481 -0.03418 1.70796 A24 2.00644 -0.00071 0.00000 0.00739 0.00707 2.01351 A25 2.14429 -0.00144 0.00000 0.00143 0.00142 2.14571 A26 2.13217 0.00233 0.00000 -0.00960 -0.00980 2.12237 A27 1.43949 0.00708 0.00000 -0.05261 -0.05307 1.38641 A28 1.81592 -0.00320 0.00000 -0.01127 -0.01117 1.80475 A29 1.60371 -0.00743 0.00000 0.03983 0.03982 1.64354 A30 1.30167 0.00718 0.00000 0.00223 0.00206 1.30373 A31 2.15087 -0.00168 0.00000 0.00702 0.00655 2.15742 A32 2.13363 0.00125 0.00000 -0.00766 -0.00755 2.12608 A33 1.99810 0.00059 0.00000 -0.00056 -0.00081 1.99729 A34 1.51825 0.00762 0.00000 -0.03791 -0.03794 1.48031 D1 1.81514 -0.00673 0.00000 -0.02453 -0.02435 1.79079 D2 -1.36050 -0.01302 0.00000 -0.06507 -0.06515 -1.42565 D3 0.15008 -0.00001 0.00000 -0.00773 -0.00747 0.14261 D4 -3.08041 0.00160 0.00000 0.04999 0.05017 -3.03024 D5 0.09181 0.00454 0.00000 0.08720 0.08716 0.17897 D6 0.02489 -0.00508 0.00000 0.00694 0.00701 0.03190 D7 -3.08607 -0.00214 0.00000 0.04415 0.04400 -3.04208 D8 1.61805 0.00828 0.00000 -0.01132 -0.01099 1.60706 D9 -1.49291 0.01122 0.00000 0.02589 0.02600 -1.46691 D10 -0.25709 -0.00084 0.00000 0.00708 0.00692 -0.25017 D11 -2.27197 0.00071 0.00000 -0.00099 -0.00080 -2.27277 D12 1.88732 0.00142 0.00000 -0.00272 -0.00224 1.88508 D13 1.92786 -0.00701 0.00000 0.02429 0.02382 1.95168 D14 -0.25373 -0.00212 0.00000 0.00624 0.00611 -0.24762 D15 -2.25912 -0.00422 0.00000 0.01853 0.01815 -2.24096 D16 3.02156 -0.00086 0.00000 -0.06364 -0.06331 2.95825 D17 -0.05949 0.00186 0.00000 -0.01255 -0.01206 -0.07155 D18 -0.09076 0.00196 0.00000 -0.02799 -0.02776 -0.11852 D19 3.11137 0.00467 0.00000 0.02310 0.02348 3.13486 D20 3.08475 0.00351 0.00000 -0.04522 -0.04528 3.03947 D21 -0.09952 -0.00162 0.00000 -0.10027 -0.09960 -0.19913 D22 1.55070 -0.01114 0.00000 0.00730 0.00727 1.55797 D23 0.00655 0.00635 0.00000 0.00805 0.00798 0.01454 D24 3.10547 0.00122 0.00000 -0.04700 -0.04634 3.05912 D25 -1.52750 -0.00829 0.00000 0.06058 0.06053 -1.46697 D26 1.38511 0.01184 0.00000 0.09902 0.09760 1.48271 D27 1.87344 0.00727 0.00000 0.08757 0.08736 1.96081 D28 -1.79671 0.00700 0.00000 0.04683 0.04566 -1.75105 D29 -1.30838 0.00243 0.00000 0.03539 0.03542 -1.27295 D30 -0.05251 -0.00229 0.00000 0.01519 0.01455 -0.03796 D31 0.43583 -0.00686 0.00000 0.00375 0.00431 0.44014 D32 -1.99884 -0.00300 0.00000 0.00319 0.00119 -1.99764 D33 2.15086 -0.00029 0.00000 -0.00953 -0.01064 2.14021 D34 0.09450 0.00439 0.00000 -0.02476 -0.02436 0.07014 D35 0.09225 0.00489 0.00000 -0.02498 -0.02442 0.06784 D36 -2.09300 0.00790 0.00000 -0.03238 -0.03112 -2.12412 D37 -0.05174 -0.00259 0.00000 0.01546 0.01477 -0.03697 D38 -1.35892 0.00128 0.00000 -0.02425 -0.02451 -1.38344 D39 1.80828 -0.00668 0.00000 0.00966 0.00977 1.81805 D40 0.04096 0.00432 0.00000 -0.01206 -0.01219 0.02877 D41 1.81769 -0.00800 0.00000 0.03268 0.03261 1.85030 D42 -1.36281 -0.00251 0.00000 -0.00685 -0.00695 -1.36976 D43 -1.79437 0.01099 0.00000 -0.05170 -0.05187 -1.84624 D44 -0.01764 -0.00133 0.00000 -0.00695 -0.00707 -0.02471 D45 3.08505 0.00416 0.00000 -0.04649 -0.04663 3.03841 D46 1.37466 0.00252 0.00000 -0.01564 -0.01575 1.35891 D47 -3.13180 -0.00980 0.00000 0.02910 0.02905 -3.10275 D48 -0.02911 -0.00431 0.00000 -0.01043 -0.01051 -0.03963 D49 0.14980 0.00018 0.00000 -0.00771 -0.00742 0.14239 D50 -1.73816 0.00972 0.00000 -0.02360 -0.02395 -1.76211 D51 1.43959 0.00460 0.00000 0.01330 0.01312 1.45272 Item Value Threshold Converged? Maximum Force 0.054292 0.000450 NO RMS Force 0.011980 0.000300 NO Maximum Displacement 0.126631 0.001800 NO RMS Displacement 0.029659 0.001200 NO Predicted change in Energy=-1.299491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245681 1.867655 -0.625093 2 1 0 0.187506 1.443281 -1.634893 3 1 0 0.299379 2.962422 -0.573528 4 6 0 0.166647 1.109290 0.481605 5 1 0 0.123858 1.585605 1.476714 6 6 0 0.211722 -0.328185 0.485274 7 1 0 0.316598 -0.799201 1.477936 8 6 0 0.259014 -1.081141 -0.629138 9 1 0 0.386848 -2.169497 -0.600975 10 1 0 0.077391 -0.619506 -1.601685 11 6 0 2.065064 -0.280222 -1.279836 12 1 0 2.201387 -0.821382 -0.338875 13 1 0 2.010081 -0.907873 -2.180164 14 6 0 2.036977 1.053979 -1.353404 15 1 0 2.124874 1.711107 -0.481869 16 1 0 1.994783 1.580664 -2.317860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096893 0.000000 3 H 1.097295 1.856557 0.000000 4 C 1.343930 2.142791 2.136591 0.000000 5 H 2.124144 3.115511 2.475869 1.104060 0.000000 6 C 2.460850 2.762930 3.457866 1.438186 2.157143 7 H 3.397040 3.838632 4.284694 2.158123 2.392582 8 C 2.948829 2.718338 4.044146 2.457696 3.400649 9 H 4.039692 3.763096 5.132738 3.459901 4.299622 10 H 2.677316 2.065990 3.733175 2.708653 3.786979 11 C 2.890021 2.573277 3.759156 2.938947 3.853331 12 H 3.337309 3.296070 4.241447 2.922473 3.661431 13 H 3.637981 3.024405 4.526252 3.814736 4.811239 14 C 2.097915 1.910847 2.696221 2.620773 3.457198 15 H 1.891133 2.270372 2.215089 2.263872 2.802831 16 H 2.450955 1.936896 2.797560 3.376578 4.230742 6 7 8 9 10 6 C 0.000000 7 H 1.103736 0.000000 8 C 1.345768 2.126632 0.000000 9 H 2.145002 2.490887 1.096200 0.000000 10 H 2.111471 3.094119 1.091761 1.870737 0.000000 11 C 2.559842 3.306324 2.080071 2.616605 2.041946 12 H 2.209351 2.617962 1.981045 2.275667 2.479275 13 H 3.267214 4.032541 2.345622 2.592377 2.037912 14 C 2.936437 3.796111 2.871315 3.698631 2.588855 15 H 2.958754 3.662286 3.361512 4.253705 3.298170 16 H 3.831523 4.784154 3.598594 4.426833 3.005003 11 12 13 14 15 11 C 0.000000 12 H 1.094005 0.000000 13 H 1.098889 1.853220 0.000000 14 C 1.336523 2.138522 2.129111 0.000000 15 H 2.146094 2.537676 3.123529 1.095042 0.000000 16 H 2.131978 3.119117 2.492390 1.099706 1.845211 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 1.519571 -0.171006 0.478658 2 1 0 1.027248 0.452566 1.234932 3 1 0 2.603799 -0.032119 0.382660 4 6 0 0.860345 -1.107878 -0.224078 5 1 0 1.413394 -1.784339 -0.898974 6 6 0 -0.569658 -1.260943 -0.230524 7 1 0 -0.971467 -1.953166 -0.990531 8 6 0 -1.406681 -0.531559 0.530057 9 1 0 -2.497030 -0.600619 0.440479 10 1 0 -1.004776 0.092058 1.331003 11 6 0 -0.847146 1.282215 -0.320730 12 1 0 -1.325705 0.639631 -1.065655 13 1 0 -1.533012 1.804526 0.360692 14 6 0 0.473335 1.483653 -0.275491 15 1 0 1.182860 1.008309 -0.960865 16 1 0 0.926099 2.206262 0.418912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3251416 4.2573282 2.5118783 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3058836544 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996451 -0.002104 -0.002407 -0.084116 Ang= -9.66 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) = 0.158892674579 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040361752 0.014884046 0.004592413 2 1 -0.024583179 0.004129089 -0.006585877 3 1 -0.001019112 0.001335009 -0.000150397 4 6 -0.017515066 -0.015937794 0.020852564 5 1 0.000955762 0.000061015 -0.000192672 6 6 -0.016478472 0.014473369 0.022253149 7 1 -0.001633499 0.000010787 0.000144981 8 6 -0.037889273 -0.011622340 0.005270332 9 1 -0.001812511 -0.001051614 -0.000509213 10 1 -0.019821852 -0.005488880 -0.010022517 11 6 0.040207809 -0.006842473 -0.014431640 12 1 0.029279783 -0.001640913 0.001815135 13 1 0.008273747 -0.000681387 -0.003870696 14 6 0.045566889 0.006150985 -0.018263332 15 1 0.031271516 0.002553091 0.002617933 16 1 0.005559210 -0.000331990 -0.003520163 ------------------------------------------------------------------- Cartesian Forces: Max 0.045566889 RMS 0.016420727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046651302 RMS 0.010138132 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00324 0.00811 0.01043 0.01337 0.01400 Eigenvalues --- 0.01583 0.01663 0.01739 0.01954 0.02113 Eigenvalues --- 0.02135 0.02197 0.02641 0.03038 0.03466 Eigenvalues --- 0.03687 0.05252 0.05645 0.06226 0.07036 Eigenvalues --- 0.07435 0.08388 0.09106 0.09313 0.11794 Eigenvalues --- 0.12123 0.12192 0.15246 0.27959 0.28277 Eigenvalues --- 0.30682 0.33265 0.34243 0.35059 0.35928 Eigenvalues --- 0.36599 0.37047 0.37457 0.45283 0.71097 Eigenvalues --- 0.74032 0.83351 Eigenvectors required to have negative eigenvalues: D21 D5 A19 A21 A20 1 0.26275 -0.24457 -0.24058 0.23898 0.22742 R14 D26 D43 A27 D27 1 -0.22637 -0.19651 0.19425 0.18381 -0.18125 RFO step: Lambda0=8.315175007D-03 Lambda=-5.60291966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.02547731 RMS(Int)= 0.00073493 Iteration 2 RMS(Cart)= 0.00067011 RMS(Int)= 0.00037049 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00037049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07283 0.01307 0.00000 -0.00071 -0.00078 2.07205 R2 2.07359 0.00127 0.00000 -0.00032 -0.00032 2.07327 R3 2.53966 0.02350 0.00000 0.00996 0.00985 2.54950 R4 3.57372 0.04665 0.00000 0.10460 0.10441 3.67813 R5 3.61098 0.03279 0.00000 0.09925 0.09945 3.71042 R6 2.08637 -0.00018 0.00000 -0.00099 -0.00099 2.08538 R7 2.71778 -0.00499 0.00000 -0.01206 -0.01211 2.70566 R8 2.08576 -0.00003 0.00000 -0.00098 -0.00098 2.08478 R9 2.54313 0.02507 0.00000 0.01208 0.01213 2.55526 R10 2.07152 0.00082 0.00000 0.00032 0.00032 2.07184 R11 2.06313 0.01385 0.00000 -0.00089 -0.00077 2.06236 R12 3.74363 0.03992 0.00000 0.09990 0.09987 3.84350 R13 3.85872 0.02303 0.00000 0.11371 0.11401 3.97272 R14 3.85110 0.01555 0.00000 0.11718 0.11715 3.96825 R15 2.06737 0.01047 0.00000 -0.00212 -0.00216 2.06521 R16 2.07660 -0.00259 0.00000 -0.00026 -0.00060 2.07600 R17 2.52566 0.01789 0.00000 0.01223 0.01229 2.53795 R18 2.06933 0.01324 0.00000 -0.00361 -0.00366 2.06567 R19 2.07814 0.00271 0.00000 0.00064 0.00064 2.07878 A1 2.01734 -0.00029 0.00000 0.00641 0.00678 2.02413 A2 2.13727 0.00086 0.00000 -0.00761 -0.00891 2.12836 A3 1.66132 -0.01356 0.00000 0.04266 0.04277 1.70409 A4 2.12606 -0.00088 0.00000 -0.00159 -0.00143 2.12463 A5 1.60120 0.00109 0.00000 -0.03232 -0.03255 1.56866 A6 1.52013 0.01571 0.00000 0.02483 0.02519 1.54533 A7 1.46246 0.01305 0.00000 -0.04238 -0.04255 1.41991 A8 2.09561 0.00013 0.00000 0.00039 0.00057 2.09618 A9 2.17034 -0.00035 0.00000 -0.01048 -0.01128 2.15906 A10 2.01543 0.00011 0.00000 0.00835 0.00854 2.02397 A11 2.01729 -0.00081 0.00000 0.00748 0.00750 2.02479 A12 2.16303 0.00125 0.00000 -0.00996 -0.01069 2.15234 A13 2.09746 -0.00059 0.00000 -0.00134 -0.00131 2.09615 A14 2.13924 -0.00146 0.00000 -0.00488 -0.00490 2.13433 A15 2.08891 0.00311 0.00000 -0.00681 -0.00854 2.08037 A16 1.40986 0.01649 0.00000 0.02879 0.02899 1.43886 A17 2.05115 -0.00194 0.00000 0.00716 0.00758 2.05873 A18 1.58288 0.00140 0.00000 -0.04400 -0.04420 1.53868 A19 1.81130 -0.01561 0.00000 0.06321 0.06349 1.87479 A20 1.33657 0.01323 0.00000 -0.06086 -0.06101 1.27556 A21 1.60607 0.01218 0.00000 -0.06711 -0.06662 1.53944 A22 1.74637 -0.00420 0.00000 0.05355 0.05335 1.79972 A23 1.70796 0.00065 0.00000 -0.01916 -0.01865 1.68931 A24 2.01351 -0.00033 0.00000 0.00723 0.00688 2.02039 A25 2.14571 -0.00179 0.00000 -0.00196 -0.00224 2.14347 A26 2.12237 0.00248 0.00000 -0.00791 -0.00840 2.11397 A27 1.38641 0.00627 0.00000 -0.05536 -0.05536 1.33106 A28 1.80475 -0.00243 0.00000 -0.01038 -0.01035 1.79440 A29 1.64354 -0.00637 0.00000 0.04583 0.04584 1.68938 A30 1.30373 0.00601 0.00000 0.00022 0.00016 1.30389 A31 2.15742 -0.00176 0.00000 0.00349 0.00299 2.16042 A32 2.12608 0.00142 0.00000 -0.00666 -0.00665 2.11942 A33 1.99729 0.00062 0.00000 0.00041 0.00009 1.99738 A34 1.48031 0.00666 0.00000 -0.04458 -0.04459 1.43572 D1 1.79079 -0.00550 0.00000 -0.01938 -0.01910 1.77169 D2 -1.42565 -0.01020 0.00000 -0.06088 -0.06057 -1.48623 D3 0.14261 -0.00008 0.00000 -0.00492 -0.00468 0.13793 D4 -3.03024 0.00088 0.00000 0.04985 0.04971 -2.98053 D5 0.17897 0.00288 0.00000 0.08205 0.08180 0.26077 D6 0.03190 -0.00408 0.00000 0.00612 0.00618 0.03808 D7 -3.04208 -0.00208 0.00000 0.03831 0.03827 -3.00381 D8 1.60706 0.00699 0.00000 -0.01648 -0.01645 1.59061 D9 -1.46691 0.00899 0.00000 0.01572 0.01563 -1.45128 D10 -0.25017 -0.00076 0.00000 0.00142 0.00120 -0.24897 D11 -2.27277 0.00046 0.00000 -0.00462 -0.00437 -2.27714 D12 1.88508 0.00132 0.00000 -0.00446 -0.00393 1.88115 D13 1.95168 -0.00646 0.00000 0.01785 0.01747 1.96915 D14 -0.24762 -0.00174 0.00000 0.00095 0.00076 -0.24686 D15 -2.24096 -0.00383 0.00000 0.01278 0.01244 -2.22853 D16 2.95825 0.00014 0.00000 -0.04436 -0.04440 2.91385 D17 -0.07155 0.00178 0.00000 -0.00513 -0.00516 -0.07671 D18 -0.11852 0.00205 0.00000 -0.01326 -0.01329 -0.13181 D19 3.13486 0.00369 0.00000 0.02597 0.02595 -3.12237 D20 3.03947 0.00349 0.00000 -0.03020 -0.03014 3.00934 D21 -0.19913 -0.00023 0.00000 -0.08612 -0.08585 -0.28498 D22 1.55797 -0.00933 0.00000 0.00295 0.00306 1.56103 D23 0.01454 0.00521 0.00000 0.01025 0.01015 0.02468 D24 3.05912 0.00149 0.00000 -0.04567 -0.04557 3.01355 D25 -1.46697 -0.00761 0.00000 0.04340 0.04334 -1.42363 D26 1.48271 0.00914 0.00000 0.07173 0.07126 1.55397 D27 1.96081 0.00503 0.00000 0.05891 0.05942 2.02023 D28 -1.75105 0.00561 0.00000 0.01798 0.01731 -1.73374 D29 -1.27295 0.00151 0.00000 0.00516 0.00547 -1.26748 D30 -0.03796 -0.00214 0.00000 0.00418 0.00377 -0.03419 D31 0.44014 -0.00624 0.00000 -0.00864 -0.00807 0.43207 D32 -1.99764 -0.00300 0.00000 -0.00111 -0.00229 -1.99993 D33 2.14021 0.00024 0.00000 -0.00170 -0.00224 2.13797 D34 0.07014 0.00416 0.00000 -0.00589 -0.00534 0.06480 D35 0.06784 0.00442 0.00000 -0.00601 -0.00547 0.06236 D36 -2.12412 0.00736 0.00000 -0.01375 -0.01299 -2.13710 D37 -0.03697 -0.00233 0.00000 0.00443 0.00403 -0.03294 D38 -1.38344 0.00148 0.00000 -0.03108 -0.03127 -1.41471 D39 1.81805 -0.00525 0.00000 0.01869 0.01892 1.83698 D40 0.02877 0.00406 0.00000 -0.00278 -0.00278 0.02599 D41 1.85030 -0.00658 0.00000 0.04916 0.04919 1.89950 D42 -1.36976 -0.00183 0.00000 0.00396 0.00393 -1.36583 D43 -1.84624 0.00943 0.00000 -0.05473 -0.05473 -1.90097 D44 -0.02471 -0.00120 0.00000 -0.00279 -0.00276 -0.02746 D45 3.03841 0.00355 0.00000 -0.04798 -0.04803 2.99039 D46 1.35891 0.00240 0.00000 -0.00244 -0.00244 1.35647 D47 -3.10275 -0.00824 0.00000 0.04950 0.04954 -3.05321 D48 -0.03963 -0.00348 0.00000 0.00430 0.00427 -0.03536 D49 0.14239 0.00014 0.00000 -0.00487 -0.00461 0.13778 D50 -1.76211 0.00833 0.00000 -0.02647 -0.02676 -1.78886 D51 1.45272 0.00385 0.00000 0.01602 0.01595 1.46867 Item Value Threshold Converged? Maximum Force 0.046651 0.000450 NO RMS Force 0.010138 0.000300 NO Maximum Displacement 0.112805 0.001800 NO RMS Displacement 0.025679 0.001200 NO Predicted change in Energy=-1.125923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243539 1.860296 -0.627212 2 1 0 0.136805 1.429113 -1.629688 3 1 0 0.327837 2.953189 -0.580705 4 6 0 0.137627 1.108671 0.488144 5 1 0 0.097848 1.591869 1.479471 6 6 0 0.188894 -0.322185 0.489825 7 1 0 0.314143 -0.800676 1.475955 8 6 0 0.262781 -1.064115 -0.638222 9 1 0 0.423187 -2.148471 -0.616548 10 1 0 0.018103 -0.602158 -1.596232 11 6 0 2.071959 -0.290429 -1.273645 12 1 0 2.261081 -0.828618 -0.341480 13 1 0 2.011940 -0.909941 -2.178885 14 6 0 2.042504 1.050278 -1.346820 15 1 0 2.178851 1.709161 -0.485333 16 1 0 1.990710 1.571012 -2.314418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096481 0.000000 3 H 1.097125 1.860018 0.000000 4 C 1.349140 2.141938 2.140296 0.000000 5 H 2.128706 3.113660 2.480002 1.103536 0.000000 6 C 2.452343 2.749926 3.448683 1.431775 2.156685 7 H 3.392502 3.827326 4.280366 2.156973 2.402304 8 C 2.924495 2.686086 4.018242 2.450583 3.400893 9 H 4.012804 3.729286 5.102676 3.451211 4.299916 10 H 2.655843 2.035011 3.710488 2.699231 3.778897 11 C 2.895966 2.613123 3.747424 2.966988 3.875539 12 H 3.373778 3.356989 4.254024 2.991725 3.722123 13 H 3.634440 3.047774 4.507123 3.834174 4.827667 14 C 2.100058 1.963472 2.673591 2.645574 3.473173 15 H 1.946383 2.357526 2.232253 2.339838 2.864399 16 H 2.446009 1.981403 2.771520 3.391465 4.239924 6 7 8 9 10 6 C 0.000000 7 H 1.103219 0.000000 8 C 1.352186 2.131146 0.000000 9 H 2.148086 2.491388 1.096370 0.000000 10 H 2.111679 3.092795 1.091355 1.874821 0.000000 11 C 2.580071 3.303115 2.067723 2.569541 2.102275 12 H 2.289432 2.663536 2.033892 2.279370 2.580046 13 H 3.284961 4.031416 2.336016 2.549311 2.099905 14 C 2.948354 3.792271 2.853100 3.658890 2.625062 15 H 3.006198 3.690944 3.374279 4.240388 3.353375 16 H 3.833343 4.775218 3.569211 4.378863 3.021529 11 12 13 14 15 11 C 0.000000 12 H 1.092861 0.000000 13 H 1.098571 1.856001 0.000000 14 C 1.343025 2.142133 2.129724 0.000000 15 H 2.152027 2.543182 3.123407 1.093105 0.000000 16 H 2.134191 3.118302 2.484743 1.100042 1.843919 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 1.510012 0.199618 0.472975 2 1 0 0.894014 0.638575 1.266784 3 1 0 2.516167 0.621339 0.356846 4 6 0 1.109692 -0.883445 -0.224805 5 1 0 1.811221 -1.391815 -0.908331 6 6 0 -0.236316 -1.371503 -0.231227 7 1 0 -0.476454 -2.118383 -1.006853 8 6 0 -1.221257 -0.844188 0.530506 9 1 0 -2.269378 -1.148173 0.425323 10 1 0 -0.957246 -0.200027 1.370988 11 6 0 -1.146525 1.041223 -0.315142 12 1 0 -1.472713 0.350192 -1.096437 13 1 0 -1.926981 1.377650 0.380963 14 6 0 0.092244 1.558208 -0.271612 15 1 0 0.878005 1.315022 -0.991554 16 1 0 0.356268 2.356147 0.438091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3613242 4.1938259 2.5080596 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0891250063 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992447 -0.002464 -0.001869 -0.122637 Ang= -14.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.147517050308 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0069 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 -0.035492801 0.011048689 0.003716627 2 1 -0.021069443 0.004467631 -0.006092004 3 1 -0.001180787 0.001078377 -0.000323831 4 6 -0.013025552 -0.012836305 0.017071916 5 1 0.001006822 0.000102738 -0.000124335 6 6 -0.011446345 0.011224984 0.017617539 7 1 -0.002164537 -0.000085613 0.000264860 8 6 -0.032895196 -0.007797169 0.006199417 9 1 -0.002395589 -0.001032732 -0.000711540 10 1 -0.016435178 -0.005613472 -0.009873556 11 6 0.032607584 -0.005003163 -0.011558719 12 1 0.025013208 -0.001483075 0.002323683 13 1 0.007203505 -0.001005374 -0.003571481 14 6 0.038967075 0.005510506 -0.015518940 15 1 0.027048150 0.001853952 0.003428719 16 1 0.004259086 -0.000429974 -0.002848352 ------------------------------------------------------------------- Cartesian Forces: Max 0.038967075 RMS 0.013821624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039298068 RMS 0.008411667 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00049 0.00813 0.01045 0.01331 0.01398 Eigenvalues --- 0.01577 0.01664 0.01736 0.01948 0.02107 Eigenvalues --- 0.02130 0.02216 0.02664 0.03041 0.03464 Eigenvalues --- 0.03681 0.05203 0.05611 0.06190 0.07002 Eigenvalues --- 0.07408 0.08324 0.09131 0.09255 0.11728 Eigenvalues --- 0.12055 0.12157 0.15194 0.27731 0.28174 Eigenvalues --- 0.30645 0.33245 0.34220 0.35041 0.35914 Eigenvalues --- 0.36593 0.37027 0.37444 0.45235 0.71011 Eigenvalues --- 0.73929 0.83193 Eigenvectors required to have negative eigenvalues: D21 D5 A19 A20 A21 1 0.26969 -0.24707 -0.22728 0.21625 0.21488 D47 D43 D41 A27 D26 1 -0.21464 0.20829 -0.19632 0.18980 -0.18798 RFO step: Lambda0=6.755656248D-03 Lambda=-4.36885976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.02461366 RMS(Int)= 0.00065759 Iteration 2 RMS(Cart)= 0.00058888 RMS(Int)= 0.00030892 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00030892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07205 0.01019 0.00000 -0.00133 -0.00137 2.07068 R2 2.07327 0.00097 0.00000 -0.00007 -0.00007 2.07320 R3 2.54950 0.01928 0.00000 0.01115 0.01105 2.56055 R4 3.67813 0.03930 0.00000 0.12178 0.12158 3.79971 R5 3.71042 0.02825 0.00000 0.11479 0.11498 3.82540 R6 2.08538 -0.00010 0.00000 -0.00078 -0.00078 2.08460 R7 2.70566 -0.00400 0.00000 -0.01323 -0.01327 2.69239 R8 2.08478 0.00003 0.00000 -0.00089 -0.00089 2.08389 R9 2.55526 0.02008 0.00000 0.01262 0.01268 2.56794 R10 2.07184 0.00066 0.00000 0.00072 0.00072 2.07256 R11 2.06236 0.01096 0.00000 0.00072 0.00077 2.06313 R12 3.84350 0.03335 0.00000 0.10602 0.10602 3.94952 R13 3.97272 0.01944 0.00000 0.10191 0.10212 4.07485 R14 3.96825 0.01312 0.00000 0.10434 0.10430 4.07254 R15 2.06521 0.00866 0.00000 -0.00062 -0.00058 2.06462 R16 2.07600 -0.00140 0.00000 0.00070 0.00043 2.07643 R17 2.53795 0.01484 0.00000 0.01374 0.01379 2.55174 R18 2.06567 0.01062 0.00000 -0.00350 -0.00356 2.06211 R19 2.07878 0.00210 0.00000 0.00031 0.00031 2.07909 A1 2.02413 -0.00045 0.00000 0.00358 0.00389 2.02801 A2 2.12836 0.00077 0.00000 -0.00460 -0.00584 2.12252 A3 1.70409 -0.01092 0.00000 0.04825 0.04832 1.75241 A4 2.12463 -0.00068 0.00000 -0.00355 -0.00348 2.12115 A5 1.56866 0.00115 0.00000 -0.03123 -0.03136 1.53730 A6 1.54533 0.01213 0.00000 0.02075 0.02081 1.56614 A7 1.41991 0.01048 0.00000 -0.04842 -0.04859 1.37131 A8 2.09618 -0.00004 0.00000 -0.00094 -0.00078 2.09540 A9 2.15906 0.00003 0.00000 -0.00987 -0.01051 2.14855 A10 2.02397 -0.00008 0.00000 0.00866 0.00885 2.03281 A11 2.02479 -0.00075 0.00000 0.00826 0.00830 2.03309 A12 2.15234 0.00119 0.00000 -0.01062 -0.01114 2.14120 A13 2.09615 -0.00054 0.00000 -0.00163 -0.00155 2.09459 A14 2.13433 -0.00117 0.00000 -0.00676 -0.00689 2.12744 A15 2.08037 0.00287 0.00000 -0.00152 -0.00301 2.07737 A16 1.43886 0.01283 0.00000 0.02757 0.02744 1.46630 A17 2.05873 -0.00203 0.00000 0.00068 0.00077 2.05950 A18 1.53868 0.00186 0.00000 -0.03028 -0.03019 1.50849 A19 1.87479 -0.01322 0.00000 0.05336 0.05336 1.92815 A20 1.27556 0.01116 0.00000 -0.05242 -0.05249 1.22307 A21 1.53944 0.01039 0.00000 -0.05402 -0.05369 1.48575 A22 1.79972 -0.00351 0.00000 0.05356 0.05348 1.85320 A23 1.68931 0.00095 0.00000 -0.01023 -0.00982 1.67949 A24 2.02039 -0.00019 0.00000 0.00586 0.00545 2.02583 A25 2.14347 -0.00171 0.00000 -0.00547 -0.00603 2.13744 A26 2.11397 0.00243 0.00000 -0.00607 -0.00664 2.10733 A27 1.33106 0.00533 0.00000 -0.05465 -0.05452 1.27653 A28 1.79440 -0.00185 0.00000 -0.01110 -0.01110 1.78330 A29 1.68938 -0.00517 0.00000 0.05220 0.05223 1.74161 A30 1.30389 0.00482 0.00000 -0.00015 -0.00017 1.30371 A31 2.16042 -0.00173 0.00000 0.00025 -0.00028 2.16014 A32 2.11942 0.00149 0.00000 -0.00650 -0.00658 2.11285 A33 1.99738 0.00063 0.00000 0.00129 0.00085 1.99822 A34 1.43572 0.00542 0.00000 -0.05160 -0.05158 1.38414 D1 1.77169 -0.00429 0.00000 -0.01332 -0.01310 1.75859 D2 -1.48623 -0.00776 0.00000 -0.05715 -0.05688 -1.54310 D3 0.13793 -0.00009 0.00000 -0.00275 -0.00256 0.13537 D4 -2.98053 0.00041 0.00000 0.04905 0.04888 -2.93165 D5 0.26077 0.00160 0.00000 0.07538 0.07513 0.33589 D6 0.03808 -0.00323 0.00000 0.00317 0.00324 0.04132 D7 -3.00381 -0.00204 0.00000 0.02950 0.02949 -2.97432 D8 1.59061 0.00565 0.00000 -0.02059 -0.02065 1.56996 D9 -1.45128 0.00684 0.00000 0.00574 0.00560 -1.44569 D10 -0.24897 -0.00069 0.00000 -0.00316 -0.00344 -0.25240 D11 -2.27714 0.00029 0.00000 -0.00521 -0.00493 -2.28207 D12 1.88115 0.00123 0.00000 -0.00226 -0.00171 1.87943 D13 1.96915 -0.00584 0.00000 0.01254 0.01222 1.98137 D14 -0.24686 -0.00146 0.00000 -0.00371 -0.00396 -0.25082 D15 -2.22853 -0.00344 0.00000 0.00781 0.00745 -2.22107 D16 2.91385 0.00088 0.00000 -0.02353 -0.02364 2.89021 D17 -0.07671 0.00166 0.00000 0.00667 0.00654 -0.07017 D18 -0.13181 0.00202 0.00000 0.00226 0.00219 -0.12962 D19 -3.12237 0.00280 0.00000 0.03245 0.03237 -3.09000 D20 3.00934 0.00330 0.00000 -0.02223 -0.02214 2.98719 D21 -0.28498 0.00056 0.00000 -0.08135 -0.08118 -0.36615 D22 1.56103 -0.00756 0.00000 -0.00527 -0.00517 1.55586 D23 0.02468 0.00412 0.00000 0.00838 0.00829 0.03297 D24 3.01355 0.00138 0.00000 -0.05074 -0.05074 2.96281 D25 -1.42363 -0.00673 0.00000 0.02534 0.02526 -1.39836 D26 1.55397 0.00689 0.00000 0.06135 0.06124 1.61521 D27 2.02023 0.00344 0.00000 0.05020 0.05070 2.07093 D28 -1.73374 0.00432 0.00000 0.00414 0.00385 -1.72989 D29 -1.26748 0.00087 0.00000 -0.00701 -0.00669 -1.27417 D30 -0.03419 -0.00185 0.00000 -0.00109 -0.00133 -0.03552 D31 0.43207 -0.00531 0.00000 -0.01224 -0.01187 0.42020 D32 -1.99993 -0.00273 0.00000 -0.00364 -0.00441 -2.00434 D33 2.13797 0.00039 0.00000 0.00124 0.00104 2.13901 D34 0.06480 0.00369 0.00000 0.00359 0.00410 0.06891 D35 0.06236 0.00387 0.00000 0.00347 0.00395 0.06631 D36 -2.13710 0.00646 0.00000 -0.00379 -0.00330 -2.14041 D37 -0.03294 -0.00200 0.00000 -0.00085 -0.00107 -0.03401 D38 -1.41471 0.00144 0.00000 -0.03466 -0.03481 -1.44952 D39 1.83698 -0.00417 0.00000 0.02374 0.02394 1.86092 D40 0.02599 0.00346 0.00000 -0.00040 -0.00035 0.02564 D41 1.89950 -0.00538 0.00000 0.05815 0.05819 1.95769 D42 -1.36583 -0.00132 0.00000 0.00700 0.00699 -1.35884 D43 -1.90097 0.00777 0.00000 -0.05760 -0.05753 -1.95850 D44 -0.02746 -0.00107 0.00000 0.00095 0.00101 -0.02646 D45 2.99039 0.00298 0.00000 -0.05020 -0.05019 2.94020 D46 1.35647 0.00204 0.00000 0.00313 0.00316 1.35963 D47 -3.05321 -0.00680 0.00000 0.06168 0.06170 -2.99151 D48 -0.03536 -0.00275 0.00000 0.01053 0.01050 -0.02485 D49 0.13778 0.00012 0.00000 -0.00269 -0.00245 0.13533 D50 -1.78886 0.00702 0.00000 -0.02836 -0.02861 -1.81747 D51 1.46867 0.00316 0.00000 0.02007 0.02003 1.48870 Item Value Threshold Converged? Maximum Force 0.039298 0.000450 NO RMS Force 0.008412 0.000300 NO Maximum Displacement 0.116100 0.001800 NO RMS Displacement 0.024716 0.001200 NO Predicted change in Energy=-1.005389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239405 1.850879 -0.630539 2 1 0 0.079223 1.419997 -1.625207 3 1 0 0.351179 2.941406 -0.587413 4 6 0 0.113986 1.106335 0.494588 5 1 0 0.083500 1.597716 1.481752 6 6 0 0.165592 -0.317482 0.495223 7 1 0 0.298327 -0.804388 1.475710 8 6 0 0.265767 -1.048603 -0.645841 9 1 0 0.447377 -2.130050 -0.627057 10 1 0 -0.032247 -0.595292 -1.593281 11 6 0 2.078478 -0.297447 -1.267975 12 1 0 2.322519 -0.829974 -0.345734 13 1 0 2.017958 -0.910335 -2.177955 14 6 0 2.049081 1.050604 -1.340507 15 1 0 2.240171 1.708027 -0.490774 16 1 0 1.987493 1.565601 -2.310783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095757 0.000000 3 H 1.097088 1.861629 0.000000 4 C 1.354986 2.143157 2.143472 0.000000 5 H 2.133113 3.112040 2.481652 1.103122 0.000000 6 C 2.444295 2.742720 3.439026 1.424753 2.155914 7 H 3.389719 3.822509 4.276709 2.155793 2.411699 8 C 2.899642 2.662319 3.991351 2.442821 3.400423 9 H 3.986360 3.706032 5.072523 3.441428 4.298340 10 H 2.642805 2.018622 3.696893 2.697427 3.778691 11 C 2.898935 2.659747 3.733215 2.989392 3.890062 12 H 3.406971 3.425171 4.262382 3.055004 3.774465 13 H 3.630710 3.081342 4.488193 3.851565 4.840031 14 C 2.102243 2.024314 2.650501 2.667447 3.482526 15 H 2.010723 2.457559 2.258064 2.419428 2.924766 16 H 2.441396 2.032907 2.745972 3.404564 4.243765 6 7 8 9 10 6 C 0.000000 7 H 1.102747 0.000000 8 C 1.358896 2.135809 0.000000 9 H 2.150422 2.490226 1.096751 0.000000 10 H 2.116167 3.093817 1.091763 1.875929 0.000000 11 C 2.601615 3.309642 2.058448 2.535685 2.156316 12 H 2.371115 2.723172 2.089997 2.299021 2.675140 13 H 3.305845 4.039508 2.331666 2.521848 2.155096 14 C 2.964641 3.799633 2.840676 3.631945 2.665482 15 H 3.062475 3.734976 3.394307 4.238339 3.418286 16 H 3.839139 4.775736 3.545480 4.343354 3.043619 11 12 13 14 15 11 C 0.000000 12 H 1.092552 0.000000 13 H 1.098798 1.859099 0.000000 14 C 1.350321 2.144975 2.132503 0.000000 15 H 2.156876 2.543476 3.122783 1.091222 0.000000 16 H 2.136978 3.116479 2.479683 1.100205 1.842976 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 1.355861 0.675769 0.471074 2 1 0 0.665712 0.849725 1.304211 3 1 0 2.150954 1.419782 0.337385 4 6 0 1.345755 -0.484191 -0.229194 5 1 0 2.169455 -0.716624 -0.925162 6 6 0 0.238653 -1.380979 -0.233350 7 1 0 0.237661 -2.157510 -1.016324 8 6 0 -0.868464 -1.183504 0.529470 9 1 0 -1.769138 -1.798530 0.413751 10 1 0 -0.799685 -0.534935 1.405011 11 6 0 -1.435429 0.609038 -0.308714 12 1 0 -1.549849 -0.106100 -1.126732 13 1 0 -2.274119 0.672193 0.398371 14 6 0 -0.428247 1.507483 -0.266921 15 1 0 0.355518 1.575600 -1.023122 16 1 0 -0.435287 2.334698 0.458417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3892078 4.1328383 2.5031223 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8396184081 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986088 -0.002490 -0.002219 -0.166192 Ang= -19.14 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) = 0.137305167004 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0064 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 -0.029212158 0.007632402 0.002489870 2 1 -0.017724105 0.004309998 -0.005694850 3 1 -0.001268012 0.000877325 -0.000430099 4 6 -0.009105105 -0.010219345 0.013796392 5 1 0.000944129 0.000100527 -0.000072216 6 6 -0.007040214 0.008844923 0.013420541 7 1 -0.002492677 -0.000163983 0.000329216 8 6 -0.026810391 -0.005044891 0.005951718 9 1 -0.002698034 -0.000998497 -0.000772335 10 1 -0.013296546 -0.005350279 -0.009115205 11 6 0.024684630 -0.003920652 -0.008509328 12 1 0.020771117 -0.001307828 0.002376654 13 1 0.006124474 -0.000990469 -0.002980484 14 6 0.031106651 0.005205695 -0.012680407 15 1 0.022963243 0.001464523 0.004137150 16 1 0.003052999 -0.000439451 -0.002246615 ------------------------------------------------------------------- Cartesian Forces: Max 0.031106651 RMS 0.011138657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031632935 RMS 0.006673677 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00321 0.00812 0.01044 0.01324 0.01393 Eigenvalues --- 0.01574 0.01670 0.01731 0.01944 0.02100 Eigenvalues --- 0.02124 0.02235 0.02683 0.03044 0.03479 Eigenvalues --- 0.03674 0.05133 0.05563 0.06147 0.06953 Eigenvalues --- 0.07366 0.08241 0.09143 0.09175 0.11658 Eigenvalues --- 0.11985 0.12117 0.15133 0.27454 0.28016 Eigenvalues --- 0.30605 0.33210 0.34196 0.35025 0.35900 Eigenvalues --- 0.36585 0.37009 0.37424 0.45171 0.70913 Eigenvalues --- 0.73803 0.82986 Eigenvectors required to have negative eigenvalues: D21 D5 D47 D43 A19 1 0.26633 -0.25464 -0.23289 0.21778 -0.21267 D41 A20 A34 A29 A21 1 -0.21176 0.20482 0.19417 -0.19377 0.19331 RFO step: Lambda0=3.842380607D-03 Lambda=-3.16455058D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.02393681 RMS(Int)= 0.00056314 Iteration 2 RMS(Cart)= 0.00050932 RMS(Int)= 0.00023450 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00023450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07068 0.00769 0.00000 -0.00118 -0.00121 2.06947 R2 2.07320 0.00073 0.00000 0.00015 0.00015 2.07335 R3 2.56055 0.01543 0.00000 0.01171 0.01163 2.57218 R4 3.79971 0.03163 0.00000 0.14009 0.13996 3.93968 R5 3.82540 0.02323 0.00000 0.13046 0.13058 3.95598 R6 2.08460 -0.00005 0.00000 -0.00054 -0.00054 2.08406 R7 2.69239 -0.00326 0.00000 -0.01379 -0.01382 2.67857 R8 2.08389 0.00007 0.00000 -0.00067 -0.00067 2.08322 R9 2.56794 0.01562 0.00000 0.01238 0.01243 2.58037 R10 2.07256 0.00052 0.00000 0.00104 0.00104 2.07360 R11 2.06313 0.00839 0.00000 0.00242 0.00241 2.06554 R12 3.94952 0.02661 0.00000 0.11578 0.11578 4.06530 R13 4.07485 0.01558 0.00000 0.09390 0.09402 4.16887 R14 4.07254 0.01052 0.00000 0.08937 0.08937 4.16191 R15 2.06462 0.00679 0.00000 0.00092 0.00101 2.06563 R16 2.07643 -0.00066 0.00000 0.00106 0.00086 2.07729 R17 2.55174 0.01223 0.00000 0.01479 0.01482 2.56656 R18 2.06211 0.00841 0.00000 -0.00207 -0.00210 2.06001 R19 2.07909 0.00160 0.00000 -0.00015 -0.00015 2.07894 A1 2.02801 -0.00056 0.00000 -0.00021 -0.00005 2.02797 A2 2.12252 0.00072 0.00000 -0.00089 -0.00186 2.12065 A3 1.75241 -0.00813 0.00000 0.04851 0.04853 1.80094 A4 2.12115 -0.00051 0.00000 -0.00518 -0.00522 2.11593 A5 1.53730 0.00107 0.00000 -0.02471 -0.02470 1.51260 A6 1.56614 0.00877 0.00000 0.01394 0.01374 1.57988 A7 1.37131 0.00781 0.00000 -0.04888 -0.04901 1.32231 A8 2.09540 -0.00012 0.00000 -0.00209 -0.00196 2.09344 A9 2.14855 0.00027 0.00000 -0.00811 -0.00854 2.14001 A10 2.03281 -0.00020 0.00000 0.00835 0.00850 2.04131 A11 2.03309 -0.00066 0.00000 0.00836 0.00842 2.04152 A12 2.14120 0.00111 0.00000 -0.00934 -0.00964 2.13156 A13 2.09459 -0.00046 0.00000 -0.00180 -0.00170 2.09290 A14 2.12744 -0.00093 0.00000 -0.00764 -0.00782 2.11963 A15 2.07737 0.00259 0.00000 0.00475 0.00376 2.08113 A16 1.46630 0.00940 0.00000 0.02303 0.02269 1.48898 A17 2.05950 -0.00198 0.00000 -0.00680 -0.00689 2.05261 A18 1.50849 0.00203 0.00000 -0.01559 -0.01528 1.49321 A19 1.92815 -0.01054 0.00000 0.03799 0.03779 1.96594 A20 1.22307 0.00882 0.00000 -0.03933 -0.03936 1.18371 A21 1.48575 0.00827 0.00000 -0.03756 -0.03743 1.44832 A22 1.85320 -0.00265 0.00000 0.04945 0.04949 1.90269 A23 1.67949 0.00101 0.00000 -0.00176 -0.00151 1.67798 A24 2.02583 -0.00012 0.00000 0.00390 0.00353 2.02937 A25 2.13744 -0.00147 0.00000 -0.00862 -0.00928 2.12816 A26 2.10733 0.00220 0.00000 -0.00403 -0.00459 2.10274 A27 1.27653 0.00416 0.00000 -0.04888 -0.04876 1.22777 A28 1.78330 -0.00134 0.00000 -0.01132 -0.01129 1.77201 A29 1.74161 -0.00380 0.00000 0.05373 0.05380 1.79541 A30 1.30371 0.00361 0.00000 -0.00029 -0.00032 1.30339 A31 2.16014 -0.00163 0.00000 -0.00435 -0.00482 2.15532 A32 2.11285 0.00144 0.00000 -0.00526 -0.00541 2.10744 A33 1.99822 0.00062 0.00000 0.00252 0.00205 2.00027 A34 1.38414 0.00396 0.00000 -0.05343 -0.05340 1.33074 D1 1.75859 -0.00306 0.00000 -0.00549 -0.00538 1.75321 D2 -1.54310 -0.00559 0.00000 -0.04931 -0.04915 -1.59226 D3 0.13537 -0.00008 0.00000 -0.00180 -0.00166 0.13371 D4 -2.93165 0.00023 0.00000 0.04694 0.04681 -2.88484 D5 0.33589 0.00079 0.00000 0.06443 0.06425 0.40015 D6 0.04132 -0.00243 0.00000 0.00128 0.00133 0.04266 D7 -2.97432 -0.00187 0.00000 0.01876 0.01878 -2.95554 D8 1.56996 0.00424 0.00000 -0.01900 -0.01906 1.55089 D9 -1.44569 0.00479 0.00000 -0.00152 -0.00162 -1.44731 D10 -0.25240 -0.00058 0.00000 -0.00571 -0.00594 -0.25834 D11 -2.28207 0.00022 0.00000 -0.00343 -0.00320 -2.28527 D12 1.87943 0.00113 0.00000 0.00170 0.00212 1.88155 D13 1.98137 -0.00501 0.00000 0.00635 0.00616 1.98753 D14 -0.25082 -0.00116 0.00000 -0.00642 -0.00665 -0.25747 D15 -2.22107 -0.00291 0.00000 0.00303 0.00272 -2.21835 D16 2.89021 0.00134 0.00000 -0.00538 -0.00549 2.88472 D17 -0.07017 0.00144 0.00000 0.01212 0.01199 -0.05818 D18 -0.12962 0.00187 0.00000 0.01217 0.01212 -0.11750 D19 -3.09000 0.00198 0.00000 0.02968 0.02960 -3.06040 D20 2.98719 0.00291 0.00000 -0.01151 -0.01143 2.97576 D21 -0.36615 0.00093 0.00000 -0.06593 -0.06587 -0.43202 D22 1.55586 -0.00574 0.00000 -0.00919 -0.00913 1.54673 D23 0.03297 0.00303 0.00000 0.00561 0.00557 0.03854 D24 2.96281 0.00105 0.00000 -0.04880 -0.04886 2.91395 D25 -1.39836 -0.00561 0.00000 0.00794 0.00788 -1.39048 D26 1.61521 0.00484 0.00000 0.04639 0.04649 1.66170 D27 2.07093 0.00206 0.00000 0.03547 0.03586 2.10679 D28 -1.72989 0.00303 0.00000 -0.00608 -0.00604 -1.73593 D29 -1.27417 0.00026 0.00000 -0.01700 -0.01667 -1.29084 D30 -0.03552 -0.00151 0.00000 -0.00593 -0.00597 -0.04149 D31 0.42020 -0.00429 0.00000 -0.01685 -0.01660 0.40360 D32 -2.00434 -0.00223 0.00000 -0.00371 -0.00399 -2.00833 D33 2.13901 0.00038 0.00000 0.00474 0.00480 2.14381 D34 0.06891 0.00311 0.00000 0.01311 0.01350 0.08240 D35 0.06631 0.00327 0.00000 0.01301 0.01346 0.07977 D36 -2.14041 0.00536 0.00000 0.00595 0.00614 -2.13427 D37 -0.03401 -0.00165 0.00000 -0.00573 -0.00581 -0.03982 D38 -1.44952 0.00119 0.00000 -0.03300 -0.03305 -1.48257 D39 1.86092 -0.00315 0.00000 0.02552 0.02564 1.88656 D40 0.02564 0.00276 0.00000 0.00150 0.00155 0.02719 D41 1.95769 -0.00402 0.00000 0.06004 0.06004 2.01773 D42 -1.35884 -0.00085 0.00000 0.00888 0.00888 -1.34996 D43 -1.95850 0.00591 0.00000 -0.05559 -0.05548 -2.01398 D44 -0.02646 -0.00087 0.00000 0.00295 0.00301 -0.02344 D45 2.94020 0.00230 0.00000 -0.04821 -0.04814 2.89206 D46 1.35963 0.00161 0.00000 0.00488 0.00490 1.36453 D47 -2.99151 -0.00516 0.00000 0.06342 0.06339 -2.92812 D48 -0.02485 -0.00200 0.00000 0.01226 0.01224 -0.01262 D49 0.13533 0.00010 0.00000 -0.00166 -0.00146 0.13387 D50 -1.81747 0.00557 0.00000 -0.02756 -0.02768 -1.84515 D51 1.48870 0.00249 0.00000 0.02124 0.02127 1.50996 Item Value Threshold Converged? Maximum Force 0.031633 0.000450 NO RMS Force 0.006674 0.000300 NO Maximum Displacement 0.126868 0.001800 NO RMS Displacement 0.023961 0.001200 NO Predicted change in Energy=-9.233729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231450 1.841118 -0.634601 2 1 0 0.018358 1.417242 -1.621618 3 1 0 0.363626 2.929508 -0.593204 4 6 0 0.095767 1.102920 0.500899 5 1 0 0.077277 1.602973 1.483675 6 6 0 0.144263 -0.313689 0.501512 7 1 0 0.275106 -0.809045 1.477612 8 6 0 0.264460 -1.036699 -0.650586 9 1 0 0.455029 -2.117149 -0.631128 10 1 0 -0.073407 -0.598875 -1.593396 11 6 0 2.087599 -0.301476 -1.264237 12 1 0 2.384642 -0.826716 -0.352796 13 1 0 2.027111 -0.909121 -2.178275 14 6 0 2.060152 1.054545 -1.335427 15 1 0 2.307306 1.706034 -0.497084 16 1 0 1.989068 1.565426 -2.307138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095118 0.000000 3 H 1.097168 1.861127 0.000000 4 C 1.361141 2.147061 2.145981 0.000000 5 H 2.137189 3.111401 2.480951 1.102835 0.000000 6 C 2.437529 2.742199 3.429993 1.417439 2.154698 7 H 3.389205 3.824592 4.274681 2.154470 2.420125 8 C 2.878051 2.650527 3.967861 2.435640 3.399702 9 H 3.964578 3.696440 5.047627 3.432113 4.295858 10 H 2.639279 2.018402 3.693355 2.703849 3.786714 11 C 2.903866 2.713571 3.723120 3.009224 3.901197 12 H 3.439911 3.499222 4.272180 3.113076 3.820988 13 H 3.629207 3.123606 4.473779 3.867347 4.849984 14 C 2.110452 2.093413 2.635257 2.689469 3.489972 15 H 2.084787 2.566566 2.298699 2.500125 2.984470 16 H 2.441846 2.091792 2.727701 3.418125 4.245777 6 7 8 9 10 6 C 0.000000 7 H 1.102392 0.000000 8 C 1.365474 2.140366 0.000000 9 H 2.152189 2.488030 1.097300 0.000000 10 H 2.125406 3.097858 1.093039 1.873595 0.000000 11 C 2.625752 3.325732 2.059359 2.522455 2.206069 12 H 2.452007 2.793001 2.151266 2.337967 2.762789 13 H 3.328801 4.055250 2.336033 2.514843 2.202387 14 C 2.986141 3.817401 2.840215 3.623824 2.711535 15 H 3.123337 3.788785 3.423356 4.250368 3.490315 16 H 3.850052 4.785407 3.534048 4.327083 3.073668 11 12 13 14 15 11 C 0.000000 12 H 1.093085 0.000000 13 H 1.099253 1.861986 0.000000 14 C 1.358166 2.147091 2.137164 0.000000 15 H 2.160299 2.538036 3.121530 1.090111 0.000000 16 H 2.140719 3.114206 2.478192 1.100126 1.843188 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 1.067341 1.063682 0.473592 2 1 0 0.408378 0.986188 1.344824 3 1 0 1.565379 2.030324 0.327512 4 6 0 1.437891 -0.035872 -0.238011 5 1 0 2.279303 0.025871 -0.948262 6 6 0 0.682509 -1.235260 -0.239373 7 1 0 0.916361 -1.972508 -1.024896 8 6 0 -0.435983 -1.389923 0.528464 9 1 0 -1.097806 -2.256813 0.407794 10 1 0 -0.549395 -0.788263 1.433934 11 6 0 -1.566727 0.118144 -0.301058 12 1 0 -1.490656 -0.561642 -1.153665 13 1 0 -2.373318 -0.089457 0.416347 14 6 0 -0.896831 1.298951 -0.261720 15 1 0 -0.229616 1.638694 -1.054021 16 1 0 -1.157829 2.069267 0.479070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4024719 4.0641147 2.4924822 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5023008235 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986707 -0.002645 -0.003246 -0.162453 Ang= -18.70 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) = 0.127922895763 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022249334 0.004673724 0.001848603 2 1 -0.014172136 0.003595010 -0.005092180 3 1 -0.001186183 0.000705245 -0.000454245 4 6 -0.005902372 -0.006767806 0.010169122 5 1 0.000865623 0.000079906 -0.000036641 6 6 -0.003515908 0.005816810 0.008931116 7 1 -0.002556339 -0.000217261 0.000307906 8 6 -0.020625273 -0.003078625 0.005553816 9 1 -0.002495884 -0.000793827 -0.000687626 10 1 -0.010213527 -0.004603219 -0.007538297 11 6 0.017565533 -0.001921097 -0.005786728 12 1 0.016266358 -0.001170548 0.001940762 13 1 0.004927761 -0.000779181 -0.002161959 14 6 0.022773883 0.003611234 -0.009729286 15 1 0.018647100 0.001223516 0.004389978 16 1 0.001870699 -0.000373882 -0.001654342 ------------------------------------------------------------------- Cartesian Forces: Max 0.022773883 RMS 0.008392921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023891252 RMS 0.004928747 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00364 0.00813 0.01039 0.01327 0.01388 Eigenvalues --- 0.01576 0.01686 0.01725 0.01945 0.02096 Eigenvalues --- 0.02119 0.02240 0.02688 0.03038 0.03484 Eigenvalues --- 0.03668 0.05047 0.05502 0.06104 0.06878 Eigenvalues --- 0.07309 0.08134 0.09055 0.09089 0.11463 Eigenvalues --- 0.11912 0.12049 0.15074 0.27178 0.27802 Eigenvalues --- 0.30566 0.33145 0.34174 0.34992 0.35887 Eigenvalues --- 0.36574 0.36989 0.37390 0.45136 0.70813 Eigenvalues --- 0.73680 0.82830 Eigenvectors required to have negative eigenvalues: D21 D5 D47 D43 D41 1 0.26720 -0.26690 -0.23178 0.21574 -0.21068 A19 A29 A34 A20 D26 1 -0.20106 -0.19770 0.19743 0.19549 -0.19192 RFO step: Lambda0=1.822200517D-03 Lambda=-2.12482656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02383223 RMS(Int)= 0.00052883 Iteration 2 RMS(Cart)= 0.00048376 RMS(Int)= 0.00019654 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06947 0.00566 0.00000 -0.00012 -0.00015 2.06932 R2 2.07335 0.00054 0.00000 0.00039 0.00039 2.07373 R3 2.57218 0.01110 0.00000 0.01107 0.01103 2.58322 R4 3.93968 0.02389 0.00000 0.14941 0.14934 4.08902 R5 3.95598 0.01785 0.00000 0.13721 0.13726 4.09323 R6 2.08406 -0.00001 0.00000 -0.00047 -0.00047 2.08358 R7 2.67857 -0.00191 0.00000 -0.01177 -0.01178 2.66679 R8 2.08322 0.00007 0.00000 -0.00052 -0.00052 2.08270 R9 2.58037 0.01072 0.00000 0.01053 0.01055 2.59093 R10 2.07360 0.00034 0.00000 0.00094 0.00094 2.07454 R11 2.06554 0.00611 0.00000 0.00363 0.00359 2.06913 R12 4.06530 0.02001 0.00000 0.11983 0.11980 4.18511 R13 4.16887 0.01174 0.00000 0.08962 0.08969 4.25856 R14 4.16191 0.00792 0.00000 0.07954 0.07961 4.24151 R15 2.06563 0.00497 0.00000 0.00208 0.00216 2.06780 R16 2.07729 -0.00034 0.00000 0.00102 0.00086 2.07814 R17 2.56656 0.00869 0.00000 0.01385 0.01386 2.58042 R18 2.06001 0.00658 0.00000 0.00074 0.00075 2.06076 R19 2.07894 0.00117 0.00000 -0.00037 -0.00037 2.07856 A1 2.02797 -0.00056 0.00000 -0.00369 -0.00364 2.02433 A2 2.12065 0.00059 0.00000 0.00141 0.00061 2.12126 A3 1.80094 -0.00554 0.00000 0.04924 0.04921 1.85015 A4 2.11593 -0.00035 0.00000 -0.00571 -0.00581 2.11012 A5 1.51260 0.00089 0.00000 -0.01930 -0.01921 1.49339 A6 1.57988 0.00585 0.00000 0.00761 0.00732 1.58720 A7 1.32231 0.00535 0.00000 -0.04948 -0.04959 1.27271 A8 2.09344 -0.00011 0.00000 -0.00201 -0.00190 2.09153 A9 2.14001 0.00028 0.00000 -0.00708 -0.00737 2.13264 A10 2.04131 -0.00019 0.00000 0.00756 0.00768 2.04899 A11 2.04152 -0.00052 0.00000 0.00772 0.00781 2.04933 A12 2.13156 0.00095 0.00000 -0.00801 -0.00823 2.12333 A13 2.09290 -0.00037 0.00000 -0.00109 -0.00099 2.09191 A14 2.11963 -0.00067 0.00000 -0.00650 -0.00665 2.11298 A15 2.08113 0.00214 0.00000 0.00724 0.00655 2.08769 A16 1.48898 0.00643 0.00000 0.01919 0.01880 1.50778 A17 2.05261 -0.00171 0.00000 -0.01125 -0.01134 2.04126 A18 1.49321 0.00188 0.00000 -0.00824 -0.00789 1.48533 A19 1.96594 -0.00786 0.00000 0.02776 0.02754 1.99348 A20 1.18371 0.00652 0.00000 -0.03080 -0.03085 1.15286 A21 1.44832 0.00609 0.00000 -0.02818 -0.02814 1.42018 A22 1.90269 -0.00188 0.00000 0.04541 0.04550 1.94818 A23 1.67798 0.00089 0.00000 0.00241 0.00255 1.68053 A24 2.02937 -0.00020 0.00000 0.00067 0.00041 2.02978 A25 2.12816 -0.00100 0.00000 -0.00986 -0.01052 2.11764 A26 2.10274 0.00180 0.00000 -0.00193 -0.00241 2.10033 A27 1.22777 0.00302 0.00000 -0.04368 -0.04364 1.18412 A28 1.77201 -0.00083 0.00000 -0.01015 -0.01007 1.76194 A29 1.79541 -0.00251 0.00000 0.05560 0.05570 1.85110 A30 1.30339 0.00239 0.00000 -0.00291 -0.00297 1.30041 A31 2.15532 -0.00140 0.00000 -0.00886 -0.00934 2.14598 A32 2.10744 0.00123 0.00000 -0.00379 -0.00398 2.10346 A33 2.00027 0.00056 0.00000 0.00349 0.00306 2.00333 A34 1.33074 0.00258 0.00000 -0.05532 -0.05529 1.27545 D1 1.75321 -0.00198 0.00000 -0.00003 -0.00005 1.75316 D2 -1.59226 -0.00375 0.00000 -0.04391 -0.04388 -1.63614 D3 0.13371 -0.00006 0.00000 -0.00181 -0.00169 0.13202 D4 -2.88484 0.00016 0.00000 0.04576 0.04568 -2.83916 D5 0.40015 0.00034 0.00000 0.05806 0.05796 0.45811 D6 0.04266 -0.00172 0.00000 -0.00002 0.00002 0.04267 D7 -2.95554 -0.00154 0.00000 0.01228 0.01229 -2.94325 D8 1.55089 0.00288 0.00000 -0.01782 -0.01783 1.53307 D9 -1.44731 0.00306 0.00000 -0.00551 -0.00555 -1.45285 D10 -0.25834 -0.00043 0.00000 -0.00577 -0.00598 -0.26432 D11 -2.28527 0.00022 0.00000 0.00005 0.00020 -2.28508 D12 1.88155 0.00096 0.00000 0.00576 0.00605 1.88760 D13 1.98753 -0.00388 0.00000 0.00349 0.00344 1.99097 D14 -0.25747 -0.00083 0.00000 -0.00665 -0.00687 -0.26434 D15 -2.21835 -0.00225 0.00000 0.00134 0.00114 -2.21721 D16 2.88472 0.00145 0.00000 0.00578 0.00573 2.89045 D17 -0.05818 0.00116 0.00000 0.01369 0.01363 -0.04455 D18 -0.11750 0.00162 0.00000 0.01844 0.01843 -0.09907 D19 -3.06040 0.00133 0.00000 0.02635 0.02633 -3.03407 D20 2.97576 0.00226 0.00000 -0.00720 -0.00713 2.96863 D21 -0.43202 0.00094 0.00000 -0.05484 -0.05481 -0.48683 D22 1.54673 -0.00412 0.00000 -0.01062 -0.01059 1.53614 D23 0.03854 0.00198 0.00000 0.00000 0.00002 0.03856 D24 2.91395 0.00066 0.00000 -0.04764 -0.04766 2.86629 D25 -1.39048 -0.00441 0.00000 -0.00342 -0.00344 -1.39392 D26 1.66170 0.00307 0.00000 0.03632 0.03643 1.69813 D27 2.10679 0.00100 0.00000 0.02575 0.02600 2.13279 D28 -1.73593 0.00193 0.00000 -0.00893 -0.00877 -1.74470 D29 -1.29084 -0.00014 0.00000 -0.01950 -0.01919 -1.31004 D30 -0.04149 -0.00114 0.00000 -0.00845 -0.00836 -0.04985 D31 0.40360 -0.00321 0.00000 -0.01902 -0.01879 0.38481 D32 -2.00833 -0.00156 0.00000 -0.00149 -0.00152 -2.00985 D33 2.14381 0.00031 0.00000 0.00665 0.00680 2.15061 D34 0.08240 0.00243 0.00000 0.01875 0.01904 0.10144 D35 0.07977 0.00260 0.00000 0.01887 0.01933 0.09910 D36 -2.13427 0.00401 0.00000 0.01092 0.01103 -2.12324 D37 -0.03982 -0.00128 0.00000 -0.00842 -0.00847 -0.04829 D38 -1.48257 0.00093 0.00000 -0.02966 -0.02961 -1.51218 D39 1.88656 -0.00219 0.00000 0.02486 0.02490 1.91147 D40 0.02719 0.00197 0.00000 0.00104 0.00106 0.02825 D41 2.01773 -0.00271 0.00000 0.06080 0.06075 2.07847 D42 -1.34996 -0.00046 0.00000 0.01054 0.01055 -1.33941 D43 -2.01398 0.00410 0.00000 -0.05354 -0.05342 -2.06740 D44 -0.02344 -0.00058 0.00000 0.00623 0.00626 -0.01718 D45 2.89206 0.00167 0.00000 -0.04404 -0.04394 2.84812 D46 1.36453 0.00112 0.00000 0.00296 0.00297 1.36750 D47 -2.92812 -0.00356 0.00000 0.06272 0.06265 -2.86546 D48 -0.01262 -0.00131 0.00000 0.01245 0.01245 -0.00017 D49 0.13387 0.00008 0.00000 -0.00158 -0.00138 0.13250 D50 -1.84515 0.00397 0.00000 -0.02908 -0.02907 -1.87422 D51 1.50996 0.00175 0.00000 0.01914 0.01923 1.52919 Item Value Threshold Converged? Maximum Force 0.023891 0.000450 NO RMS Force 0.004929 0.000300 NO Maximum Displacement 0.131984 0.001800 NO RMS Displacement 0.023846 0.001200 NO Predicted change in Energy=-7.295622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221650 1.831310 -0.640061 2 1 0 -0.043491 1.418585 -1.619076 3 1 0 0.369652 2.917935 -0.600447 4 6 0 0.081621 1.099637 0.506099 5 1 0 0.076642 1.608195 1.484381 6 6 0 0.125355 -0.310888 0.507663 7 1 0 0.248482 -0.813733 1.480619 8 6 0 0.260091 -1.027931 -0.653155 9 1 0 0.454362 -2.108205 -0.632383 10 1 0 -0.109425 -0.608094 -1.594474 11 6 0 2.098379 -0.303186 -1.261244 12 1 0 2.445836 -0.821391 -0.362313 13 1 0 2.037102 -0.906685 -2.178516 14 6 0 2.073040 1.060358 -1.329731 15 1 0 2.377149 1.701668 -0.501814 16 1 0 1.991363 1.569419 -2.301341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095039 0.000000 3 H 1.097373 1.859124 0.000000 4 C 1.366981 2.152615 2.147932 0.000000 5 H 2.141042 3.111564 2.479472 1.102584 0.000000 6 C 2.432191 2.746380 3.422409 1.411204 2.153887 7 H 3.390319 3.831006 4.274444 2.153722 2.428019 8 C 2.859530 2.647756 3.947739 2.429459 3.398805 9 H 3.946390 3.695899 5.026955 3.424227 4.293598 10 H 2.640305 2.027901 3.694656 2.713900 3.798145 11 C 2.909305 2.771308 3.714939 3.026339 3.908868 12 H 3.472890 3.576828 4.283667 3.167649 3.863449 13 H 3.627578 3.169972 4.460763 3.880257 4.856422 14 C 2.120768 2.166045 2.623734 2.708794 3.493559 15 H 2.163815 2.681027 2.349272 2.578329 3.040730 16 H 2.441378 2.151481 2.709518 3.427759 4.242565 6 7 8 9 10 6 C 0.000000 7 H 1.102116 0.000000 8 C 1.371059 2.144530 0.000000 9 H 2.153671 2.486528 1.097800 0.000000 10 H 2.135985 3.102674 1.094937 1.869173 0.000000 11 C 2.649889 3.346729 2.067446 2.521181 2.253533 12 H 2.530237 2.867895 2.214662 2.386377 2.844833 13 H 3.350418 4.073950 2.345036 2.517785 2.244513 14 C 3.008290 3.839180 2.847015 3.625770 2.759887 15 H 3.184336 3.845583 3.457680 4.269577 3.565383 16 H 3.861093 4.797945 3.529880 4.321193 3.107175 11 12 13 14 15 11 C 0.000000 12 H 1.094231 0.000000 13 H 1.099706 1.863580 0.000000 14 C 1.365498 2.148454 2.142658 0.000000 15 H 2.161917 2.527845 3.119369 1.090507 0.000000 16 H 2.144738 3.111647 2.479570 1.099928 1.845161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832911 1.246332 0.478816 2 1 0 0.259438 1.029872 1.386222 3 1 0 1.110042 2.296837 0.324331 4 6 0 1.421606 0.250578 -0.249570 5 1 0 2.214511 0.496951 -0.975031 6 6 0 0.930971 -1.072590 -0.248190 7 1 0 1.300426 -1.751668 -1.033692 8 6 0 -0.136950 -1.443257 0.527667 9 1 0 -0.612479 -2.425098 0.405094 10 1 0 -0.341382 -0.905600 1.459342 11 6 0 -1.570706 -0.199919 -0.292567 12 1 0 -1.410033 -0.825383 -1.175924 13 1 0 -2.309530 -0.565435 0.435369 14 6 0 -1.150903 1.098940 -0.256313 15 1 0 -0.626161 1.576120 -1.084655 16 1 0 -1.546405 1.792900 0.499887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4062653 3.9954450 2.4798052 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1345283869 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994797 -0.002217 -0.004225 -0.101765 Ang= -11.69 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) = 0.120510955646 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015513100 0.002520164 0.001594962 2 1 -0.010517210 0.002573399 -0.004200646 3 1 -0.001014578 0.000567884 -0.000393225 4 6 -0.003458252 -0.003726267 0.006662602 5 1 0.000772689 0.000044097 -0.000022000 6 6 -0.001034166 0.003313726 0.005100035 7 1 -0.002365780 -0.000220924 0.000227821 8 6 -0.015011130 -0.001909954 0.004739657 9 1 -0.002053707 -0.000579669 -0.000462730 10 1 -0.007155759 -0.003612416 -0.005583692 11 6 0.011718497 0.000082572 -0.003606588 12 1 0.011823922 -0.001045906 0.001304612 13 1 0.003660119 -0.000474067 -0.001374650 14 6 0.015115421 0.001820479 -0.006775863 15 1 0.014107374 0.000903574 0.003910217 16 1 0.000925660 -0.000256692 -0.001120513 ------------------------------------------------------------------- Cartesian Forces: Max 0.015513100 RMS 0.005873015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016660914 RMS 0.003360108 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00249 0.00817 0.01034 0.01333 0.01383 Eigenvalues --- 0.01575 0.01700 0.01720 0.01946 0.02091 Eigenvalues --- 0.02115 0.02238 0.02687 0.03017 0.03463 Eigenvalues --- 0.03656 0.04950 0.05431 0.06061 0.06779 Eigenvalues --- 0.07239 0.08012 0.08906 0.08990 0.11218 Eigenvalues --- 0.11865 0.12005 0.15016 0.26906 0.27539 Eigenvalues --- 0.30526 0.33074 0.34152 0.34960 0.35876 Eigenvalues --- 0.36563 0.36970 0.37352 0.45112 0.70726 Eigenvalues --- 0.73560 0.82762 Eigenvectors required to have negative eigenvalues: D5 D21 D47 D43 D41 1 -0.27893 0.26971 -0.22414 0.20976 -0.20223 D26 D27 D4 A29 A34 1 -0.20163 -0.20108 -0.19701 -0.19608 0.19458 RFO step: Lambda0=1.024532339D-03 Lambda=-1.28956455D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.02422812 RMS(Int)= 0.00062571 Iteration 2 RMS(Cart)= 0.00057844 RMS(Int)= 0.00022357 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00022357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06932 0.00404 0.00000 0.00147 0.00142 2.07075 R2 2.07373 0.00041 0.00000 0.00067 0.00067 2.07440 R3 2.58322 0.00702 0.00000 0.01091 0.01090 2.59412 R4 4.08902 0.01666 0.00000 0.14783 0.14777 4.23679 R5 4.09323 0.01263 0.00000 0.13389 0.13391 4.22714 R6 2.08358 0.00000 0.00000 -0.00057 -0.00057 2.08301 R7 2.66679 -0.00077 0.00000 -0.01062 -0.01062 2.65617 R8 2.08270 0.00004 0.00000 -0.00049 -0.00049 2.08221 R9 2.59093 0.00643 0.00000 0.00947 0.00949 2.60041 R10 2.07454 0.00020 0.00000 0.00086 0.00086 2.07540 R11 2.06913 0.00409 0.00000 0.00405 0.00397 2.07311 R12 4.18511 0.01405 0.00000 0.11754 0.11747 4.30257 R13 4.25856 0.00821 0.00000 0.08534 0.08540 4.34396 R14 4.24151 0.00551 0.00000 0.07350 0.07361 4.31513 R15 2.06780 0.00340 0.00000 0.00275 0.00284 2.07064 R16 2.07814 -0.00021 0.00000 0.00071 0.00056 2.07870 R17 2.58042 0.00525 0.00000 0.01319 0.01319 2.59360 R18 2.06076 0.00486 0.00000 0.00309 0.00312 2.06388 R19 2.07856 0.00080 0.00000 -0.00016 -0.00016 2.07841 A1 2.02433 -0.00046 0.00000 -0.00549 -0.00552 2.01881 A2 2.12126 0.00041 0.00000 0.00025 -0.00068 2.12058 A3 1.85015 -0.00344 0.00000 0.05630 0.05626 1.90642 A4 2.11012 -0.00021 0.00000 -0.00586 -0.00603 2.10409 A5 1.49339 0.00068 0.00000 -0.01814 -0.01800 1.47539 A6 1.58720 0.00358 0.00000 0.00465 0.00433 1.59154 A7 1.27271 0.00332 0.00000 -0.05662 -0.05675 1.21596 A8 2.09153 -0.00008 0.00000 -0.00137 -0.00124 2.09029 A9 2.13264 0.00025 0.00000 -0.00788 -0.00820 2.12443 A10 2.04899 -0.00016 0.00000 0.00755 0.00767 2.05666 A11 2.04933 -0.00039 0.00000 0.00757 0.00771 2.05704 A12 2.12333 0.00077 0.00000 -0.00773 -0.00800 2.11532 A13 2.09191 -0.00029 0.00000 -0.00056 -0.00044 2.09147 A14 2.11298 -0.00042 0.00000 -0.00583 -0.00595 2.10703 A15 2.08769 0.00158 0.00000 0.00619 0.00550 2.09318 A16 1.50778 0.00403 0.00000 0.01812 0.01771 1.52549 A17 2.04126 -0.00131 0.00000 -0.01247 -0.01253 2.02873 A18 1.48533 0.00157 0.00000 -0.00760 -0.00723 1.47810 A19 1.99348 -0.00546 0.00000 0.02715 0.02693 2.02041 A20 1.15286 0.00453 0.00000 -0.03112 -0.03120 1.12166 A21 1.42018 0.00418 0.00000 -0.02745 -0.02748 1.39270 A22 1.94818 -0.00128 0.00000 0.04678 0.04690 1.99508 A23 1.68053 0.00071 0.00000 0.00368 0.00376 1.68429 A24 2.02978 -0.00028 0.00000 -0.00220 -0.00243 2.02735 A25 2.11764 -0.00055 0.00000 -0.01022 -0.01101 2.10664 A26 2.10033 0.00131 0.00000 -0.00190 -0.00239 2.09794 A27 1.18412 0.00205 0.00000 -0.04480 -0.04482 1.13930 A28 1.76194 -0.00041 0.00000 -0.00885 -0.00875 1.75319 A29 1.85110 -0.00146 0.00000 0.06381 0.06396 1.91507 A30 1.30041 0.00138 0.00000 -0.00611 -0.00618 1.29424 A31 2.14598 -0.00110 0.00000 -0.01272 -0.01343 2.13256 A32 2.10346 0.00094 0.00000 -0.00384 -0.00411 2.09935 A33 2.00333 0.00046 0.00000 0.00360 0.00312 2.00644 A34 1.27545 0.00150 0.00000 -0.06313 -0.06313 1.21233 D1 1.75316 -0.00114 0.00000 0.00362 0.00354 1.75670 D2 -1.63614 -0.00231 0.00000 -0.04636 -0.04637 -1.68250 D3 0.13202 -0.00005 0.00000 -0.00200 -0.00186 0.13017 D4 -2.83916 0.00011 0.00000 0.05087 0.05079 -2.78836 D5 0.45811 0.00009 0.00000 0.06330 0.06318 0.52128 D6 0.04267 -0.00116 0.00000 -0.00143 -0.00139 0.04128 D7 -2.94325 -0.00117 0.00000 0.01099 0.01099 -2.93225 D8 1.53307 0.00178 0.00000 -0.01961 -0.01955 1.51352 D9 -1.45285 0.00176 0.00000 -0.00718 -0.00716 -1.46002 D10 -0.26432 -0.00026 0.00000 -0.00486 -0.00514 -0.26946 D11 -2.28508 0.00021 0.00000 0.00300 0.00311 -2.28196 D12 1.88760 0.00072 0.00000 0.00876 0.00902 1.89662 D13 1.99097 -0.00271 0.00000 0.00574 0.00580 1.99676 D14 -0.26434 -0.00053 0.00000 -0.00591 -0.00622 -0.27056 D15 -2.21721 -0.00156 0.00000 0.00318 0.00303 -2.21418 D16 2.89045 0.00133 0.00000 0.00929 0.00929 2.89974 D17 -0.04455 0.00088 0.00000 0.01323 0.01322 -0.03133 D18 -0.09907 0.00131 0.00000 0.02214 0.02217 -0.07690 D19 -3.03407 0.00085 0.00000 0.02608 0.02610 -3.00798 D20 2.96863 0.00157 0.00000 -0.00839 -0.00832 2.96031 D21 -0.48683 0.00082 0.00000 -0.05538 -0.05531 -0.54214 D22 1.53614 -0.00282 0.00000 -0.01149 -0.01148 1.52466 D23 0.03856 0.00111 0.00000 -0.00527 -0.00523 0.03333 D24 2.86629 0.00036 0.00000 -0.05226 -0.05222 2.81406 D25 -1.39392 -0.00328 0.00000 -0.00837 -0.00840 -1.40232 D26 1.69813 0.00165 0.00000 0.03403 0.03412 1.73225 D27 2.13279 0.00021 0.00000 0.02390 0.02408 2.15687 D28 -1.74470 0.00105 0.00000 -0.01007 -0.00985 -1.75455 D29 -1.31004 -0.00038 0.00000 -0.02020 -0.01989 -1.32993 D30 -0.04985 -0.00079 0.00000 -0.01046 -0.01032 -0.06017 D31 0.38481 -0.00222 0.00000 -0.02059 -0.02036 0.36445 D32 -2.00985 -0.00089 0.00000 0.00266 0.00270 -2.00715 D33 2.15061 0.00030 0.00000 0.01012 0.01030 2.16091 D34 0.10144 0.00177 0.00000 0.02370 0.02399 0.12543 D35 0.09910 0.00194 0.00000 0.02414 0.02469 0.12379 D36 -2.12324 0.00273 0.00000 0.01326 0.01340 -2.10984 D37 -0.04829 -0.00093 0.00000 -0.01069 -0.01075 -0.05904 D38 -1.51218 0.00071 0.00000 -0.03014 -0.03001 -1.54219 D39 1.91147 -0.00139 0.00000 0.02574 0.02576 1.93723 D40 0.02825 0.00125 0.00000 -0.00121 -0.00118 0.02707 D41 2.07847 -0.00162 0.00000 0.06827 0.06813 2.14660 D42 -1.33941 -0.00019 0.00000 0.01116 0.01117 -1.32825 D43 -2.06740 0.00259 0.00000 -0.05832 -0.05816 -2.12556 D44 -0.01718 -0.00028 0.00000 0.01116 0.01116 -0.00602 D45 2.84812 0.00115 0.00000 -0.04595 -0.04581 2.80231 D46 1.36750 0.00068 0.00000 -0.00008 -0.00006 1.36744 D47 -2.86546 -0.00220 0.00000 0.06939 0.06926 -2.79621 D48 -0.00017 -0.00077 0.00000 0.01228 0.01229 0.01213 D49 0.13250 0.00005 0.00000 -0.00157 -0.00131 0.13118 D50 -1.87422 0.00253 0.00000 -0.03600 -0.03591 -1.91013 D51 1.52919 0.00108 0.00000 0.01902 0.01913 1.54832 Item Value Threshold Converged? Maximum Force 0.016661 0.000450 NO RMS Force 0.003360 0.000300 NO Maximum Displacement 0.134902 0.001800 NO RMS Displacement 0.024282 0.001200 NO Predicted change in Energy=-4.762810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214760 1.819821 -0.648699 2 1 0 -0.106999 1.420487 -1.617083 3 1 0 0.378362 2.904679 -0.612354 4 6 0 0.070272 1.096677 0.509154 5 1 0 0.079706 1.614214 1.482343 6 6 0 0.108288 -0.308391 0.512555 7 1 0 0.220278 -0.818107 1.482986 8 6 0 0.256318 -1.020304 -0.655718 9 1 0 0.454668 -2.100266 -0.633390 10 1 0 -0.144920 -0.620209 -1.595095 11 6 0 2.106482 -0.303289 -1.256166 12 1 0 2.506339 -0.815549 -0.373930 13 1 0 2.045078 -0.900904 -2.177628 14 6 0 2.081722 1.067509 -1.319322 15 1 0 2.448536 1.694198 -0.503531 16 1 0 1.988921 1.576430 -2.289914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095794 0.000000 3 H 1.097727 1.856847 0.000000 4 C 1.372748 2.158046 2.149785 0.000000 5 H 2.145193 3.111081 2.478356 1.102284 0.000000 6 C 2.426754 2.751495 3.414994 1.405586 2.153535 7 H 3.391573 3.837816 4.274877 2.153426 2.436379 8 C 2.840437 2.648336 3.927120 2.423458 3.397525 9 H 3.927451 3.698489 5.005571 3.416667 4.291187 10 H 2.641738 2.041166 3.696544 2.724310 3.809688 11 C 2.907787 2.828633 3.700264 3.036842 3.909484 12 H 3.503143 3.657160 4.292462 3.220384 3.903594 13 H 3.618015 3.214732 4.439649 3.887028 4.856325 14 C 2.121617 2.236908 2.603158 2.718476 3.486586 15 H 2.242011 2.801013 2.400569 2.653056 3.092159 16 H 2.429089 2.206785 2.678125 3.427267 4.228054 6 7 8 9 10 6 C 0.000000 7 H 1.101856 0.000000 8 C 1.376080 2.148542 0.000000 9 H 2.154991 2.485542 1.098253 0.000000 10 H 2.145585 3.105980 1.097041 1.864123 0.000000 11 C 2.668554 3.365376 2.073103 2.519020 2.298722 12 H 2.606476 2.945203 2.276824 2.434578 2.925505 13 H 3.367390 4.091069 2.351623 2.520425 2.283468 14 C 3.023793 3.856611 2.851568 3.626652 2.807558 15 H 3.243387 3.901674 3.492492 4.288395 3.643351 16 H 3.865639 4.805900 3.523569 4.314637 3.140266 11 12 13 14 15 11 C 0.000000 12 H 1.095735 0.000000 13 H 1.100003 1.863699 0.000000 14 C 1.372476 2.149413 2.147716 0.000000 15 H 2.161808 2.513756 3.114471 1.092157 0.000000 16 H 2.148441 3.108099 2.480513 1.099846 1.848318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687093 1.320381 0.484898 2 1 0 0.204528 1.040571 1.428084 3 1 0 0.827899 2.397071 0.323911 4 6 0 1.387770 0.405677 -0.261297 5 1 0 2.126499 0.754144 -1.001486 6 6 0 1.056354 -0.960274 -0.257662 7 1 0 1.494962 -1.598623 -1.041383 8 6 0 0.033830 -1.443607 0.526195 9 1 0 -0.331171 -2.471845 0.401060 10 1 0 -0.197948 -0.959765 1.483103 11 6 0 -1.547019 -0.374654 -0.283752 12 1 0 -1.375822 -0.958871 -1.194805 13 1 0 -2.231724 -0.817286 0.454668 14 6 0 -1.271573 0.969502 -0.251151 15 1 0 -0.871527 1.502532 -1.116395 16 1 0 -1.724424 1.609922 0.519854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105748 3.9454323 2.4741676 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 142.8477593086 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998395 -0.001708 -0.004362 -0.056445 Ang= -6.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115655865035 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008161228 0.001305077 -0.000086002 2 1 -0.007218981 0.001631441 -0.003133303 3 1 -0.000942695 0.000502690 -0.000269352 4 6 -0.001672271 -0.003217680 0.004821497 5 1 0.000560563 0.000006581 -0.000014463 6 6 0.000387046 0.003250107 0.003433664 7 1 -0.002109569 -0.000198096 0.000142387 8 6 -0.008338624 -0.001432866 0.002136785 9 1 -0.001723736 -0.000498197 -0.000158205 10 1 -0.004451665 -0.002613586 -0.003727210 11 6 0.005371986 -0.000578192 -0.001356920 12 1 0.007929347 -0.000901272 0.000677326 13 1 0.002629248 -0.000237053 -0.000891531 14 6 0.007378132 0.002560199 -0.003759146 15 1 0.009805066 0.000555227 0.002962840 16 1 0.000557382 -0.000134381 -0.000778368 ------------------------------------------------------------------- Cartesian Forces: Max 0.009805066 RMS 0.003541451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009830105 RMS 0.002025550 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00600 0.00819 0.01028 0.01332 0.01376 Eigenvalues --- 0.01570 0.01693 0.01716 0.01938 0.02064 Eigenvalues --- 0.02108 0.02267 0.02693 0.02999 0.03488 Eigenvalues --- 0.03662 0.04843 0.05348 0.06015 0.06693 Eigenvalues --- 0.07147 0.07903 0.08845 0.08898 0.11203 Eigenvalues --- 0.11843 0.11979 0.14952 0.26591 0.27196 Eigenvalues --- 0.30483 0.33020 0.34125 0.34948 0.35863 Eigenvalues --- 0.36551 0.36959 0.37324 0.45054 0.70643 Eigenvalues --- 0.73424 0.82649 Eigenvectors required to have negative eigenvalues: D5 D21 D47 D43 D41 1 -0.27900 0.26399 -0.23561 0.21421 -0.20890 A29 D4 A34 D45 D26 1 -0.20494 -0.20458 0.20247 0.20169 -0.19236 RFO step: Lambda0=2.116664213D-06 Lambda=-5.67620475D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.03255417 RMS(Int)= 0.00062386 Iteration 2 RMS(Cart)= 0.00060195 RMS(Int)= 0.00028950 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00028950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07075 0.00268 0.00000 0.00210 0.00205 2.07280 R2 2.07440 0.00035 0.00000 0.00036 0.00036 2.07477 R3 2.59412 0.00506 0.00000 -0.00013 0.00003 2.59414 R4 4.23679 0.00983 0.00000 0.15977 0.15988 4.39666 R5 4.22714 0.00754 0.00000 0.14965 0.14942 4.37657 R6 2.08301 0.00000 0.00000 0.00062 0.00062 2.08363 R7 2.65617 -0.00106 0.00000 -0.00173 -0.00156 2.65462 R8 2.08221 0.00000 0.00000 0.00091 0.00091 2.08312 R9 2.60041 0.00451 0.00000 -0.00277 -0.00275 2.59766 R10 2.07540 0.00018 0.00000 0.00084 0.00084 2.07623 R11 2.07311 0.00247 0.00000 0.00302 0.00310 2.07621 R12 4.30257 0.00835 0.00000 0.14763 0.14755 4.45013 R13 4.34396 0.00467 0.00000 0.06890 0.06897 4.41293 R14 4.31513 0.00322 0.00000 0.02824 0.02834 4.34347 R15 2.07064 0.00219 0.00000 0.00506 0.00479 2.07543 R16 2.07870 0.00006 0.00000 0.00007 0.00006 2.07876 R17 2.59360 0.00428 0.00000 0.00340 0.00322 2.59683 R18 2.06388 0.00326 0.00000 0.00417 0.00423 2.06811 R19 2.07841 0.00058 0.00000 -0.00150 -0.00150 2.07690 A1 2.01881 -0.00037 0.00000 -0.00817 -0.00814 2.01067 A2 2.12058 0.00024 0.00000 0.00985 0.00956 2.13015 A3 1.90642 -0.00145 0.00000 0.01892 0.01883 1.92525 A4 2.10409 -0.00013 0.00000 -0.00256 -0.00237 2.10172 A5 1.47539 0.00047 0.00000 0.00874 0.00869 1.48408 A6 1.59154 0.00171 0.00000 -0.02457 -0.02409 1.56744 A7 1.21596 0.00139 0.00000 -0.01896 -0.01892 1.19704 A8 2.09029 -0.00010 0.00000 -0.00295 -0.00292 2.08736 A9 2.12443 0.00033 0.00000 0.00820 0.00809 2.13253 A10 2.05666 -0.00020 0.00000 -0.00238 -0.00245 2.05421 A11 2.05704 -0.00030 0.00000 -0.00187 -0.00206 2.05498 A12 2.11532 0.00063 0.00000 0.01329 0.01275 2.12807 A13 2.09147 -0.00022 0.00000 -0.00248 -0.00281 2.08866 A14 2.10703 -0.00022 0.00000 -0.00656 -0.00647 2.10056 A15 2.09318 0.00101 0.00000 0.03518 0.03458 2.12776 A16 1.52549 0.00204 0.00000 -0.01794 -0.01757 1.50792 A17 2.02873 -0.00091 0.00000 -0.02555 -0.02499 2.00374 A18 1.47810 0.00119 0.00000 0.05434 0.05407 1.53217 A19 2.02041 -0.00307 0.00000 -0.04743 -0.04671 1.97371 A20 1.12166 0.00250 0.00000 0.03716 0.03674 1.15840 A21 1.39270 0.00237 0.00000 0.03954 0.03952 1.43222 A22 1.99508 -0.00051 0.00000 0.00263 0.00226 1.99734 A23 1.68429 0.00050 0.00000 0.02159 0.02177 1.70606 A24 2.02735 -0.00023 0.00000 -0.00636 -0.00635 2.02100 A25 2.10664 -0.00037 0.00000 -0.00270 -0.00277 2.10387 A26 2.09794 0.00082 0.00000 0.00569 0.00570 2.10364 A27 1.13930 0.00093 0.00000 0.00378 0.00325 1.14255 A28 1.75319 -0.00019 0.00000 -0.00764 -0.00755 1.74564 A29 1.91507 -0.00035 0.00000 0.02417 0.02429 1.93936 A30 1.29424 0.00067 0.00000 -0.00839 -0.00852 1.28572 A31 2.13256 -0.00092 0.00000 -0.01052 -0.01078 2.12177 A32 2.09935 0.00066 0.00000 0.00362 0.00375 2.10310 A33 2.00644 0.00037 0.00000 0.00511 0.00525 2.01170 A34 1.21233 0.00037 0.00000 -0.02358 -0.02366 1.18867 D1 1.75670 -0.00033 0.00000 0.01358 0.01344 1.77014 D2 -1.68250 -0.00128 0.00000 0.00977 0.00940 -1.67310 D3 0.13017 -0.00001 0.00000 -0.00306 -0.00299 0.12717 D4 -2.78836 0.00031 0.00000 -0.00738 -0.00707 -2.79544 D5 0.52128 0.00013 0.00000 -0.02738 -0.02728 0.49400 D6 0.04128 -0.00072 0.00000 -0.01216 -0.01214 0.02915 D7 -2.93225 -0.00090 0.00000 -0.03216 -0.03234 -2.96460 D8 1.51352 0.00083 0.00000 -0.01644 -0.01615 1.49737 D9 -1.46002 0.00066 0.00000 -0.03644 -0.03636 -1.49638 D10 -0.26946 -0.00014 0.00000 -0.00327 -0.00320 -0.27266 D11 -2.28196 0.00018 0.00000 0.00130 0.00110 -2.28086 D12 1.89662 0.00049 0.00000 0.00173 0.00144 1.89805 D13 1.99676 -0.00169 0.00000 -0.00822 -0.00842 1.98834 D14 -0.27056 -0.00029 0.00000 -0.00399 -0.00395 -0.27451 D15 -2.21418 -0.00093 0.00000 -0.00321 -0.00318 -2.21736 D16 2.89974 0.00118 0.00000 0.07806 0.07860 2.97834 D17 -0.03133 0.00063 0.00000 0.03044 0.03100 -0.00033 D18 -0.07690 0.00100 0.00000 0.05852 0.05883 -0.01808 D19 -3.00798 0.00045 0.00000 0.01089 0.01122 -2.99675 D20 2.96031 0.00104 0.00000 0.03324 0.03324 2.99355 D21 -0.54214 0.00046 0.00000 0.03797 0.03846 -0.50368 D22 1.52466 -0.00162 0.00000 -0.02029 -0.02011 1.50456 D23 0.03333 0.00049 0.00000 -0.01543 -0.01540 0.01794 D24 2.81406 -0.00009 0.00000 -0.01071 -0.01017 2.80389 D25 -1.40232 -0.00217 0.00000 -0.06897 -0.06874 -1.47106 D26 1.73225 0.00064 0.00000 -0.04972 -0.05023 1.68202 D27 2.15687 -0.00017 0.00000 -0.06408 -0.06446 2.09241 D28 -1.75455 0.00021 0.00000 -0.04209 -0.04239 -1.79694 D29 -1.32993 -0.00060 0.00000 -0.05645 -0.05662 -1.38655 D30 -0.06017 -0.00052 0.00000 -0.01500 -0.01465 -0.07481 D31 0.36445 -0.00133 0.00000 -0.02936 -0.02887 0.33558 D32 -2.00715 -0.00030 0.00000 0.01667 0.01602 -1.99113 D33 2.16091 0.00033 0.00000 0.02679 0.02616 2.18707 D34 0.12543 0.00118 0.00000 0.03512 0.03531 0.16075 D35 0.12379 0.00133 0.00000 0.03794 0.03886 0.16266 D36 -2.10984 0.00170 0.00000 0.02559 0.02633 -2.08351 D37 -0.05904 -0.00063 0.00000 -0.01704 -0.01713 -0.07616 D38 -1.54219 0.00024 0.00000 0.00358 0.00359 -1.53860 D39 1.93723 -0.00066 0.00000 0.01321 0.01314 1.95037 D40 0.02707 0.00066 0.00000 0.01252 0.01223 0.03930 D41 2.14660 -0.00052 0.00000 0.03174 0.03148 2.17808 D42 -1.32825 -0.00005 0.00000 0.02628 0.02615 -1.30210 D43 -2.12556 0.00111 0.00000 -0.00638 -0.00651 -2.13206 D44 -0.00602 -0.00007 0.00000 0.01284 0.01274 0.00672 D45 2.80231 0.00040 0.00000 0.00738 0.00742 2.80973 D46 1.36744 0.00040 0.00000 0.00603 0.00590 1.37335 D47 -2.79621 -0.00078 0.00000 0.02525 0.02515 -2.77105 D48 0.01213 -0.00032 0.00000 0.01979 0.01983 0.03195 D49 0.13118 0.00005 0.00000 -0.00270 -0.00261 0.12858 D50 -1.91013 0.00129 0.00000 -0.00600 -0.00577 -1.91591 D51 1.54832 0.00078 0.00000 -0.00074 -0.00064 1.54768 Item Value Threshold Converged? Maximum Force 0.009830 0.000450 NO RMS Force 0.002026 0.000300 NO Maximum Displacement 0.150275 0.001800 NO RMS Displacement 0.032584 0.001200 NO Predicted change in Energy=-3.199982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187866 1.822785 -0.649601 2 1 0 -0.156542 1.433303 -1.615434 3 1 0 0.337447 2.909758 -0.610318 4 6 0 0.085267 1.092979 0.508558 5 1 0 0.126238 1.608364 1.482440 6 6 0 0.103178 -0.311666 0.511912 7 1 0 0.174798 -0.821588 1.486593 8 6 0 0.224444 -1.039951 -0.647608 9 1 0 0.375146 -2.127504 -0.606966 10 1 0 -0.139706 -0.660794 -1.612355 11 6 0 2.138627 -0.288720 -1.260194 12 1 0 2.551682 -0.799336 -0.379935 13 1 0 2.076057 -0.891923 -2.177966 14 6 0 2.114271 1.083767 -1.323906 15 1 0 2.507207 1.702123 -0.510926 16 1 0 2.001829 1.595397 -2.290086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096880 0.000000 3 H 1.097920 1.853159 0.000000 4 C 1.372762 2.164632 2.148526 0.000000 5 H 2.143682 3.115676 2.473433 1.102609 0.000000 6 C 2.431494 2.763689 3.419335 1.404763 2.151504 7 H 3.399442 3.849272 4.283273 2.151775 2.430441 8 C 2.862971 2.683063 3.951501 2.430119 3.400047 9 H 3.954955 3.738857 5.037403 3.420516 4.287689 10 H 2.683721 2.094167 3.739062 2.761268 3.846759 11 C 2.938834 2.891256 3.727848 3.042016 3.894955 12 H 3.540602 3.720969 4.325885 3.233184 3.892073 13 H 3.642912 3.272250 4.464646 3.888507 4.842706 14 C 2.170685 2.315979 2.645856 2.734020 3.478944 15 H 2.326615 2.896164 2.485180 2.697443 3.106656 16 H 2.456289 2.267155 2.705426 3.428999 4.213070 6 7 8 9 10 6 C 0.000000 7 H 1.102339 0.000000 8 C 1.374625 2.145917 0.000000 9 H 2.150145 2.475590 1.098696 0.000000 10 H 2.166424 3.119014 1.098682 1.851248 0.000000 11 C 2.698878 3.418393 2.145625 2.630151 2.335221 12 H 2.651111 3.022251 2.354905 2.559859 2.963380 13 H 3.385911 4.129010 2.406736 2.624461 2.298465 14 C 3.059732 3.910350 2.922157 3.721668 2.864804 15 H 3.298621 3.974837 3.570527 4.384170 3.715194 16 H 3.884966 4.841813 3.577973 4.397611 3.183691 11 12 13 14 15 11 C 0.000000 12 H 1.098270 0.000000 13 H 1.100034 1.862177 0.000000 14 C 1.374181 2.151391 2.152726 0.000000 15 H 2.158868 2.505281 3.113517 1.094395 0.000000 16 H 2.151578 3.112195 2.490953 1.099050 1.852621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449380 1.427406 0.504493 2 1 0 0.066263 1.063887 1.465857 3 1 0 0.389342 2.513845 0.357957 4 6 0 1.268035 0.663160 -0.289362 5 1 0 1.888541 1.150018 -1.059875 6 6 0 1.221728 -0.740804 -0.279412 7 1 0 1.794086 -1.278577 -1.052949 8 6 0 0.351769 -1.433800 0.528375 9 1 0 0.237605 -2.520919 0.417594 10 1 0 0.003409 -1.029212 1.488614 11 6 0 -1.475643 -0.650603 -0.278395 12 1 0 -1.222862 -1.183741 -1.204711 13 1 0 -2.045245 -1.227048 0.465473 14 6 0 -1.464849 0.722942 -0.238024 15 1 0 -1.212877 1.320082 -1.119860 16 1 0 -2.000786 1.261867 0.555854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3318914 3.8461271 2.4308282 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 142.1145207065 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995312 -0.004001 -0.008224 -0.096287 Ang= -11.10 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) = 0.111230377734 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 -0.011791341 -0.000273211 0.008787610 2 1 -0.002047273 -0.000144251 -0.001690527 3 1 0.000262552 0.000117083 -0.000298758 4 6 -0.001621244 0.009455278 -0.003902151 5 1 0.000984604 -0.000021793 -0.000048723 6 6 -0.000619750 -0.009328541 -0.005415087 7 1 0.000144648 -0.000063678 -0.000075492 8 6 -0.014210335 -0.000421451 0.009548057 9 1 0.001314873 0.000401480 -0.000152553 10 1 -0.000995992 0.000200918 -0.000872660 11 6 0.013567064 0.012855743 -0.004045315 12 1 0.002193803 -0.000379118 -0.000176901 13 1 -0.000850242 0.000005185 0.000648891 14 6 0.011248100 -0.013075018 -0.004443961 15 1 0.003629364 0.000559740 0.002086702 16 1 -0.001208832 0.000111634 0.000050868 ------------------------------------------------------------------- Cartesian Forces: Max 0.014210335 RMS 0.005503636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009629450 RMS 0.002268622 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02523 0.00870 0.01073 0.01328 0.01417 Eigenvalues --- 0.01604 0.01671 0.01725 0.01836 0.01993 Eigenvalues --- 0.02109 0.02403 0.02874 0.03020 0.03194 Eigenvalues --- 0.03623 0.04763 0.05334 0.05995 0.06602 Eigenvalues --- 0.07131 0.07857 0.08489 0.08872 0.10676 Eigenvalues --- 0.11955 0.12003 0.14988 0.26629 0.27093 Eigenvalues --- 0.30478 0.32972 0.34132 0.34910 0.35873 Eigenvalues --- 0.36545 0.36958 0.37301 0.44999 0.70697 Eigenvalues --- 0.73531 0.82504 Eigenvectors required to have negative eigenvalues: D21 D5 D27 R4 R12 1 0.25614 -0.25075 -0.22916 0.21932 0.21869 D26 A19 R5 D45 A20 1 -0.21001 -0.20997 0.20631 0.19997 0.19933 RFO step: Lambda0=6.325167342D-03 Lambda=-4.11782624D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.03812878 RMS(Int)= 0.00200532 Iteration 2 RMS(Cart)= 0.00164965 RMS(Int)= 0.00102611 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00102610 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07280 0.00165 0.00000 0.00440 0.00429 2.07709 R2 2.07477 0.00014 0.00000 0.00151 0.00151 2.07627 R3 2.59414 -0.00529 0.00000 0.01554 0.01598 2.61012 R4 4.39666 0.00810 0.00000 0.06548 0.06548 4.46214 R5 4.37657 0.00601 0.00000 0.04466 0.04438 4.42095 R6 2.08363 -0.00002 0.00000 -0.00159 -0.00159 2.08204 R7 2.65462 0.00637 0.00000 -0.00962 -0.00901 2.64561 R8 2.08312 -0.00003 0.00000 -0.00184 -0.00184 2.08128 R9 2.59766 -0.00581 0.00000 0.01450 0.01469 2.61235 R10 2.07623 -0.00022 0.00000 -0.00003 -0.00003 2.07620 R11 2.07621 0.00101 0.00000 0.00279 0.00272 2.07893 R12 4.45013 0.00704 0.00000 0.02737 0.02710 4.47723 R13 4.41293 0.00488 0.00000 0.07075 0.07128 4.48421 R14 4.34347 0.00250 0.00000 0.09665 0.09658 4.44005 R15 2.07543 0.00009 0.00000 0.00026 -0.00035 2.07508 R16 2.07876 -0.00134 0.00000 0.00105 0.00120 2.07997 R17 2.59683 -0.00963 0.00000 0.01277 0.01215 2.60897 R18 2.06811 0.00210 0.00000 0.00695 0.00695 2.07506 R19 2.07690 0.00013 0.00000 0.00176 0.00176 2.07867 A1 2.01067 0.00013 0.00000 -0.00564 -0.00540 2.00526 A2 2.13015 -0.00008 0.00000 -0.00883 -0.01253 2.11761 A3 1.92525 -0.00333 0.00000 0.06181 0.06172 1.98697 A4 2.10172 0.00020 0.00000 -0.00756 -0.00735 2.09437 A5 1.48408 0.00038 0.00000 -0.02570 -0.02569 1.45840 A6 1.56744 0.00208 0.00000 0.03256 0.03334 1.60078 A7 1.19704 0.00328 0.00000 -0.06292 -0.06324 1.13380 A8 2.08736 0.00033 0.00000 0.00134 0.00172 2.08909 A9 2.13253 -0.00082 0.00000 -0.01894 -0.02018 2.11234 A10 2.05421 0.00041 0.00000 0.01243 0.01260 2.06681 A11 2.05498 0.00008 0.00000 0.01283 0.01308 2.06806 A12 2.12807 0.00000 0.00000 -0.02496 -0.02686 2.10121 A13 2.08866 -0.00014 0.00000 0.00330 0.00316 2.09181 A14 2.10056 -0.00009 0.00000 0.00204 0.00245 2.10301 A15 2.12776 0.00012 0.00000 -0.03723 -0.04177 2.08599 A16 1.50792 0.00242 0.00000 0.05312 0.05379 1.56172 A17 2.00374 0.00038 0.00000 0.01260 0.01413 2.01787 A18 1.53217 0.00017 0.00000 -0.08044 -0.08110 1.45107 A19 1.97371 -0.00392 0.00000 0.09094 0.09263 2.06633 A20 1.15840 0.00349 0.00000 -0.08749 -0.08847 1.06993 A21 1.43222 0.00266 0.00000 -0.08843 -0.08819 1.34403 A22 1.99734 -0.00221 0.00000 0.06641 0.06631 2.06365 A23 1.70606 0.00018 0.00000 -0.01978 -0.01883 1.68722 A24 2.02100 -0.00058 0.00000 -0.00120 -0.00194 2.01906 A25 2.10387 0.00111 0.00000 -0.01432 -0.01578 2.08809 A26 2.10364 0.00040 0.00000 -0.00611 -0.00619 2.09745 A27 1.14255 0.00259 0.00000 -0.06885 -0.06967 1.07288 A28 1.74564 0.00047 0.00000 0.00032 0.00052 1.74615 A29 1.93936 -0.00232 0.00000 0.07402 0.07464 2.01400 A30 1.28572 0.00001 0.00000 -0.00006 -0.00028 1.28544 A31 2.12177 0.00045 0.00000 -0.01766 -0.02021 2.10156 A32 2.10310 0.00016 0.00000 -0.00793 -0.00786 2.09523 A33 2.01170 -0.00001 0.00000 0.00082 -0.00012 2.01158 A34 1.18867 0.00237 0.00000 -0.07207 -0.07239 1.11628 D1 1.77014 -0.00131 0.00000 -0.00288 -0.00311 1.76703 D2 -1.67310 -0.00037 0.00000 -0.08365 -0.08391 -1.75701 D3 0.12717 -0.00015 0.00000 -0.00116 -0.00090 0.12627 D4 -2.79544 -0.00149 0.00000 0.09565 0.09590 -2.69954 D5 0.49400 -0.00092 0.00000 0.13636 0.13585 0.62985 D6 0.02915 -0.00052 0.00000 0.01106 0.01131 0.04046 D7 -2.96460 0.00005 0.00000 0.05178 0.05126 -2.91334 D8 1.49737 0.00114 0.00000 0.00093 0.00140 1.49876 D9 -1.49638 0.00172 0.00000 0.04164 0.04134 -1.45503 D10 -0.27266 0.00014 0.00000 -0.00057 -0.00132 -0.27398 D11 -2.28086 0.00011 0.00000 0.01015 0.01007 -2.27079 D12 1.89805 0.00014 0.00000 0.01968 0.01996 1.91801 D13 1.98834 -0.00042 0.00000 0.01731 0.01647 2.00481 D14 -0.27451 0.00000 0.00000 -0.00230 -0.00324 -0.27774 D15 -2.21736 -0.00037 0.00000 0.00896 0.00813 -2.20923 D16 2.97834 -0.00030 0.00000 -0.08542 -0.08440 2.89394 D17 -0.00033 0.00016 0.00000 -0.02371 -0.02265 -0.02298 D18 -0.01808 0.00027 0.00000 -0.04461 -0.04412 -0.06219 D19 -2.99675 0.00072 0.00000 0.01711 0.01764 -2.97912 D20 2.99355 -0.00030 0.00000 -0.05801 -0.05774 2.93582 D21 -0.50368 0.00114 0.00000 -0.13133 -0.12963 -0.63331 D22 1.50456 -0.00194 0.00000 0.00438 0.00493 1.50949 D23 0.01794 0.00014 0.00000 0.00407 0.00401 0.02194 D24 2.80389 0.00158 0.00000 -0.06925 -0.06789 2.73601 D25 -1.47106 -0.00150 0.00000 0.06646 0.06667 -1.40439 D26 1.68202 0.00037 0.00000 0.11540 0.11352 1.79554 D27 2.09241 -0.00036 0.00000 0.11530 0.11439 2.20679 D28 -1.79694 0.00165 0.00000 0.04454 0.04349 -1.75345 D29 -1.38655 0.00093 0.00000 0.04444 0.04435 -1.34219 D30 -0.07481 -0.00004 0.00000 0.00191 0.00096 -0.07385 D31 0.33558 -0.00077 0.00000 0.00181 0.00182 0.33740 D32 -1.99113 -0.00015 0.00000 -0.00498 -0.00838 -1.99951 D33 2.18707 0.00015 0.00000 -0.01039 -0.01195 2.17512 D34 0.16075 0.00031 0.00000 -0.00266 -0.00087 0.15987 D35 0.16266 0.00044 0.00000 -0.00460 -0.00301 0.15965 D36 -2.08351 0.00015 0.00000 -0.00916 -0.00659 -2.09010 D37 -0.07616 -0.00015 0.00000 0.00303 0.00240 -0.07376 D38 -1.53860 0.00196 0.00000 -0.04504 -0.04548 -1.58408 D39 1.95037 -0.00096 0.00000 0.02223 0.02159 1.97197 D40 0.03930 0.00025 0.00000 -0.02435 -0.02462 0.01467 D41 2.17808 -0.00213 0.00000 0.06292 0.06216 2.24024 D42 -1.30210 -0.00003 0.00000 -0.02411 -0.02423 -1.32632 D43 -2.13206 0.00234 0.00000 -0.08608 -0.08597 -2.21803 D44 0.00672 -0.00005 0.00000 0.00119 0.00082 0.00754 D45 2.80973 0.00205 0.00000 -0.08584 -0.08557 2.72416 D46 1.37335 -0.00054 0.00000 -0.01649 -0.01657 1.35678 D47 -2.77105 -0.00292 0.00000 0.07079 0.07022 -2.70084 D48 0.03195 -0.00082 0.00000 -0.01625 -0.01617 0.01578 D49 0.12858 -0.00009 0.00000 -0.00004 0.00049 0.12906 D50 -1.91591 0.00097 0.00000 -0.05303 -0.05237 -1.96828 D51 1.54768 -0.00105 0.00000 0.03111 0.03127 1.57895 Item Value Threshold Converged? Maximum Force 0.009629 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.187204 0.001800 NO RMS Displacement 0.038744 0.001200 NO Predicted change in Energy= 1.325906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206659 1.802793 -0.662656 2 1 0 -0.196338 1.430174 -1.614956 3 1 0 0.390632 2.885517 -0.630364 4 6 0 0.044567 1.094528 0.512012 5 1 0 0.062481 1.626200 1.476840 6 6 0 0.080535 -0.304973 0.521684 7 1 0 0.185434 -0.821149 1.488928 8 6 0 0.253117 -1.008262 -0.655863 9 1 0 0.474211 -2.084268 -0.635315 10 1 0 -0.207284 -0.634924 -1.582642 11 6 0 2.119467 -0.305440 -1.253223 12 1 0 2.600684 -0.810046 -0.404932 13 1 0 2.050043 -0.893406 -2.181098 14 6 0 2.094635 1.074073 -1.302339 15 1 0 2.558622 1.667161 -0.503135 16 1 0 1.990344 1.589018 -2.268734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099148 0.000000 3 H 1.098717 1.852560 0.000000 4 C 1.381216 2.166722 2.152307 0.000000 5 H 2.151608 3.108797 2.476666 1.101767 0.000000 6 C 2.421001 2.766338 3.406259 1.399997 2.154548 7 H 3.393352 3.853349 4.274679 2.155001 2.450466 8 C 2.811447 2.658541 3.896290 2.414364 3.394872 9 H 3.896355 3.709533 4.970491 3.406714 4.289324 10 H 2.638217 2.065380 3.695652 2.728004 3.813907 11 C 2.907275 2.916532 3.682259 3.062869 3.926279 12 H 3.553126 3.782337 4.311883 3.316914 3.989841 13 H 3.601835 3.281123 4.408932 3.902134 4.866141 14 C 2.122423 2.339465 2.576142 2.737711 3.486879 15 H 2.361265 2.980287 2.490133 2.771083 3.186330 16 H 2.409713 2.287845 2.631396 3.429739 4.212762 6 7 8 9 10 6 C 0.000000 7 H 1.101364 0.000000 8 C 1.382396 2.154001 0.000000 9 H 2.158592 2.488227 1.098678 0.000000 10 H 2.149394 3.102168 1.100122 1.860769 0.000000 11 C 2.703246 3.394971 2.081840 2.500582 2.372940 12 H 2.732191 3.069244 2.369246 2.489701 3.049976 13 H 3.395622 4.117169 2.359762 2.508156 2.349572 14 C 3.047200 3.876607 2.853986 3.611899 2.880637 15 H 3.328736 3.973918 3.535048 4.293654 3.757015 16 H 3.875694 4.815249 3.516415 4.296481 3.200970 11 12 13 14 15 11 C 0.000000 12 H 1.098087 0.000000 13 H 1.100671 1.861430 0.000000 14 C 1.380610 2.147400 2.155267 0.000000 15 H 2.155607 2.479509 3.103339 1.098073 0.000000 16 H 2.153347 3.098674 2.484687 1.099984 1.856444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580296 1.354824 0.488894 2 1 0 0.216440 1.054104 1.481518 3 1 0 0.613508 2.439597 0.317592 4 6 0 1.361798 0.510719 -0.275631 5 1 0 2.045054 0.933150 -1.029688 6 6 0 1.146457 -0.872613 -0.272179 7 1 0 1.620262 -1.480034 -1.059294 8 6 0 0.158968 -1.424673 0.522248 9 1 0 -0.143408 -2.472412 0.388436 10 1 0 -0.041593 -0.994823 1.514857 11 6 0 -1.530547 -0.496943 -0.264461 12 1 0 -1.414533 -1.046305 -1.208144 13 1 0 -2.159093 -0.983745 0.496742 14 6 0 -1.351808 0.871908 -0.244893 15 1 0 -1.101926 1.413076 -1.167097 16 1 0 -1.825694 1.478071 0.541213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4280769 3.8613841 2.4602418 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 142.4136697383 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998391 0.003450 0.001066 0.056592 Ang= 6.50 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) = 0.112236118208 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001074519 0.000726161 -0.002954487 2 1 -0.001775439 0.000261773 -0.000850340 3 1 -0.000780296 0.000278273 0.000039773 4 6 0.000920480 -0.005270806 0.002914015 5 1 0.000249557 -0.000069021 0.000007441 6 6 0.002964155 0.006293066 0.002822676 7 1 -0.002169012 -0.000072187 0.000170704 8 6 0.000943419 -0.001746410 -0.002269369 9 1 -0.002072220 -0.000644813 0.000362310 10 1 -0.000060155 -0.001678846 -0.002163987 11 6 -0.004146249 -0.003944718 0.001076564 12 1 0.002536286 -0.001058244 0.000278977 13 1 0.001378667 0.000277746 -0.000376212 14 6 -0.001833122 0.006553246 0.000763167 15 1 0.002564995 0.000038087 0.000342033 16 1 0.000204416 0.000056693 -0.000163264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006553246 RMS 0.002198861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005972854 RMS 0.001023356 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03857 0.00871 0.01057 0.01364 0.01404 Eigenvalues --- 0.01586 0.01694 0.01783 0.01962 0.02046 Eigenvalues --- 0.02137 0.02283 0.02777 0.02925 0.03325 Eigenvalues --- 0.03613 0.04617 0.05197 0.05902 0.06487 Eigenvalues --- 0.06977 0.07709 0.08574 0.08667 0.10727 Eigenvalues --- 0.11770 0.11914 0.14825 0.26022 0.26603 Eigenvalues --- 0.30394 0.32909 0.34078 0.34902 0.35837 Eigenvalues --- 0.36530 0.36924 0.37259 0.44908 0.70484 Eigenvalues --- 0.73161 0.82404 Eigenvectors required to have negative eigenvalues: D5 D21 D47 A19 D45 1 0.26007 -0.25342 0.21795 0.21617 -0.21570 D4 A20 D27 D43 D26 1 0.20753 -0.20691 0.20346 -0.19220 0.18896 RFO step: Lambda0=7.235862551D-05 Lambda=-1.00095998D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01835251 RMS(Int)= 0.00030136 Iteration 2 RMS(Cart)= 0.00026629 RMS(Int)= 0.00012437 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07709 0.00077 0.00000 0.00358 0.00358 2.08067 R2 2.07627 0.00014 0.00000 0.00010 0.00010 2.07637 R3 2.61012 0.00328 0.00000 0.00002 0.00003 2.61015 R4 4.46214 0.00021 0.00000 0.05752 0.05754 4.51969 R5 4.42095 0.00036 0.00000 0.05477 0.05466 4.47561 R6 2.08204 -0.00002 0.00000 0.00031 0.00031 2.08235 R7 2.64561 -0.00342 0.00000 -0.00550 -0.00548 2.64013 R8 2.08128 -0.00002 0.00000 0.00089 0.00089 2.08217 R9 2.61235 0.00394 0.00000 -0.00008 -0.00007 2.61228 R10 2.07620 0.00022 0.00000 0.00094 0.00094 2.07714 R11 2.07893 0.00113 0.00000 0.00440 0.00438 2.08331 R12 4.47723 0.00066 0.00000 0.05946 0.05942 4.53665 R13 4.48421 -0.00030 0.00000 0.01536 0.01542 4.49963 R14 4.44005 -0.00012 0.00000 -0.00151 -0.00145 4.43860 R15 2.07508 0.00151 0.00000 0.00627 0.00623 2.08131 R16 2.07997 0.00056 0.00000 -0.00137 -0.00135 2.07861 R17 2.60897 0.00597 0.00000 0.00445 0.00443 2.61341 R18 2.07506 0.00060 0.00000 0.00209 0.00212 2.07718 R19 2.07867 0.00015 0.00000 -0.00014 -0.00014 2.07853 A1 2.00526 -0.00020 0.00000 -0.00003 -0.00003 2.00523 A2 2.11761 0.00011 0.00000 -0.00386 -0.00400 2.11361 A3 1.98697 0.00102 0.00000 0.02260 0.02255 2.00951 A4 2.09437 -0.00009 0.00000 0.00018 0.00022 2.09459 A5 1.45840 0.00013 0.00000 -0.00224 -0.00226 1.45614 A6 1.60078 -0.00068 0.00000 -0.01000 -0.00980 1.59098 A7 1.13380 -0.00106 0.00000 -0.02289 -0.02287 1.11094 A8 2.08909 -0.00030 0.00000 -0.00106 -0.00100 2.08809 A9 2.11234 0.00089 0.00000 0.00250 0.00243 2.11477 A10 2.06681 -0.00048 0.00000 -0.00016 -0.00017 2.06665 A11 2.06806 -0.00044 0.00000 -0.00180 -0.00190 2.06616 A12 2.10121 0.00070 0.00000 0.01165 0.01140 2.11261 A13 2.09181 -0.00005 0.00000 -0.00317 -0.00335 2.08846 A14 2.10301 0.00004 0.00000 -0.00794 -0.00796 2.09504 A15 2.08599 0.00053 0.00000 0.02590 0.02582 2.11181 A16 1.56172 -0.00078 0.00000 -0.00888 -0.00872 1.55300 A17 2.01787 -0.00068 0.00000 -0.01810 -0.01789 1.99998 A18 1.45107 0.00096 0.00000 0.03209 0.03205 1.48312 A19 2.06633 0.00012 0.00000 -0.02615 -0.02603 2.04030 A20 1.06993 -0.00019 0.00000 0.01873 0.01847 1.08841 A21 1.34403 0.00015 0.00000 0.02630 0.02616 1.37019 A22 2.06365 0.00056 0.00000 0.00233 0.00200 2.06565 A23 1.68722 0.00037 0.00000 0.01780 0.01794 1.70517 A24 2.01906 -0.00008 0.00000 -0.00798 -0.00801 2.01105 A25 2.08809 -0.00060 0.00000 0.00131 0.00127 2.08936 A26 2.09745 0.00035 0.00000 -0.00020 -0.00028 2.09716 A27 1.07288 -0.00059 0.00000 -0.00006 -0.00026 1.07262 A28 1.74615 -0.00029 0.00000 -0.00694 -0.00698 1.73918 A29 2.01400 0.00101 0.00000 0.02549 0.02557 2.03956 A30 1.28544 0.00011 0.00000 -0.00051 -0.00053 1.28491 A31 2.10156 -0.00064 0.00000 -0.00412 -0.00425 2.09731 A32 2.09523 0.00034 0.00000 -0.00077 -0.00079 2.09444 A33 2.01158 0.00006 0.00000 -0.00261 -0.00264 2.00894 A34 1.11628 -0.00098 0.00000 -0.02407 -0.02413 1.09215 D1 1.76703 0.00062 0.00000 0.00605 0.00607 1.77310 D2 -1.75701 0.00010 0.00000 -0.00414 -0.00420 -1.76122 D3 0.12627 0.00006 0.00000 -0.00246 -0.00245 0.12383 D4 -2.69954 0.00050 0.00000 0.00574 0.00589 -2.69364 D5 0.62985 -0.00012 0.00000 -0.00225 -0.00217 0.62769 D6 0.04046 -0.00006 0.00000 -0.00506 -0.00502 0.03544 D7 -2.91334 -0.00068 0.00000 -0.01305 -0.01308 -2.92642 D8 1.49876 -0.00030 0.00000 -0.01344 -0.01331 1.48546 D9 -1.45503 -0.00092 0.00000 -0.02142 -0.02137 -1.47640 D10 -0.27398 -0.00006 0.00000 0.00195 0.00197 -0.27201 D11 -2.27079 0.00002 0.00000 0.00122 0.00118 -2.26961 D12 1.91801 0.00004 0.00000 -0.00016 -0.00028 1.91773 D13 2.00481 -0.00046 0.00000 0.00725 0.00722 2.01203 D14 -0.27774 -0.00007 0.00000 0.00153 0.00153 -0.27621 D15 -2.20923 -0.00004 0.00000 0.00807 0.00804 -2.20119 D16 2.89394 0.00142 0.00000 0.04734 0.04758 2.94152 D17 -0.02298 0.00039 0.00000 0.01434 0.01459 -0.00839 D18 -0.06219 0.00079 0.00000 0.03955 0.03971 -0.02248 D19 -2.97912 -0.00024 0.00000 0.00655 0.00672 -2.97239 D20 2.93582 0.00077 0.00000 0.01872 0.01872 2.95454 D21 -0.63331 0.00030 0.00000 0.01412 0.01434 -0.61896 D22 1.50949 0.00011 0.00000 -0.01409 -0.01406 1.49542 D23 0.02194 -0.00023 0.00000 -0.01494 -0.01490 0.00704 D24 2.73601 -0.00069 0.00000 -0.01954 -0.01928 2.71673 D25 -1.40439 -0.00088 0.00000 -0.04775 -0.04768 -1.45207 D26 1.79554 -0.00095 0.00000 -0.02967 -0.02983 1.76571 D27 2.20679 -0.00100 0.00000 -0.04059 -0.04077 2.16603 D28 -1.75345 -0.00124 0.00000 -0.03231 -0.03234 -1.78579 D29 -1.34219 -0.00129 0.00000 -0.04322 -0.04328 -1.38548 D30 -0.07385 -0.00037 0.00000 -0.01686 -0.01662 -0.09047 D31 0.33740 -0.00042 0.00000 -0.02777 -0.02756 0.30984 D32 -1.99951 0.00055 0.00000 0.02252 0.02224 -1.97726 D33 2.17512 0.00047 0.00000 0.03189 0.03162 2.20674 D34 0.15987 0.00072 0.00000 0.03846 0.03841 0.19828 D35 0.15965 0.00076 0.00000 0.04081 0.04127 0.20092 D36 -2.09010 0.00091 0.00000 0.02382 0.02407 -2.06603 D37 -0.07376 -0.00039 0.00000 -0.01867 -0.01879 -0.09255 D38 -1.58408 -0.00062 0.00000 -0.00670 -0.00666 -1.59075 D39 1.97197 0.00012 0.00000 0.01060 0.01060 1.98257 D40 0.01467 0.00022 0.00000 0.00717 0.00709 0.02176 D41 2.24024 0.00089 0.00000 0.03250 0.03241 2.27265 D42 -1.32632 0.00023 0.00000 0.01163 0.01159 -1.31473 D43 -2.21803 -0.00045 0.00000 -0.01108 -0.01115 -2.22918 D44 0.00754 0.00022 0.00000 0.01425 0.01417 0.02171 D45 2.72416 -0.00044 0.00000 -0.00662 -0.00665 2.71751 D46 1.35678 0.00044 0.00000 0.00883 0.00879 1.36556 D47 -2.70084 0.00110 0.00000 0.03416 0.03410 -2.66673 D48 0.01578 0.00045 0.00000 0.01328 0.01328 0.02906 D49 0.12906 0.00007 0.00000 -0.00201 -0.00197 0.12709 D50 -1.96828 0.00010 0.00000 -0.01254 -0.01251 -1.98079 D51 1.57895 0.00065 0.00000 0.00694 0.00688 1.58583 Item Value Threshold Converged? Maximum Force 0.005973 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.079680 0.001800 NO RMS Displacement 0.018334 0.001200 NO Predicted change in Energy=-4.839095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203036 1.802432 -0.666013 2 1 0 -0.222580 1.430799 -1.611016 3 1 0 0.385159 2.885563 -0.635158 4 6 0 0.057720 1.092544 0.509891 5 1 0 0.091984 1.623590 1.474810 6 6 0 0.080701 -0.304336 0.518757 7 1 0 0.153969 -0.820806 1.489288 8 6 0 0.239985 -1.022127 -0.651847 9 1 0 0.432046 -2.103667 -0.612266 10 1 0 -0.199921 -0.668666 -1.598906 11 6 0 2.126094 -0.294247 -1.253780 12 1 0 2.618648 -0.804544 -0.411145 13 1 0 2.065154 -0.877728 -2.184229 14 6 0 2.099751 1.087772 -1.297352 15 1 0 2.585930 1.674758 -0.505324 16 1 0 1.990133 1.605657 -2.261500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101041 0.000000 3 H 1.098769 1.854180 0.000000 4 C 1.381233 2.165925 2.152503 0.000000 5 H 2.151149 3.107804 2.475984 1.101932 0.000000 6 C 2.420148 2.763803 3.405829 1.397097 2.151990 7 H 3.395453 3.850117 4.278304 2.151602 2.445224 8 C 2.824836 2.674101 3.910421 2.419646 3.397704 9 H 3.913175 3.730749 4.989502 3.408096 4.285321 10 H 2.671888 2.099622 3.728762 2.759577 3.845436 11 C 2.905113 2.935927 3.677599 3.051539 3.906521 12 H 3.563210 3.809072 4.319207 3.317470 3.979535 13 H 3.599405 3.300242 4.402767 3.894874 4.851656 14 C 2.122935 2.368390 2.571065 2.726910 3.464551 15 H 2.391716 3.028168 2.515214 2.785943 3.184858 16 H 2.403750 2.312964 2.618986 3.417325 4.190860 6 7 8 9 10 6 C 0.000000 7 H 1.101834 0.000000 8 C 1.382357 2.152298 0.000000 9 H 2.154124 2.477820 1.099174 0.000000 10 H 2.167022 3.112126 1.102440 1.852585 0.000000 11 C 2.706589 3.419205 2.109393 2.560340 2.381102 12 H 2.748837 3.112323 2.400692 2.551353 3.061629 13 H 3.401906 4.141328 2.387528 2.577021 2.348803 14 C 3.051685 3.897961 2.885668 3.665496 2.909381 15 H 3.352868 4.015065 3.577445 4.350534 3.801122 16 H 3.876059 4.829868 3.543903 4.348183 3.226130 11 12 13 14 15 11 C 0.000000 12 H 1.101384 0.000000 13 H 1.099954 1.858907 0.000000 14 C 1.382956 2.153016 2.156603 0.000000 15 H 2.156065 2.481306 3.099212 1.099196 0.000000 16 H 2.154906 3.102888 2.485719 1.099910 1.855776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448299 1.401118 0.500070 2 1 0 0.143555 1.060487 1.501765 3 1 0 0.374157 2.485317 0.337863 4 6 0 1.292525 0.641147 -0.285762 5 1 0 1.914112 1.132855 -1.051338 6 6 0 1.223746 -0.754248 -0.281079 7 1 0 1.776536 -1.308491 -1.056499 8 6 0 0.314017 -1.420463 0.518584 9 1 0 0.149550 -2.498913 0.384126 10 1 0 0.048422 -1.036919 1.517447 11 6 0 -1.480077 -0.633238 -0.263109 12 1 0 -1.328638 -1.168200 -1.213861 13 1 0 -2.061172 -1.179239 0.494591 14 6 0 -1.431862 0.748666 -0.238953 15 1 0 -1.263579 1.311825 -1.167805 16 1 0 -1.952830 1.303379 0.555206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3885080 3.8517692 2.4517664 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 142.1968134391 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998801 -0.003192 -0.002687 -0.048777 Ang= -5.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111734713952 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.000910628 0.000325241 -0.002462036 2 1 0.000224268 0.000157933 -0.000002384 3 1 -0.000628578 0.000193789 -0.000031737 4 6 0.000426786 -0.001321017 0.001685147 5 1 0.000346926 -0.000044373 0.000033767 6 6 0.000676866 0.001284617 0.000705717 7 1 -0.000700823 -0.000076415 -0.000002523 8 6 0.000232520 -0.000682840 -0.002002061 9 1 -0.000065669 0.000057863 0.000170676 10 1 0.000934413 -0.000139680 0.000642386 11 6 -0.000938733 -0.001574143 0.001740993 12 1 -0.000043919 0.000243586 -0.000921486 13 1 -0.000382842 0.000068994 -0.000156355 14 6 -0.001243434 0.001647501 0.000427802 15 1 0.000345832 -0.000121824 0.000384285 16 1 -0.000094242 -0.000019232 -0.000212191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462036 RMS 0.000836987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758314 RMS 0.000351433 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04033 0.00825 0.00897 0.01275 0.01409 Eigenvalues --- 0.01608 0.01719 0.01808 0.01983 0.02060 Eigenvalues --- 0.02112 0.02437 0.02737 0.02953 0.03325 Eigenvalues --- 0.03607 0.04583 0.05193 0.05932 0.06482 Eigenvalues --- 0.06946 0.07713 0.08582 0.08646 0.10737 Eigenvalues --- 0.11866 0.11935 0.14840 0.25993 0.26507 Eigenvalues --- 0.30396 0.32889 0.34082 0.34899 0.35842 Eigenvalues --- 0.36526 0.36932 0.37255 0.44875 0.70517 Eigenvalues --- 0.73205 0.82333 Eigenvectors required to have negative eigenvalues: D5 D21 D47 D45 D4 1 -0.26071 0.25279 -0.23387 0.22244 -0.20896 D43 A19 A20 D27 A29 1 0.20609 -0.20427 0.20084 -0.18976 -0.18653 RFO step: Lambda0=3.403099299D-05 Lambda=-1.54211403D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00905455 RMS(Int)= 0.00006253 Iteration 2 RMS(Cart)= 0.00007313 RMS(Int)= 0.00002074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08067 -0.00031 0.00000 -0.00086 -0.00088 2.07978 R2 2.07637 0.00009 0.00000 0.00023 0.00023 2.07660 R3 2.61015 0.00176 0.00000 0.00149 0.00148 2.61163 R4 4.51969 -0.00036 0.00000 0.02665 0.02663 4.54632 R5 4.47561 -0.00047 0.00000 0.00948 0.00951 4.48512 R6 2.08235 0.00002 0.00000 -0.00012 -0.00012 2.08223 R7 2.64013 -0.00055 0.00000 0.00047 0.00047 2.64060 R8 2.08217 -0.00001 0.00000 -0.00013 -0.00013 2.08203 R9 2.61228 0.00098 0.00000 -0.00162 -0.00160 2.61067 R10 2.07714 -0.00006 0.00000 -0.00050 -0.00050 2.07663 R11 2.08331 -0.00078 0.00000 -0.00353 -0.00352 2.07979 R12 4.53665 -0.00046 0.00000 0.01429 0.01429 4.55093 R13 4.49963 -0.00053 0.00000 -0.00695 -0.00694 4.49270 R14 4.43860 -0.00043 0.00000 -0.03317 -0.03319 4.40541 R15 2.08131 -0.00071 0.00000 -0.00302 -0.00300 2.07831 R16 2.07861 0.00025 0.00000 0.00240 0.00240 2.08101 R17 2.61341 0.00138 0.00000 0.00049 0.00049 2.61390 R18 2.07718 0.00015 0.00000 0.00169 0.00170 2.07888 R19 2.07853 0.00019 0.00000 0.00070 0.00070 2.07923 A1 2.00523 -0.00019 0.00000 -0.00566 -0.00567 1.99956 A2 2.11361 0.00016 0.00000 0.00758 0.00757 2.12118 A3 2.00951 0.00057 0.00000 0.00213 0.00215 2.01166 A4 2.09459 -0.00004 0.00000 -0.00181 -0.00177 2.09282 A5 1.45614 0.00019 0.00000 0.01224 0.01224 1.46838 A6 1.59098 -0.00058 0.00000 -0.01449 -0.01448 1.57651 A7 1.11094 -0.00047 0.00000 -0.00298 -0.00301 1.10793 A8 2.08809 0.00006 0.00000 -0.00019 -0.00016 2.08793 A9 2.11477 -0.00006 0.00000 0.00058 0.00053 2.11530 A10 2.06665 0.00002 0.00000 -0.00042 -0.00039 2.06626 A11 2.06616 0.00004 0.00000 0.00126 0.00123 2.06739 A12 2.11261 -0.00001 0.00000 -0.00004 -0.00009 2.11252 A13 2.08846 0.00001 0.00000 0.00125 0.00123 2.08969 A14 2.09504 -0.00003 0.00000 0.00066 0.00065 2.09569 A15 2.11181 0.00000 0.00000 -0.00085 -0.00089 2.11092 A16 1.55300 -0.00032 0.00000 0.00302 0.00299 1.55599 A17 1.99998 0.00004 0.00000 0.00428 0.00428 2.00426 A18 1.48312 0.00007 0.00000 -0.00165 -0.00162 1.48151 A19 2.04030 0.00022 0.00000 -0.01120 -0.01120 2.02910 A20 1.08841 -0.00021 0.00000 0.00800 0.00800 1.09641 A21 1.37019 -0.00011 0.00000 0.01130 0.01130 1.38149 A22 2.06565 0.00024 0.00000 0.00244 0.00240 2.06806 A23 1.70517 -0.00006 0.00000 0.00200 0.00197 1.70714 A24 2.01105 0.00002 0.00000 0.00100 0.00100 2.01205 A25 2.08936 0.00011 0.00000 0.00466 0.00466 2.09402 A26 2.09716 -0.00026 0.00000 -0.00311 -0.00312 2.09404 A27 1.07262 -0.00025 0.00000 -0.00108 -0.00110 1.07152 A28 1.73918 0.00003 0.00000 -0.00394 -0.00395 1.73523 A29 2.03956 0.00043 0.00000 0.01211 0.01213 2.05169 A30 1.28491 -0.00025 0.00000 -0.00911 -0.00912 1.27579 A31 2.09731 -0.00021 0.00000 -0.00062 -0.00066 2.09665 A32 2.09444 -0.00007 0.00000 -0.00284 -0.00284 2.09160 A33 2.00894 0.00019 0.00000 0.00330 0.00334 2.01228 A34 1.09215 -0.00052 0.00000 -0.01034 -0.01035 1.08180 D1 1.77310 0.00043 0.00000 0.01073 0.01072 1.78382 D2 -1.76122 0.00024 0.00000 0.01041 0.01044 -1.75078 D3 0.12383 0.00001 0.00000 -0.00233 -0.00232 0.12151 D4 -2.69364 0.00003 0.00000 -0.02001 -0.02005 -2.71369 D5 0.62769 -0.00014 0.00000 -0.01980 -0.01983 0.60786 D6 0.03544 -0.00020 0.00000 -0.02103 -0.02104 0.01440 D7 -2.92642 -0.00037 0.00000 -0.02082 -0.02082 -2.94724 D8 1.48546 -0.00032 0.00000 -0.01519 -0.01518 1.47028 D9 -1.47640 -0.00049 0.00000 -0.01498 -0.01496 -1.49136 D10 -0.27201 0.00001 0.00000 0.00377 0.00376 -0.26825 D11 -2.26961 0.00008 0.00000 0.00419 0.00413 -2.26548 D12 1.91773 0.00006 0.00000 0.00479 0.00479 1.92252 D13 2.01203 0.00006 0.00000 0.00646 0.00644 2.01846 D14 -0.27621 0.00003 0.00000 0.00241 0.00241 -0.27380 D15 -2.20119 -0.00003 0.00000 0.00415 0.00419 -2.19700 D16 2.94152 0.00039 0.00000 0.02959 0.02958 2.97110 D17 -0.00839 0.00012 0.00000 0.01479 0.01477 0.00638 D18 -0.02248 0.00021 0.00000 0.02978 0.02977 0.00729 D19 -2.97239 -0.00005 0.00000 0.01497 0.01496 -2.95743 D20 2.95454 0.00000 0.00000 -0.00564 -0.00563 2.94890 D21 -0.61896 0.00005 0.00000 0.00638 0.00638 -0.61258 D22 1.49542 0.00010 0.00000 -0.00544 -0.00546 1.48997 D23 0.00704 -0.00027 0.00000 -0.02063 -0.02063 -0.01359 D24 2.71673 -0.00023 0.00000 -0.00861 -0.00862 2.70811 D25 -1.45207 -0.00018 0.00000 -0.02043 -0.02045 -1.47252 D26 1.76571 -0.00025 0.00000 -0.00952 -0.00950 1.75621 D27 2.16603 -0.00016 0.00000 -0.01017 -0.01017 2.15586 D28 -1.78579 -0.00022 0.00000 0.00113 0.00116 -1.78463 D29 -1.38548 -0.00013 0.00000 0.00048 0.00049 -1.38499 D30 -0.09047 0.00001 0.00000 -0.00435 -0.00432 -0.09479 D31 0.30984 0.00010 0.00000 -0.00500 -0.00499 0.30485 D32 -1.97726 0.00015 0.00000 0.01344 0.01345 -1.96382 D33 2.20674 0.00015 0.00000 0.01300 0.01302 2.21976 D34 0.19828 0.00004 0.00000 0.01058 0.01056 0.20884 D35 0.20092 0.00004 0.00000 0.01214 0.01218 0.21309 D36 -2.06603 -0.00021 0.00000 0.00293 0.00296 -2.06307 D37 -0.09255 0.00000 0.00000 -0.00553 -0.00554 -0.09809 D38 -1.59075 -0.00010 0.00000 0.00932 0.00932 -1.58143 D39 1.98257 0.00026 0.00000 0.00409 0.00408 1.98665 D40 0.02176 -0.00021 0.00000 -0.00782 -0.00782 0.01394 D41 2.27265 0.00025 0.00000 0.00458 0.00456 2.27722 D42 -1.31473 0.00007 0.00000 0.00499 0.00498 -1.30976 D43 -2.22918 -0.00055 0.00000 -0.01567 -0.01567 -2.24485 D44 0.02171 -0.00009 0.00000 -0.00328 -0.00329 0.01842 D45 2.71751 -0.00028 0.00000 -0.00287 -0.00288 2.71463 D46 1.36556 -0.00024 0.00000 -0.02231 -0.02230 1.34326 D47 -2.66673 0.00021 0.00000 -0.00992 -0.00991 -2.67665 D48 0.02906 0.00003 0.00000 -0.00951 -0.00950 0.01956 D49 0.12709 -0.00002 0.00000 -0.00140 -0.00138 0.12570 D50 -1.98079 -0.00028 0.00000 -0.00681 -0.00680 -1.98760 D51 1.58583 -0.00004 0.00000 -0.00576 -0.00574 1.58009 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.044982 0.001800 NO RMS Displacement 0.009067 0.001200 NO Predicted change in Energy=-6.086377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198054 1.800138 -0.672445 2 1 0 -0.223411 1.426881 -1.618123 3 1 0 0.366368 2.885695 -0.644238 4 6 0 0.065376 1.092472 0.507204 5 1 0 0.115787 1.624985 1.470531 6 6 0 0.081486 -0.304732 0.518826 7 1 0 0.136900 -0.820981 1.490577 8 6 0 0.238308 -1.025037 -0.649562 9 1 0 0.430277 -2.106262 -0.608363 10 1 0 -0.193482 -0.667975 -1.596840 11 6 0 2.128583 -0.292195 -1.251892 12 1 0 2.625901 -0.810604 -0.419141 13 1 0 2.052871 -0.869029 -2.186888 14 6 0 2.102807 1.090292 -1.288654 15 1 0 2.593964 1.673035 -0.495311 16 1 0 1.988019 1.610310 -2.251474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100573 0.000000 3 H 1.098889 1.850521 0.000000 4 C 1.382016 2.170770 2.152223 0.000000 5 H 2.151695 3.113533 2.474758 1.101867 0.000000 6 C 2.421403 2.767309 3.407741 1.397345 2.151913 7 H 3.398921 3.853144 4.283635 2.152542 2.446139 8 C 2.825554 2.676415 3.912831 2.419061 3.395942 9 H 3.913821 3.732294 4.992494 3.407277 4.282862 10 H 2.664468 2.095178 3.721485 2.755573 3.842145 11 C 2.905263 2.936191 3.684240 3.044428 3.890824 12 H 3.574154 3.816081 4.338062 3.322063 3.975378 13 H 3.585853 3.282706 4.395681 3.880175 4.832092 14 C 2.124071 2.373421 2.579527 2.715922 3.441983 15 H 2.405808 3.042843 2.540650 2.781339 3.163575 16 H 2.394440 2.307640 2.615256 3.402208 4.166388 6 7 8 9 10 6 C 0.000000 7 H 1.101764 0.000000 8 C 1.381507 2.152236 0.000000 9 H 2.153536 2.478622 1.098907 0.000000 10 H 2.164161 3.108811 1.100577 1.853329 0.000000 11 C 2.706696 3.430386 2.114946 2.566945 2.377432 12 H 2.758575 3.137237 2.408251 2.556423 3.058796 13 H 3.394949 4.146927 2.383348 2.579786 2.331240 14 C 3.049395 3.904084 2.891264 3.671254 2.908509 15 H 3.354487 4.025050 3.585038 4.356306 3.803097 16 H 3.869990 4.831228 3.545795 4.351928 3.221502 11 12 13 14 15 11 C 0.000000 12 H 1.099794 0.000000 13 H 1.101221 1.859222 0.000000 14 C 1.383216 2.154782 2.155982 0.000000 15 H 2.156646 2.485012 3.101016 1.100098 0.000000 16 H 2.153706 3.102445 2.481028 1.100281 1.858820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417870 1.409204 0.507008 2 1 0 0.120184 1.060772 1.507628 3 1 0 0.327606 2.493828 0.355345 4 6 0 1.269624 0.670184 -0.291948 5 1 0 1.864398 1.176892 -1.068866 6 6 0 1.239453 -0.726813 -0.283956 7 1 0 1.816790 -1.268712 -1.050058 8 6 0 0.350613 -1.415526 0.518664 9 1 0 0.211318 -2.497229 0.384087 10 1 0 0.073045 -1.033869 1.512930 11 6 0 -1.466427 -0.664579 -0.260719 12 1 0 -1.315857 -1.204393 -1.207016 13 1 0 -2.024390 -1.216378 0.511863 14 6 0 -1.445430 0.718364 -0.243012 15 1 0 -1.295642 1.280353 -1.176794 16 1 0 -1.971672 1.263721 0.554656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783075 3.8561900 2.4555269 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 142.1960878259 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000052 -0.001044 -0.011262 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) = 0.111685800641 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680386 0.000275294 0.000165880 2 1 0.000056757 -0.000428416 0.000200026 3 1 0.000010545 0.000112589 0.000038589 4 6 -0.000079114 0.000023205 -0.000223294 5 1 -0.000078920 0.000022682 -0.000017759 6 6 -0.000037825 0.000622568 0.000927821 7 1 0.000149972 0.000021282 0.000002474 8 6 0.000229655 -0.000762865 -0.000468865 9 1 -0.000222665 -0.000054319 0.000048262 10 1 0.000470671 -0.000085468 -0.000506013 11 6 -0.000687642 -0.000133787 -0.000418293 12 1 -0.000044783 0.000016255 -0.000146841 13 1 0.000033865 0.000337156 0.000497222 14 6 -0.000172094 0.000210377 -0.000046898 15 1 -0.000519968 -0.000301477 -0.000123677 16 1 0.000211158 0.000124923 0.000071366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927821 RMS 0.000326203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035637 RMS 0.000156768 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03835 0.00510 0.00916 0.01395 0.01539 Eigenvalues --- 0.01612 0.01719 0.01806 0.01982 0.02104 Eigenvalues --- 0.02211 0.02452 0.02714 0.02970 0.03380 Eigenvalues --- 0.03609 0.04566 0.05209 0.05948 0.06490 Eigenvalues --- 0.06951 0.07716 0.08519 0.08662 0.10683 Eigenvalues --- 0.11898 0.11940 0.14850 0.25973 0.26511 Eigenvalues --- 0.30442 0.32887 0.34079 0.34895 0.35844 Eigenvalues --- 0.36527 0.36937 0.37258 0.44864 0.70534 Eigenvalues --- 0.73308 0.82313 Eigenvectors required to have negative eigenvalues: D5 D21 D47 D45 D4 1 0.26177 -0.25579 0.23481 -0.22251 0.20812 D43 A19 A20 D27 A29 1 -0.20710 0.20272 -0.20043 0.19133 0.18843 RFO step: Lambda0=1.715509087D-07 Lambda=-4.13933968D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518483 RMS(Int)= 0.00003172 Iteration 2 RMS(Cart)= 0.00002981 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07978 0.00014 0.00000 0.00044 0.00044 2.08022 R2 2.07660 0.00011 0.00000 -0.00011 -0.00011 2.07649 R3 2.61163 -0.00014 0.00000 -0.00029 -0.00029 2.61134 R4 4.54632 -0.00043 0.00000 -0.00448 -0.00447 4.54184 R5 4.48512 -0.00021 0.00000 -0.00102 -0.00102 4.48409 R6 2.08223 -0.00001 0.00000 -0.00005 -0.00005 2.08217 R7 2.64060 0.00000 0.00000 0.00054 0.00053 2.64113 R8 2.08203 0.00000 0.00000 0.00010 0.00010 2.08213 R9 2.61067 0.00104 0.00000 0.00125 0.00124 2.61192 R10 2.07663 0.00002 0.00000 0.00025 0.00025 2.07689 R11 2.07979 0.00032 0.00000 0.00101 0.00101 2.08080 R12 4.55093 -0.00017 0.00000 -0.00156 -0.00156 4.54938 R13 4.49270 -0.00015 0.00000 -0.01174 -0.01175 4.48095 R14 4.40541 -0.00025 0.00000 -0.01843 -0.01844 4.38697 R15 2.07831 0.00000 0.00000 0.00029 0.00028 2.07859 R16 2.08101 -0.00045 0.00000 -0.00194 -0.00193 2.07908 R17 2.61390 0.00003 0.00000 -0.00076 -0.00075 2.61315 R18 2.07888 -0.00019 0.00000 -0.00188 -0.00187 2.07701 R19 2.07923 -0.00003 0.00000 -0.00025 -0.00025 2.07898 A1 1.99956 0.00008 0.00000 0.00401 0.00400 2.00356 A2 2.12118 -0.00006 0.00000 -0.00770 -0.00770 2.11348 A3 2.01166 -0.00006 0.00000 0.00533 0.00531 2.01697 A4 2.09282 -0.00004 0.00000 0.00175 0.00175 2.09457 A5 1.46838 0.00006 0.00000 0.00134 0.00133 1.46971 A6 1.57651 0.00004 0.00000 -0.00051 -0.00048 1.57602 A7 1.10793 0.00002 0.00000 -0.00390 -0.00392 1.10401 A8 2.08793 -0.00009 0.00000 0.00025 0.00025 2.08818 A9 2.11530 0.00013 0.00000 -0.00061 -0.00063 2.11467 A10 2.06626 -0.00004 0.00000 -0.00033 -0.00032 2.06593 A11 2.06739 0.00000 0.00000 -0.00090 -0.00089 2.06650 A12 2.11252 -0.00004 0.00000 0.00283 0.00281 2.11533 A13 2.08969 0.00003 0.00000 -0.00172 -0.00171 2.08798 A14 2.09569 0.00001 0.00000 -0.00207 -0.00207 2.09362 A15 2.11092 0.00006 0.00000 0.00689 0.00689 2.11781 A16 1.55599 -0.00009 0.00000 0.00192 0.00194 1.55794 A17 2.00426 -0.00005 0.00000 -0.00292 -0.00292 2.00134 A18 1.48151 0.00013 0.00000 0.00173 0.00172 1.48322 A19 2.02910 -0.00010 0.00000 -0.00948 -0.00949 2.01961 A20 1.09641 0.00002 0.00000 0.00699 0.00696 1.10336 A21 1.38149 -0.00002 0.00000 0.01157 0.01155 1.39304 A22 2.06806 0.00004 0.00000 -0.00265 -0.00268 2.06537 A23 1.70714 0.00016 0.00000 0.00945 0.00946 1.71660 A24 2.01205 -0.00001 0.00000 -0.00030 -0.00031 2.01174 A25 2.09402 -0.00018 0.00000 -0.00218 -0.00217 2.09185 A26 2.09404 0.00013 0.00000 0.00086 0.00086 2.09490 A27 1.07152 0.00003 0.00000 0.00266 0.00263 1.07415 A28 1.73523 0.00000 0.00000 -0.00712 -0.00712 1.72811 A29 2.05169 -0.00004 0.00000 0.00440 0.00438 2.05607 A30 1.27579 0.00015 0.00000 0.00673 0.00674 1.28253 A31 2.09665 -0.00001 0.00000 -0.00172 -0.00171 2.09494 A32 2.09160 0.00006 0.00000 0.00269 0.00270 2.09430 A33 2.01228 -0.00009 0.00000 -0.00172 -0.00174 2.01054 A34 1.08180 0.00012 0.00000 -0.00243 -0.00245 1.07935 D1 1.78382 0.00001 0.00000 -0.00026 -0.00025 1.78357 D2 -1.75078 -0.00004 0.00000 -0.00488 -0.00487 -1.75564 D3 0.12151 -0.00007 0.00000 -0.00663 -0.00665 0.11486 D4 -2.71369 0.00002 0.00000 0.00052 0.00052 -2.71317 D5 0.60786 0.00006 0.00000 0.00504 0.00504 0.61290 D6 0.01440 -0.00001 0.00000 -0.00400 -0.00400 0.01041 D7 -2.94724 0.00003 0.00000 0.00052 0.00052 -2.94671 D8 1.47028 0.00009 0.00000 -0.00285 -0.00284 1.46744 D9 -1.49136 0.00013 0.00000 0.00166 0.00168 -1.48968 D10 -0.26825 0.00016 0.00000 0.01492 0.01493 -0.25332 D11 -2.26548 0.00005 0.00000 0.00929 0.00929 -2.25619 D12 1.92252 0.00010 0.00000 0.00754 0.00754 1.93006 D13 2.01846 0.00012 0.00000 0.01008 0.01008 2.02854 D14 -0.27380 0.00016 0.00000 0.01533 0.01534 -0.25846 D15 -2.19700 0.00019 0.00000 0.01488 0.01485 -2.18215 D16 2.97110 -0.00011 0.00000 -0.00260 -0.00260 2.96850 D17 0.00638 -0.00003 0.00000 -0.00373 -0.00373 0.00265 D18 0.00729 -0.00006 0.00000 0.00181 0.00181 0.00910 D19 -2.95743 0.00001 0.00000 0.00067 0.00068 -2.95676 D20 2.94890 -0.00003 0.00000 0.00033 0.00031 2.94921 D21 -0.61258 0.00004 0.00000 0.00491 0.00491 -0.60768 D22 1.48997 -0.00013 0.00000 -0.00297 -0.00297 1.48700 D23 -0.01359 0.00005 0.00000 -0.00092 -0.00092 -0.01451 D24 2.70811 0.00012 0.00000 0.00367 0.00367 2.71179 D25 -1.47252 -0.00005 0.00000 -0.00421 -0.00420 -1.47673 D26 1.75621 -0.00019 0.00000 -0.00607 -0.00610 1.75011 D27 2.15586 -0.00027 0.00000 -0.00954 -0.00957 2.14629 D28 -1.78463 -0.00011 0.00000 -0.00168 -0.00169 -1.78633 D29 -1.38499 -0.00019 0.00000 -0.00514 -0.00516 -1.39015 D30 -0.09479 -0.00003 0.00000 -0.00614 -0.00612 -0.10092 D31 0.30485 -0.00011 0.00000 -0.00960 -0.00959 0.29526 D32 -1.96382 0.00007 0.00000 0.00746 0.00745 -1.95637 D33 2.21976 0.00005 0.00000 0.00987 0.00986 2.22962 D34 0.20884 0.00005 0.00000 0.01355 0.01352 0.22236 D35 0.21309 0.00007 0.00000 0.01456 0.01458 0.22767 D36 -2.06307 0.00015 0.00000 0.01127 0.01128 -2.05179 D37 -0.09809 -0.00005 0.00000 -0.00691 -0.00693 -0.10502 D38 -1.58143 -0.00005 0.00000 -0.00111 -0.00111 -1.58254 D39 1.98665 0.00006 0.00000 0.00257 0.00255 1.98920 D40 0.01394 0.00012 0.00000 -0.00054 -0.00055 0.01339 D41 2.27722 0.00006 0.00000 -0.00214 -0.00215 2.27507 D42 -1.30976 -0.00005 0.00000 -0.00446 -0.00446 -1.31422 D43 -2.24485 0.00004 0.00000 -0.00372 -0.00373 -2.24858 D44 0.01842 -0.00002 0.00000 -0.00532 -0.00532 0.01310 D45 2.71463 -0.00013 0.00000 -0.00764 -0.00764 2.70700 D46 1.34326 0.00020 0.00000 0.00045 0.00045 1.34371 D47 -2.67665 0.00013 0.00000 -0.00115 -0.00115 -2.67780 D48 0.01956 0.00002 0.00000 -0.00347 -0.00347 0.01610 D49 0.12570 -0.00006 0.00000 -0.00683 -0.00685 0.11885 D50 -1.98760 -0.00001 0.00000 0.00114 0.00114 -1.98646 D51 1.58009 0.00006 0.00000 0.00227 0.00226 1.58235 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.019856 0.001800 NO RMS Displacement 0.005180 0.001200 NO Predicted change in Energy=-2.068314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201235 1.799713 -0.673722 2 1 0 -0.224267 1.420485 -1.615481 3 1 0 0.370100 2.885197 -0.648463 4 6 0 0.064633 1.093864 0.506390 5 1 0 0.116182 1.626906 1.469332 6 6 0 0.080673 -0.303612 0.519238 7 1 0 0.135424 -0.818174 1.491979 8 6 0 0.236783 -1.028604 -0.647123 9 1 0 0.427994 -2.109848 -0.599772 10 1 0 -0.188779 -0.678482 -1.600412 11 6 0 2.124823 -0.289361 -1.256181 12 1 0 2.624144 -0.810766 -0.426307 13 1 0 2.048425 -0.862106 -2.192434 14 6 0 2.102802 1.092942 -1.286808 15 1 0 2.594045 1.668706 -0.489807 16 1 0 1.993591 1.620134 -2.246220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100807 0.000000 3 H 1.098831 1.853045 0.000000 4 C 1.381863 2.166214 2.153106 0.000000 5 H 2.151692 3.110400 2.476454 1.101839 0.000000 6 C 2.421087 2.760892 3.408195 1.397627 2.151939 7 H 3.398223 3.846724 4.283867 2.152275 2.445261 8 C 2.828665 2.673635 3.916071 2.421797 3.397891 9 H 3.916829 3.731000 4.995617 3.408723 4.282727 10 H 2.674382 2.099322 3.730732 2.764787 3.851123 11 C 2.898910 2.927609 3.677797 3.043739 3.890391 12 H 3.570196 3.808682 4.334767 3.323949 3.978136 13 H 3.578250 3.272342 4.386673 3.878775 4.830867 14 C 2.119282 2.372880 2.573309 2.714718 3.439199 15 H 2.403441 3.044937 2.539872 2.778628 3.159079 16 H 2.391138 2.314430 2.605558 3.402161 4.162937 6 7 8 9 10 6 C 0.000000 7 H 1.101815 0.000000 8 C 1.382166 2.151817 0.000000 9 H 2.152975 2.475771 1.099041 0.000000 10 H 2.169343 3.112476 1.101112 1.852160 0.000000 11 C 2.707557 3.433619 2.117103 2.573767 2.371216 12 H 2.760526 3.142229 2.407427 2.557495 3.050993 13 H 3.396635 4.151675 2.386996 2.592147 2.321484 14 C 3.049783 3.904434 2.896926 3.678976 2.913355 15 H 3.350411 4.019561 3.585654 4.356758 3.806159 16 H 3.873992 4.834487 3.557991 4.367454 3.234725 11 12 13 14 15 11 C 0.000000 12 H 1.099944 0.000000 13 H 1.100201 1.858304 0.000000 14 C 1.382817 2.153222 2.155302 0.000000 15 H 2.154420 2.480468 3.098653 1.099106 0.000000 16 H 2.154894 3.101444 2.483428 1.100150 1.856849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377867 1.417475 0.508747 2 1 0 0.093945 1.053595 1.508125 3 1 0 0.257738 2.499688 0.361058 4 6 0 1.252199 0.703945 -0.288726 5 1 0 1.833410 1.227759 -1.064523 6 6 0 1.258559 -0.693662 -0.284441 7 1 0 1.851362 -1.217400 -1.051435 8 6 0 0.388775 -1.411163 0.514965 9 1 0 0.281835 -2.495855 0.373901 10 1 0 0.092079 -1.045724 1.510392 11 6 0 -1.448866 -0.698789 -0.258164 12 1 0 -1.287087 -1.235670 -1.204452 13 1 0 -1.993563 -1.262108 0.514118 14 6 0 -1.462089 0.683900 -0.244771 15 1 0 -1.323513 1.244410 -1.180004 16 1 0 -2.004882 1.221074 0.547156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762497 3.8589115 2.4543068 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 142.1958183228 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000991 0.000319 -0.012807 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111666345847 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 0.000347657 0.000010857 -0.000474329 2 1 0.000225084 0.000031642 -0.000121785 3 1 -0.000109298 0.000053324 -0.000015626 4 6 0.000499412 -0.000876848 0.000414896 5 1 -0.000184856 0.000008454 0.000022559 6 6 -0.000330581 0.000698885 0.000103209 7 1 0.000102279 0.000010588 0.000002389 8 6 0.000545877 0.000023992 -0.000355517 9 1 -0.000074654 0.000026806 0.000041225 10 1 0.000138843 0.000111658 0.000286925 11 6 -0.000145233 -0.000861229 0.000188865 12 1 -0.000122592 -0.000089542 -0.000140400 13 1 -0.000121405 0.000003508 -0.000035244 14 6 -0.000819172 0.000713518 -0.000195475 15 1 -0.000078599 0.000160365 0.000440228 16 1 0.000127237 -0.000025978 -0.000161921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876848 RMS 0.000327967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702764 RMS 0.000143938 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00169 0.00992 0.01445 0.01566 Eigenvalues --- 0.01610 0.01719 0.01845 0.01985 0.02104 Eigenvalues --- 0.02203 0.02511 0.02675 0.03048 0.03307 Eigenvalues --- 0.03623 0.04605 0.05230 0.06025 0.06544 Eigenvalues --- 0.06983 0.07732 0.08482 0.08677 0.10636 Eigenvalues --- 0.11894 0.11938 0.14850 0.25978 0.26555 Eigenvalues --- 0.30474 0.32894 0.34073 0.34892 0.35843 Eigenvalues --- 0.36529 0.36938 0.37260 0.44871 0.70541 Eigenvalues --- 0.73374 0.82276 Eigenvectors required to have negative eigenvalues: D5 D45 D21 D43 D47 1 0.25829 -0.24768 -0.23854 -0.23440 0.21805 A29 A34 A3 A7 D4 1 0.21253 -0.20364 0.19994 -0.19971 0.19663 RFO step: Lambda0=6.425589814D-06 Lambda=-3.80032195D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01238956 RMS(Int)= 0.00012707 Iteration 2 RMS(Cart)= 0.00014207 RMS(Int)= 0.00004237 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08022 0.00005 0.00000 0.00050 0.00050 2.08072 R2 2.07649 0.00004 0.00000 -0.00003 -0.00003 2.07645 R3 2.61134 0.00048 0.00000 -0.00022 -0.00023 2.61112 R4 4.54184 -0.00025 0.00000 0.00649 0.00651 4.54836 R5 4.48409 -0.00036 0.00000 -0.00978 -0.00979 4.47430 R6 2.08217 0.00002 0.00000 0.00020 0.00020 2.08237 R7 2.64113 -0.00063 0.00000 -0.00183 -0.00181 2.63932 R8 2.08213 0.00000 0.00000 0.00024 0.00024 2.08236 R9 2.61192 0.00014 0.00000 -0.00217 -0.00215 2.60976 R10 2.07689 -0.00004 0.00000 -0.00035 -0.00035 2.07654 R11 2.08080 -0.00014 0.00000 -0.00167 -0.00168 2.07912 R12 4.54938 -0.00028 0.00000 -0.01056 -0.01054 4.53884 R13 4.48095 -0.00026 0.00000 -0.01577 -0.01581 4.46514 R14 4.38697 -0.00003 0.00000 -0.02902 -0.02901 4.35795 R15 2.07859 -0.00005 0.00000 -0.00064 -0.00063 2.07796 R16 2.07908 0.00003 0.00000 0.00031 0.00033 2.07941 R17 2.61315 0.00070 0.00000 0.00029 0.00027 2.61342 R18 2.07701 0.00037 0.00000 0.00226 0.00224 2.07925 R19 2.07898 0.00012 0.00000 0.00056 0.00056 2.07954 A1 2.00356 -0.00005 0.00000 -0.00291 -0.00292 2.00064 A2 2.11348 0.00005 0.00000 0.00495 0.00490 2.11838 A3 2.01697 0.00017 0.00000 -0.00449 -0.00448 2.01248 A4 2.09457 -0.00001 0.00000 0.00015 0.00021 2.09478 A5 1.46971 0.00000 0.00000 0.01582 0.01585 1.48557 A6 1.57602 -0.00014 0.00000 -0.01557 -0.01563 1.56039 A7 1.10401 -0.00011 0.00000 0.00506 0.00497 1.10898 A8 2.08818 0.00000 0.00000 -0.00039 -0.00038 2.08781 A9 2.11467 0.00004 0.00000 0.00146 0.00139 2.11606 A10 2.06593 -0.00001 0.00000 0.00032 0.00034 2.06627 A11 2.06650 -0.00001 0.00000 0.00015 0.00015 2.06665 A12 2.11533 0.00002 0.00000 0.00100 0.00097 2.11629 A13 2.08798 -0.00001 0.00000 -0.00036 -0.00034 2.08764 A14 2.09362 0.00001 0.00000 -0.00045 -0.00044 2.09318 A15 2.11781 -0.00010 0.00000 -0.00040 -0.00039 2.11742 A16 1.55794 0.00004 0.00000 0.00986 0.00987 1.56780 A17 2.00134 0.00005 0.00000 0.00316 0.00313 2.00447 A18 1.48322 -0.00004 0.00000 -0.00258 -0.00255 1.48068 A19 2.01961 0.00010 0.00000 -0.01374 -0.01378 2.00583 A20 1.10336 -0.00008 0.00000 0.01136 0.01128 1.11465 A21 1.39304 -0.00005 0.00000 0.01913 0.01909 1.41213 A22 2.06537 0.00005 0.00000 -0.01129 -0.01132 2.05405 A23 1.71660 -0.00016 0.00000 0.00732 0.00726 1.72386 A24 2.01174 -0.00002 0.00000 -0.00112 -0.00118 2.01056 A25 2.09185 0.00009 0.00000 0.00720 0.00726 2.09910 A26 2.09490 -0.00007 0.00000 -0.00265 -0.00266 2.09224 A27 1.07415 -0.00007 0.00000 0.00915 0.00904 1.08319 A28 1.72811 -0.00002 0.00000 -0.00942 -0.00952 1.71859 A29 2.05607 0.00009 0.00000 0.00522 0.00525 2.06132 A30 1.28253 -0.00003 0.00000 0.00447 0.00451 1.28704 A31 2.09494 -0.00006 0.00000 0.00280 0.00282 2.09776 A32 2.09430 -0.00004 0.00000 -0.00221 -0.00219 2.09211 A33 2.01054 0.00008 0.00000 -0.00072 -0.00074 2.00981 A34 1.07935 -0.00015 0.00000 -0.00187 -0.00196 1.07739 D1 1.78357 0.00009 0.00000 0.00680 0.00685 1.79042 D2 -1.75564 0.00005 0.00000 0.01251 0.01261 -1.74303 D3 0.11486 0.00003 0.00000 -0.00868 -0.00866 0.10620 D4 -2.71317 0.00009 0.00000 -0.00874 -0.00877 -2.72194 D5 0.61290 -0.00008 0.00000 -0.01758 -0.01757 0.59533 D6 0.01041 0.00003 0.00000 -0.00333 -0.00332 0.00709 D7 -2.94671 -0.00014 0.00000 -0.01217 -0.01211 -2.95882 D8 1.46744 -0.00004 0.00000 0.00591 0.00592 1.47336 D9 -1.48968 -0.00021 0.00000 -0.00293 -0.00287 -1.49255 D10 -0.25332 -0.00001 0.00000 0.01941 0.01933 -0.23399 D11 -2.25619 0.00003 0.00000 0.01554 0.01549 -2.24071 D12 1.93006 0.00003 0.00000 0.01445 0.01448 1.94454 D13 2.02854 -0.00003 0.00000 0.01779 0.01774 2.04628 D14 -0.25846 0.00000 0.00000 0.01851 0.01852 -0.23994 D15 -2.18215 -0.00006 0.00000 0.01794 0.01792 -2.16424 D16 2.96850 0.00005 0.00000 0.00249 0.00242 2.97093 D17 0.00265 0.00002 0.00000 -0.00265 -0.00268 -0.00003 D18 0.00910 -0.00012 0.00000 -0.00617 -0.00619 0.00291 D19 -2.95676 -0.00014 0.00000 -0.01131 -0.01130 -2.96805 D20 2.94921 0.00009 0.00000 0.00781 0.00776 2.95698 D21 -0.60768 0.00000 0.00000 0.01505 0.01501 -0.59267 D22 1.48700 0.00012 0.00000 0.00504 0.00495 1.49195 D23 -0.01451 0.00006 0.00000 0.00256 0.00254 -0.01197 D24 2.71179 -0.00003 0.00000 0.00979 0.00979 2.72157 D25 -1.47673 0.00009 0.00000 -0.00022 -0.00027 -1.47700 D26 1.75011 0.00006 0.00000 -0.00824 -0.00826 1.74186 D27 2.14629 0.00009 0.00000 -0.01344 -0.01349 2.13280 D28 -1.78633 -0.00003 0.00000 -0.00212 -0.00211 -1.78843 D29 -1.39015 0.00000 0.00000 -0.00731 -0.00734 -1.39749 D30 -0.10092 0.00000 0.00000 -0.01069 -0.01068 -0.11160 D31 0.29526 0.00003 0.00000 -0.01589 -0.01591 0.27935 D32 -1.95637 0.00005 0.00000 0.02248 0.02251 -1.93386 D33 2.22962 0.00004 0.00000 0.02384 0.02386 2.25348 D34 0.22236 -0.00001 0.00000 0.02333 0.02329 0.24564 D35 0.22767 -0.00002 0.00000 0.02413 0.02411 0.25178 D36 -2.05179 -0.00003 0.00000 0.01596 0.01601 -2.03578 D37 -0.10502 0.00001 0.00000 -0.01122 -0.01121 -0.11623 D38 -1.58254 -0.00012 0.00000 0.00306 0.00300 -1.57954 D39 1.98920 -0.00010 0.00000 -0.00440 -0.00452 1.98468 D40 0.01339 -0.00015 0.00000 -0.01870 -0.01867 -0.00528 D41 2.27507 -0.00009 0.00000 -0.01807 -0.01810 2.25697 D42 -1.31422 -0.00010 0.00000 -0.01858 -0.01856 -1.33278 D43 -2.24858 -0.00013 0.00000 -0.01480 -0.01476 -2.26333 D44 0.01310 -0.00007 0.00000 -0.01417 -0.01418 -0.00108 D45 2.70700 -0.00009 0.00000 -0.01468 -0.01464 2.69236 D46 1.34371 -0.00013 0.00000 -0.02314 -0.02315 1.32055 D47 -2.67780 -0.00006 0.00000 -0.02252 -0.02258 -2.70038 D48 0.01610 -0.00008 0.00000 -0.02303 -0.02304 -0.00694 D49 0.11885 0.00001 0.00000 -0.00808 -0.00812 0.11073 D50 -1.98646 0.00001 0.00000 -0.00178 -0.00170 -1.98815 D51 1.58235 0.00005 0.00000 -0.00087 -0.00085 1.58150 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.042172 0.001800 NO RMS Displacement 0.012398 0.001200 NO Predicted change in Energy=-1.605325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197710 1.797717 -0.679694 2 1 0 -0.214070 1.410598 -1.624645 3 1 0 0.352510 2.885378 -0.659176 4 6 0 0.066915 1.095603 0.503158 5 1 0 0.112096 1.633624 1.463769 6 6 0 0.086304 -0.300797 0.522599 7 1 0 0.143211 -0.810816 1.497747 8 6 0 0.236865 -1.031558 -0.639535 9 1 0 0.423451 -2.113172 -0.586778 10 1 0 -0.183085 -0.680868 -1.594078 11 6 0 2.123726 -0.288969 -1.265306 12 1 0 2.622629 -0.830280 -0.448473 13 1 0 2.033158 -0.846142 -2.209860 14 6 0 2.106416 1.093838 -1.276795 15 1 0 2.591268 1.660046 -0.467491 16 1 0 2.008706 1.632793 -2.231236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101070 0.000000 3 H 1.098813 1.851517 0.000000 4 C 1.381743 2.169268 2.153110 0.000000 5 H 2.151439 3.113587 2.476204 1.101944 0.000000 6 C 2.421091 2.762201 3.408690 1.396669 2.151383 7 H 3.398333 3.848593 4.284621 2.151618 2.444874 8 C 2.829831 2.671687 3.918692 2.420629 3.397447 9 H 3.918501 3.728345 4.999577 3.407538 4.282541 10 H 2.669174 2.091919 3.725455 2.759846 3.846353 11 C 2.899437 2.912549 3.685251 3.045484 3.897546 12 H 3.583304 3.801550 4.359353 3.338608 4.003782 13 H 3.563743 3.238114 4.376464 3.872590 4.830659 14 C 2.120173 2.367698 2.582103 2.706992 3.432109 15 H 2.406887 3.044857 2.559340 2.762810 3.142731 16 H 2.390437 2.314747 2.604481 3.396474 4.153335 6 7 8 9 10 6 C 0.000000 7 H 1.101940 0.000000 8 C 1.381028 2.150691 0.000000 9 H 2.151532 2.473845 1.098857 0.000000 10 H 2.167336 3.111710 1.100224 1.853114 0.000000 11 C 2.710689 3.439364 2.122091 2.584386 2.362849 12 H 2.766999 3.152089 2.401852 2.549770 3.034266 13 H 3.399114 4.161669 2.393108 2.613602 2.306130 14 C 3.043629 3.896147 2.901487 3.686924 2.914115 15 H 3.331671 3.995035 3.580160 4.353256 3.800804 16 H 3.875307 4.832868 3.573751 4.387429 3.250069 11 12 13 14 15 11 C 0.000000 12 H 1.099609 0.000000 13 H 1.100376 1.857475 0.000000 14 C 1.382963 2.157504 2.153949 0.000000 15 H 2.157258 2.490596 3.102952 1.100293 0.000000 16 H 2.153931 3.101915 2.479148 1.100445 1.857665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377122 1.416065 0.514772 2 1 0 0.080298 1.045331 1.508154 3 1 0 0.264843 2.500589 0.378427 4 6 0 1.248976 0.705038 -0.287428 5 1 0 1.833870 1.232938 -1.057818 6 6 0 1.256821 -0.691608 -0.288673 7 1 0 1.849719 -1.211885 -1.058125 8 6 0 0.393616 -1.413717 0.511748 9 1 0 0.293579 -2.498900 0.370836 10 1 0 0.091509 -1.046554 1.503925 11 6 0 -1.453576 -0.698440 -0.249524 12 1 0 -1.299521 -1.256253 -1.184538 13 1 0 -1.993378 -1.244844 0.538438 14 6 0 -1.457749 0.684503 -0.255424 15 1 0 -1.305807 1.234307 -1.196314 16 1 0 -2.006370 1.234228 0.524189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727150 3.8605327 2.4549793 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 142.2002649955 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 -0.000022 -0.000029 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) = 0.111667723925 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384757 -0.000145803 0.000324647 2 1 -0.000010868 -0.000040188 0.000279944 3 1 0.000273242 -0.000006762 0.000052554 4 6 -0.000277459 0.001707218 -0.000325275 5 1 0.000049759 0.000015541 -0.000032790 6 6 -0.000462150 -0.001296061 0.000334870 7 1 0.000168618 0.000042880 0.000028239 8 6 -0.000169059 -0.000262751 0.000224635 9 1 0.000177699 0.000030151 -0.000219060 10 1 -0.000385558 -0.000080194 -0.000248059 11 6 0.000679177 0.000720580 -0.000276461 12 1 -0.000092587 0.000324008 0.000089047 13 1 -0.000010592 -0.000033846 0.000069884 14 6 0.001017200 -0.000530719 -0.000222660 15 1 -0.000426924 -0.000474284 -0.000176045 16 1 -0.000145743 0.000030229 0.000096530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707218 RMS 0.000433862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001320788 RMS 0.000209578 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03662 0.00127 0.00956 0.01407 0.01597 Eigenvalues --- 0.01627 0.01715 0.01821 0.01988 0.02007 Eigenvalues --- 0.02115 0.02512 0.02731 0.03018 0.03302 Eigenvalues --- 0.03628 0.04626 0.05254 0.06029 0.06566 Eigenvalues --- 0.06981 0.07762 0.08478 0.08696 0.10650 Eigenvalues --- 0.11917 0.11954 0.14868 0.26011 0.26612 Eigenvalues --- 0.30468 0.32921 0.34066 0.34882 0.35845 Eigenvalues --- 0.36530 0.36936 0.37267 0.44952 0.70549 Eigenvalues --- 0.73414 0.82262 Eigenvectors required to have negative eigenvalues: D5 D21 D47 D45 D43 1 0.27109 -0.25187 0.22801 -0.22501 -0.20583 D4 A20 A19 A29 A7 1 0.20195 -0.19108 0.19024 0.18926 -0.18908 RFO step: Lambda0=8.505756093D-06 Lambda=-3.28906318D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428617 RMS(Int)= 0.00001689 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08072 -0.00014 0.00000 -0.00057 -0.00057 2.08015 R2 2.07645 0.00003 0.00000 0.00014 0.00014 2.07660 R3 2.61112 -0.00046 0.00000 0.00056 0.00056 2.61167 R4 4.54836 0.00009 0.00000 -0.00605 -0.00605 4.54230 R5 4.47430 0.00022 0.00000 0.00248 0.00248 4.47678 R6 2.08237 -0.00002 0.00000 -0.00018 -0.00018 2.08219 R7 2.63932 0.00132 0.00000 0.00211 0.00212 2.64144 R8 2.08236 0.00001 0.00000 -0.00018 -0.00018 2.08218 R9 2.60976 0.00034 0.00000 0.00152 0.00152 2.61129 R10 2.07654 -0.00001 0.00000 0.00010 0.00010 2.07664 R11 2.07912 0.00021 0.00000 0.00076 0.00076 2.07989 R12 4.53884 0.00023 0.00000 0.00007 0.00007 4.53891 R13 4.46514 0.00039 0.00000 0.00628 0.00628 4.47142 R14 4.35795 0.00008 0.00000 0.01000 0.00999 4.36795 R15 2.07796 -0.00011 0.00000 -0.00018 -0.00018 2.07778 R16 2.07941 -0.00007 0.00000 -0.00017 -0.00017 2.07923 R17 2.61342 -0.00077 0.00000 -0.00048 -0.00048 2.61294 R18 2.07925 -0.00040 0.00000 -0.00140 -0.00140 2.07785 R19 2.07954 -0.00006 0.00000 -0.00043 -0.00043 2.07911 A1 2.00064 0.00009 0.00000 0.00192 0.00192 2.00256 A2 2.11838 0.00008 0.00000 -0.00234 -0.00235 2.11603 A3 2.01248 -0.00026 0.00000 0.00275 0.00276 2.01524 A4 2.09478 -0.00013 0.00000 -0.00029 -0.00028 2.09449 A5 1.48557 -0.00001 0.00000 -0.00643 -0.00643 1.47914 A6 1.56039 0.00014 0.00000 0.00504 0.00503 1.56543 A7 1.10898 0.00023 0.00000 -0.00213 -0.00213 1.10685 A8 2.08781 0.00000 0.00000 0.00024 0.00024 2.08805 A9 2.11606 -0.00007 0.00000 -0.00060 -0.00061 2.11544 A10 2.06627 0.00004 0.00000 -0.00026 -0.00025 2.06602 A11 2.06665 0.00001 0.00000 -0.00052 -0.00052 2.06613 A12 2.11629 -0.00015 0.00000 -0.00067 -0.00068 2.11561 A13 2.08764 0.00011 0.00000 0.00039 0.00039 2.08803 A14 2.09318 0.00009 0.00000 0.00101 0.00101 2.09419 A15 2.11742 0.00007 0.00000 -0.00037 -0.00038 2.11704 A16 1.56780 0.00004 0.00000 -0.00188 -0.00188 1.56593 A17 2.00447 -0.00012 0.00000 -0.00214 -0.00214 2.00234 A18 1.48068 0.00004 0.00000 -0.00046 -0.00045 1.48023 A19 2.00583 -0.00015 0.00000 0.00648 0.00648 2.01231 A20 1.11465 0.00010 0.00000 -0.00519 -0.00520 1.10945 A21 1.41213 0.00005 0.00000 -0.00758 -0.00758 1.40455 A22 2.05405 -0.00011 0.00000 0.00310 0.00309 2.05714 A23 1.72386 0.00021 0.00000 -0.00064 -0.00063 1.72322 A24 2.01056 0.00006 0.00000 0.00178 0.00178 2.01234 A25 2.09910 -0.00013 0.00000 -0.00495 -0.00494 2.09416 A26 2.09224 0.00010 0.00000 0.00205 0.00204 2.09428 A27 1.08319 0.00017 0.00000 -0.00253 -0.00255 1.08065 A28 1.71859 0.00015 0.00000 0.00268 0.00267 1.72126 A29 2.06132 -0.00022 0.00000 -0.00235 -0.00235 2.05897 A30 1.28704 0.00000 0.00000 -0.00078 -0.00078 1.28626 A31 2.09776 -0.00004 0.00000 -0.00398 -0.00399 2.09378 A32 2.09211 0.00005 0.00000 0.00245 0.00245 2.09456 A33 2.00981 0.00003 0.00000 0.00243 0.00243 2.01223 A34 1.07739 0.00028 0.00000 0.00150 0.00149 1.07888 D1 1.79042 -0.00017 0.00000 -0.00468 -0.00467 1.78575 D2 -1.74303 -0.00011 0.00000 -0.00661 -0.00660 -1.74963 D3 0.10620 -0.00007 0.00000 0.00074 0.00074 0.10694 D4 -2.72194 -0.00007 0.00000 0.00470 0.00469 -2.71725 D5 0.59533 0.00014 0.00000 0.00882 0.00881 0.60414 D6 0.00709 0.00005 0.00000 0.00311 0.00311 0.01020 D7 -2.95882 0.00026 0.00000 0.00723 0.00723 -2.95159 D8 1.47336 0.00013 0.00000 -0.00138 -0.00138 1.47198 D9 -1.49255 0.00034 0.00000 0.00274 0.00274 -1.48981 D10 -0.23399 0.00011 0.00000 -0.00150 -0.00151 -0.23550 D11 -2.24071 0.00005 0.00000 -0.00089 -0.00089 -2.24159 D12 1.94454 0.00020 0.00000 -0.00046 -0.00045 1.94408 D13 2.04628 0.00003 0.00000 -0.00545 -0.00547 2.04081 D14 -0.23994 0.00011 0.00000 -0.00091 -0.00091 -0.24085 D15 -2.16424 0.00005 0.00000 -0.00359 -0.00359 -2.16783 D16 2.97093 -0.00023 0.00000 -0.00429 -0.00430 2.96663 D17 -0.00003 0.00002 0.00000 0.00102 0.00101 0.00098 D18 0.00291 -0.00002 0.00000 -0.00027 -0.00027 0.00264 D19 -2.96805 0.00023 0.00000 0.00504 0.00503 -2.96302 D20 2.95698 -0.00023 0.00000 -0.00544 -0.00544 2.95154 D21 -0.59267 -0.00017 0.00000 -0.01021 -0.01022 -0.60289 D22 1.49195 -0.00030 0.00000 -0.00375 -0.00376 1.48818 D23 -0.01197 0.00003 0.00000 0.00002 0.00002 -0.01194 D24 2.72157 0.00009 0.00000 -0.00475 -0.00475 2.71682 D25 -1.47700 -0.00004 0.00000 0.00171 0.00170 -1.47530 D26 1.74186 0.00002 0.00000 0.00599 0.00599 1.74785 D27 2.13280 -0.00002 0.00000 0.00760 0.00760 2.14040 D28 -1.78843 0.00012 0.00000 0.00211 0.00212 -1.78632 D29 -1.39749 0.00008 0.00000 0.00372 0.00372 -1.39377 D30 -0.11160 0.00003 0.00000 0.00379 0.00379 -0.10781 D31 0.27935 0.00000 0.00000 0.00539 0.00540 0.28474 D32 -1.93386 -0.00010 0.00000 -0.00899 -0.00898 -1.94284 D33 2.25348 -0.00018 0.00000 -0.01022 -0.01022 2.24326 D34 0.24564 -0.00005 0.00000 -0.00840 -0.00840 0.23724 D35 0.25178 -0.00004 0.00000 -0.00902 -0.00901 0.24276 D36 -2.03578 0.00003 0.00000 -0.00407 -0.00406 -2.03984 D37 -0.11623 0.00002 0.00000 0.00419 0.00419 -0.11203 D38 -1.57954 0.00019 0.00000 -0.00057 -0.00057 -1.58011 D39 1.98468 0.00010 0.00000 0.00159 0.00158 1.98626 D40 -0.00528 0.00013 0.00000 0.00555 0.00556 0.00027 D41 2.25697 -0.00007 0.00000 0.00207 0.00207 2.25903 D42 -1.33278 0.00004 0.00000 0.00494 0.00494 -1.32783 D43 -2.26333 0.00018 0.00000 0.00531 0.00532 -2.25801 D44 -0.00108 -0.00001 0.00000 0.00183 0.00183 0.00075 D45 2.69236 0.00010 0.00000 0.00470 0.00471 2.69706 D46 1.32055 0.00010 0.00000 0.00774 0.00775 1.32830 D47 -2.70038 -0.00010 0.00000 0.00425 0.00425 -2.69613 D48 -0.00694 0.00001 0.00000 0.00713 0.00713 0.00019 D49 0.11073 -0.00006 0.00000 0.00032 0.00033 0.11106 D50 -1.98815 -0.00002 0.00000 0.00243 0.00244 -1.98572 D51 1.58150 -0.00014 0.00000 -0.00042 -0.00042 1.58108 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.018538 0.001800 NO RMS Displacement 0.004286 0.001200 NO Predicted change in Energy=-1.221616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199857 1.798499 -0.678069 2 1 0 -0.217340 1.414265 -1.621467 3 1 0 0.362320 2.885085 -0.655906 4 6 0 0.064912 1.095600 0.504197 5 1 0 0.111551 1.632153 1.465447 6 6 0 0.083187 -0.301956 0.521977 7 1 0 0.140964 -0.812622 1.496627 8 6 0 0.237967 -1.031004 -0.641638 9 1 0 0.428760 -2.112052 -0.591208 10 1 0 -0.186420 -0.682431 -1.595459 11 6 0 2.123088 -0.288828 -1.263754 12 1 0 2.622352 -0.821689 -0.441726 13 1 0 2.036698 -0.851812 -2.205140 14 6 0 2.105050 1.093653 -1.280990 15 1 0 2.590715 1.659342 -0.472819 16 1 0 2.004147 1.630792 -2.235864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100767 0.000000 3 H 1.098888 1.852465 0.000000 4 C 1.382039 2.167870 2.153264 0.000000 5 H 2.151773 3.112022 2.476461 1.101846 0.000000 6 C 2.421907 2.762260 3.409187 1.397788 2.152143 7 H 3.398635 3.848365 4.284324 2.152210 2.445151 8 C 2.829994 2.673333 3.918089 2.421844 3.398263 9 H 3.918207 3.730119 4.997997 3.409007 4.283634 10 H 2.673168 2.097085 3.729751 2.762809 3.849055 11 C 2.898064 2.916519 3.680150 3.046042 3.896791 12 H 3.576272 3.801990 4.346699 3.333356 3.995344 13 H 3.567924 3.249071 4.378135 3.875675 4.832130 14 C 2.118981 2.369010 2.576250 2.710915 3.436122 15 H 2.403684 3.043785 2.549846 2.766233 3.147041 16 H 2.389626 2.315031 2.600983 3.399264 4.157117 6 7 8 9 10 6 C 0.000000 7 H 1.101843 0.000000 8 C 1.381835 2.151575 0.000000 9 H 2.152916 2.475964 1.098913 0.000000 10 H 2.168175 3.112093 1.100628 1.852237 0.000000 11 C 2.711126 3.438441 2.119324 2.578218 2.366174 12 H 2.765178 3.148743 2.401889 2.549358 3.039686 13 H 3.399370 4.159137 2.389997 2.603545 2.311419 14 C 3.047351 3.899573 2.899817 3.682702 2.916196 15 H 3.335267 3.998825 3.577972 4.348733 3.802197 16 H 3.877021 4.834584 3.570169 4.381280 3.249570 11 12 13 14 15 11 C 0.000000 12 H 1.099515 0.000000 13 H 1.100283 1.858366 0.000000 14 C 1.382706 2.154182 2.154893 0.000000 15 H 2.153977 2.481427 3.100607 1.099552 0.000000 16 H 2.155014 3.100930 2.483008 1.100220 1.858280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374468 1.416965 0.512510 2 1 0 0.082686 1.048367 1.507843 3 1 0 0.256221 2.500194 0.370430 4 6 0 1.250352 0.706658 -0.286440 5 1 0 1.834329 1.234125 -1.057683 6 6 0 1.259633 -0.691100 -0.286352 7 1 0 1.852558 -1.210957 -1.055929 8 6 0 0.392695 -1.412971 0.511638 9 1 0 0.289300 -2.497694 0.369180 10 1 0 0.093512 -1.048690 1.506209 11 6 0 -1.451259 -0.699926 -0.251865 12 1 0 -1.293043 -1.248703 -1.191410 13 1 0 -1.991885 -1.253265 0.530544 14 6 0 -1.460241 0.682751 -0.252246 15 1 0 -1.309825 1.232667 -1.192449 16 1 0 -2.007745 1.229692 0.529789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745204 3.8593443 2.4536736 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 142.1959626072 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000281 -0.000569 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656020644 A.U. after 11 cycles NFock= 10 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 -0.000045827 -0.000210749 0.000264509 2 1 0.000009471 -0.000027128 0.000008853 3 1 0.000008150 -0.000012066 0.000019971 4 6 0.000073356 -0.000183335 -0.000216914 5 1 -0.000039716 -0.000002611 -0.000008483 6 6 -0.000086165 0.000296690 -0.000089045 7 1 0.000047429 0.000012129 0.000002006 8 6 -0.000050758 0.000109033 0.000123194 9 1 0.000044018 0.000022535 -0.000001184 10 1 -0.000157114 0.000059835 -0.000020264 11 6 0.000147186 -0.000216694 -0.000138179 12 1 0.000041500 -0.000083362 0.000045084 13 1 0.000039849 0.000005366 0.000030621 14 6 -0.000013704 0.000126320 -0.000062392 15 1 -0.000054573 0.000108151 0.000054353 16 1 0.000036899 -0.000004114 -0.000012130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296690 RMS 0.000103320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349514 RMS 0.000059842 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04044 0.00082 0.00977 0.01300 0.01576 Eigenvalues --- 0.01626 0.01710 0.01802 0.01992 0.02037 Eigenvalues --- 0.02123 0.02508 0.02685 0.02980 0.03315 Eigenvalues --- 0.03630 0.04877 0.05326 0.06048 0.06655 Eigenvalues --- 0.07013 0.07803 0.08494 0.08690 0.10619 Eigenvalues --- 0.11903 0.11959 0.14856 0.26000 0.26615 Eigenvalues --- 0.30466 0.32951 0.34099 0.34888 0.35843 Eigenvalues --- 0.36530 0.36935 0.37264 0.45202 0.70627 Eigenvalues --- 0.73375 0.82288 Eigenvectors required to have negative eigenvalues: D5 D21 D47 D45 D43 1 0.26468 -0.24591 0.22781 -0.22223 -0.20398 D4 A7 A3 A20 A19 1 0.20184 -0.19291 0.19289 -0.19283 0.19230 RFO step: Lambda0=4.411407229D-09 Lambda=-8.14339085D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00881314 RMS(Int)= 0.00007059 Iteration 2 RMS(Cart)= 0.00008109 RMS(Int)= 0.00002646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08015 0.00001 0.00000 0.00032 0.00030 2.08045 R2 2.07660 -0.00001 0.00000 -0.00011 -0.00011 2.07648 R3 2.61167 -0.00029 0.00000 -0.00146 -0.00146 2.61021 R4 4.54230 0.00000 0.00000 -0.00849 -0.00847 4.53383 R5 4.47678 -0.00001 0.00000 0.00238 0.00237 4.47915 R6 2.08219 -0.00001 0.00000 0.00006 0.00006 2.08225 R7 2.64144 -0.00035 0.00000 -0.00237 -0.00237 2.63907 R8 2.08218 0.00000 0.00000 0.00002 0.00002 2.08220 R9 2.61129 -0.00008 0.00000 -0.00045 -0.00045 2.61084 R10 2.07664 -0.00001 0.00000 -0.00009 -0.00009 2.07656 R11 2.07989 0.00004 0.00000 0.00062 0.00062 2.08051 R12 4.53891 0.00005 0.00000 0.00687 0.00687 4.54579 R13 4.47142 0.00004 0.00000 0.01253 0.01249 4.48391 R14 4.36795 0.00008 0.00000 0.02855 0.02857 4.39652 R15 2.07778 0.00003 0.00000 0.00080 0.00080 2.07858 R16 2.07923 -0.00005 0.00000 -0.00040 -0.00037 2.07886 R17 2.61294 0.00014 0.00000 0.00093 0.00092 2.61386 R18 2.07785 0.00006 0.00000 0.00073 0.00074 2.07859 R19 2.07911 0.00001 0.00000 -0.00004 -0.00004 2.07907 A1 2.00256 0.00002 0.00000 0.00072 0.00070 2.00326 A2 2.11603 -0.00001 0.00000 -0.00037 -0.00037 2.11566 A3 2.01524 -0.00001 0.00000 -0.00317 -0.00321 2.01203 A4 2.09449 -0.00002 0.00000 -0.00003 -0.00001 2.09449 A5 1.47914 -0.00004 0.00000 -0.00758 -0.00756 1.47157 A6 1.56543 0.00006 0.00000 0.00914 0.00915 1.57458 A7 1.10685 0.00002 0.00000 0.00283 0.00279 1.10964 A8 2.08805 0.00000 0.00000 0.00043 0.00045 2.08851 A9 2.11544 0.00001 0.00000 -0.00109 -0.00113 2.11431 A10 2.06602 0.00001 0.00000 0.00088 0.00089 2.06691 A11 2.06613 -0.00001 0.00000 0.00093 0.00094 2.06707 A12 2.11561 0.00002 0.00000 -0.00148 -0.00151 2.11410 A13 2.08803 0.00000 0.00000 0.00050 0.00051 2.08854 A14 2.09419 0.00001 0.00000 0.00034 0.00034 2.09453 A15 2.11704 -0.00004 0.00000 -0.00227 -0.00224 2.11480 A16 1.56593 0.00006 0.00000 -0.00789 -0.00789 1.55803 A17 2.00234 0.00003 0.00000 0.00120 0.00118 2.00351 A18 1.48023 -0.00006 0.00000 0.00213 0.00214 1.48237 A19 2.01231 0.00002 0.00000 0.00836 0.00833 2.02064 A20 1.10945 -0.00002 0.00000 -0.00584 -0.00589 1.10356 A21 1.40455 -0.00003 0.00000 -0.01312 -0.01315 1.39140 A22 2.05714 0.00003 0.00000 0.00482 0.00480 2.06194 A23 1.72322 -0.00011 0.00000 -0.01166 -0.01171 1.71152 A24 2.01234 -0.00001 0.00000 -0.00172 -0.00175 2.01059 A25 2.09416 0.00003 0.00000 0.00178 0.00181 2.09597 A26 2.09428 0.00001 0.00000 -0.00022 -0.00021 2.09407 A27 1.08065 -0.00003 0.00000 -0.00343 -0.00350 1.07715 A28 1.72126 -0.00007 0.00000 0.00705 0.00702 1.72827 A29 2.05897 -0.00002 0.00000 -0.01070 -0.01069 2.04827 A30 1.28626 0.00004 0.00000 -0.00218 -0.00217 1.28409 A31 2.09378 0.00006 0.00000 0.00469 0.00470 2.09848 A32 2.09456 -0.00002 0.00000 -0.00125 -0.00125 2.09332 A33 2.01223 -0.00002 0.00000 -0.00185 -0.00186 2.01037 A34 1.07888 0.00001 0.00000 0.00749 0.00743 1.08631 D1 1.78575 -0.00004 0.00000 -0.00220 -0.00219 1.78356 D2 -1.74963 -0.00006 0.00000 -0.00134 -0.00131 -1.75094 D3 0.10694 0.00001 0.00000 0.00831 0.00832 0.11526 D4 -2.71725 0.00001 0.00000 0.00220 0.00220 -2.71505 D5 0.60414 -0.00004 0.00000 0.00069 0.00072 0.60486 D6 0.01020 0.00000 0.00000 0.00326 0.00327 0.01347 D7 -2.95159 -0.00005 0.00000 0.00176 0.00179 -2.94980 D8 1.47198 -0.00002 0.00000 -0.00018 -0.00016 1.47182 D9 -1.48981 -0.00007 0.00000 -0.00169 -0.00164 -1.49145 D10 -0.23550 -0.00001 0.00000 -0.01799 -0.01801 -0.25351 D11 -2.24159 -0.00001 0.00000 -0.01476 -0.01480 -2.25639 D12 1.94408 0.00001 0.00000 -0.01417 -0.01420 1.92988 D13 2.04081 0.00000 0.00000 -0.01247 -0.01249 2.02832 D14 -0.24085 -0.00001 0.00000 -0.01744 -0.01740 -0.25825 D15 -2.16783 0.00000 0.00000 -0.01557 -0.01557 -2.18340 D16 2.96663 0.00002 0.00000 0.00066 0.00065 2.96728 D17 0.00098 0.00000 0.00000 0.00092 0.00094 0.00192 D18 0.00264 -0.00003 0.00000 -0.00078 -0.00078 0.00186 D19 -2.96302 -0.00005 0.00000 -0.00052 -0.00049 -2.96350 D20 2.95154 0.00004 0.00000 0.00130 0.00126 2.95280 D21 -0.60289 0.00004 0.00000 -0.00047 -0.00050 -0.60338 D22 1.48818 0.00008 0.00000 0.00344 0.00340 1.49159 D23 -0.01194 0.00002 0.00000 0.00153 0.00151 -0.01043 D24 2.71682 0.00001 0.00000 -0.00025 -0.00024 2.71657 D25 -1.47530 0.00006 0.00000 0.00366 0.00366 -1.47164 D26 1.74785 0.00006 0.00000 0.00289 0.00287 1.75072 D27 2.14040 0.00005 0.00000 0.00724 0.00717 2.14757 D28 -1.78632 0.00005 0.00000 0.00106 0.00106 -1.78526 D29 -1.39377 0.00004 0.00000 0.00542 0.00536 -1.38840 D30 -0.10781 0.00000 0.00000 0.00860 0.00861 -0.09920 D31 0.28474 -0.00002 0.00000 0.01295 0.01292 0.29766 D32 -1.94284 0.00002 0.00000 -0.01445 -0.01446 -1.95730 D33 2.24326 0.00001 0.00000 -0.01552 -0.01553 2.22773 D34 0.23724 0.00000 0.00000 -0.01888 -0.01891 0.21833 D35 0.24276 0.00001 0.00000 -0.01974 -0.01974 0.22302 D36 -2.03984 0.00004 0.00000 -0.01555 -0.01554 -2.05538 D37 -0.11203 0.00000 0.00000 0.00922 0.00922 -0.10281 D38 -1.58011 -0.00004 0.00000 -0.00231 -0.00233 -1.58244 D39 1.98626 -0.00011 0.00000 -0.00181 -0.00187 1.98439 D40 0.00027 0.00001 0.00000 0.01147 0.01144 0.01172 D41 2.25903 -0.00004 0.00000 0.00647 0.00645 2.26548 D42 -1.32783 0.00000 0.00000 0.01007 0.01007 -1.31776 D43 -2.25801 0.00004 0.00000 0.01401 0.01401 -2.24401 D44 0.00075 -0.00001 0.00000 0.00902 0.00901 0.00976 D45 2.69706 0.00003 0.00000 0.01261 0.01264 2.70970 D46 1.32830 -0.00002 0.00000 0.01486 0.01482 1.34312 D47 -2.69613 -0.00007 0.00000 0.00986 0.00983 -2.68630 D48 0.00019 -0.00003 0.00000 0.01346 0.01345 0.01364 D49 0.11106 0.00000 0.00000 0.00785 0.00782 0.11888 D50 -1.98572 0.00007 0.00000 0.00330 0.00335 -1.98237 D51 1.58108 0.00003 0.00000 -0.00018 -0.00016 1.58092 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.029404 0.001800 NO RMS Displacement 0.008837 0.001200 NO Predicted change in Energy=-4.102343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199471 1.798753 -0.672723 2 1 0 -0.220250 1.417141 -1.616251 3 1 0 0.364720 2.884806 -0.648141 4 6 0 0.065605 1.093547 0.507385 5 1 0 0.112691 1.627527 1.470082 6 6 0 0.082686 -0.302824 0.520205 7 1 0 0.140799 -0.817901 1.492519 8 6 0 0.236330 -1.025983 -0.646950 9 1 0 0.425254 -2.107572 -0.602469 10 1 0 -0.189759 -0.670466 -1.597825 11 6 0 2.127580 -0.291168 -1.256973 12 1 0 2.622519 -0.815958 -0.426615 13 1 0 2.050969 -0.863403 -2.193384 14 6 0 2.104476 1.091486 -1.287989 15 1 0 2.588197 1.671581 -0.488379 16 1 0 1.996522 1.617427 -2.248285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100926 0.000000 3 H 1.098828 1.852962 0.000000 4 C 1.381264 2.167084 2.152515 0.000000 5 H 2.151386 3.111360 2.476114 1.101879 0.000000 6 C 2.419368 2.759437 3.406694 1.396535 2.151610 7 H 3.396851 3.845806 4.282828 2.151692 2.445693 8 C 2.825094 2.667745 3.912896 2.419513 3.396797 9 H 3.913476 3.723980 4.992954 3.407094 4.283005 10 H 2.665401 2.087912 3.721466 2.758417 3.845036 11 C 2.902882 2.925697 3.683091 3.046659 3.895895 12 H 3.573296 3.805693 4.340781 3.325112 3.983380 13 H 3.581554 3.269924 4.390932 3.881427 4.835560 14 C 2.123164 2.370265 2.579176 2.716683 3.444054 15 H 2.399202 3.037139 2.537970 2.772930 3.156841 16 H 2.396804 2.313798 2.613329 3.405379 4.168355 6 7 8 9 10 6 C 0.000000 7 H 1.101852 0.000000 8 C 1.381599 2.151686 0.000000 9 H 2.152873 2.476518 1.098866 0.000000 10 H 2.166895 3.111468 1.100957 1.853172 0.000000 11 C 2.709259 3.432849 2.118704 2.574026 2.372785 12 H 2.758718 3.137199 2.405526 2.554832 3.049886 13 H 3.398816 4.151711 2.389729 2.592666 2.326538 14 C 3.049803 3.902950 2.895614 3.677458 2.909294 15 H 3.345609 4.013881 3.582356 4.355839 3.799092 16 H 3.874876 4.834061 3.556707 4.364998 3.230693 11 12 13 14 15 11 C 0.000000 12 H 1.099938 0.000000 13 H 1.100085 1.857523 0.000000 14 C 1.383195 2.156079 2.155039 0.000000 15 H 2.157612 2.488542 3.101902 1.099942 0.000000 16 H 2.154672 3.103501 2.482035 1.100198 1.857494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403281 1.410632 0.508623 2 1 0 0.107607 1.049852 1.505846 3 1 0 0.303283 2.495157 0.362923 4 6 0 1.263907 0.682866 -0.289857 5 1 0 1.857077 1.197440 -1.062838 6 6 0 1.246528 -0.713553 -0.285174 7 1 0 1.828008 -1.248062 -1.053457 8 6 0 0.366267 -1.414208 0.516721 9 1 0 0.241454 -2.497384 0.380133 10 1 0 0.077375 -1.037836 1.510196 11 6 0 -1.462352 -0.676795 -0.258701 12 1 0 -1.305549 -1.220358 -1.202001 13 1 0 -2.016350 -1.229991 0.514117 14 6 0 -1.452311 0.706300 -0.245378 15 1 0 -1.296866 1.268055 -1.178192 16 1 0 -1.987956 1.251678 0.545876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810489 3.8532825 2.4541739 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 142.1982273703 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000386 -0.000284 0.008746 Ang= 1.00 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) = 0.111666481454 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218481 0.000485900 -0.000464927 2 1 0.000172364 0.000116519 0.000032833 3 1 -0.000009063 0.000024436 -0.000068897 4 6 0.000043473 0.001137750 0.000325263 5 1 0.000034480 0.000008529 0.000016523 6 6 -0.000069771 -0.001227495 0.000325857 7 1 0.000043379 -0.000012268 0.000007838 8 6 -0.000136973 -0.000465934 -0.000130924 9 1 -0.000043950 -0.000026319 -0.000034840 10 1 0.000276018 -0.000144060 -0.000020392 11 6 0.000174478 0.000845660 0.000107036 12 1 -0.000089860 0.000239954 -0.000114106 13 1 -0.000208444 -0.000034492 -0.000090564 14 6 0.000185730 -0.000510571 0.000153561 15 1 -0.000114581 -0.000430460 -0.000054219 16 1 -0.000038798 -0.000007150 0.000009957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227495 RMS 0.000333476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001403662 RMS 0.000194344 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 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 --- -0.04832 0.00159 0.00545 0.01169 0.01593 Eigenvalues --- 0.01678 0.01702 0.01772 0.01985 0.02032 Eigenvalues --- 0.02147 0.02505 0.02741 0.02987 0.03392 Eigenvalues --- 0.03588 0.05042 0.05611 0.06031 0.06793 Eigenvalues --- 0.07107 0.07914 0.08571 0.08740 0.10662 Eigenvalues --- 0.11904 0.11998 0.14866 0.26004 0.26649 Eigenvalues --- 0.30498 0.33042 0.34135 0.34910 0.35847 Eigenvalues --- 0.36533 0.36941 0.37268 0.45694 0.70714 Eigenvalues --- 0.73395 0.82372 Eigenvectors required to have negative eigenvalues: D5 D47 D21 D45 A29 1 0.26565 0.24260 -0.22647 -0.21558 0.21513 D41 D43 A34 A7 A3 1 0.21487 -0.21324 -0.20825 -0.20475 0.20239 RFO step: Lambda0=3.569091346D-06 Lambda=-2.70332026D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00778499 RMS(Int)= 0.00005420 Iteration 2 RMS(Cart)= 0.00005972 RMS(Int)= 0.00001999 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08045 -0.00014 0.00000 -0.00031 -0.00033 2.08012 R2 2.07648 0.00002 0.00000 0.00012 0.00012 2.07660 R3 2.61021 0.00049 0.00000 0.00129 0.00129 2.61150 R4 4.53383 0.00002 0.00000 0.00504 0.00505 4.53888 R5 4.47915 0.00004 0.00000 -0.00359 -0.00360 4.47556 R6 2.08225 0.00002 0.00000 -0.00008 -0.00008 2.08217 R7 2.63907 0.00140 0.00000 0.00196 0.00196 2.64103 R8 2.08220 0.00001 0.00000 -0.00004 -0.00004 2.08216 R9 2.61084 0.00030 0.00000 0.00064 0.00064 2.61149 R10 2.07656 0.00002 0.00000 0.00007 0.00007 2.07662 R11 2.08051 0.00000 0.00000 -0.00040 -0.00040 2.08011 R12 4.54579 -0.00003 0.00000 -0.00678 -0.00678 4.53901 R13 4.48391 0.00007 0.00000 -0.00795 -0.00799 4.47593 R14 4.39652 -0.00012 0.00000 -0.01966 -0.01964 4.37688 R15 2.07858 -0.00009 0.00000 -0.00064 -0.00064 2.07794 R16 2.07886 0.00015 0.00000 0.00018 0.00020 2.07906 R17 2.61386 -0.00058 0.00000 -0.00057 -0.00057 2.61329 R18 2.07859 -0.00022 0.00000 -0.00065 -0.00065 2.07794 R19 2.07907 -0.00001 0.00000 0.00000 0.00000 2.07908 A1 2.00326 -0.00009 0.00000 -0.00091 -0.00093 2.00233 A2 2.11566 0.00015 0.00000 0.00094 0.00094 2.11659 A3 2.01203 -0.00009 0.00000 0.00233 0.00230 2.01433 A4 2.09449 0.00000 0.00000 -0.00025 -0.00023 2.09426 A5 1.47157 0.00017 0.00000 0.00704 0.00705 1.47862 A6 1.57458 -0.00020 0.00000 -0.00817 -0.00816 1.56642 A7 1.10964 0.00008 0.00000 -0.00176 -0.00180 1.10784 A8 2.08851 -0.00001 0.00000 -0.00037 -0.00035 2.08815 A9 2.11431 0.00002 0.00000 0.00089 0.00086 2.11518 A10 2.06691 -0.00003 0.00000 -0.00060 -0.00059 2.06631 A11 2.06707 0.00004 0.00000 -0.00077 -0.00076 2.06631 A12 2.11410 -0.00010 0.00000 0.00094 0.00092 2.11502 A13 2.08854 0.00004 0.00000 -0.00036 -0.00035 2.08819 A14 2.09453 0.00001 0.00000 -0.00014 -0.00014 2.09439 A15 2.11480 0.00010 0.00000 0.00129 0.00132 2.11611 A16 1.55803 -0.00011 0.00000 0.00690 0.00689 1.56492 A17 2.00351 -0.00008 0.00000 -0.00098 -0.00100 2.00251 A18 1.48237 0.00016 0.00000 -0.00321 -0.00320 1.47916 A19 2.02064 -0.00013 0.00000 -0.00474 -0.00476 2.01587 A20 1.10356 0.00012 0.00000 0.00314 0.00311 1.10666 A21 1.39140 0.00014 0.00000 0.00922 0.00919 1.40059 A22 2.06194 -0.00015 0.00000 -0.00399 -0.00399 2.05794 A23 1.71152 0.00033 0.00000 0.00944 0.00940 1.72092 A24 2.01059 0.00006 0.00000 0.00169 0.00167 2.01225 A25 2.09597 -0.00013 0.00000 -0.00193 -0.00190 2.09407 A26 2.09407 0.00004 0.00000 0.00018 0.00019 2.09426 A27 1.07715 0.00016 0.00000 0.00264 0.00260 1.07974 A28 1.72827 0.00027 0.00000 -0.00543 -0.00547 1.72281 A29 2.04827 -0.00006 0.00000 0.00823 0.00824 2.05651 A30 1.28409 -0.00012 0.00000 0.00247 0.00248 1.28656 A31 2.09848 -0.00015 0.00000 -0.00423 -0.00422 2.09426 A32 2.09332 0.00002 0.00000 0.00096 0.00096 2.09428 A33 2.01037 0.00009 0.00000 0.00184 0.00182 2.01220 A34 1.08631 0.00008 0.00000 -0.00545 -0.00550 1.08082 D1 1.78356 0.00008 0.00000 0.00203 0.00203 1.78559 D2 -1.75094 0.00021 0.00000 0.00135 0.00136 -1.74958 D3 0.11526 -0.00004 0.00000 -0.00725 -0.00725 0.10801 D4 -2.71505 -0.00008 0.00000 -0.00044 -0.00044 -2.71549 D5 0.60486 0.00005 0.00000 0.00015 0.00016 0.60503 D6 0.01347 0.00004 0.00000 -0.00129 -0.00128 0.01219 D7 -2.94980 0.00017 0.00000 -0.00070 -0.00068 -2.95048 D8 1.47182 0.00012 0.00000 0.00212 0.00214 1.47397 D9 -1.49145 0.00025 0.00000 0.00271 0.00275 -1.48870 D10 -0.25351 0.00005 0.00000 0.01584 0.01583 -0.23768 D11 -2.25639 0.00008 0.00000 0.01327 0.01323 -2.24316 D12 1.92988 0.00007 0.00000 0.01297 0.01295 1.94283 D13 2.02832 0.00003 0.00000 0.01077 0.01076 2.03908 D14 -0.25825 0.00005 0.00000 0.01534 0.01537 -0.24288 D15 -2.18340 -0.00001 0.00000 0.01317 0.01317 -2.17024 D16 2.96728 -0.00015 0.00000 -0.00374 -0.00375 2.96354 D17 0.00192 0.00001 0.00000 -0.00251 -0.00250 -0.00058 D18 0.00186 -0.00001 0.00000 -0.00318 -0.00317 -0.00131 D19 -2.96350 0.00015 0.00000 -0.00195 -0.00192 -2.96542 D20 2.95280 -0.00018 0.00000 -0.00106 -0.00109 2.95170 D21 -0.60338 -0.00009 0.00000 -0.00083 -0.00084 -0.60423 D22 1.49159 -0.00029 0.00000 -0.00138 -0.00141 1.49018 D23 -0.01043 -0.00002 0.00000 0.00022 0.00021 -0.01022 D24 2.71657 0.00007 0.00000 0.00045 0.00046 2.71703 D25 -1.47164 -0.00013 0.00000 -0.00010 -0.00011 -1.47175 D26 1.75072 -0.00018 0.00000 -0.00064 -0.00066 1.75005 D27 2.14757 -0.00016 0.00000 -0.00447 -0.00452 2.14305 D28 -1.78526 -0.00008 0.00000 -0.00027 -0.00027 -1.78552 D29 -1.38840 -0.00007 0.00000 -0.00409 -0.00413 -1.39253 D30 -0.09920 0.00001 0.00000 -0.00720 -0.00719 -0.10639 D31 0.29766 0.00002 0.00000 -0.01102 -0.01105 0.28661 D32 -1.95730 -0.00002 0.00000 0.01178 0.01177 -1.94553 D33 2.22773 -0.00004 0.00000 0.01247 0.01247 2.24020 D34 0.21833 -0.00001 0.00000 0.01576 0.01574 0.23407 D35 0.22302 -0.00001 0.00000 0.01617 0.01616 0.23919 D36 -2.05538 -0.00002 0.00000 0.01346 0.01346 -2.04191 D37 -0.10281 0.00001 0.00000 -0.00751 -0.00750 -0.11032 D38 -1.58244 0.00017 0.00000 0.00083 0.00082 -1.58162 D39 1.98439 0.00023 0.00000 0.00089 0.00085 1.98524 D40 0.01172 -0.00007 0.00000 -0.01079 -0.01081 0.00091 D41 2.26548 -0.00002 0.00000 -0.00740 -0.00742 2.25806 D42 -1.31776 -0.00009 0.00000 -0.01065 -0.01065 -1.32841 D43 -2.24401 -0.00007 0.00000 -0.01238 -0.01238 -2.25639 D44 0.00976 -0.00002 0.00000 -0.00899 -0.00900 0.00076 D45 2.70970 -0.00009 0.00000 -0.01224 -0.01222 2.69748 D46 1.34312 -0.00001 0.00000 -0.01265 -0.01267 1.33045 D47 -2.68630 0.00004 0.00000 -0.00926 -0.00928 -2.69558 D48 0.01364 -0.00002 0.00000 -0.01251 -0.01251 0.00113 D49 0.11888 -0.00003 0.00000 -0.00685 -0.00687 0.11200 D50 -1.98237 -0.00023 0.00000 -0.00282 -0.00278 -1.98515 D51 1.58092 -0.00015 0.00000 0.00041 0.00042 1.58134 Item Value Threshold Converged? Maximum Force 0.001404 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.027313 0.001800 NO RMS Displacement 0.007775 0.001200 NO Predicted change in Energy=-1.179427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199797 1.798629 -0.677335 2 1 0 -0.216965 1.415140 -1.621213 3 1 0 0.362590 2.885158 -0.654647 4 6 0 0.064452 1.095559 0.504673 5 1 0 0.109202 1.632052 1.466037 6 6 0 0.083647 -0.301776 0.521939 7 1 0 0.144056 -0.812906 1.496174 8 6 0 0.237984 -1.029674 -0.642579 9 1 0 0.429449 -2.110655 -0.593548 10 1 0 -0.188944 -0.680276 -1.595100 11 6 0 2.123521 -0.289945 -1.263115 12 1 0 2.622294 -0.821599 -0.439898 13 1 0 2.038978 -0.853893 -2.203987 14 6 0 2.104667 1.092695 -1.281816 15 1 0 2.589024 1.659999 -0.473925 16 1 0 2.004057 1.628487 -2.237454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100754 0.000000 3 H 1.098891 1.852319 0.000000 4 C 1.381944 2.168114 2.153038 0.000000 5 H 2.151743 3.112000 2.476243 1.101838 0.000000 6 C 2.421457 2.762475 3.408624 1.397574 2.152131 7 H 3.398141 3.848717 4.283627 2.152126 2.445392 8 C 2.828774 2.672418 3.916832 2.421346 3.398180 9 H 3.916920 3.728965 4.996634 3.408684 4.283959 10 H 2.671775 2.095766 3.728399 2.761674 3.847897 11 C 2.899309 2.917777 3.681357 3.047042 3.898695 12 H 3.576375 3.802617 4.346542 3.333206 3.996076 13 H 3.570591 3.252293 4.380779 3.877622 4.834566 14 C 2.119497 2.368362 2.577033 2.711832 3.438529 15 H 2.401873 3.041348 2.547682 2.765811 3.148611 16 H 2.391291 2.314780 2.603634 3.400785 4.160088 6 7 8 9 10 6 C 0.000000 7 H 1.101833 0.000000 8 C 1.381939 2.151761 0.000000 9 H 2.153122 2.476397 1.098902 0.000000 10 H 2.167815 3.111985 1.100746 1.852431 0.000000 11 C 2.710654 3.435905 2.118376 2.575498 2.368558 12 H 2.764069 3.144855 2.401939 2.548302 3.042617 13 H 3.399828 4.157355 2.390078 2.600682 2.316144 14 C 3.046737 3.897761 2.897858 3.679880 2.915857 15 H 3.334250 3.996801 3.576335 4.346942 3.801450 16 H 3.876615 4.833216 3.567696 4.377556 3.248424 11 12 13 14 15 11 C 0.000000 12 H 1.099598 0.000000 13 H 1.100194 1.858308 0.000000 14 C 1.382894 2.154364 2.154975 0.000000 15 H 2.154482 2.482054 3.100857 1.099601 0.000000 16 H 2.154992 3.101023 2.482851 1.100200 1.858282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389763 1.413268 0.511663 2 1 0 0.093420 1.048745 1.507135 3 1 0 0.282963 2.497570 0.368688 4 6 0 1.258361 0.693464 -0.286578 5 1 0 1.849398 1.214551 -1.056767 6 6 0 1.251975 -0.704095 -0.286346 7 1 0 1.837210 -1.230811 -1.057128 8 6 0 0.377217 -1.415478 0.512710 9 1 0 0.261064 -2.499015 0.371143 10 1 0 0.084567 -1.047002 1.507810 11 6 0 -1.458408 -0.685837 -0.252548 12 1 0 -1.304724 -1.235285 -1.192550 13 1 0 -2.005931 -1.234277 0.528386 14 6 0 -1.453243 0.697048 -0.251638 15 1 0 -1.296188 1.246754 -1.190934 16 1 0 -1.995773 1.248552 0.530632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762004 3.8587901 2.4541057 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 142.1998651596 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000202 0.000309 -0.003545 Ang= -0.41 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) = 0.111654855956 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 0.000056003 -0.000064797 -0.000002132 2 1 -0.000023244 -0.000041081 0.000025640 3 1 0.000003325 0.000002041 0.000010132 4 6 0.000008090 -0.000163939 -0.000054791 5 1 0.000022860 -0.000001386 -0.000002458 6 6 0.000007911 0.000198299 -0.000020803 7 1 -0.000037426 -0.000001238 -0.000000786 8 6 0.000058446 0.000015172 -0.000000481 9 1 -0.000004171 0.000001273 0.000013317 10 1 -0.000029156 0.000015754 -0.000008485 11 6 -0.000077213 -0.000089747 0.000017641 12 1 0.000035855 -0.000051719 0.000006470 13 1 0.000013010 -0.000016093 -0.000018967 14 6 -0.000058190 0.000151394 0.000028323 15 1 0.000014200 0.000037905 0.000007814 16 1 0.000009702 0.000008161 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198299 RMS 0.000053060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192634 RMS 0.000029293 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04198 0.00121 0.00864 0.01130 0.01558 Eigenvalues --- 0.01598 0.01698 0.01798 0.01966 0.01994 Eigenvalues --- 0.02139 0.02524 0.02716 0.02873 0.03313 Eigenvalues --- 0.03522 0.05042 0.05690 0.06043 0.06788 Eigenvalues --- 0.07143 0.07918 0.08522 0.08718 0.10643 Eigenvalues --- 0.11902 0.12017 0.14869 0.25995 0.26667 Eigenvalues --- 0.30494 0.33080 0.34170 0.34900 0.35845 Eigenvalues --- 0.36532 0.36936 0.37273 0.45997 0.70803 Eigenvalues --- 0.73394 0.82384 Eigenvectors required to have negative eigenvalues: D5 D21 D45 D47 D43 1 0.26907 -0.24524 -0.22717 0.21648 -0.21344 A29 A7 A3 A34 D4 1 0.20139 -0.19515 0.19514 -0.19429 0.19185 RFO step: Lambda0=2.289836330D-07 Lambda=-1.39293412D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254958 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08012 -0.00001 0.00000 0.00015 0.00015 2.08027 R2 2.07660 0.00000 0.00000 -0.00007 -0.00007 2.07653 R3 2.61150 -0.00006 0.00000 -0.00033 -0.00033 2.61117 R4 4.53888 -0.00002 0.00000 0.00067 0.00067 4.53955 R5 4.47556 -0.00002 0.00000 0.00101 0.00101 4.47656 R6 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R7 2.64103 -0.00019 0.00000 -0.00072 -0.00072 2.64031 R8 2.08216 0.00000 0.00000 0.00005 0.00005 2.08222 R9 2.61149 -0.00001 0.00000 -0.00043 -0.00043 2.61105 R10 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07657 R11 2.08011 0.00001 0.00000 -0.00006 -0.00006 2.08004 R12 4.53901 0.00000 0.00000 -0.00168 -0.00167 4.53733 R13 4.47593 -0.00002 0.00000 -0.00382 -0.00383 4.47210 R14 4.37688 0.00000 0.00000 -0.00845 -0.00845 4.36842 R15 2.07794 0.00003 0.00000 0.00012 0.00012 2.07806 R16 2.07906 0.00002 0.00000 0.00003 0.00003 2.07909 R17 2.61329 0.00012 0.00000 0.00016 0.00016 2.61346 R18 2.07794 0.00001 0.00000 0.00006 0.00006 2.07800 R19 2.07908 0.00000 0.00000 0.00003 0.00003 2.07911 A1 2.00233 0.00002 0.00000 0.00138 0.00138 2.00371 A2 2.11659 -0.00002 0.00000 -0.00183 -0.00183 2.11476 A3 2.01433 0.00004 0.00000 0.00158 0.00157 2.01590 A4 2.09426 0.00000 0.00000 0.00058 0.00058 2.09484 A5 1.47862 -0.00003 0.00000 0.00016 0.00017 1.47879 A6 1.56642 0.00001 0.00000 -0.00167 -0.00168 1.56474 A7 1.10784 -0.00004 0.00000 -0.00096 -0.00096 1.10688 A8 2.08815 -0.00001 0.00000 0.00034 0.00034 2.08849 A9 2.11518 0.00002 0.00000 -0.00073 -0.00073 2.11445 A10 2.06631 0.00000 0.00000 0.00033 0.00033 2.06664 A11 2.06631 0.00000 0.00000 0.00017 0.00018 2.06649 A12 2.11502 0.00000 0.00000 0.00005 0.00005 2.11507 A13 2.08819 0.00000 0.00000 -0.00002 -0.00001 2.08818 A14 2.09439 0.00001 0.00000 -0.00001 0.00000 2.09438 A15 2.11611 -0.00003 0.00000 0.00047 0.00047 2.11658 A16 1.56492 0.00001 0.00000 0.00259 0.00259 1.56751 A17 2.00251 0.00001 0.00000 0.00022 0.00022 2.00273 A18 1.47916 -0.00001 0.00000 -0.00066 -0.00066 1.47851 A19 2.01587 0.00002 0.00000 -0.00385 -0.00385 2.01202 A20 1.10666 -0.00002 0.00000 0.00318 0.00317 1.10984 A21 1.40059 -0.00001 0.00000 0.00474 0.00474 1.40533 A22 2.05794 0.00002 0.00000 -0.00266 -0.00266 2.05529 A23 1.72092 -0.00003 0.00000 0.00207 0.00207 1.72299 A24 2.01225 -0.00001 0.00000 -0.00040 -0.00040 2.01185 A25 2.09407 0.00001 0.00000 0.00162 0.00162 2.09569 A26 2.09426 0.00000 0.00000 -0.00025 -0.00025 2.09401 A27 1.07974 -0.00002 0.00000 0.00227 0.00226 1.08200 A28 1.72281 -0.00005 0.00000 -0.00418 -0.00418 1.71863 A29 2.05651 0.00003 0.00000 0.00145 0.00145 2.05796 A30 1.28656 0.00001 0.00000 0.00169 0.00169 1.28825 A31 2.09426 0.00002 0.00000 0.00104 0.00104 2.09530 A32 2.09428 -0.00001 0.00000 0.00013 0.00013 2.09441 A33 2.01220 -0.00001 0.00000 -0.00058 -0.00058 2.01162 A34 1.08082 -0.00004 0.00000 -0.00081 -0.00082 1.08000 D1 1.78559 -0.00001 0.00000 -0.00106 -0.00105 1.78454 D2 -1.74958 -0.00003 0.00000 -0.00052 -0.00051 -1.75009 D3 0.10801 0.00000 0.00000 -0.00280 -0.00280 0.10521 D4 -2.71549 0.00001 0.00000 -0.00256 -0.00256 -2.71805 D5 0.60503 -0.00001 0.00000 -0.00218 -0.00218 0.60285 D6 0.01219 -0.00001 0.00000 -0.00186 -0.00186 0.01033 D7 -2.95048 -0.00003 0.00000 -0.00148 -0.00148 -2.95196 D8 1.47397 -0.00004 0.00000 -0.00268 -0.00268 1.47129 D9 -1.48870 -0.00006 0.00000 -0.00230 -0.00230 -1.49100 D10 -0.23768 0.00000 0.00000 0.00621 0.00621 -0.23147 D11 -2.24316 0.00000 0.00000 0.00440 0.00440 -2.23876 D12 1.94283 0.00000 0.00000 0.00364 0.00364 1.94648 D13 2.03908 0.00001 0.00000 0.00521 0.00521 2.04429 D14 -0.24288 0.00001 0.00000 0.00636 0.00636 -0.23653 D15 -2.17024 0.00002 0.00000 0.00641 0.00641 -2.16383 D16 2.96354 0.00003 0.00000 0.00249 0.00248 2.96602 D17 -0.00058 0.00001 0.00000 0.00115 0.00115 0.00057 D18 -0.00131 0.00002 0.00000 0.00286 0.00286 0.00154 D19 -2.96542 -0.00001 0.00000 0.00152 0.00152 -2.96390 D20 2.95170 0.00002 0.00000 -0.00011 -0.00011 2.95159 D21 -0.60423 0.00000 0.00000 0.00187 0.00187 -0.60236 D22 1.49018 0.00003 0.00000 -0.00086 -0.00086 1.48932 D23 -0.01022 0.00000 0.00000 -0.00148 -0.00148 -0.01170 D24 2.71703 -0.00002 0.00000 0.00050 0.00050 2.71753 D25 -1.47175 0.00000 0.00000 -0.00223 -0.00223 -1.47397 D26 1.75005 0.00001 0.00000 -0.00151 -0.00151 1.74855 D27 2.14305 0.00001 0.00000 -0.00248 -0.00248 2.14057 D28 -1.78552 -0.00001 0.00000 0.00032 0.00032 -1.78520 D29 -1.39253 0.00000 0.00000 -0.00065 -0.00065 -1.39318 D30 -0.10639 0.00000 0.00000 -0.00235 -0.00234 -0.10873 D31 0.28661 0.00000 0.00000 -0.00332 -0.00332 0.28329 D32 -1.94553 0.00003 0.00000 0.00432 0.00433 -1.94121 D33 2.24020 0.00002 0.00000 0.00457 0.00457 2.24477 D34 0.23407 0.00001 0.00000 0.00511 0.00511 0.23917 D35 0.23919 0.00001 0.00000 0.00536 0.00535 0.24454 D36 -2.04191 0.00000 0.00000 0.00326 0.00327 -2.03865 D37 -0.11032 0.00000 0.00000 -0.00251 -0.00251 -0.11283 D38 -1.58162 -0.00002 0.00000 0.00179 0.00179 -1.57983 D39 1.98524 -0.00002 0.00000 -0.00048 -0.00048 1.98476 D40 0.00091 0.00000 0.00000 -0.00214 -0.00214 -0.00123 D41 2.25806 0.00001 0.00000 -0.00315 -0.00315 2.25491 D42 -1.32841 0.00001 0.00000 -0.00176 -0.00176 -1.33017 D43 -2.25639 -0.00001 0.00000 -0.00148 -0.00148 -2.25787 D44 0.00076 0.00000 0.00000 -0.00249 -0.00249 -0.00172 D45 2.69748 0.00000 0.00000 -0.00110 -0.00110 2.69638 D46 1.33045 -0.00001 0.00000 -0.00385 -0.00385 1.32660 D47 -2.69558 0.00000 0.00000 -0.00486 -0.00486 -2.70044 D48 0.00113 0.00000 0.00000 -0.00347 -0.00347 -0.00234 D49 0.11200 0.00000 0.00000 -0.00290 -0.00290 0.10910 D50 -1.98515 0.00002 0.00000 0.00094 0.00094 -1.98421 D51 1.58134 0.00002 0.00000 -0.00053 -0.00053 1.58081 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010270 0.001800 NO RMS Displacement 0.002551 0.001200 NO Predicted change in Energy=-5.824737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199781 1.796923 -0.678532 2 1 0 -0.216885 1.409705 -1.621021 3 1 0 0.361893 2.883560 -0.658205 4 6 0 0.064895 1.095729 0.504439 5 1 0 0.111010 1.633202 1.465183 6 6 0 0.083347 -0.301224 0.522685 7 1 0 0.141817 -0.811903 1.497307 8 6 0 0.237729 -1.029950 -0.641037 9 1 0 0.428705 -2.110949 -0.591119 10 1 0 -0.186951 -0.680599 -1.594540 11 6 0 2.123533 -0.288832 -1.264895 12 1 0 2.621854 -0.824593 -0.443985 13 1 0 2.035640 -0.850163 -2.207043 14 6 0 2.105997 1.093953 -1.280163 15 1 0 2.589041 1.659778 -0.470408 16 1 0 2.006401 1.632355 -2.234461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100833 0.000000 3 H 1.098851 1.853172 0.000000 4 C 1.381770 2.166924 2.153204 0.000000 5 H 2.151790 3.111611 2.476916 1.101832 0.000000 6 C 2.420475 2.759147 3.408070 1.397193 2.151992 7 H 3.397588 3.845540 4.283820 2.151921 2.445510 8 C 2.827376 2.668138 3.915517 2.420846 3.397734 9 H 3.915547 3.724579 4.995406 3.408135 4.283453 10 H 2.669597 2.090687 3.725746 2.761246 3.847643 11 C 2.897416 2.913660 3.679066 3.047219 3.898434 12 H 3.576841 3.799466 4.347840 3.335443 3.998751 13 H 3.565640 3.244117 4.375045 3.875882 4.832861 14 C 2.118912 2.368896 2.575155 2.711255 3.436231 15 H 2.402226 3.042971 2.548157 2.764017 3.144496 16 H 2.389952 2.317085 2.598943 3.399850 4.156906 6 7 8 9 10 6 C 0.000000 7 H 1.101862 0.000000 8 C 1.381711 2.151571 0.000000 9 H 2.152890 2.476155 1.098873 0.000000 10 H 2.167863 3.112048 1.100712 1.852508 0.000000 11 C 2.712555 3.439558 2.120073 2.578086 2.366534 12 H 2.766294 3.149501 2.401052 2.546814 3.038732 13 H 3.400617 4.160557 2.391063 2.604426 2.311671 14 C 3.047604 3.899311 2.899978 3.682321 2.916416 15 H 3.333206 3.996249 3.576649 4.347413 3.800943 16 H 3.877978 4.834993 3.571424 4.382011 3.251161 11 12 13 14 15 11 C 0.000000 12 H 1.099662 0.000000 13 H 1.100209 1.858138 0.000000 14 C 1.382981 2.155486 2.154912 0.000000 15 H 2.155223 2.484727 3.101928 1.099632 0.000000 16 H 2.155166 3.101803 2.482842 1.100219 1.857984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374235 1.415263 0.513309 2 1 0 0.082649 1.043511 1.507599 3 1 0 0.255036 2.498583 0.373009 4 6 0 1.250556 0.706795 -0.286329 5 1 0 1.834600 1.235326 -1.056772 6 6 0 1.260038 -0.690366 -0.286927 7 1 0 1.852450 -1.210119 -1.056994 8 6 0 0.393330 -1.412048 0.511269 9 1 0 0.289497 -2.496703 0.368918 10 1 0 0.094535 -1.047141 1.505821 11 6 0 -1.452266 -0.699997 -0.251273 12 1 0 -1.293995 -1.251504 -1.189381 13 1 0 -1.992261 -1.251779 0.532565 14 6 0 -1.460393 0.682958 -0.253279 15 1 0 -1.306947 1.233187 -1.192904 16 1 0 -2.008562 1.231004 0.527514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785002 3.8572835 2.4542616 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 142.2053224166 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000279 -0.000023 -0.005238 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656068741 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108386 0.000093607 -0.000003090 2 1 0.000031723 0.000147446 -0.000046876 3 1 -0.000044690 0.000000088 -0.000018350 4 6 0.000040344 0.000429994 0.000054499 5 1 -0.000026269 0.000005467 0.000002555 6 6 -0.000022610 -0.000460491 0.000076912 7 1 0.000028028 -0.000002559 0.000000782 8 6 -0.000103411 -0.000101588 0.000000151 9 1 0.000021746 0.000002948 -0.000014532 10 1 -0.000117277 -0.000039883 -0.000006941 11 6 0.000161059 0.000225788 -0.000004690 12 1 0.000019968 0.000102124 -0.000017339 13 1 0.000056030 0.000000774 -0.000016356 14 6 0.000020015 -0.000309582 0.000013422 15 1 0.000037262 -0.000066055 0.000004545 16 1 0.000006469 -0.000028078 -0.000024693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460491 RMS 0.000119852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490427 RMS 0.000068109 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04210 -0.00089 0.00759 0.01083 0.01583 Eigenvalues --- 0.01688 0.01792 0.01913 0.01977 0.02034 Eigenvalues --- 0.02145 0.02526 0.02712 0.02814 0.03371 Eigenvalues --- 0.03575 0.05137 0.05894 0.06064 0.06827 Eigenvalues --- 0.07357 0.08147 0.08492 0.08736 0.10663 Eigenvalues --- 0.11904 0.12079 0.14879 0.26001 0.26693 Eigenvalues --- 0.30505 0.33110 0.34241 0.34925 0.35846 Eigenvalues --- 0.36536 0.36936 0.37276 0.46973 0.71019 Eigenvalues --- 0.73393 0.82412 Eigenvectors required to have negative eigenvalues: D5 D47 D21 D41 D45 1 -0.26923 -0.25841 0.23080 -0.22406 0.21506 D43 A29 A34 D4 A22 1 0.20916 -0.20317 0.19817 -0.19594 -0.18683 RFO step: Lambda0=6.353449888D-07 Lambda=-8.93996386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08463356 RMS(Int)= 0.00630216 Iteration 2 RMS(Cart)= 0.00684003 RMS(Int)= 0.00218417 Iteration 3 RMS(Cart)= 0.00001175 RMS(Int)= 0.00218414 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00218414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08027 -0.00001 0.00000 0.00110 0.00079 2.08106 R2 2.07653 -0.00001 0.00000 -0.00059 -0.00059 2.07593 R3 2.61117 0.00009 0.00000 0.00939 0.00987 2.62104 R4 4.53955 0.00007 0.00000 -0.00915 -0.00801 4.53153 R5 4.47656 0.00006 0.00000 -0.00280 -0.00365 4.47292 R6 2.08216 0.00000 0.00000 -0.00156 -0.00156 2.08060 R7 2.64031 0.00049 0.00000 0.01275 0.01279 2.65310 R8 2.08222 0.00000 0.00000 -0.00037 -0.00037 2.08185 R9 2.61105 0.00006 0.00000 0.00721 0.00679 2.61784 R10 2.07657 0.00000 0.00000 0.00100 0.00100 2.07757 R11 2.08004 0.00002 0.00000 -0.00060 -0.00068 2.07937 R12 4.53733 0.00005 0.00000 -0.06247 -0.06143 4.47591 R13 4.47210 0.00010 0.00000 0.04804 0.04408 4.51619 R14 4.36842 0.00006 0.00000 0.02953 0.03113 4.39956 R15 2.07806 -0.00004 0.00000 -0.00340 -0.00352 2.07454 R16 2.07909 0.00000 0.00000 -0.00559 -0.00345 2.07565 R17 2.61346 -0.00022 0.00000 -0.00020 -0.00020 2.61325 R18 2.07800 0.00002 0.00000 0.00453 0.00508 2.08309 R19 2.07911 0.00001 0.00000 -0.00236 -0.00236 2.07675 A1 2.00371 -0.00005 0.00000 -0.01356 -0.01545 1.98826 A2 2.11476 0.00007 0.00000 0.00605 0.00602 2.12079 A3 2.01590 -0.00006 0.00000 0.03154 0.02754 2.04344 A4 2.09484 0.00000 0.00000 0.00158 0.00375 2.09859 A5 1.47879 0.00008 0.00000 0.09775 0.09999 1.57878 A6 1.56474 -0.00006 0.00000 -0.10464 -0.10481 1.45993 A7 1.10688 0.00006 0.00000 -0.01073 -0.01535 1.09153 A8 2.08849 -0.00001 0.00000 0.00106 0.00227 2.09075 A9 2.11445 0.00001 0.00000 -0.00182 -0.00382 2.11063 A10 2.06664 -0.00001 0.00000 0.00046 0.00097 2.06761 A11 2.06649 0.00000 0.00000 -0.00459 -0.00354 2.06295 A12 2.11507 -0.00001 0.00000 0.00548 0.00281 2.11788 A13 2.08818 0.00000 0.00000 -0.00183 -0.00066 2.08752 A14 2.09438 -0.00001 0.00000 -0.00338 -0.00245 2.09193 A15 2.11658 0.00004 0.00000 0.00300 0.00413 2.12071 A16 1.56751 -0.00003 0.00000 0.07324 0.07114 1.63866 A17 2.00273 -0.00002 0.00000 -0.00660 -0.00808 1.99465 A18 1.47851 0.00003 0.00000 -0.08081 -0.07929 1.39922 A19 2.01202 -0.00003 0.00000 0.01625 0.01269 2.02472 A20 1.10984 0.00002 0.00000 -0.01986 -0.02241 1.08742 A21 1.40533 0.00002 0.00000 0.03209 0.02540 1.43073 A22 2.05529 -0.00003 0.00000 -0.05470 -0.05398 2.00131 A23 1.72299 0.00008 0.00000 0.07277 0.06761 1.79059 A24 2.01185 0.00002 0.00000 0.00177 0.00050 2.01235 A25 2.09569 -0.00005 0.00000 -0.01084 -0.00874 2.08695 A26 2.09401 0.00002 0.00000 0.00235 0.00260 2.09661 A27 1.08200 0.00004 0.00000 0.02729 0.02263 1.10464 A28 1.71863 0.00014 0.00000 -0.05224 -0.05649 1.66214 A29 2.05796 -0.00007 0.00000 0.02675 0.02336 2.08132 A30 1.28825 -0.00004 0.00000 0.05856 0.06028 1.34853 A31 2.09530 -0.00006 0.00000 -0.04265 -0.04056 2.05474 A32 2.09441 0.00000 0.00000 0.01703 0.01775 2.11216 A33 2.01162 0.00004 0.00000 0.02316 0.02141 2.03302 A34 1.08000 0.00006 0.00000 -0.00798 -0.01342 1.06658 D1 1.78454 0.00005 0.00000 0.03794 0.03774 1.82228 D2 -1.75009 0.00009 0.00000 0.02213 0.02342 -1.72668 D3 0.10521 0.00001 0.00000 -0.09068 -0.09258 0.01263 D4 -2.71805 -0.00002 0.00000 -0.00016 -0.00010 -2.71815 D5 0.60285 0.00003 0.00000 0.00177 0.00354 0.60639 D6 0.01033 0.00001 0.00000 -0.02003 -0.01946 -0.00913 D7 -2.95196 0.00005 0.00000 -0.01810 -0.01582 -2.96778 D8 1.47129 0.00007 0.00000 0.03206 0.03475 1.50603 D9 -1.49100 0.00011 0.00000 0.03399 0.03839 -1.45261 D10 -0.23147 -0.00002 0.00000 0.20332 0.20398 -0.02749 D11 -2.23876 0.00000 0.00000 0.16738 0.16308 -2.07568 D12 1.94648 0.00000 0.00000 0.16018 0.15986 2.10633 D13 2.04429 -0.00003 0.00000 0.12677 0.12557 2.16987 D14 -0.23653 -0.00002 0.00000 0.20821 0.20849 -0.02804 D15 -2.16383 -0.00006 0.00000 0.15811 0.15627 -2.00756 D16 2.96602 -0.00006 0.00000 -0.04754 -0.04867 2.91735 D17 0.00057 -0.00001 0.00000 -0.04117 -0.03977 -0.03920 D18 0.00154 -0.00002 0.00000 -0.04569 -0.04521 -0.04367 D19 -2.96390 0.00003 0.00000 -0.03932 -0.03631 -3.00021 D20 2.95159 -0.00007 0.00000 -0.03198 -0.03522 2.91637 D21 -0.60236 -0.00004 0.00000 -0.05330 -0.05485 -0.65721 D22 1.48932 -0.00008 0.00000 0.01870 0.01524 1.50455 D23 -0.01170 -0.00001 0.00000 -0.02527 -0.02591 -0.03761 D24 2.71753 0.00002 0.00000 -0.04659 -0.04555 2.67198 D25 -1.47397 -0.00003 0.00000 0.02541 0.02454 -1.44943 D26 1.74855 -0.00003 0.00000 0.04120 0.03887 1.78741 D27 2.14057 -0.00004 0.00000 -0.01051 -0.01476 2.12581 D28 -1.78520 0.00000 0.00000 0.02150 0.02130 -1.76390 D29 -1.39318 -0.00001 0.00000 -0.03021 -0.03233 -1.42551 D30 -0.10873 0.00001 0.00000 -0.07215 -0.07265 -0.18138 D31 0.28329 0.00000 0.00000 -0.12386 -0.12628 0.15701 D32 -1.94121 -0.00003 0.00000 0.10747 0.10655 -1.83465 D33 2.24477 -0.00002 0.00000 0.11419 0.11550 2.36028 D34 0.23917 -0.00001 0.00000 0.15824 0.16063 0.39980 D35 0.24454 -0.00001 0.00000 0.15280 0.15056 0.39510 D36 -2.03865 0.00001 0.00000 0.14268 0.14335 -1.89529 D37 -0.11283 0.00001 0.00000 -0.06815 -0.06535 -0.17818 D38 -1.57983 0.00003 0.00000 -0.03886 -0.03864 -1.61847 D39 1.98476 0.00005 0.00000 -0.02314 -0.02589 1.95886 D40 -0.00123 -0.00001 0.00000 -0.12278 -0.12382 -0.12504 D41 2.25491 -0.00001 0.00000 -0.16090 -0.16256 2.09236 D42 -1.33017 -0.00005 0.00000 -0.16145 -0.16102 -1.49119 D43 -2.25787 0.00000 0.00000 -0.10595 -0.10475 -2.36262 D44 -0.00172 -0.00001 0.00000 -0.14407 -0.14349 -0.14521 D45 2.69638 -0.00004 0.00000 -0.14462 -0.14195 2.55442 D46 1.32660 0.00002 0.00000 -0.08914 -0.09069 1.23591 D47 -2.70044 0.00002 0.00000 -0.12726 -0.12943 -2.82987 D48 -0.00234 -0.00002 0.00000 -0.12781 -0.12789 -0.13023 D49 0.10910 0.00001 0.00000 -0.09446 -0.09605 0.01305 D50 -1.98421 -0.00008 0.00000 -0.00225 0.00128 -1.98293 D51 1.58081 -0.00004 0.00000 -0.00123 -0.00022 1.58059 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.324332 0.001800 NO RMS Displacement 0.084539 0.001200 NO Predicted change in Energy=-2.582678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196351 1.793841 -0.724310 2 1 0 -0.195256 1.374116 -1.664112 3 1 0 0.318618 2.885428 -0.740861 4 6 0 0.055664 1.124926 0.482548 5 1 0 0.075433 1.690476 1.426991 6 6 0 0.106481 -0.276905 0.540827 7 1 0 0.206493 -0.753552 1.528996 8 6 0 0.252124 -1.041004 -0.605472 9 1 0 0.501238 -2.108676 -0.523611 10 1 0 -0.241136 -0.762426 -1.548800 11 6 0 2.091849 -0.290834 -1.333808 12 1 0 2.616686 -0.904525 -0.590108 13 1 0 1.956318 -0.759588 -2.317857 14 6 0 2.111526 1.087055 -1.218148 15 1 0 2.540160 1.518504 -0.298778 16 1 0 2.115259 1.730158 -2.109289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101250 0.000000 3 H 1.098537 1.844050 0.000000 4 C 1.386992 2.175593 2.159917 0.000000 5 H 2.157175 3.119018 2.487294 1.101004 0.000000 6 C 2.428299 2.771042 3.418782 1.403962 2.157970 7 H 3.400986 3.858019 4.290337 2.155570 2.449664 8 C 2.837883 2.674635 3.929328 2.431797 3.409268 9 H 3.919550 3.730373 5.002161 3.415710 4.291819 10 H 2.721338 2.140144 3.777953 2.788649 3.869402 11 C 2.882754 2.848159 3.685726 3.074016 3.951396 12 H 3.627287 3.775276 4.434815 3.439200 4.154598 13 H 3.486671 3.099895 4.295941 3.873777 4.854320 14 C 2.100314 2.366967 2.583886 2.668402 3.392130 15 H 2.397984 3.060635 2.645594 2.634026 3.013757 16 H 2.367368 2.379796 2.536762 3.365391 4.082615 6 7 8 9 10 6 C 0.000000 7 H 1.101668 0.000000 8 C 1.385302 2.154220 0.000000 9 H 2.155052 2.477182 1.099401 0.000000 10 H 2.173272 3.110189 1.100354 1.847841 0.000000 11 C 2.730593 3.458948 2.116086 2.547746 2.389863 12 H 2.823836 3.212853 2.368548 2.435060 3.017686 13 H 3.439034 4.226133 2.432229 2.675185 2.328146 14 C 2.995761 3.816252 2.891606 3.645285 3.010803 15 H 3.138666 3.734836 3.446774 4.167036 3.807992 16 H 3.884148 4.800971 3.662250 4.456016 3.475589 11 12 13 14 15 11 C 0.000000 12 H 1.097797 0.000000 13 H 1.098386 1.855319 0.000000 14 C 1.382875 2.148490 2.154887 0.000000 15 H 2.132129 2.441680 3.099557 1.102323 0.000000 16 H 2.164793 3.082352 2.503516 1.098967 1.871707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544566 1.348202 0.542598 2 1 0 0.174369 0.999216 1.519284 3 1 0 0.590569 2.441741 0.448573 4 6 0 1.338954 0.543965 -0.261079 5 1 0 2.011253 1.004479 -1.001451 6 6 0 1.147706 -0.846237 -0.304335 7 1 0 1.646187 -1.415617 -1.104957 8 6 0 0.193744 -1.467327 0.485136 9 1 0 -0.085730 -2.511829 0.286162 10 1 0 -0.007373 -1.133190 1.514059 11 6 0 -1.556455 -0.485919 -0.186772 12 1 0 -1.553628 -1.127784 -1.077369 13 1 0 -2.154232 -0.856404 0.656943 14 6 0 -1.309027 0.868051 -0.320515 15 1 0 -0.978245 1.234066 -1.306279 16 1 0 -1.800088 1.600917 0.334843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3601600 3.8858422 2.4650196 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 142.2483937176 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997512 0.000751 0.002625 0.070448 Ang= 8.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112674210462 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 0.000900880 -0.003620215 0.000700282 2 1 -0.000496655 -0.000859202 0.000644375 3 1 0.001001232 0.000127677 0.001062096 4 6 -0.000419961 -0.009838199 -0.002520867 5 1 0.000135913 -0.000013684 -0.000114580 6 6 0.000151329 0.009873668 -0.001537791 7 1 -0.000453012 0.000058943 -0.000148139 8 6 0.003375707 0.001445843 -0.000791613 9 1 -0.001158068 -0.000339905 0.000615109 10 1 0.000758212 0.001543244 0.000071034 11 6 -0.004767661 -0.004068653 0.000413768 12 1 0.000685288 -0.001276091 0.001162771 13 1 0.000145149 -0.000394398 -0.000923036 14 6 -0.001740726 0.005082453 0.004140720 15 1 0.002174725 0.002413959 -0.002752419 16 1 -0.000292352 -0.000135443 -0.000021708 ------------------------------------------------------------------- Cartesian Forces: Max 0.009873668 RMS 0.002694527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010632684 RMS 0.001441563 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04256 0.00173 0.00865 0.01083 0.01589 Eigenvalues --- 0.01687 0.01791 0.01909 0.01968 0.02031 Eigenvalues --- 0.02148 0.02531 0.02701 0.02805 0.03358 Eigenvalues --- 0.03585 0.05144 0.05871 0.06020 0.06745 Eigenvalues --- 0.07399 0.08176 0.08432 0.08714 0.10547 Eigenvalues --- 0.11891 0.12076 0.14851 0.25760 0.26522 Eigenvalues --- 0.30345 0.33040 0.34082 0.34872 0.35828 Eigenvalues --- 0.36532 0.36866 0.37270 0.47190 0.70965 Eigenvalues --- 0.73301 0.82305 Eigenvectors required to have negative eigenvalues: D5 D21 D45 D47 D43 1 0.26859 -0.23822 -0.23523 0.23002 -0.22494 A29 A34 D4 D41 A7 1 0.21096 -0.20279 0.19463 0.19048 -0.18513 RFO step: Lambda0=4.164721113D-04 Lambda=-1.79854785D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04851897 RMS(Int)= 0.00213503 Iteration 2 RMS(Cart)= 0.00220099 RMS(Int)= 0.00066511 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00066511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08106 -0.00053 0.00000 0.00007 -0.00018 2.08089 R2 2.07593 0.00022 0.00000 0.00023 0.00023 2.07616 R3 2.62104 -0.00285 0.00000 -0.00932 -0.00931 2.61173 R4 4.53153 -0.00048 0.00000 0.02439 0.02474 4.55627 R5 4.47292 -0.00093 0.00000 0.00855 0.00836 4.48128 R6 2.08060 -0.00010 0.00000 0.00138 0.00138 2.08197 R7 2.65310 -0.01063 0.00000 -0.01272 -0.01279 2.64031 R8 2.08185 -0.00020 0.00000 0.00058 0.00058 2.08244 R9 2.61784 -0.00156 0.00000 -0.00799 -0.00807 2.60977 R10 2.07757 0.00011 0.00000 -0.00087 -0.00087 2.07670 R11 2.07937 -0.00019 0.00000 -0.00037 -0.00016 2.07921 R12 4.47591 -0.00036 0.00000 0.03738 0.03771 4.51361 R13 4.51619 -0.00163 0.00000 -0.03910 -0.04041 4.47578 R14 4.39956 -0.00086 0.00000 -0.06059 -0.06007 4.33949 R15 2.07454 0.00121 0.00000 0.00311 0.00301 2.07755 R16 2.07565 0.00106 0.00000 0.00264 0.00324 2.07889 R17 2.61325 0.00388 0.00000 -0.00014 -0.00008 2.61318 R18 2.08309 -0.00139 0.00000 -0.00631 -0.00603 2.07705 R19 2.07675 -0.00006 0.00000 0.00221 0.00221 2.07896 A1 1.98826 0.00113 0.00000 0.01901 0.01840 2.00667 A2 2.12079 -0.00122 0.00000 -0.00998 -0.01015 2.11063 A3 2.04344 0.00105 0.00000 -0.01684 -0.01792 2.02552 A4 2.09859 -0.00020 0.00000 -0.00228 -0.00152 2.09706 A5 1.57878 -0.00182 0.00000 -0.06683 -0.06609 1.51269 A6 1.45993 0.00131 0.00000 0.06262 0.06271 1.52264 A7 1.09153 -0.00135 0.00000 0.01224 0.01078 1.10232 A8 2.09075 -0.00038 0.00000 -0.00130 -0.00095 2.08981 A9 2.11063 0.00066 0.00000 0.00272 0.00213 2.11276 A10 2.06761 -0.00016 0.00000 -0.00028 -0.00014 2.06748 A11 2.06295 0.00005 0.00000 0.00273 0.00297 2.06591 A12 2.11788 0.00018 0.00000 -0.00043 -0.00112 2.11675 A13 2.08752 -0.00007 0.00000 -0.00002 0.00023 2.08775 A14 2.09193 0.00020 0.00000 0.00042 0.00060 2.09254 A15 2.12071 -0.00130 0.00000 -0.00043 -0.00036 2.12035 A16 1.63866 0.00058 0.00000 -0.03621 -0.03741 1.60125 A17 1.99465 0.00065 0.00000 0.00638 0.00620 2.00084 A18 1.39922 -0.00026 0.00000 0.05552 0.05614 1.45536 A19 2.02472 0.00095 0.00000 -0.02636 -0.02729 1.99742 A20 1.08742 -0.00072 0.00000 0.03166 0.03120 1.11862 A21 1.43073 -0.00043 0.00000 0.00996 0.00790 1.43863 A22 2.00131 0.00108 0.00000 0.02085 0.02096 2.02227 A23 1.79059 -0.00125 0.00000 -0.03054 -0.03200 1.75860 A24 2.01235 0.00003 0.00000 -0.00127 -0.00157 2.01078 A25 2.08695 0.00027 0.00000 0.01343 0.01404 2.10100 A26 2.09661 -0.00034 0.00000 -0.00349 -0.00374 2.09287 A27 1.10464 -0.00128 0.00000 -0.00099 -0.00214 1.10249 A28 1.66214 -0.00271 0.00000 0.01792 0.01665 1.67878 A29 2.08132 0.00185 0.00000 -0.00338 -0.00456 2.07676 A30 1.34853 0.00061 0.00000 -0.03482 -0.03458 1.31395 A31 2.05474 0.00135 0.00000 0.03554 0.03611 2.09086 A32 2.11216 -0.00051 0.00000 -0.01491 -0.01484 2.09732 A33 2.03302 -0.00081 0.00000 -0.01801 -0.01840 2.01462 A34 1.06658 -0.00156 0.00000 0.00538 0.00370 1.07027 D1 1.82228 -0.00078 0.00000 -0.02993 -0.03036 1.79192 D2 -1.72668 -0.00153 0.00000 -0.01270 -0.01261 -1.73929 D3 0.01263 0.00019 0.00000 0.05230 0.05146 0.06409 D4 -2.71815 0.00056 0.00000 -0.01119 -0.01120 -2.72935 D5 0.60639 -0.00018 0.00000 -0.01839 -0.01797 0.58841 D6 -0.00913 0.00005 0.00000 0.01176 0.01183 0.00269 D7 -2.96778 -0.00070 0.00000 0.00455 0.00505 -2.96273 D8 1.50603 -0.00128 0.00000 -0.02892 -0.02793 1.47811 D9 -1.45261 -0.00202 0.00000 -0.03612 -0.03470 -1.48731 D10 -0.02749 -0.00044 0.00000 -0.11409 -0.11350 -0.14099 D11 -2.07568 -0.00097 0.00000 -0.09271 -0.09428 -2.16996 D12 2.10633 -0.00092 0.00000 -0.09522 -0.09507 2.01126 D13 2.16987 0.00015 0.00000 -0.06003 -0.06036 2.10950 D14 -0.02804 -0.00046 0.00000 -0.11657 -0.11675 -0.14479 D15 -2.00756 0.00017 0.00000 -0.07810 -0.07847 -2.08603 D16 2.91735 0.00098 0.00000 0.03937 0.03914 2.95649 D17 -0.03920 -0.00002 0.00000 0.02530 0.02583 -0.01337 D18 -0.04367 0.00026 0.00000 0.03237 0.03254 -0.01113 D19 -3.00021 -0.00073 0.00000 0.01830 0.01923 -2.98099 D20 2.91637 0.00153 0.00000 0.03488 0.03391 2.95029 D21 -0.65721 0.00048 0.00000 0.05366 0.05319 -0.60403 D22 1.50455 0.00150 0.00000 -0.00847 -0.00940 1.49515 D23 -0.03761 0.00050 0.00000 0.02034 0.02016 -0.01746 D24 2.67198 -0.00055 0.00000 0.03911 0.03943 2.71141 D25 -1.44943 0.00048 0.00000 -0.02302 -0.02316 -1.47260 D26 1.78741 0.00055 0.00000 -0.03687 -0.03765 1.74976 D27 2.12581 0.00089 0.00000 -0.00601 -0.00706 2.11875 D28 -1.76390 -0.00051 0.00000 -0.02033 -0.02051 -1.78441 D29 -1.42551 -0.00018 0.00000 0.01053 0.01008 -1.41543 D30 -0.18138 -0.00007 0.00000 0.03755 0.03712 -0.14426 D31 0.15701 0.00027 0.00000 0.06841 0.06771 0.22473 D32 -1.83465 0.00061 0.00000 -0.04637 -0.04704 -1.88170 D33 2.36028 0.00049 0.00000 -0.05149 -0.05137 2.30891 D34 0.39980 -0.00012 0.00000 -0.08358 -0.08231 0.31749 D35 0.39510 -0.00010 0.00000 -0.07317 -0.07361 0.32149 D36 -1.89529 -0.00021 0.00000 -0.08064 -0.08046 -1.97575 D37 -0.17818 0.00000 0.00000 0.03005 0.03092 -0.14726 D38 -1.61847 -0.00070 0.00000 0.03696 0.03715 -1.58132 D39 1.95886 -0.00054 0.00000 0.01763 0.01708 1.97594 D40 -0.12504 0.00032 0.00000 0.07127 0.07052 -0.05453 D41 2.09236 0.00133 0.00000 0.09830 0.09756 2.18992 D42 -1.49119 0.00121 0.00000 0.10078 0.10055 -1.39064 D43 -2.36262 -0.00024 0.00000 0.06047 0.06066 -2.30196 D44 -0.14521 0.00077 0.00000 0.08750 0.08770 -0.05751 D45 2.55442 0.00065 0.00000 0.08998 0.09069 2.64511 D46 1.23591 -0.00017 0.00000 0.03935 0.03881 1.27472 D47 -2.82987 0.00084 0.00000 0.06638 0.06585 -2.76402 D48 -0.13023 0.00072 0.00000 0.06886 0.06884 -0.06139 D49 0.01305 0.00021 0.00000 0.05421 0.05402 0.06707 D50 -1.98293 0.00137 0.00000 0.00135 0.00202 -1.98091 D51 1.58059 0.00144 0.00000 -0.00101 -0.00089 1.57970 Item Value Threshold Converged? Maximum Force 0.010633 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.187421 0.001800 NO RMS Displacement 0.048668 0.001200 NO Predicted change in Energy=-8.517410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195668 1.788776 -0.699194 2 1 0 -0.204879 1.373472 -1.637081 3 1 0 0.339259 2.878010 -0.698240 4 6 0 0.062452 1.105059 0.494496 5 1 0 0.098254 1.656980 1.447341 6 6 0 0.091898 -0.291310 0.532409 7 1 0 0.160621 -0.787103 1.514153 8 6 0 0.239121 -1.037017 -0.620626 9 1 0 0.439966 -2.115367 -0.553576 10 1 0 -0.198071 -0.710374 -1.576010 11 6 0 2.114828 -0.283549 -1.296715 12 1 0 2.619183 -0.867414 -0.513522 13 1 0 1.992123 -0.799865 -2.260342 14 6 0 2.118571 1.098507 -1.250451 15 1 0 2.581549 1.615219 -0.397957 16 1 0 2.057265 1.682972 -2.180476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101157 0.000000 3 H 1.098658 1.855032 0.000000 4 C 1.382068 2.164978 2.154669 0.000000 5 H 2.152783 3.112222 2.480426 1.101732 0.000000 6 C 2.419581 2.750684 3.408852 1.397194 2.152435 7 H 3.396364 3.838222 4.284816 2.151654 2.445792 8 C 2.827219 2.653445 3.917076 2.421404 3.399111 9 H 3.914489 3.709691 4.996487 3.407656 4.283812 10 H 2.677609 2.084752 3.733056 2.765984 3.851341 11 C 2.886994 2.870993 3.675087 3.057600 3.919447 12 H 3.600451 3.776146 4.388665 3.382843 4.070950 13 H 3.516461 3.152565 4.324221 3.865424 4.834226 14 C 2.116107 2.371393 2.576338 2.696759 3.416381 15 H 2.411077 3.059092 2.590882 2.720770 3.094127 16 H 2.381372 2.346990 2.564505 3.386553 4.123040 6 7 8 9 10 6 C 0.000000 7 H 1.101977 0.000000 8 C 1.381030 2.150790 0.000000 9 H 2.151209 2.473423 1.098942 0.000000 10 H 2.169131 3.111857 1.100269 1.851072 0.000000 11 C 2.727269 3.460270 2.131452 2.590941 2.368478 12 H 2.795181 3.187858 2.388500 2.511569 3.015040 13 H 3.415983 4.195399 2.412037 2.655708 2.296360 14 C 3.036048 3.877129 2.913670 3.692200 2.957173 15 H 3.270902 3.910014 3.545547 4.304401 3.810837 16 H 3.888471 4.832061 3.624516 4.437323 3.343654 11 12 13 14 15 11 C 0.000000 12 H 1.099393 0.000000 13 H 1.100099 1.857188 0.000000 14 C 1.382835 2.158362 2.153993 0.000000 15 H 2.151956 2.485607 3.106209 1.099129 0.000000 16 H 2.156745 3.098218 2.484975 1.100138 1.859257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342562 1.411524 0.531988 2 1 0 0.047993 1.006880 1.512824 3 1 0 0.207848 2.495933 0.418150 4 6 0 1.235379 0.734181 -0.276836 5 1 0 1.813623 1.286404 -1.034791 6 6 0 1.271188 -0.662374 -0.299260 7 1 0 1.868363 -1.158331 -1.081412 8 6 0 0.428491 -1.414155 0.495680 9 1 0 0.345292 -2.497955 0.334032 10 1 0 0.132577 -1.076116 1.500049 11 6 0 -1.454388 -0.718747 -0.221439 12 1 0 -1.315153 -1.316212 -1.133751 13 1 0 -1.974433 -1.232779 0.600474 14 6 0 -1.460421 0.662645 -0.284311 15 1 0 -1.271195 1.166622 -1.242584 16 1 0 -2.031783 1.247098 0.452075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766638 3.8533602 2.4547085 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 142.1966037809 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996890 -0.001963 -0.002642 -0.078743 Ang= -9.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111794322039 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 -0.001204361 -0.000402484 0.001193182 2 1 0.000256355 0.000641583 -0.000161737 3 1 0.000097782 -0.000073599 -0.000001635 4 6 -0.000259197 0.001850430 -0.000674505 5 1 0.000143711 0.000024586 -0.000038721 6 6 -0.000051768 -0.001680448 -0.000425298 7 1 0.000126541 0.000023799 -0.000006122 8 6 -0.000959729 -0.000492670 0.000692932 9 1 0.000231979 0.000030282 -0.000152292 10 1 0.000069557 0.000323988 -0.000087282 11 6 0.000847678 0.001249487 -0.000282356 12 1 -0.000197342 0.000342219 0.000344457 13 1 0.000157050 -0.000022550 0.000067467 14 6 0.000656677 -0.002251219 -0.000444021 15 1 0.000614894 0.000464094 -0.000101297 16 1 -0.000529827 -0.000027499 0.000077229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251219 RMS 0.000671418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511866 RMS 0.000275582 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04573 0.00148 0.00939 0.01082 0.01590 Eigenvalues --- 0.01691 0.01790 0.01914 0.01979 0.02038 Eigenvalues --- 0.02170 0.02549 0.02720 0.02811 0.03373 Eigenvalues --- 0.03607 0.05166 0.05900 0.06085 0.06802 Eigenvalues --- 0.07426 0.08247 0.08524 0.08775 0.10640 Eigenvalues --- 0.11916 0.12101 0.14889 0.25951 0.26705 Eigenvalues --- 0.30448 0.33102 0.34200 0.34912 0.35842 Eigenvalues --- 0.36535 0.36914 0.37288 0.47311 0.71050 Eigenvalues --- 0.73397 0.82378 Eigenvectors required to have negative eigenvalues: D5 D45 D21 D43 D47 1 -0.26413 0.24281 0.24175 0.22536 -0.22176 A29 D4 A34 A20 A7 1 -0.20169 -0.19447 0.19330 0.18565 0.18245 RFO step: Lambda0=3.674161248D-05 Lambda=-3.61274399D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04628422 RMS(Int)= 0.00183040 Iteration 2 RMS(Cart)= 0.00210302 RMS(Int)= 0.00066093 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00066092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08089 -0.00002 0.00000 -0.00098 -0.00086 2.08002 R2 2.07616 -0.00006 0.00000 0.00061 0.00061 2.07677 R3 2.61173 -0.00082 0.00000 0.00085 0.00110 2.61283 R4 4.55627 0.00058 0.00000 -0.01745 -0.01705 4.53923 R5 4.48128 0.00028 0.00000 -0.00660 -0.00693 4.47436 R6 2.08197 -0.00002 0.00000 0.00009 0.00009 2.08206 R7 2.64031 0.00151 0.00000 0.00174 0.00180 2.64211 R8 2.08244 -0.00001 0.00000 -0.00044 -0.00044 2.08200 R9 2.60977 -0.00041 0.00000 0.00460 0.00441 2.61417 R10 2.07670 0.00000 0.00000 0.00020 0.00020 2.07690 R11 2.07921 0.00004 0.00000 0.00266 0.00237 2.08158 R12 4.51361 0.00036 0.00000 0.02706 0.02726 4.54087 R13 4.47578 0.00028 0.00000 0.01075 0.00996 4.48574 R14 4.33949 0.00008 0.00000 0.06484 0.06504 4.40453 R15 2.07755 -0.00004 0.00000 0.00044 0.00053 2.07808 R16 2.07889 -0.00012 0.00000 -0.00101 -0.00036 2.07853 R17 2.61318 -0.00129 0.00000 0.00056 0.00050 2.61368 R18 2.07705 0.00034 0.00000 0.00223 0.00227 2.07932 R19 2.07896 -0.00005 0.00000 -0.00015 -0.00015 2.07881 A1 2.00667 -0.00009 0.00000 -0.00872 -0.00924 1.99743 A2 2.11063 0.00013 0.00000 0.00898 0.00922 2.11985 A3 2.02552 -0.00036 0.00000 -0.00879 -0.01018 2.01535 A4 2.09706 0.00003 0.00000 -0.00382 -0.00345 2.09361 A5 1.51269 0.00005 0.00000 -0.03778 -0.03720 1.47549 A6 1.52264 0.00014 0.00000 0.05105 0.05057 1.57321 A7 1.10232 0.00041 0.00000 0.00442 0.00297 1.10528 A8 2.08981 -0.00002 0.00000 -0.00240 -0.00208 2.08772 A9 2.11276 -0.00006 0.00000 0.00237 0.00174 2.11450 A10 2.06748 0.00005 0.00000 -0.00117 -0.00099 2.06649 A11 2.06591 -0.00004 0.00000 -0.00003 0.00036 2.06628 A12 2.11675 0.00004 0.00000 -0.00173 -0.00284 2.11391 A13 2.08775 -0.00003 0.00000 -0.00006 0.00047 2.08822 A14 2.09254 0.00006 0.00000 0.00181 0.00216 2.09469 A15 2.12035 0.00002 0.00000 -0.00725 -0.00694 2.11341 A16 1.60125 -0.00002 0.00000 -0.03781 -0.03772 1.56353 A17 2.00084 0.00000 0.00000 0.00202 0.00150 2.00234 A18 1.45536 0.00005 0.00000 0.01456 0.01485 1.47021 A19 1.99742 -0.00022 0.00000 0.03602 0.03510 2.03252 A20 1.11862 0.00021 0.00000 -0.02607 -0.02727 1.09135 A21 1.43863 0.00011 0.00000 -0.05526 -0.05650 1.38212 A22 2.02227 -0.00013 0.00000 0.04830 0.04828 2.07055 A23 1.75860 0.00009 0.00000 -0.04356 -0.04484 1.71376 A24 2.01078 0.00001 0.00000 0.00048 -0.00022 2.01057 A25 2.10100 0.00000 0.00000 -0.01119 -0.01050 2.09050 A26 2.09287 0.00004 0.00000 0.00079 0.00084 2.09371 A27 1.10249 0.00018 0.00000 -0.03302 -0.03469 1.06780 A28 1.67878 0.00043 0.00000 0.05769 0.05644 1.73523 A29 2.07676 -0.00037 0.00000 -0.01812 -0.01892 2.05784 A30 1.31395 -0.00018 0.00000 -0.03534 -0.03456 1.27939 A31 2.09086 -0.00005 0.00000 -0.00245 -0.00178 2.08908 A32 2.09732 0.00009 0.00000 -0.00217 -0.00195 2.09537 A33 2.01462 0.00000 0.00000 -0.00089 -0.00151 2.01311 A34 1.07027 0.00029 0.00000 0.00912 0.00733 1.07761 D1 1.79192 -0.00007 0.00000 -0.00512 -0.00468 1.78723 D2 -1.73929 0.00011 0.00000 -0.01582 -0.01499 -1.75428 D3 0.06409 0.00012 0.00000 0.05155 0.05144 0.11552 D4 -2.72935 -0.00015 0.00000 0.02319 0.02321 -2.70614 D5 0.58841 0.00003 0.00000 0.03127 0.03195 0.62036 D6 0.00269 0.00001 0.00000 0.01108 0.01130 0.01399 D7 -2.96273 0.00020 0.00000 0.01916 0.02004 -2.94269 D8 1.47811 0.00015 0.00000 -0.00236 -0.00197 1.47613 D9 -1.48731 0.00034 0.00000 0.00573 0.00676 -1.48055 D10 -0.14099 -0.00027 0.00000 -0.11325 -0.11337 -0.25436 D11 -2.16996 -0.00013 0.00000 -0.08237 -0.08305 -2.25300 D12 2.01126 -0.00014 0.00000 -0.07704 -0.07705 1.93421 D13 2.10950 -0.00020 0.00000 -0.08311 -0.08303 2.02647 D14 -0.14479 -0.00027 0.00000 -0.11557 -0.11519 -0.25998 D15 -2.08603 -0.00020 0.00000 -0.09836 -0.09893 -2.18496 D16 2.95649 -0.00014 0.00000 -0.00055 -0.00121 2.95528 D17 -0.01337 0.00004 0.00000 0.01158 0.01163 -0.00174 D18 -0.01113 0.00005 0.00000 0.00756 0.00754 -0.00359 D19 -2.98099 0.00023 0.00000 0.01969 0.02037 -2.96061 D20 2.95029 -0.00020 0.00000 -0.00743 -0.00841 2.94188 D21 -0.60403 0.00003 0.00000 -0.01664 -0.01723 -0.62126 D22 1.49515 -0.00025 0.00000 -0.00242 -0.00361 1.49154 D23 -0.01746 -0.00002 0.00000 0.00485 0.00459 -0.01286 D24 2.71141 0.00021 0.00000 -0.00436 -0.00422 2.70719 D25 -1.47260 -0.00006 0.00000 0.00986 0.00939 -1.46320 D26 1.74976 -0.00010 0.00000 0.01428 0.01372 1.76349 D27 2.11875 -0.00010 0.00000 0.04144 0.03998 2.15873 D28 -1.78441 0.00013 0.00000 0.00562 0.00562 -1.77879 D29 -1.41543 0.00013 0.00000 0.03278 0.03188 -1.38355 D30 -0.14426 0.00009 0.00000 0.04182 0.04213 -0.10213 D31 0.22473 0.00009 0.00000 0.06899 0.06838 0.29311 D32 -1.88170 -0.00010 0.00000 -0.07534 -0.07472 -1.95642 D33 2.30891 -0.00015 0.00000 -0.08110 -0.08064 2.22827 D34 0.31749 -0.00016 0.00000 -0.09257 -0.09275 0.22475 D35 0.32149 -0.00015 0.00000 -0.09162 -0.09225 0.22924 D36 -1.97575 -0.00013 0.00000 -0.07449 -0.07370 -2.04945 D37 -0.14726 0.00007 0.00000 0.04091 0.04157 -0.10569 D38 -1.58132 0.00021 0.00000 -0.01110 -0.01147 -1.59280 D39 1.97594 0.00007 0.00000 0.01342 0.01209 1.98802 D40 -0.05453 0.00020 0.00000 0.06175 0.06191 0.00738 D41 2.18992 0.00005 0.00000 0.08405 0.08375 2.27367 D42 -1.39064 0.00017 0.00000 0.06960 0.07006 -1.32058 D43 -2.30196 0.00030 0.00000 0.04338 0.04385 -2.25811 D44 -0.05751 0.00015 0.00000 0.06568 0.06570 0.00818 D45 2.64511 0.00027 0.00000 0.05123 0.05201 2.69711 D46 1.27472 0.00017 0.00000 0.06931 0.06897 1.34369 D47 -2.76402 0.00002 0.00000 0.09160 0.09081 -2.67321 D48 -0.06139 0.00013 0.00000 0.07716 0.07712 0.01573 D49 0.06707 0.00012 0.00000 0.05328 0.05272 0.11979 D50 -1.98091 -0.00014 0.00000 -0.01266 -0.01140 -1.99231 D51 1.57970 -0.00027 0.00000 0.00142 0.00177 1.58147 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.160817 0.001800 NO RMS Displacement 0.046259 0.001200 NO Predicted change in Energy=-1.943324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201371 1.802085 -0.674479 2 1 0 -0.221162 1.429800 -1.620210 3 1 0 0.370081 2.887714 -0.647924 4 6 0 0.060730 1.096191 0.506053 5 1 0 0.105658 1.630435 1.468592 6 6 0 0.081617 -0.301731 0.519757 7 1 0 0.145674 -0.815151 1.492455 8 6 0 0.241708 -1.025833 -0.648034 9 1 0 0.443717 -2.105189 -0.602373 10 1 0 -0.196873 -0.678922 -1.597064 11 6 0 2.120764 -0.294886 -1.256827 12 1 0 2.625569 -0.816161 -0.430556 13 1 0 2.048249 -0.864391 -2.195020 14 6 0 2.097555 1.087744 -1.284530 15 1 0 2.591411 1.657369 -0.483058 16 1 0 1.991740 1.617918 -2.242574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100700 0.000000 3 H 1.098980 1.849438 0.000000 4 C 1.382650 2.170657 2.153350 0.000000 5 H 2.152063 3.112518 2.475946 1.101779 0.000000 6 C 2.422103 2.769356 3.408702 1.398145 2.152704 7 H 3.398327 3.855263 4.282848 2.152540 2.446030 8 C 2.828329 2.681326 3.915651 2.422324 3.399173 9 H 3.915447 3.738209 4.993653 3.409416 4.284631 10 H 2.676781 2.108989 3.734058 2.764142 3.850052 11 C 2.901807 2.931076 3.683014 3.047389 3.898130 12 H 3.576513 3.816215 4.342022 3.333575 3.992812 13 H 3.582332 3.277796 4.391815 3.884573 4.839408 14 C 2.116119 2.367728 2.574747 2.711994 3.441198 15 H 2.402056 3.042281 2.544648 2.774456 3.160479 16 H 2.387103 2.306439 2.604816 3.399404 4.162957 6 7 8 9 10 6 C 0.000000 7 H 1.101746 0.000000 8 C 1.383361 2.152975 0.000000 9 H 2.154704 2.478170 1.099046 0.000000 10 H 2.168123 3.111434 1.101525 1.853107 0.000000 11 C 2.704518 3.424938 2.106125 2.553036 2.373749 12 H 2.763951 3.138128 2.402925 2.539998 3.057082 13 H 3.399153 4.149660 2.383866 2.578881 2.330777 14 C 3.041397 3.891335 2.883834 3.659964 2.912591 15 H 3.338080 3.999704 3.570419 4.334012 3.804443 16 H 3.868345 4.824751 3.548885 4.352948 3.237619 11 12 13 14 15 11 C 0.000000 12 H 1.099672 0.000000 13 H 1.099910 1.857136 0.000000 14 C 1.383102 2.152422 2.154589 0.000000 15 H 2.152097 2.474322 3.095983 1.100328 0.000000 16 H 2.155728 3.099982 2.483408 1.100059 1.859317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461090 1.395949 0.505689 2 1 0 0.149929 1.059686 1.506512 3 1 0 0.407728 2.483132 0.354226 4 6 0 1.295097 0.628657 -0.286406 5 1 0 1.912749 1.115428 -1.058079 6 6 0 1.213840 -0.767119 -0.282401 7 1 0 1.767880 -1.326303 -1.053243 8 6 0 0.297339 -1.427618 0.516008 9 1 0 0.116040 -2.501964 0.371740 10 1 0 0.034443 -1.046120 1.515359 11 6 0 -1.486325 -0.616065 -0.255800 12 1 0 -1.362534 -1.163728 -1.201325 13 1 0 -2.069113 -1.140007 0.515980 14 6 0 -1.413182 0.765076 -0.247348 15 1 0 -1.239182 1.307486 -1.188750 16 1 0 -1.925102 1.339114 0.539130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787466 3.8686805 2.4577744 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 142.2328989596 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999240 0.002499 0.000469 0.038888 Ang= 4.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111650421347 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001980591 -0.000100661 -0.001737209 2 1 -0.000328480 -0.000505432 0.000228107 3 1 0.000002342 0.000097126 0.000230750 4 6 0.000242314 -0.003633724 0.000714062 5 1 -0.000164007 -0.000018043 0.000005763 6 6 0.000117909 0.003346562 0.000787264 7 1 -0.000297924 -0.000026379 -0.000032362 8 6 0.002249670 0.000375407 -0.001636740 9 1 -0.000624614 -0.000135140 0.000226810 10 1 0.000203533 -0.000033491 0.000350500 11 6 -0.002307865 -0.002899400 0.000631685 12 1 0.000207786 -0.000208397 0.000085201 13 1 -0.000011917 -0.000156009 -0.000399117 14 6 -0.001525227 0.003798082 0.001094038 15 1 -0.000195486 0.000147606 -0.000345390 16 1 0.000451376 -0.000048105 -0.000203362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003798082 RMS 0.001245352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003023704 RMS 0.000524284 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 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 --- -0.06127 0.00222 0.00982 0.01041 0.01591 Eigenvalues --- 0.01683 0.01807 0.01875 0.01977 0.02058 Eigenvalues --- 0.02223 0.02544 0.02787 0.02905 0.03372 Eigenvalues --- 0.03712 0.05218 0.05895 0.06046 0.06810 Eigenvalues --- 0.07347 0.08297 0.08639 0.08947 0.10675 Eigenvalues --- 0.11882 0.12102 0.14865 0.25952 0.26637 Eigenvalues --- 0.30522 0.33120 0.34288 0.34948 0.35843 Eigenvalues --- 0.36538 0.36934 0.37281 0.47641 0.71126 Eigenvalues --- 0.73361 0.82424 Eigenvectors required to have negative eigenvalues: D5 D21 D47 D45 D43 1 0.24975 -0.24000 0.23779 -0.22277 -0.21584 A19 A20 D4 A29 A34 1 0.19574 -0.19455 0.19227 0.18799 -0.18207 RFO step: Lambda0=1.146018247D-04 Lambda=-1.00226527D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00709444 RMS(Int)= 0.00004260 Iteration 2 RMS(Cart)= 0.00004499 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08002 -0.00004 0.00000 0.00009 0.00010 2.08012 R2 2.07677 0.00010 0.00000 -0.00016 -0.00016 2.07661 R3 2.61283 0.00103 0.00000 -0.00143 -0.00143 2.61140 R4 4.53923 -0.00094 0.00000 0.00092 0.00093 4.54016 R5 4.47436 -0.00070 0.00000 0.00334 0.00333 4.47769 R6 2.08206 -0.00001 0.00000 0.00014 0.00014 2.08220 R7 2.64211 -0.00302 0.00000 -0.00107 -0.00107 2.64104 R8 2.08200 -0.00003 0.00000 0.00015 0.00015 2.08215 R9 2.61417 0.00071 0.00000 -0.00262 -0.00262 2.61155 R10 2.07690 0.00003 0.00000 -0.00025 -0.00025 2.07665 R11 2.08158 -0.00022 0.00000 -0.00124 -0.00123 2.08035 R12 4.54087 -0.00067 0.00000 -0.00031 -0.00031 4.54056 R13 4.48574 -0.00081 0.00000 -0.00655 -0.00654 4.47919 R14 4.40453 -0.00032 0.00000 -0.02183 -0.02184 4.38269 R15 2.07808 0.00029 0.00000 -0.00002 -0.00003 2.07805 R16 2.07853 0.00050 0.00000 0.00057 0.00057 2.07910 R17 2.61368 0.00275 0.00000 -0.00046 -0.00046 2.61322 R18 2.07932 -0.00031 0.00000 -0.00130 -0.00131 2.07801 R19 2.07881 0.00011 0.00000 0.00027 0.00027 2.07909 A1 1.99743 0.00026 0.00000 0.00498 0.00498 2.00241 A2 2.11985 -0.00036 0.00000 -0.00342 -0.00344 2.11641 A3 2.01535 0.00071 0.00000 -0.00065 -0.00067 2.01467 A4 2.09361 -0.00005 0.00000 0.00061 0.00062 2.09423 A5 1.47549 -0.00033 0.00000 0.00211 0.00212 1.47762 A6 1.57321 0.00001 0.00000 -0.00587 -0.00589 1.56731 A7 1.10528 -0.00075 0.00000 0.00217 0.00214 1.10742 A8 2.08772 -0.00009 0.00000 0.00031 0.00032 2.08804 A9 2.11450 0.00026 0.00000 0.00078 0.00076 2.11525 A10 2.06649 -0.00012 0.00000 -0.00027 -0.00027 2.06622 A11 2.06628 0.00004 0.00000 0.00002 0.00002 2.06630 A12 2.11391 0.00002 0.00000 0.00112 0.00109 2.11501 A13 2.08822 -0.00001 0.00000 -0.00003 -0.00003 2.08819 A14 2.09469 -0.00006 0.00000 -0.00039 -0.00039 2.09430 A15 2.11341 -0.00017 0.00000 0.00242 0.00237 2.11578 A16 1.56353 -0.00012 0.00000 0.00100 0.00099 1.56452 A17 2.00234 0.00004 0.00000 0.00023 0.00026 2.00260 A18 1.47021 0.00005 0.00000 0.00835 0.00836 1.47858 A19 2.03252 0.00053 0.00000 -0.01485 -0.01484 2.01768 A20 1.09135 -0.00042 0.00000 0.01379 0.01377 1.10513 A21 1.38212 -0.00025 0.00000 0.01626 0.01629 1.39841 A22 2.07055 0.00038 0.00000 -0.01179 -0.01180 2.05875 A23 1.71376 -0.00021 0.00000 0.00644 0.00644 1.72020 A24 2.01057 0.00003 0.00000 0.00125 0.00120 2.01177 A25 2.09050 -0.00007 0.00000 0.00348 0.00348 2.09397 A26 2.09371 -0.00009 0.00000 0.00058 0.00055 2.09426 A27 1.06780 -0.00048 0.00000 0.01116 0.01113 1.07893 A28 1.73523 -0.00075 0.00000 -0.01142 -0.01142 1.72381 A29 2.05784 0.00071 0.00000 -0.00157 -0.00158 2.05626 A30 1.27939 0.00023 0.00000 0.00665 0.00665 1.28605 A31 2.08908 0.00015 0.00000 0.00520 0.00517 2.09425 A32 2.09537 -0.00018 0.00000 -0.00117 -0.00116 2.09420 A33 2.01311 -0.00007 0.00000 -0.00101 -0.00102 2.01209 A34 1.07761 -0.00065 0.00000 0.00319 0.00315 1.08076 D1 1.78723 0.00007 0.00000 -0.00179 -0.00179 1.78545 D2 -1.75428 -0.00034 0.00000 0.00420 0.00421 -1.75007 D3 0.11552 -0.00002 0.00000 -0.00664 -0.00665 0.10888 D4 -2.70614 0.00037 0.00000 -0.00919 -0.00918 -2.71533 D5 0.62036 0.00003 0.00000 -0.01435 -0.01434 0.60602 D6 0.01399 0.00001 0.00000 -0.00198 -0.00198 0.01201 D7 -2.94269 -0.00033 0.00000 -0.00714 -0.00714 -2.94983 D8 1.47613 -0.00037 0.00000 -0.00298 -0.00299 1.47315 D9 -1.48055 -0.00071 0.00000 -0.00814 -0.00814 -1.48869 D10 -0.25436 0.00006 0.00000 0.01469 0.01468 -0.23967 D11 -2.25300 -0.00015 0.00000 0.00821 0.00820 -2.24480 D12 1.93421 -0.00012 0.00000 0.00706 0.00705 1.94126 D13 2.02647 0.00011 0.00000 0.01129 0.01131 2.03778 D14 -0.25998 0.00005 0.00000 0.01515 0.01513 -0.24485 D15 -2.18496 0.00011 0.00000 0.01309 0.01308 -2.17188 D16 2.95528 0.00035 0.00000 0.00871 0.00870 2.96399 D17 -0.00174 0.00002 0.00000 0.00187 0.00186 0.00012 D18 -0.00359 0.00001 0.00000 0.00355 0.00355 -0.00004 D19 -2.96061 -0.00032 0.00000 -0.00329 -0.00329 -2.96390 D20 2.94188 0.00044 0.00000 0.00861 0.00860 2.95048 D21 -0.62126 -0.00006 0.00000 0.01490 0.01490 -0.60636 D22 1.49154 0.00045 0.00000 -0.00167 -0.00168 1.48986 D23 -0.01286 0.00010 0.00000 0.00168 0.00167 -0.01119 D24 2.70719 -0.00039 0.00000 0.00796 0.00796 2.71515 D25 -1.46320 0.00011 0.00000 -0.00861 -0.00861 -1.47181 D26 1.76349 0.00010 0.00000 -0.01222 -0.01224 1.75125 D27 2.15873 0.00025 0.00000 -0.01431 -0.01432 2.14440 D28 -1.77879 -0.00039 0.00000 -0.00642 -0.00644 -1.78522 D29 -1.38355 -0.00024 0.00000 -0.00851 -0.00852 -1.39207 D30 -0.10213 -0.00003 0.00000 -0.00368 -0.00369 -0.10582 D31 0.29311 0.00012 0.00000 -0.00578 -0.00577 0.28734 D32 -1.95642 0.00010 0.00000 0.00974 0.00973 -1.94669 D33 2.22827 0.00014 0.00000 0.01081 0.01077 2.23904 D34 0.22475 0.00001 0.00000 0.00812 0.00813 0.23288 D35 0.22924 -0.00001 0.00000 0.00860 0.00861 0.23785 D36 -2.04945 0.00002 0.00000 0.00635 0.00641 -2.04305 D37 -0.10569 -0.00001 0.00000 -0.00396 -0.00396 -0.10965 D38 -1.59280 -0.00036 0.00000 0.01004 0.01003 -1.58277 D39 1.98802 -0.00003 0.00000 -0.00247 -0.00251 1.98552 D40 0.00738 -0.00014 0.00000 -0.00534 -0.00533 0.00206 D41 2.27367 0.00027 0.00000 -0.01391 -0.01392 2.25975 D42 -1.32058 0.00002 0.00000 -0.00665 -0.00664 -1.32722 D43 -2.25811 -0.00041 0.00000 0.00247 0.00249 -2.25562 D44 0.00818 0.00000 0.00000 -0.00610 -0.00611 0.00207 D45 2.69711 -0.00025 0.00000 0.00116 0.00117 2.69829 D46 1.34369 -0.00009 0.00000 -0.01086 -0.01085 1.33284 D47 -2.67321 0.00032 0.00000 -0.01943 -0.01945 -2.69266 D48 0.01573 0.00007 0.00000 -0.01217 -0.01217 0.00356 D49 0.11979 0.00000 0.00000 -0.00695 -0.00694 0.11284 D50 -1.99231 0.00027 0.00000 0.00672 0.00675 -1.98556 D51 1.58147 0.00054 0.00000 -0.00008 -0.00007 1.58140 Item Value Threshold Converged? Maximum Force 0.003024 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.025622 0.001800 NO RMS Displacement 0.007094 0.001200 NO Predicted change in Energy= 7.090843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199626 1.798991 -0.676866 2 1 0 -0.218219 1.416306 -1.620590 3 1 0 0.363327 2.885375 -0.653683 4 6 0 0.064234 1.095472 0.504811 5 1 0 0.110046 1.631537 1.466379 6 6 0 0.083041 -0.301881 0.521574 7 1 0 0.142985 -0.813363 1.495643 8 6 0 0.237864 -1.029393 -0.643163 9 1 0 0.430159 -2.110250 -0.594319 10 1 0 -0.190296 -0.680172 -1.595343 11 6 0 2.123850 -0.290149 -1.262375 12 1 0 2.622793 -0.820803 -0.438538 13 1 0 2.041094 -0.854991 -2.202890 14 6 0 2.104535 1.092430 -1.282367 15 1 0 2.589728 1.660667 -0.475587 16 1 0 2.003043 1.627219 -2.238479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100752 0.000000 3 H 1.098893 1.852368 0.000000 4 C 1.381894 2.167958 2.152979 0.000000 5 H 2.151642 3.111825 2.476070 1.101852 0.000000 6 C 2.421469 2.762570 3.408576 1.397580 2.152089 7 H 3.398147 3.848740 4.283552 2.152116 2.445297 8 C 2.828843 2.672979 3.916792 2.421372 3.398094 9 H 3.916903 3.729642 4.996425 3.408613 4.283680 10 H 2.672431 2.096816 3.729121 2.761945 3.848160 11 C 2.899994 2.919862 3.681562 3.047115 3.897996 12 H 3.576571 3.804373 4.345944 3.332903 3.994568 13 H 3.572587 3.256127 4.382383 3.878650 4.834800 14 C 2.120033 2.369489 2.577150 2.712350 3.438637 15 H 2.402548 3.042254 2.547252 2.767444 3.149746 16 H 2.391747 2.315226 2.604458 3.401084 4.160459 6 7 8 9 10 6 C 0.000000 7 H 1.101825 0.000000 8 C 1.381975 2.151781 0.000000 9 H 2.153116 2.476353 1.098916 0.000000 10 H 2.167753 3.111753 1.100874 1.852603 0.000000 11 C 2.710630 3.435730 2.118218 2.574423 2.370286 12 H 2.764315 3.144926 2.402763 2.548449 3.044905 13 H 3.400384 4.157366 2.390566 2.599671 2.319219 14 C 3.047088 3.898341 2.897443 3.678873 2.916560 15 H 3.336076 3.999141 3.577117 4.347143 3.802882 16 H 3.876303 4.833210 3.566297 4.375603 3.247832 11 12 13 14 15 11 C 0.000000 12 H 1.099657 0.000000 13 H 1.100210 1.858085 0.000000 14 C 1.382858 2.154321 2.154956 0.000000 15 H 2.154474 2.481966 3.100501 1.099635 0.000000 16 H 2.154918 3.101078 2.482756 1.100205 1.858253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393280 1.412795 0.511217 2 1 0 0.097383 1.049714 1.507346 3 1 0 0.288368 2.497161 0.367307 4 6 0 1.259935 0.690707 -0.286986 5 1 0 1.851173 1.210097 -1.058186 6 6 0 1.250553 -0.706841 -0.286116 7 1 0 1.834690 -1.235144 -1.056633 8 6 0 0.374013 -1.415982 0.513042 9 1 0 0.254768 -2.499150 0.371114 10 1 0 0.083593 -1.047057 1.508769 11 6 0 -1.459769 -0.682961 -0.252969 12 1 0 -1.307250 -1.231747 -1.193617 13 1 0 -2.009358 -1.231154 0.526710 14 6 0 -1.452158 0.699874 -0.250782 15 1 0 -1.295566 1.250189 -1.189840 16 1 0 -1.992929 1.251541 0.532596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760344 3.8580230 2.4537963 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 142.1944528153 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 -0.000993 -0.000494 -0.024293 Ang= -2.79 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) = 0.111655406873 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 0.000104777 -0.000045726 -0.000071323 2 1 0.000030273 -0.000050910 0.000013357 3 1 -0.000003005 0.000001343 0.000002307 4 6 0.000059337 -0.000241475 0.000010073 5 1 -0.000009383 -0.000005274 0.000002374 6 6 0.000026879 0.000258510 0.000004850 7 1 -0.000016156 -0.000001483 0.000005090 8 6 0.000077328 0.000016080 -0.000088358 9 1 -0.000043149 -0.000002046 0.000010129 10 1 0.000106010 0.000011194 0.000037567 11 6 -0.000107037 -0.000191584 0.000026412 12 1 -0.000007464 -0.000034752 0.000007607 13 1 -0.000071447 -0.000013109 -0.000007901 14 6 -0.000099986 0.000257188 0.000029338 15 1 -0.000053939 0.000031435 0.000014136 16 1 0.000006965 0.000010607 0.000004342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258510 RMS 0.000081313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242631 RMS 0.000040857 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 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 --- -0.05340 0.00223 0.00922 0.01089 0.01590 Eigenvalues --- 0.01663 0.01807 0.01829 0.01907 0.02059 Eigenvalues --- 0.02231 0.02545 0.02680 0.02800 0.03365 Eigenvalues --- 0.03686 0.05207 0.05835 0.06078 0.06828 Eigenvalues --- 0.07395 0.08268 0.08565 0.08779 0.10584 Eigenvalues --- 0.11901 0.12118 0.14879 0.26003 0.26699 Eigenvalues --- 0.30526 0.33123 0.34294 0.34945 0.35846 Eigenvalues --- 0.36539 0.36934 0.37284 0.47625 0.71162 Eigenvalues --- 0.73385 0.82061 Eigenvectors required to have negative eigenvalues: D47 D5 D21 D45 D43 1 0.26411 0.25466 -0.22394 -0.21659 -0.21103 D41 D4 A22 A27 A29 1 0.20905 0.19289 0.18991 -0.18878 0.18759 RFO step: Lambda0=3.270676469D-07 Lambda=-1.55461127D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146584 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08012 -0.00001 0.00000 0.00001 0.00001 2.08013 R2 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R3 2.61140 0.00001 0.00000 -0.00011 -0.00011 2.61129 R4 4.54016 -0.00008 0.00000 0.00027 0.00027 4.54042 R5 4.47769 -0.00008 0.00000 -0.00092 -0.00092 4.47677 R6 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08218 R7 2.64104 -0.00024 0.00000 -0.00029 -0.00029 2.64076 R8 2.08215 0.00000 0.00000 0.00004 0.00004 2.08218 R9 2.61155 0.00001 0.00000 -0.00015 -0.00015 2.61140 R10 2.07665 -0.00001 0.00000 -0.00003 -0.00003 2.07662 R11 2.08035 -0.00004 0.00000 -0.00014 -0.00014 2.08021 R12 4.54056 -0.00005 0.00000 -0.00060 -0.00060 4.53997 R13 4.47919 -0.00007 0.00000 -0.00212 -0.00212 4.47707 R14 4.38269 -0.00005 0.00000 -0.00568 -0.00568 4.37701 R15 2.07805 0.00002 0.00000 -0.00002 -0.00002 2.07803 R16 2.07910 0.00003 0.00000 0.00001 0.00001 2.07911 R17 2.61322 0.00020 0.00000 0.00011 0.00011 2.61333 R18 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R19 2.07909 0.00000 0.00000 0.00003 0.00003 2.07912 A1 2.00241 0.00001 0.00000 0.00021 0.00021 2.00262 A2 2.11641 -0.00001 0.00000 -0.00030 -0.00030 2.11611 A3 2.01467 0.00005 0.00000 0.00042 0.00041 2.01509 A4 2.09423 0.00000 0.00000 0.00017 0.00017 2.09440 A5 1.47762 -0.00003 0.00000 0.00082 0.00082 1.47844 A6 1.56731 -0.00001 0.00000 -0.00127 -0.00127 1.56604 A7 1.10742 -0.00005 0.00000 -0.00026 -0.00026 1.10716 A8 2.08804 0.00000 0.00000 0.00016 0.00016 2.08821 A9 2.11525 0.00001 0.00000 -0.00030 -0.00030 2.11495 A10 2.06622 0.00000 0.00000 0.00017 0.00017 2.06640 A11 2.06630 0.00000 0.00000 0.00005 0.00005 2.06635 A12 2.11501 0.00000 0.00000 0.00004 0.00004 2.11505 A13 2.08819 0.00000 0.00000 -0.00003 -0.00003 2.08816 A14 2.09430 0.00000 0.00000 0.00006 0.00006 2.09436 A15 2.11578 -0.00001 0.00000 0.00039 0.00039 2.11617 A16 1.56452 -0.00001 0.00000 0.00114 0.00114 1.56566 A17 2.00260 0.00000 0.00000 -0.00002 -0.00002 2.00258 A18 1.47858 0.00000 0.00000 -0.00055 -0.00055 1.47803 A19 2.01768 0.00003 0.00000 -0.00176 -0.00177 2.01592 A20 1.10513 -0.00002 0.00000 0.00132 0.00132 1.10645 A21 1.39841 -0.00001 0.00000 0.00237 0.00237 1.40078 A22 2.05875 0.00002 0.00000 -0.00087 -0.00087 2.05788 A23 1.72020 -0.00003 0.00000 0.00116 0.00116 1.72136 A24 2.01177 -0.00001 0.00000 0.00006 0.00006 2.01183 A25 2.09397 0.00001 0.00000 0.00063 0.00063 2.09461 A26 2.09426 0.00000 0.00000 -0.00022 -0.00022 2.09404 A27 1.07893 -0.00003 0.00000 0.00067 0.00067 1.07961 A28 1.72381 -0.00007 0.00000 -0.00184 -0.00185 1.72196 A29 2.05626 0.00005 0.00000 0.00122 0.00122 2.05748 A30 1.28605 0.00001 0.00000 0.00051 0.00051 1.28656 A31 2.09425 0.00002 0.00000 0.00024 0.00024 2.09449 A32 2.09420 0.00000 0.00000 -0.00001 -0.00001 2.09420 A33 2.01209 -0.00001 0.00000 -0.00012 -0.00012 2.01197 A34 1.08076 -0.00005 0.00000 -0.00076 -0.00076 1.08000 D1 1.78545 -0.00001 0.00000 -0.00007 -0.00007 1.78537 D2 -1.75007 -0.00002 0.00000 0.00019 0.00019 -1.74987 D3 0.10888 0.00000 0.00000 -0.00140 -0.00140 0.10747 D4 -2.71533 0.00002 0.00000 -0.00064 -0.00064 -2.71597 D5 0.60602 -0.00003 0.00000 -0.00090 -0.00090 0.60512 D6 0.01201 0.00000 0.00000 -0.00036 -0.00036 0.01165 D7 -2.94983 -0.00004 0.00000 -0.00062 -0.00062 -2.95044 D8 1.47315 -0.00004 0.00000 -0.00016 -0.00016 1.47299 D9 -1.48869 -0.00008 0.00000 -0.00041 -0.00041 -1.48910 D10 -0.23967 0.00001 0.00000 0.00312 0.00312 -0.23656 D11 -2.24480 0.00000 0.00000 0.00244 0.00244 -2.24236 D12 1.94126 0.00000 0.00000 0.00218 0.00218 1.94343 D13 2.03778 0.00001 0.00000 0.00267 0.00266 2.04044 D14 -0.24485 0.00001 0.00000 0.00308 0.00308 -0.24177 D15 -2.17188 0.00002 0.00000 0.00312 0.00312 -2.16875 D16 2.96399 0.00004 0.00000 -0.00019 -0.00019 2.96379 D17 0.00012 0.00000 0.00000 -0.00059 -0.00059 -0.00047 D18 -0.00004 0.00000 0.00000 -0.00044 -0.00044 -0.00048 D19 -2.96390 -0.00004 0.00000 -0.00084 -0.00084 -2.96475 D20 2.95048 0.00004 0.00000 0.00039 0.00039 2.95087 D21 -0.60636 0.00002 0.00000 0.00160 0.00159 -0.60476 D22 1.48986 0.00005 0.00000 0.00037 0.00037 1.49022 D23 -0.01119 0.00001 0.00000 -0.00002 -0.00002 -0.01122 D24 2.71515 -0.00001 0.00000 0.00118 0.00118 2.71634 D25 -1.47181 0.00001 0.00000 -0.00004 -0.00004 -1.47186 D26 1.75125 0.00000 0.00000 -0.00098 -0.00098 1.75027 D27 2.14440 0.00001 0.00000 -0.00156 -0.00156 2.14284 D28 -1.78522 -0.00002 0.00000 0.00018 0.00018 -1.78504 D29 -1.39207 -0.00001 0.00000 -0.00040 -0.00041 -1.39247 D30 -0.10582 0.00000 0.00000 -0.00141 -0.00141 -0.10723 D31 0.28734 0.00001 0.00000 -0.00200 -0.00200 0.28534 D32 -1.94669 0.00002 0.00000 0.00258 0.00258 -1.94411 D33 2.23904 0.00001 0.00000 0.00262 0.00262 2.24166 D34 0.23288 0.00000 0.00000 0.00312 0.00311 0.23599 D35 0.23785 0.00000 0.00000 0.00329 0.00329 0.24114 D36 -2.04305 0.00000 0.00000 0.00207 0.00207 -2.04098 D37 -0.10965 0.00000 0.00000 -0.00153 -0.00153 -0.11118 D38 -1.58277 -0.00001 0.00000 0.00105 0.00105 -1.58172 D39 1.98552 -0.00002 0.00000 -0.00005 -0.00005 1.98547 D40 0.00206 -0.00002 0.00000 -0.00174 -0.00174 0.00031 D41 2.25975 0.00000 0.00000 -0.00156 -0.00156 2.25819 D42 -1.32722 0.00001 0.00000 -0.00131 -0.00131 -1.32853 D43 -2.25562 -0.00003 0.00000 -0.00201 -0.00201 -2.25763 D44 0.00207 0.00000 0.00000 -0.00183 -0.00183 0.00024 D45 2.69829 0.00001 0.00000 -0.00158 -0.00158 2.69671 D46 1.33284 -0.00003 0.00000 -0.00324 -0.00324 1.32959 D47 -2.69266 -0.00001 0.00000 -0.00306 -0.00307 -2.69572 D48 0.00356 0.00000 0.00000 -0.00281 -0.00281 0.00075 D49 0.11284 0.00000 0.00000 -0.00137 -0.00137 0.11147 D50 -1.98556 0.00003 0.00000 -0.00003 -0.00003 -1.98559 D51 1.58140 0.00002 0.00000 -0.00030 -0.00030 1.58110 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005114 0.001800 NO RMS Displacement 0.001466 0.001200 NO Predicted change in Energy=-6.137631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199691 1.798250 -0.677701 2 1 0 -0.217418 1.414068 -1.621148 3 1 0 0.362635 2.884762 -0.655582 4 6 0 0.064343 1.095688 0.504481 5 1 0 0.109739 1.632406 1.465695 6 6 0 0.083432 -0.301502 0.521947 7 1 0 0.143608 -0.812534 1.496260 8 6 0 0.237766 -1.029588 -0.642401 9 1 0 0.429930 -2.110434 -0.593133 10 1 0 -0.189513 -0.680602 -1.594980 11 6 0 2.123528 -0.289815 -1.263234 12 1 0 2.622796 -0.822641 -0.441013 13 1 0 2.038388 -0.852938 -2.204573 14 6 0 2.104936 1.092862 -1.281024 15 1 0 2.589638 1.659778 -0.473025 16 1 0 2.004309 1.629234 -2.236360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100758 0.000000 3 H 1.098885 1.852490 0.000000 4 C 1.381835 2.167730 2.153024 0.000000 5 H 2.151684 3.111800 2.476322 1.101844 0.000000 6 C 2.421080 2.761620 3.408344 1.397429 2.152058 7 H 3.397859 3.847899 4.283503 2.152027 2.445366 8 C 2.828315 2.671440 3.916364 2.421200 3.398040 9 H 3.916372 3.728000 4.996040 3.408464 4.283707 10 H 2.671626 2.095019 3.728157 2.761772 3.848024 11 C 2.898967 2.917421 3.680751 3.047076 3.898376 12 H 3.577224 3.802947 4.347322 3.334611 3.997281 13 H 3.569446 3.250902 4.379261 3.877237 4.833994 14 C 2.119322 2.369005 2.576373 2.711467 3.437497 15 H 2.402689 3.042716 2.548226 2.766013 3.147902 16 H 2.390529 2.315351 2.601981 3.400051 4.158680 6 7 8 9 10 6 C 0.000000 7 H 1.101845 0.000000 8 C 1.381896 2.151709 0.000000 9 H 2.153067 2.476305 1.098900 0.000000 10 H 2.167855 3.111935 1.100802 1.852519 0.000000 11 C 2.710904 3.436295 2.118677 2.575260 2.369162 12 H 2.765366 3.146348 2.402447 2.547590 3.043172 13 H 3.399978 4.157883 2.390361 2.600995 2.316214 14 C 3.046544 3.897518 2.898095 3.679666 2.916888 15 H 3.334315 3.996683 3.576686 4.346638 3.802610 16 H 3.876308 4.832896 3.568012 4.377668 3.249548 11 12 13 14 15 11 C 0.000000 12 H 1.099645 0.000000 13 H 1.100216 1.858116 0.000000 14 C 1.382917 2.154751 2.154880 0.000000 15 H 2.154670 2.482847 3.100948 1.099633 0.000000 16 H 2.154979 3.101208 2.482609 1.100222 1.858197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388489 1.413135 0.512045 2 1 0 0.093273 1.047569 1.507473 3 1 0 0.280240 2.497350 0.369537 4 6 0 1.257596 0.694653 -0.286644 5 1 0 1.847389 1.216538 -1.057255 6 6 0 1.252612 -0.702767 -0.286630 7 1 0 1.838314 -1.228811 -1.057533 8 6 0 0.378795 -1.415163 0.512475 9 1 0 0.263150 -2.498661 0.370201 10 1 0 0.086333 -1.047439 1.507970 11 6 0 -1.458025 -0.686970 -0.252128 12 1 0 -1.305157 -1.237360 -1.191768 13 1 0 -2.004714 -1.235113 0.529630 14 6 0 -1.453648 0.695940 -0.251952 15 1 0 -1.297514 1.245476 -1.191539 16 1 0 -1.996224 1.247481 0.530290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767057 3.8586559 2.4543898 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 142.2016213432 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000097 0.000014 -0.001497 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654731614 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091866 0.000040342 -0.000109088 2 1 0.000002932 -0.000006511 -0.000007467 3 1 -0.000014974 0.000006448 0.000003784 4 6 0.000028775 -0.000082322 0.000086654 5 1 -0.000002965 -0.000001473 0.000002164 6 6 -0.000013393 0.000046275 0.000064126 7 1 -0.000021156 -0.000002615 0.000000034 8 6 0.000112420 -0.000027053 -0.000080405 9 1 -0.000033298 -0.000006815 0.000009558 10 1 0.000012196 0.000004023 0.000023453 11 6 -0.000081183 -0.000111439 -0.000002318 12 1 -0.000008766 0.000009701 0.000009182 13 1 0.000001009 -0.000012730 -0.000016715 14 6 -0.000074142 0.000138491 0.000015084 15 1 -0.000023181 0.000006970 0.000009407 16 1 0.000023859 -0.000001291 -0.000007452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138491 RMS 0.000048323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120772 RMS 0.000021042 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05242 0.00159 0.00878 0.01086 0.01569 Eigenvalues --- 0.01606 0.01764 0.01804 0.01891 0.02037 Eigenvalues --- 0.02207 0.02531 0.02596 0.02812 0.03373 Eigenvalues --- 0.03673 0.05189 0.05820 0.06051 0.06835 Eigenvalues --- 0.07395 0.08181 0.08553 0.08775 0.10568 Eigenvalues --- 0.11902 0.12139 0.14886 0.26001 0.26708 Eigenvalues --- 0.30536 0.33128 0.34308 0.34946 0.35846 Eigenvalues --- 0.36539 0.36928 0.37283 0.47738 0.71234 Eigenvalues --- 0.73386 0.81821 Eigenvectors required to have negative eigenvalues: D5 D47 D45 R13 D43 1 -0.25462 -0.24969 0.22564 0.22011 0.21467 D21 D41 R5 D4 A29 1 0.20591 -0.20347 0.20258 -0.19687 -0.19204 RFO step: Lambda0=1.460640577D-07 Lambda=-3.58324623D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070069 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08013 0.00001 0.00000 0.00007 0.00007 2.08020 R2 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R3 2.61129 0.00011 0.00000 0.00007 0.00007 2.61136 R4 4.54042 -0.00005 0.00000 -0.00055 -0.00055 4.53988 R5 4.47677 -0.00004 0.00000 -0.00040 -0.00040 4.47637 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.64076 -0.00002 0.00000 0.00013 0.00013 2.64089 R8 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08218 R9 2.61140 0.00006 0.00000 -0.00009 -0.00009 2.61132 R10 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R11 2.08021 0.00000 0.00000 -0.00008 -0.00008 2.08013 R12 4.53997 -0.00003 0.00000 -0.00103 -0.00103 4.53894 R13 4.47707 -0.00004 0.00000 -0.00098 -0.00098 4.47609 R14 4.37701 -0.00001 0.00000 -0.00113 -0.00113 4.37588 R15 2.07803 0.00002 0.00000 0.00000 0.00000 2.07803 R16 2.07911 0.00002 0.00000 0.00003 0.00003 2.07913 R17 2.61333 0.00012 0.00000 -0.00003 -0.00003 2.61330 R18 2.07801 0.00001 0.00000 0.00003 0.00003 2.07804 R19 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07910 A1 2.00262 0.00000 0.00000 0.00004 0.00004 2.00266 A2 2.11611 0.00000 0.00000 0.00001 0.00001 2.11613 A3 2.01509 0.00002 0.00000 0.00001 0.00001 2.01509 A4 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A5 1.47844 0.00000 0.00000 0.00072 0.00072 1.47916 A6 1.56604 -0.00001 0.00000 -0.00075 -0.00075 1.56529 A7 1.10716 -0.00002 0.00000 0.00015 0.00015 1.10731 A8 2.08821 0.00000 0.00000 -0.00003 -0.00003 2.08817 A9 2.11495 0.00001 0.00000 0.00018 0.00018 2.11513 A10 2.06640 -0.00001 0.00000 -0.00009 -0.00009 2.06631 A11 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06633 A12 2.11505 0.00000 0.00000 0.00001 0.00001 2.11506 A13 2.08816 0.00000 0.00000 0.00005 0.00005 2.08821 A14 2.09436 -0.00001 0.00000 -0.00003 -0.00003 2.09433 A15 2.11617 0.00000 0.00000 -0.00012 -0.00012 2.11605 A16 1.56566 -0.00001 0.00000 0.00061 0.00061 1.56627 A17 2.00258 0.00000 0.00000 0.00012 0.00012 2.00270 A18 1.47803 0.00002 0.00000 0.00042 0.00042 1.47844 A19 2.01592 0.00001 0.00000 -0.00095 -0.00095 2.01497 A20 1.10645 0.00000 0.00000 0.00091 0.00091 1.10736 A21 1.40078 0.00000 0.00000 0.00120 0.00120 1.40199 A22 2.05788 0.00000 0.00000 -0.00105 -0.00105 2.05683 A23 1.72136 0.00001 0.00000 0.00075 0.00075 1.72211 A24 2.01183 0.00000 0.00000 0.00006 0.00006 2.01189 A25 2.09461 -0.00001 0.00000 -0.00010 -0.00010 2.09450 A26 2.09404 0.00001 0.00000 0.00025 0.00025 2.09429 A27 1.07961 0.00000 0.00000 0.00093 0.00093 1.08054 A28 1.72196 -0.00001 0.00000 -0.00076 -0.00076 1.72120 A29 2.05748 0.00002 0.00000 -0.00007 -0.00007 2.05741 A30 1.28656 0.00000 0.00000 0.00083 0.00083 1.28739 A31 2.09449 0.00000 0.00000 0.00004 0.00004 2.09453 A32 2.09420 0.00000 0.00000 0.00010 0.00010 2.09430 A33 2.01197 0.00000 0.00000 -0.00006 -0.00006 2.01191 A34 1.08000 -0.00002 0.00000 0.00021 0.00021 1.08021 D1 1.78537 0.00001 0.00000 0.00024 0.00024 1.78561 D2 -1.74987 0.00000 0.00000 0.00033 0.00033 -1.74955 D3 0.10747 0.00000 0.00000 -0.00067 -0.00067 0.10680 D4 -2.71597 0.00001 0.00000 -0.00068 -0.00068 -2.71665 D5 0.60512 0.00000 0.00000 -0.00104 -0.00104 0.60409 D6 0.01165 0.00000 0.00000 -0.00057 -0.00056 0.01108 D7 -2.95044 -0.00001 0.00000 -0.00093 -0.00093 -2.95137 D8 1.47299 -0.00001 0.00000 -0.00016 -0.00016 1.47282 D9 -1.48910 -0.00002 0.00000 -0.00052 -0.00052 -1.48963 D10 -0.23656 0.00000 0.00000 0.00154 0.00154 -0.23501 D11 -2.24236 0.00000 0.00000 0.00114 0.00114 -2.24122 D12 1.94343 0.00000 0.00000 0.00113 0.00113 1.94456 D13 2.04044 0.00000 0.00000 0.00096 0.00096 2.04140 D14 -0.24177 0.00000 0.00000 0.00158 0.00158 -0.24018 D15 -2.16875 0.00000 0.00000 0.00127 0.00127 -2.16749 D16 2.96379 0.00001 0.00000 0.00086 0.00086 2.96465 D17 -0.00047 0.00001 0.00000 0.00054 0.00054 0.00006 D18 -0.00048 0.00000 0.00000 0.00050 0.00050 0.00002 D19 -2.96475 0.00000 0.00000 0.00018 0.00018 -2.96457 D20 2.95087 0.00001 0.00000 0.00019 0.00019 2.95105 D21 -0.60476 -0.00001 0.00000 0.00011 0.00011 -0.60465 D22 1.49022 -0.00001 0.00000 -0.00065 -0.00065 1.48957 D23 -0.01122 0.00000 0.00000 -0.00014 -0.00014 -0.01136 D24 2.71634 -0.00002 0.00000 -0.00021 -0.00021 2.71613 D25 -1.47186 -0.00001 0.00000 -0.00098 -0.00098 -1.47284 D26 1.75027 0.00000 0.00000 -0.00033 -0.00033 1.74995 D27 2.14284 0.00001 0.00000 -0.00055 -0.00055 2.14229 D28 -1.78504 -0.00002 0.00000 -0.00042 -0.00042 -1.78546 D29 -1.39247 -0.00001 0.00000 -0.00065 -0.00065 -1.39312 D30 -0.10723 0.00000 0.00000 -0.00034 -0.00034 -0.10757 D31 0.28534 0.00001 0.00000 -0.00056 -0.00056 0.28477 D32 -1.94411 0.00000 0.00000 0.00079 0.00079 -1.94332 D33 2.24166 0.00000 0.00000 0.00092 0.00092 2.24258 D34 0.23599 -0.00001 0.00000 0.00070 0.00070 0.23669 D35 0.24114 -0.00001 0.00000 0.00070 0.00070 0.24184 D36 -2.04098 0.00000 0.00000 0.00090 0.00090 -2.04008 D37 -0.11118 0.00000 0.00000 -0.00033 -0.00033 -0.11152 D38 -1.58172 -0.00001 0.00000 0.00023 0.00023 -1.58149 D39 1.98547 0.00000 0.00000 -0.00033 -0.00033 1.98513 D40 0.00031 -0.00001 0.00000 -0.00096 -0.00096 -0.00064 D41 2.25819 0.00000 0.00000 -0.00169 -0.00169 2.25650 D42 -1.32853 -0.00001 0.00000 -0.00150 -0.00150 -1.33002 D43 -2.25763 -0.00001 0.00000 -0.00014 -0.00014 -2.25777 D44 0.00024 0.00000 0.00000 -0.00087 -0.00087 -0.00063 D45 2.69671 -0.00001 0.00000 -0.00068 -0.00068 2.69603 D46 1.32959 0.00000 0.00000 -0.00068 -0.00068 1.32891 D47 -2.69572 0.00001 0.00000 -0.00141 -0.00141 -2.69713 D48 0.00075 0.00000 0.00000 -0.00122 -0.00122 -0.00047 D49 0.11147 0.00000 0.00000 -0.00071 -0.00071 0.11076 D50 -1.98559 0.00000 0.00000 0.00046 0.00046 -1.98513 D51 1.58110 0.00001 0.00000 0.00024 0.00024 1.58134 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002368 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.061321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199702 1.798114 -0.678000 2 1 0 -0.216971 1.413427 -1.621475 3 1 0 0.361989 2.884726 -0.656071 4 6 0 0.064616 1.095709 0.504352 5 1 0 0.110103 1.632622 1.465453 6 6 0 0.083414 -0.301551 0.522238 7 1 0 0.142974 -0.812296 1.496735 8 6 0 0.237825 -1.030006 -0.641815 9 1 0 0.429577 -2.110894 -0.592141 10 1 0 -0.189130 -0.681083 -1.594511 11 6 0 2.123438 -0.289520 -1.264094 12 1 0 2.622445 -0.822986 -0.442132 13 1 0 2.037814 -0.852175 -2.205685 14 6 0 2.105225 1.093157 -1.280868 15 1 0 2.589225 1.659389 -0.471947 16 1 0 2.005562 1.630360 -2.235830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100793 0.000000 3 H 1.098883 1.852545 0.000000 4 C 1.381874 2.167804 2.153043 0.000000 5 H 2.151698 3.111936 2.476302 1.101844 0.000000 6 C 2.421298 2.761681 3.408574 1.397500 2.152067 7 H 3.398077 3.847939 4.283750 2.152079 2.445339 8 C 2.828609 2.671505 3.916727 2.421232 3.398011 9 H 3.916702 3.728054 4.996486 3.408488 4.283651 10 H 2.671629 2.094868 3.728190 2.761630 3.847876 11 C 2.898703 2.916378 3.680792 3.047130 3.898534 12 H 3.577077 3.801930 4.347707 3.334623 3.997593 13 H 3.568825 3.249355 4.378827 3.877120 4.833998 14 C 2.119300 2.368793 2.576619 2.711291 3.437123 15 H 2.402400 3.042474 2.548712 2.764877 3.146471 16 H 2.390838 2.316062 2.602001 3.400253 4.158397 6 7 8 9 10 6 C 0.000000 7 H 1.101841 0.000000 8 C 1.381850 2.151695 0.000000 9 H 2.152996 2.476268 1.098888 0.000000 10 H 2.167706 3.111802 1.100758 1.852540 0.000000 11 C 2.711609 3.437689 2.119218 2.576449 2.368643 12 H 2.765607 3.147554 2.401904 2.547524 3.041886 13 H 3.400651 4.159318 2.391082 2.602753 2.315618 14 C 3.046986 3.898238 2.898860 3.680772 2.917253 15 H 3.333584 3.996133 3.576420 4.346672 3.802265 16 H 3.877354 4.834030 3.569779 4.379774 3.251266 11 12 13 14 15 11 C 0.000000 12 H 1.099644 0.000000 13 H 1.100230 1.858162 0.000000 14 C 1.382898 2.154669 2.155028 0.000000 15 H 2.154693 2.482776 3.101267 1.099649 0.000000 16 H 2.155019 3.101098 2.482928 1.100215 1.858168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383607 1.414251 0.512409 2 1 0 0.089103 1.047154 1.507523 3 1 0 0.272179 2.498221 0.370505 4 6 0 1.255109 0.698832 -0.286488 5 1 0 1.843147 1.222892 -1.056963 6 6 0 1.255231 -0.698668 -0.286670 7 1 0 1.843368 -1.222447 -1.057258 8 6 0 0.383784 -1.414357 0.512003 9 1 0 0.272313 -2.498265 0.369619 10 1 0 0.089641 -1.047714 1.507352 11 6 0 -1.456142 -0.691458 -0.251655 12 1 0 -1.301287 -1.241928 -1.190920 13 1 0 -2.000930 -1.240964 0.530494 14 6 0 -1.455958 0.691440 -0.252430 15 1 0 -1.300365 1.240847 -1.192201 16 1 0 -2.000959 1.241964 0.528832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764206 3.8581377 2.4539505 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 142.1981548382 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000051 0.000034 -0.001644 Ang= -0.19 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) = 0.111654675758 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002414 -0.000029771 -0.000005257 2 1 0.000007184 0.000007002 0.000015929 3 1 0.000004295 -0.000001629 -0.000000954 4 6 0.000000637 -0.000020145 -0.000005863 5 1 -0.000003647 0.000000050 -0.000000476 6 6 0.000018675 0.000050681 0.000012342 7 1 0.000002148 0.000001147 0.000001430 8 6 -0.000009497 -0.000006903 -0.000020702 9 1 -0.000000969 -0.000000977 -0.000005641 10 1 0.000002847 0.000000238 -0.000011446 11 6 0.000014436 -0.000035644 0.000012755 12 1 -0.000003843 -0.000000256 0.000004926 13 1 -0.000008027 0.000009622 0.000005532 14 6 -0.000007733 0.000032061 0.000002726 15 1 -0.000006791 -0.000003807 -0.000003068 16 1 -0.000012130 -0.000001670 -0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050681 RMS 0.000013506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035134 RMS 0.000006781 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 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 --- -0.05674 0.00113 0.00892 0.01146 0.01543 Eigenvalues --- 0.01605 0.01717 0.01801 0.01833 0.02029 Eigenvalues --- 0.02210 0.02522 0.02627 0.02891 0.03423 Eigenvalues --- 0.03674 0.05178 0.05837 0.06046 0.06844 Eigenvalues --- 0.07401 0.08224 0.08564 0.08801 0.10601 Eigenvalues --- 0.11903 0.12149 0.14892 0.26004 0.26715 Eigenvalues --- 0.30536 0.33127 0.34315 0.34951 0.35846 Eigenvalues --- 0.36539 0.36930 0.37282 0.47842 0.71267 Eigenvalues --- 0.73385 0.81843 Eigenvectors required to have negative eigenvalues: D5 D47 D45 R13 D43 1 0.25255 0.23319 -0.23138 -0.21932 -0.21624 D21 R5 D4 A29 D41 1 -0.20963 -0.19898 0.19708 0.19240 0.18521 RFO step: Lambda0=3.834489278D-09 Lambda=-5.74885925D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036276 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08020 -0.00001 0.00000 -0.00004 -0.00004 2.08015 R2 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R3 2.61136 -0.00002 0.00000 -0.00003 -0.00003 2.61133 R4 4.53988 -0.00001 0.00000 -0.00026 -0.00026 4.53962 R5 4.47637 -0.00001 0.00000 -0.00007 -0.00007 4.47630 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.64089 -0.00004 0.00000 -0.00004 -0.00004 2.64086 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.61132 0.00002 0.00000 0.00003 0.00003 2.61134 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R12 4.53894 0.00000 0.00000 0.00037 0.00037 4.53931 R13 4.47609 0.00000 0.00000 0.00008 0.00008 4.47616 R14 4.37588 -0.00001 0.00000 -0.00001 -0.00001 4.37587 R15 2.07803 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R16 2.07913 -0.00001 0.00000 -0.00001 -0.00001 2.07912 R17 2.61330 0.00002 0.00000 0.00002 0.00002 2.61332 R18 2.07804 -0.00001 0.00000 -0.00002 -0.00002 2.07802 R19 2.07910 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.00266 0.00000 0.00000 0.00000 0.00000 2.00266 A2 2.11613 0.00000 0.00000 0.00000 0.00000 2.11613 A3 2.01509 0.00001 0.00000 -0.00009 -0.00009 2.01501 A4 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A5 1.47916 0.00000 0.00000 -0.00031 -0.00031 1.47886 A6 1.56529 0.00000 0.00000 0.00034 0.00034 1.56563 A7 1.10731 0.00000 0.00000 0.00005 0.00005 1.10736 A8 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A9 2.11513 0.00000 0.00000 -0.00006 -0.00006 2.11506 A10 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A11 2.06633 0.00000 0.00000 0.00001 0.00001 2.06634 A12 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A13 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A14 2.09433 0.00000 0.00000 0.00003 0.00003 2.09436 A15 2.11605 0.00000 0.00000 0.00010 0.00010 2.11615 A16 1.56627 -0.00001 0.00000 -0.00047 -0.00047 1.56580 A17 2.00270 0.00000 0.00000 -0.00007 -0.00007 2.00263 A18 1.47844 0.00000 0.00000 0.00023 0.00023 1.47868 A19 2.01497 0.00001 0.00000 0.00012 0.00012 2.01509 A20 1.10736 -0.00001 0.00000 -0.00010 -0.00010 1.10727 A21 1.40199 -0.00001 0.00000 -0.00030 -0.00030 1.40169 A22 2.05683 0.00001 0.00000 0.00033 0.00033 2.05715 A23 1.72211 -0.00001 0.00000 -0.00042 -0.00042 1.72169 A24 2.01189 0.00000 0.00000 0.00008 0.00008 2.01197 A25 2.09450 0.00000 0.00000 0.00006 0.00006 2.09456 A26 2.09429 -0.00001 0.00000 -0.00008 -0.00008 2.09422 A27 1.08054 -0.00001 0.00000 -0.00022 -0.00022 1.08032 A28 1.72120 0.00000 0.00000 0.00036 0.00036 1.72156 A29 2.05741 0.00000 0.00000 -0.00023 -0.00023 2.05718 A30 1.28739 0.00000 0.00000 -0.00030 -0.00030 1.28709 A31 2.09453 0.00000 0.00000 0.00001 0.00001 2.09454 A32 2.09430 0.00000 0.00000 -0.00004 -0.00004 2.09426 A33 2.01191 0.00000 0.00000 0.00007 0.00007 2.01198 A34 1.08021 0.00000 0.00000 0.00013 0.00013 1.08034 D1 1.78561 0.00000 0.00000 -0.00010 -0.00010 1.78552 D2 -1.74955 0.00000 0.00000 -0.00007 -0.00007 -1.74961 D3 0.10680 0.00000 0.00000 0.00032 0.00032 0.10712 D4 -2.71665 0.00000 0.00000 0.00017 0.00017 -2.71648 D5 0.60409 0.00000 0.00000 0.00016 0.00016 0.60425 D6 0.01108 0.00000 0.00000 0.00019 0.00019 0.01128 D7 -2.95137 0.00000 0.00000 0.00019 0.00019 -2.95118 D8 1.47282 0.00000 0.00000 0.00004 0.00004 1.47286 D9 -1.48963 -0.00001 0.00000 0.00003 0.00003 -1.48960 D10 -0.23501 0.00000 0.00000 -0.00071 -0.00071 -0.23573 D11 -2.24122 0.00000 0.00000 -0.00055 -0.00055 -2.24177 D12 1.94456 0.00000 0.00000 -0.00055 -0.00055 1.94401 D13 2.04140 0.00000 0.00000 -0.00055 -0.00055 2.04086 D14 -0.24018 0.00000 0.00000 -0.00071 -0.00071 -0.24089 D15 -2.16749 0.00000 0.00000 -0.00068 -0.00068 -2.16817 D16 2.96465 0.00000 0.00000 -0.00007 -0.00007 2.96459 D17 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D18 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D19 -2.96457 -0.00001 0.00000 -0.00011 -0.00011 -2.96468 D20 2.95105 0.00000 0.00000 0.00019 0.00019 2.95124 D21 -0.60465 0.00001 0.00000 0.00033 0.00033 -0.60432 D22 1.48957 0.00001 0.00000 0.00019 0.00019 1.48976 D23 -0.01136 0.00000 0.00000 0.00015 0.00015 -0.01121 D24 2.71613 0.00000 0.00000 0.00030 0.00030 2.71642 D25 -1.47284 0.00001 0.00000 0.00015 0.00015 -1.47269 D26 1.74995 0.00000 0.00000 -0.00017 -0.00017 1.74978 D27 2.14229 -0.00001 0.00000 0.00001 0.00001 2.14230 D28 -1.78546 0.00000 0.00000 -0.00001 -0.00001 -1.78547 D29 -1.39312 0.00000 0.00000 0.00017 0.00017 -1.39295 D30 -0.10757 0.00000 0.00000 0.00030 0.00030 -0.10727 D31 0.28477 0.00000 0.00000 0.00048 0.00048 0.28526 D32 -1.94332 0.00000 0.00000 -0.00054 -0.00054 -1.94385 D33 2.24258 0.00000 0.00000 -0.00060 -0.00060 2.24198 D34 0.23669 0.00000 0.00000 -0.00065 -0.00065 0.23604 D35 0.24184 0.00000 0.00000 -0.00064 -0.00064 0.24120 D36 -2.04008 0.00000 0.00000 -0.00058 -0.00057 -2.04065 D37 -0.11152 0.00000 0.00000 0.00029 0.00029 -0.11123 D38 -1.58149 0.00000 0.00000 0.00016 0.00016 -1.58133 D39 1.98513 0.00000 0.00000 0.00003 0.00003 1.98517 D40 -0.00064 0.00001 0.00000 0.00058 0.00058 -0.00006 D41 2.25650 0.00001 0.00000 0.00060 0.00060 2.25710 D42 -1.33002 0.00001 0.00000 0.00072 0.00072 -1.32930 D43 -2.25777 0.00000 0.00000 0.00047 0.00047 -2.25730 D44 -0.00063 0.00000 0.00000 0.00049 0.00049 -0.00014 D45 2.69603 0.00001 0.00000 0.00061 0.00061 2.69664 D46 1.32891 0.00000 0.00000 0.00030 0.00030 1.32921 D47 -2.69713 0.00000 0.00000 0.00032 0.00032 -2.69681 D48 -0.00047 0.00000 0.00000 0.00044 0.00044 -0.00003 D49 0.11076 0.00000 0.00000 0.00032 0.00032 0.11108 D50 -1.98513 0.00000 0.00000 -0.00001 -0.00001 -1.98514 D51 1.58134 0.00000 0.00000 -0.00010 -0.00010 1.58124 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-2.682743D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,15) 2.4024 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3688 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(8,12) 2.4019 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3686 -DE/DX = 0.0 ! ! R14 R(10,13) 2.3156 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R16 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7441 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2452 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.4564 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.999 -DE/DX = 0.0 ! ! A5 A(3,1,15) 84.7498 -DE/DX = 0.0 ! ! A6 A(4,1,15) 89.6845 -DE/DX = 0.0 ! ! A7 A(1,2,14) 63.4444 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.6434 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.188 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3908 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3922 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.1841 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.6454 -DE/DX = 0.0 ! ! A14 A(6,8,9) 119.9963 -DE/DX = 0.0 ! ! A15 A(6,8,10) 121.2407 -DE/DX = 0.0 ! ! A16 A(6,8,12) 89.7405 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.7461 -DE/DX = 0.0 ! ! A18 A(9,8,12) 84.7086 -DE/DX = 0.0 ! ! A19 A(10,8,12) 115.4495 -DE/DX = 0.0 ! ! A20 A(8,10,11) 63.4471 -DE/DX = 0.0 ! ! A21 A(8,10,13) 80.328 -DE/DX = 0.0 ! ! A22 A(10,11,12) 117.8476 -DE/DX = 0.0 ! ! A23 A(10,11,14) 98.6695 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.2727 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.0061 -DE/DX = 0.0 ! ! A26 A(13,11,14) 119.994 -DE/DX = 0.0 ! ! A27 A(8,12,11) 61.9103 -DE/DX = 0.0 ! ! A28 A(2,14,11) 98.6175 -DE/DX = 0.0 ! ! A29 A(2,14,15) 117.881 -DE/DX = 0.0 ! ! A30 A(2,14,16) 73.7622 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.0078 -DE/DX = 0.0 ! ! A32 A(11,14,16) 119.9944 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.2741 -DE/DX = 0.0 ! ! A34 A(1,15,14) 61.8916 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) 102.3081 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -100.2416 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 6.119 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.6525 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 34.6117 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6349 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -169.101 -DE/DX = 0.0 ! ! D8 D(15,1,4,5) 84.3865 -DE/DX = 0.0 ! ! D9 D(15,1,4,6) -85.3494 -DE/DX = 0.0 ! ! D10 D(2,1,15,14) -13.4654 -DE/DX = 0.0 ! ! D11 D(3,1,15,14) -128.4126 -DE/DX = 0.0 ! ! D12 D(4,1,15,14) 111.4149 -DE/DX = 0.0 ! ! D13 D(1,2,14,11) 116.9638 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) -13.7614 -DE/DX = 0.0 ! ! D15 D(1,2,14,16) -124.1878 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.8621 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0036 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.8574 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 169.0828 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -34.644 -DE/DX = 0.0 ! ! D22 D(4,6,8,12) 85.3461 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6507 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 155.6226 -DE/DX = 0.0 ! ! D25 D(7,6,8,12) -84.3873 -DE/DX = 0.0 ! ! D26 D(6,8,10,11) 100.2645 -DE/DX = 0.0 ! ! D27 D(6,8,10,13) 122.7442 -DE/DX = 0.0 ! ! D28 D(9,8,10,11) -102.2996 -DE/DX = 0.0 ! ! D29 D(9,8,10,13) -79.8199 -DE/DX = 0.0 ! ! D30 D(12,8,10,11) -6.1633 -DE/DX = 0.0 ! ! D31 D(12,8,10,13) 16.3164 -DE/DX = 0.0 ! ! D32 D(6,8,12,11) -111.3438 -DE/DX = 0.0 ! ! D33 D(9,8,12,11) 128.4902 -DE/DX = 0.0 ! ! D34 D(10,8,12,11) 13.5614 -DE/DX = 0.0 ! ! D35 D(8,10,11,12) 13.8562 -DE/DX = 0.0 ! ! D36 D(8,10,11,14) -116.8879 -DE/DX = 0.0 ! ! D37 D(10,11,12,8) -6.3894 -DE/DX = 0.0 ! ! D38 D(13,11,12,8) -90.6127 -DE/DX = 0.0 ! ! D39 D(14,11,12,8) 113.7398 -DE/DX = 0.0 ! ! D40 D(10,11,14,2) -0.0367 -DE/DX = 0.0 ! ! D41 D(10,11,14,15) 129.2879 -DE/DX = 0.0 ! ! D42 D(10,11,14,16) -76.2048 -DE/DX = 0.0 ! ! D43 D(12,11,14,2) -129.3608 -DE/DX = 0.0 ! ! D44 D(12,11,14,15) -0.0362 -DE/DX = 0.0 ! ! D45 D(12,11,14,16) 154.4711 -DE/DX = 0.0 ! ! D46 D(13,11,14,2) 76.1411 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) -154.5343 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) -0.027 -DE/DX = 0.0 ! ! D49 D(2,14,15,1) 6.3462 -DE/DX = 0.0 ! ! D50 D(11,14,15,1) -113.7397 -DE/DX = 0.0 ! ! D51 D(16,14,15,1) 90.6043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199702 1.798114 -0.678000 2 1 0 -0.216971 1.413427 -1.621475 3 1 0 0.361989 2.884726 -0.656071 4 6 0 0.064616 1.095709 0.504352 5 1 0 0.110103 1.632622 1.465453 6 6 0 0.083414 -0.301551 0.522238 7 1 0 0.142974 -0.812296 1.496735 8 6 0 0.237825 -1.030006 -0.641815 9 1 0 0.429577 -2.110894 -0.592141 10 1 0 -0.189130 -0.681083 -1.594511 11 6 0 2.123438 -0.289520 -1.264094 12 1 0 2.622445 -0.822986 -0.442132 13 1 0 2.037814 -0.852175 -2.205685 14 6 0 2.105225 1.093157 -1.280868 15 1 0 2.589225 1.659389 -0.471947 16 1 0 2.005562 1.630360 -2.235830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100793 0.000000 3 H 1.098883 1.852545 0.000000 4 C 1.381874 2.167804 2.153043 0.000000 5 H 2.151698 3.111936 2.476302 1.101844 0.000000 6 C 2.421298 2.761681 3.408574 1.397500 2.152067 7 H 3.398077 3.847939 4.283750 2.152079 2.445339 8 C 2.828609 2.671505 3.916727 2.421232 3.398011 9 H 3.916702 3.728054 4.996486 3.408488 4.283651 10 H 2.671629 2.094868 3.728190 2.761630 3.847876 11 C 2.898703 2.916378 3.680792 3.047130 3.898534 12 H 3.577077 3.801930 4.347707 3.334623 3.997593 13 H 3.568825 3.249355 4.378827 3.877120 4.833998 14 C 2.119300 2.368793 2.576619 2.711291 3.437123 15 H 2.402400 3.042474 2.548712 2.764877 3.146471 16 H 2.390838 2.316062 2.602001 3.400253 4.158397 6 7 8 9 10 6 C 0.000000 7 H 1.101841 0.000000 8 C 1.381850 2.151695 0.000000 9 H 2.152996 2.476268 1.098888 0.000000 10 H 2.167706 3.111802 1.100758 1.852540 0.000000 11 C 2.711609 3.437689 2.119218 2.576449 2.368643 12 H 2.765607 3.147554 2.401904 2.547524 3.041886 13 H 3.400651 4.159318 2.391082 2.602753 2.315618 14 C 3.046986 3.898238 2.898860 3.680772 2.917253 15 H 3.333584 3.996133 3.576420 4.346672 3.802265 16 H 3.877354 4.834030 3.569779 4.379774 3.251266 11 12 13 14 15 11 C 0.000000 12 H 1.099644 0.000000 13 H 1.100230 1.858162 0.000000 14 C 1.382898 2.154669 2.155028 0.000000 15 H 2.154693 2.482776 3.101267 1.099649 0.000000 16 H 2.155019 3.101098 2.482928 1.100215 1.858168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383607 1.414251 0.512409 2 1 0 0.089103 1.047154 1.507523 3 1 0 0.272179 2.498221 0.370505 4 6 0 1.255109 0.698832 -0.286488 5 1 0 1.843147 1.222892 -1.056963 6 6 0 1.255231 -0.698668 -0.286670 7 1 0 1.843368 -1.222447 -1.057258 8 6 0 0.383784 -1.414357 0.512003 9 1 0 0.272313 -2.498265 0.369619 10 1 0 0.089641 -1.047714 1.507352 11 6 0 -1.456142 -0.691458 -0.251655 12 1 0 -1.301287 -1.241928 -1.190920 13 1 0 -2.000930 -1.240964 0.530494 14 6 0 -1.455958 0.691440 -0.252430 15 1 0 -1.300365 1.240847 -1.192201 16 1 0 -2.000959 1.241964 0.528832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764206 3.8581377 2.4539505 ********************************************************************** 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 -- -1.36473 -1.17081 -1.10552 -0.89139 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61837 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169147 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890070 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897610 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165099 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165144 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878542 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897620 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895391 0.000000 0.000000 0.000000 14 C 0.000000 4.212103 0.000000 0.000000 15 H 0.000000 0.000000 0.892008 0.000000 16 H 0.000000 0.000000 0.000000 0.895369 Mulliken charges: 1 1 C -0.169147 2 H 0.109930 3 H 0.102390 4 C -0.165099 5 H 0.121454 6 C -0.165144 7 H 0.121458 8 C -0.169128 9 H 0.102380 10 H 0.109928 11 C -0.212147 12 H 0.107996 13 H 0.104609 14 C -0.212103 15 H 0.107992 16 H 0.104631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043174 4 C -0.043644 6 C -0.043686 8 C 0.043180 11 C 0.000457 14 C 0.000520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0002 Z= 0.1264 Tot= 0.5606 N-N= 1.421981548382D+02 E-N=-2.403641092734D+02 KE=-2.140082609714D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C6H10|AED12|25-Mar-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||ethene/cis-buta diene TS||0,1|C,0.1997016503,1.7981140207,-0.6779998739|H,-0.216971022 7,1.4134267534,-1.6214750114|H,0.3619891081,2.8847262648,-0.6560705677 |C,0.0646161212,1.0957086247,0.5043515052|H,0.1101032693,1.6326221161, 1.4654528295|C,0.0834138562,-0.3015507383,0.5222376712|H,0.1429741372, -0.8122956849,1.496735192|C,0.2378254683,-1.0300061101,-0.6418153119|H ,0.4295772478,-2.1108937198,-0.5921410349|H,-0.1891302291,-0.681082837 8,-1.5945110176|C,2.1234378838,-0.2895196821,-1.2640938568|H,2.6224451 201,-0.8229856484,-0.4421316322|H,2.0378141995,-0.8521751205,-2.205684 9789|C,2.1052249123,1.0931569367,-1.2808683818|H,2.5892254177,1.659389 1053,-0.471947226|H,2.0055618502,1.6303603002,-2.2358304648||Version=E M64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=4.492e-009|RMSF=1.351e-005 |Dipole=0.1312062,-0.0003808,-0.177279|PG=C01 [X(C6H10)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 25 13:56:00 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.chk" ----------------------- ethene/cis-butadiene TS ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1997016503,1.7981140207,-0.6779998739 H,0,-0.2169710227,1.4134267534,-1.6214750114 H,0,0.3619891081,2.8847262648,-0.6560705677 C,0,0.0646161212,1.0957086247,0.5043515052 H,0,0.1101032693,1.6326221161,1.4654528295 C,0,0.0834138562,-0.3015507383,0.5222376712 H,0,0.1429741372,-0.8122956849,1.496735192 C,0,0.2378254683,-1.0300061101,-0.6418153119 H,0,0.4295772478,-2.1108937198,-0.5921410349 H,0,-0.1891302291,-0.6810828378,-1.5945110176 C,0,2.1234378838,-0.2895196821,-1.2640938568 H,0,2.6224451201,-0.8229856484,-0.4421316322 H,0,2.0378141995,-0.8521751205,-2.2056849789 C,0,2.1052249123,1.0931569367,-1.2808683818 H,0,2.5892254177,1.6593891053,-0.471947226 H,0,2.0055618502,1.6303603002,-2.2358304648 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.4024 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3688 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.4019 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3686 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.3156 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7441 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2452 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 115.4564 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.999 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 84.7498 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 89.6845 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 63.4444 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 119.6434 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.188 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3908 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.3922 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1841 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.6454 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 119.9963 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 121.2407 calculate D2E/DX2 analytically ! ! A16 A(6,8,12) 89.7405 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 114.7461 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 84.7086 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 115.4495 calculate D2E/DX2 analytically ! ! A20 A(8,10,11) 63.4471 calculate D2E/DX2 analytically ! ! A21 A(8,10,13) 80.328 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 117.8476 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 98.6695 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.2727 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.0061 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 119.994 calculate D2E/DX2 analytically ! ! A27 A(8,12,11) 61.9103 calculate D2E/DX2 analytically ! ! A28 A(2,14,11) 98.6175 calculate D2E/DX2 analytically ! ! A29 A(2,14,15) 117.881 calculate D2E/DX2 analytically ! ! A30 A(2,14,16) 73.7622 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.0078 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 119.9944 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 115.2741 calculate D2E/DX2 analytically ! ! A34 A(1,15,14) 61.8916 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) 102.3081 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -100.2416 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 6.119 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -155.6525 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 34.6117 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.6349 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -169.101 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,5) 84.3865 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,6) -85.3494 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,14) -13.4654 calculate D2E/DX2 analytically ! ! D11 D(3,1,15,14) -128.4126 calculate D2E/DX2 analytically ! ! D12 D(4,1,15,14) 111.4149 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,11) 116.9638 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) -13.7614 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -124.1878 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.8621 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0036 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0012 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.8574 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 169.0828 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -34.644 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,12) 85.3461 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.6507 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 155.6226 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,12) -84.3873 calculate D2E/DX2 analytically ! ! D26 D(6,8,10,11) 100.2645 calculate D2E/DX2 analytically ! ! D27 D(6,8,10,13) 122.7442 calculate D2E/DX2 analytically ! ! D28 D(9,8,10,11) -102.2996 calculate D2E/DX2 analytically ! ! D29 D(9,8,10,13) -79.8199 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,11) -6.1633 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,13) 16.3164 calculate D2E/DX2 analytically ! ! D32 D(6,8,12,11) -111.3438 calculate D2E/DX2 analytically ! ! D33 D(9,8,12,11) 128.4902 calculate D2E/DX2 analytically ! ! D34 D(10,8,12,11) 13.5614 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,12) 13.8562 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,14) -116.8879 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,8) -6.3894 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,8) -90.6127 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,8) 113.7398 calculate D2E/DX2 analytically ! ! D40 D(10,11,14,2) -0.0367 calculate D2E/DX2 analytically ! ! D41 D(10,11,14,15) 129.2879 calculate D2E/DX2 analytically ! ! D42 D(10,11,14,16) -76.2048 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,2) -129.3608 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) -0.0362 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) 154.4711 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,2) 76.1411 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) -154.5343 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) -0.027 calculate D2E/DX2 analytically ! ! D49 D(2,14,15,1) 6.3462 calculate D2E/DX2 analytically ! ! D50 D(11,14,15,1) -113.7397 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,1) 90.6043 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199702 1.798114 -0.678000 2 1 0 -0.216971 1.413427 -1.621475 3 1 0 0.361989 2.884726 -0.656071 4 6 0 0.064616 1.095709 0.504352 5 1 0 0.110103 1.632622 1.465453 6 6 0 0.083414 -0.301551 0.522238 7 1 0 0.142974 -0.812296 1.496735 8 6 0 0.237825 -1.030006 -0.641815 9 1 0 0.429577 -2.110894 -0.592141 10 1 0 -0.189130 -0.681083 -1.594511 11 6 0 2.123438 -0.289520 -1.264094 12 1 0 2.622445 -0.822986 -0.442132 13 1 0 2.037814 -0.852175 -2.205685 14 6 0 2.105225 1.093157 -1.280868 15 1 0 2.589225 1.659389 -0.471947 16 1 0 2.005562 1.630360 -2.235830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100793 0.000000 3 H 1.098883 1.852545 0.000000 4 C 1.381874 2.167804 2.153043 0.000000 5 H 2.151698 3.111936 2.476302 1.101844 0.000000 6 C 2.421298 2.761681 3.408574 1.397500 2.152067 7 H 3.398077 3.847939 4.283750 2.152079 2.445339 8 C 2.828609 2.671505 3.916727 2.421232 3.398011 9 H 3.916702 3.728054 4.996486 3.408488 4.283651 10 H 2.671629 2.094868 3.728190 2.761630 3.847876 11 C 2.898703 2.916378 3.680792 3.047130 3.898534 12 H 3.577077 3.801930 4.347707 3.334623 3.997593 13 H 3.568825 3.249355 4.378827 3.877120 4.833998 14 C 2.119300 2.368793 2.576619 2.711291 3.437123 15 H 2.402400 3.042474 2.548712 2.764877 3.146471 16 H 2.390838 2.316062 2.602001 3.400253 4.158397 6 7 8 9 10 6 C 0.000000 7 H 1.101841 0.000000 8 C 1.381850 2.151695 0.000000 9 H 2.152996 2.476268 1.098888 0.000000 10 H 2.167706 3.111802 1.100758 1.852540 0.000000 11 C 2.711609 3.437689 2.119218 2.576449 2.368643 12 H 2.765607 3.147554 2.401904 2.547524 3.041886 13 H 3.400651 4.159318 2.391082 2.602753 2.315618 14 C 3.046986 3.898238 2.898860 3.680772 2.917253 15 H 3.333584 3.996133 3.576420 4.346672 3.802265 16 H 3.877354 4.834030 3.569779 4.379774 3.251266 11 12 13 14 15 11 C 0.000000 12 H 1.099644 0.000000 13 H 1.100230 1.858162 0.000000 14 C 1.382898 2.154669 2.155028 0.000000 15 H 2.154693 2.482776 3.101267 1.099649 0.000000 16 H 2.155019 3.101098 2.482928 1.100215 1.858168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383607 1.414251 0.512409 2 1 0 0.089103 1.047154 1.507523 3 1 0 0.272179 2.498221 0.370505 4 6 0 1.255109 0.698832 -0.286488 5 1 0 1.843147 1.222892 -1.056963 6 6 0 1.255231 -0.698668 -0.286670 7 1 0 1.843368 -1.222447 -1.057258 8 6 0 0.383784 -1.414357 0.512003 9 1 0 0.272313 -2.498265 0.369619 10 1 0 0.089641 -1.047714 1.507352 11 6 0 -1.456142 -0.691458 -0.251655 12 1 0 -1.301287 -1.241928 -1.190920 13 1 0 -2.000930 -1.240964 0.530494 14 6 0 -1.455958 0.691440 -0.252430 15 1 0 -1.300365 1.240847 -1.192201 16 1 0 -2.000959 1.241964 0.528832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764206 3.8581377 2.4539505 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 142.1981548382 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: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\Physical Computational\Diels Alder\Ethylene-butadiene TS\aed12_da_eb_opt.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) = 0.111654675759 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.98D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36473 -1.17081 -1.10552 -0.89139 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61837 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169147 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890070 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897610 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165099 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165144 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878542 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897620 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895391 0.000000 0.000000 0.000000 14 C 0.000000 4.212103 0.000000 0.000000 15 H 0.000000 0.000000 0.892008 0.000000 16 H 0.000000 0.000000 0.000000 0.895369 Mulliken charges: 1 1 C -0.169147 2 H 0.109930 3 H 0.102390 4 C -0.165099 5 H 0.121454 6 C -0.165144 7 H 0.121458 8 C -0.169128 9 H 0.102380 10 H 0.109928 11 C -0.212147 12 H 0.107996 13 H 0.104609 14 C -0.212103 15 H 0.107992 16 H 0.104631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043174 4 C -0.043644 6 C -0.043686 8 C 0.043180 11 C 0.000457 14 C 0.000520 APT charges: 1 1 C -0.032880 2 H 0.044901 3 H 0.067334 4 C -0.168888 5 H 0.101520 6 C -0.168955 7 H 0.101534 8 C -0.032805 9 H 0.067320 10 H 0.044893 11 C -0.129109 12 H 0.052431 13 H 0.064593 14 C -0.128960 15 H 0.052394 16 H 0.064639 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079354 4 C -0.067368 6 C -0.067421 8 C 0.079408 11 C -0.012085 14 C -0.011927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0002 Z= 0.1264 Tot= 0.5606 N-N= 1.421981548382D+02 E-N=-2.403641092770D+02 KE=-2.140082609632D+01 Exact polarizability: 66.771 0.000 74.364 -8.392 0.002 41.023 Approx polarizability: 55.355 0.000 63.272 -7.300 -0.001 28.359 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 --- -956.3180 -0.0473 -0.0193 -0.0032 2.2136 3.0377 Low frequencies --- 3.4607 147.2362 246.6367 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3279177 1.4050217 1.2374568 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 -- -956.3180 147.2361 246.6367 Red. masses -- 6.2249 1.9527 4.8565 Frc consts -- 3.3542 0.0249 0.1741 IR Inten -- 5.6105 0.2691 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 2 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 3 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 5 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 7 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 10 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 11 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 12 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 14 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 15 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.20 -0.27 -0.02 16 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.3565 389.5552 422.1138 Red. masses -- 2.8223 2.8255 2.0650 Frc consts -- 0.1233 0.2526 0.2168 IR Inten -- 0.4644 0.0432 2.4967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 2 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 3 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 12 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 13 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 15 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 16 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 505.9536 629.6329 685.4207 Red. masses -- 3.5544 2.0822 1.0990 Frc consts -- 0.5361 0.4864 0.3042 IR Inten -- 0.8468 0.5523 1.2984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 2 1 -0.02 0.18 0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 3 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 5 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 11 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 13 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 14 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 16 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4927 816.7761 876.3351 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2752 0.3660 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 3 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 4 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 5 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 7 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 10 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.03 -0.01 -0.01 11 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 12 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 13 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 15 1 -0.01 0.01 0.02 0.04 0.02 0.03 0.09 0.42 0.26 16 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1388 923.2355 938.4328 Red. masses -- 1.2154 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2802 29.2187 0.9475 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.03 3 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 7 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 9 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 10 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.05 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 13 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 15 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 16 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3572 992.5185 1046.3916 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7455 0.6987 IR Inten -- 4.6425 2.4799 1.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 2 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 3 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 4 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 6 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 7 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 8 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 9 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 10 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 15 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 16 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 19 20 21 A A A Frequencies -- 1088.5209 1100.6309 1101.1239 Red. masses -- 1.5752 1.2070 1.3599 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1022 35.2317 0.0477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.05 -0.06 -0.02 -0.04 -0.05 -0.06 -0.02 2 1 0.37 -0.22 -0.02 0.34 0.05 0.11 0.24 0.18 0.15 3 1 -0.21 0.11 0.36 0.27 0.04 0.12 0.38 0.00 -0.02 4 6 -0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 0.04 -0.02 5 1 -0.01 -0.21 -0.02 -0.01 -0.05 -0.01 0.00 0.14 0.04 6 6 0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 0.04 0.02 7 1 0.01 -0.21 0.02 -0.01 0.05 -0.01 0.00 0.14 -0.04 8 6 0.04 0.09 0.05 -0.06 0.02 -0.04 0.05 -0.06 0.02 9 1 0.21 0.11 -0.36 0.26 -0.04 0.12 -0.38 0.00 0.01 10 1 -0.37 -0.22 0.02 0.33 -0.05 0.10 -0.24 0.19 -0.15 11 6 0.04 -0.01 0.01 -0.04 0.00 -0.02 0.08 -0.01 0.02 12 1 -0.20 0.01 -0.04 0.35 -0.11 0.11 -0.31 0.04 -0.08 13 1 -0.12 0.04 -0.06 0.31 -0.09 0.15 -0.28 0.10 -0.13 14 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 -0.08 -0.01 -0.02 15 1 0.20 0.01 0.04 0.35 0.11 0.11 0.30 0.04 0.07 16 1 0.12 0.04 0.06 0.31 0.09 0.15 0.27 0.10 0.13 22 23 24 A A A Frequencies -- 1170.6370 1208.3093 1268.0166 Red. masses -- 1.4780 1.1968 1.1693 Frc consts -- 1.1933 1.0295 1.1077 IR Inten -- 0.0802 0.2399 0.4082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 3 1 0.02 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 5 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 7 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 8 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 16 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6940 1370.8424 1393.0667 Red. masses -- 1.1969 1.2483 1.1026 Frc consts -- 1.2923 1.3821 1.2607 IR Inten -- 0.0221 0.4078 0.7243 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 2 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 3 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 4 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 5 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 6 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 7 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 8 6 0.02 0.02 -0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 10 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 11 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 12 1 0.07 0.38 -0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 13 1 -0.08 0.39 0.16 0.02 0.26 0.17 -0.02 0.17 0.11 14 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 15 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 16 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 0.02 0.16 -0.11 28 29 30 A A A Frequencies -- 1395.6219 1484.0615 1540.6205 Red. masses -- 1.1157 1.8382 3.7960 Frc consts -- 1.2804 2.3853 5.3085 IR Inten -- 0.3000 0.9735 3.6770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 2 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 0.19 0.02 0.08 3 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 4 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 5 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 0.12 -0.05 -0.05 6 6 0.01 0.01 -0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 7 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 0.12 0.05 -0.05 8 6 0.01 0.01 -0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 9 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 10 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 11 6 -0.01 -0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 12 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 13 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 14 6 0.01 -0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 15 1 -0.16 0.37 0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 16 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7198 1720.4232 3144.5988 Red. masses -- 6.6525 8.8671 1.0978 Frc consts -- 11.1909 15.4634 6.3961 IR Inten -- 3.8891 0.0628 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 2 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 3 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 4 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 8 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 10 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.16 11 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 12 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 13 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 14 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 15 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 16 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.24 0.26 0.34 34 35 36 A A A Frequencies -- 3149.1422 3150.6240 3174.1429 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3908 6.3832 6.5811 IR Inten -- 3.0245 0.7862 7.6458 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 0.01 0.03 -0.04 0.00 0.00 0.00 2 1 -0.17 -0.19 0.55 -0.13 -0.15 0.43 0.00 0.00 0.01 3 1 0.04 -0.32 0.02 0.03 -0.26 0.02 0.01 -0.05 0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.15 0.13 -0.19 0.18 0.16 -0.23 0.03 0.03 -0.04 6 6 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 7 1 0.13 -0.12 -0.17 -0.19 0.17 0.25 0.04 -0.03 -0.05 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.04 0.29 0.02 -0.04 -0.29 -0.02 0.01 0.05 0.01 10 1 -0.15 0.17 0.50 0.14 -0.16 -0.48 0.00 0.00 0.01 11 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 -0.06 12 1 0.01 -0.02 -0.03 0.02 -0.08 -0.12 -0.05 0.22 0.33 13 1 0.03 0.03 -0.04 0.08 0.08 -0.11 -0.28 -0.30 0.40 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 15 1 0.00 0.01 -0.01 -0.02 -0.08 0.12 -0.05 -0.22 0.33 16 1 0.02 -0.02 -0.03 -0.08 0.09 0.11 -0.28 0.30 0.40 37 38 39 A A A Frequencies -- 3174.5826 3183.4482 3187.1827 Red. masses -- 1.0850 1.0858 1.0506 Frc consts -- 6.4427 6.4832 6.2881 IR Inten -- 12.3561 42.2330 18.2738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 2 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 3 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 4 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.43 -0.35 -0.31 0.45 0.04 0.04 -0.06 6 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 8 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 10 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 12 1 0.00 -0.01 -0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.49 13 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 15 1 0.00 -0.01 0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 40 41 42 A A A Frequencies -- 3195.8703 3197.8399 3198.5240 Red. masses -- 1.0517 1.0550 1.0505 Frc consts -- 6.3291 6.3562 6.3319 IR Inten -- 2.1264 4.3972 40.7759 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 2 1 -0.07 -0.11 0.25 -0.08 -0.13 0.29 -0.06 -0.09 0.21 3 1 -0.05 0.46 -0.07 -0.07 0.61 -0.09 -0.04 0.36 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 9 1 0.05 0.45 0.07 -0.06 -0.60 -0.09 0.04 0.38 0.05 10 1 0.07 -0.10 -0.25 -0.08 0.12 0.29 0.06 -0.09 -0.22 11 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 12 1 0.05 -0.17 -0.29 0.01 -0.02 -0.05 -0.06 0.19 0.34 13 1 -0.14 -0.14 0.21 -0.04 -0.03 0.05 0.18 0.18 -0.27 14 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 15 1 -0.05 -0.16 0.29 0.01 0.03 -0.06 0.06 0.19 -0.34 16 1 0.14 -0.14 -0.21 -0.05 0.04 0.06 -0.18 0.18 0.27 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37837 467.77521 735.44319 X 0.99964 0.00001 -0.02692 Y -0.00001 1.00000 -0.00001 Z 0.02692 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18516 0.11777 Rotational constants (GHZ): 4.37642 3.85814 2.45395 1 imaginary frequencies ignored. Zero-point vibrational energy 371822.3 (Joules/Mol) 88.86765 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.85 391.86 560.48 607.33 (Kelvin) 727.95 905.90 986.17 1049.58 1175.16 1260.85 1318.12 1328.33 1350.19 1416.27 1428.01 1505.52 1566.14 1583.56 1584.27 1684.28 1738.49 1824.39 1947.66 1972.33 2004.31 2007.99 2135.23 2216.61 2431.13 2475.30 4524.37 4530.91 4533.04 4566.88 4567.51 4580.27 4585.64 4598.14 4600.97 4601.96 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208193D-51 -51.681534 -119.001130 Total V=0 0.287627D+14 13.458830 30.990102 Vib (Bot) 0.528301D-64 -64.277119 -148.003536 Vib (Bot) 1 0.137826D+01 0.139330 0.320820 Vib (Bot) 2 0.792587D+00 -0.100953 -0.232453 Vib (Bot) 3 0.708735D+00 -0.149516 -0.344274 Vib (Bot) 4 0.461009D+00 -0.336291 -0.774339 Vib (Bot) 5 0.415304D+00 -0.381634 -0.878745 Vib (Bot) 6 0.323118D+00 -0.490639 -1.129738 Vib (V=0) 0.729870D+01 0.863245 1.987696 Vib (V=0) 1 0.196615D+01 0.293616 0.676077 Vib (V=0) 2 0.143712D+01 0.157493 0.362641 Vib (V=0) 3 0.136736D+01 0.135881 0.312879 Vib (V=0) 4 0.118009D+01 0.071917 0.165595 Vib (V=0) 5 0.114998D+01 0.060691 0.139747 Vib (V=0) 6 0.109532D+01 0.039541 0.091046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134830D+06 5.129788 11.811772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002414 -0.000029771 -0.000005257 2 1 0.000007184 0.000007003 0.000015929 3 1 0.000004295 -0.000001629 -0.000000953 4 6 0.000000638 -0.000020145 -0.000005864 5 1 -0.000003647 0.000000050 -0.000000476 6 6 0.000018674 0.000050681 0.000012342 7 1 0.000002148 0.000001147 0.000001430 8 6 -0.000009497 -0.000006903 -0.000020702 9 1 -0.000000969 -0.000000977 -0.000005641 10 1 0.000002846 0.000000238 -0.000011446 11 6 0.000014435 -0.000035644 0.000012755 12 1 -0.000003843 -0.000000256 0.000004926 13 1 -0.000008028 0.000009622 0.000005532 14 6 -0.000007732 0.000032061 0.000002725 15 1 -0.000006791 -0.000003808 -0.000003068 16 1 -0.000012130 -0.000001670 -0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050681 RMS 0.000013506 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035134 RMS 0.000006781 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 --- -0.10599 0.00225 0.00771 0.01100 0.01110 Eigenvalues --- 0.01300 0.01421 0.01537 0.01677 0.01778 Eigenvalues --- 0.02081 0.02295 0.02423 0.02647 0.03174 Eigenvalues --- 0.03532 0.04389 0.04691 0.05407 0.05878 Eigenvalues --- 0.07195 0.07417 0.08511 0.09318 0.10592 Eigenvalues --- 0.11573 0.11626 0.16260 0.27183 0.27548 Eigenvalues --- 0.31110 0.33061 0.34683 0.35442 0.35997 Eigenvalues --- 0.36383 0.36706 0.36889 0.45478 0.59949 Eigenvalues --- 0.61169 0.72667 Eigenvectors required to have negative eigenvalues: R4 R12 D47 R5 A3 1 -0.27343 -0.24709 0.22398 -0.22182 0.20978 R13 A7 D45 A19 A20 1 -0.20719 -0.20453 -0.19709 0.18657 -0.18220 Angle between quadratic step and forces= 75.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042600 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08020 -0.00001 0.00000 -0.00005 -0.00005 2.08015 R2 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R3 2.61136 -0.00002 0.00000 -0.00003 -0.00003 2.61134 R4 4.53988 -0.00001 0.00000 -0.00048 -0.00048 4.53940 R5 4.47637 -0.00001 0.00000 -0.00009 -0.00009 4.47628 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.64089 -0.00004 0.00000 -0.00004 -0.00004 2.64085 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.61132 0.00002 0.00000 0.00002 0.00002 2.61134 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R11 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R12 4.53894 0.00000 0.00000 0.00046 0.00046 4.53940 R13 4.47609 0.00000 0.00000 0.00019 0.00019 4.47628 R14 4.37588 -0.00001 0.00000 0.00019 0.00019 4.37608 R15 2.07803 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R16 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R17 2.61330 0.00002 0.00000 0.00003 0.00003 2.61333 R18 2.07804 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R19 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 A1 2.00266 0.00000 0.00000 -0.00002 -0.00002 2.00265 A2 2.11613 0.00000 0.00000 0.00002 0.00002 2.11615 A3 2.01509 0.00001 0.00000 -0.00003 -0.00003 2.01506 A4 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A5 1.47916 0.00000 0.00000 -0.00036 -0.00036 1.47880 A6 1.56529 0.00000 0.00000 0.00034 0.00034 1.56563 A7 1.10731 0.00000 0.00000 0.00001 0.00001 1.10732 A8 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A9 2.11513 0.00000 0.00000 -0.00006 -0.00006 2.11507 A10 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A11 2.06633 0.00000 0.00000 0.00001 0.00001 2.06635 A12 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A13 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A14 2.09433 0.00000 0.00000 0.00005 0.00005 2.09438 A15 2.11605 0.00000 0.00000 0.00010 0.00010 2.11615 A16 1.56627 -0.00001 0.00000 -0.00064 -0.00064 1.56563 A17 2.00270 0.00000 0.00000 -0.00005 -0.00005 2.00265 A18 1.47844 0.00000 0.00000 0.00036 0.00036 1.47881 A19 2.01497 0.00001 0.00000 0.00009 0.00009 2.01506 A20 1.10736 -0.00001 0.00000 -0.00004 -0.00004 1.10732 A21 1.40199 -0.00001 0.00000 -0.00032 -0.00032 1.40167 A22 2.05683 0.00001 0.00000 0.00028 0.00028 2.05711 A23 1.72211 -0.00001 0.00000 -0.00050 -0.00050 1.72161 A24 2.01189 0.00000 0.00000 0.00011 0.00011 2.01199 A25 2.09450 0.00000 0.00000 0.00005 0.00005 2.09455 A26 2.09429 -0.00001 0.00000 -0.00005 -0.00005 2.09424 A27 1.08054 -0.00001 0.00000 -0.00015 -0.00015 1.08038 A28 1.72120 0.00000 0.00000 0.00041 0.00041 1.72161 A29 2.05741 0.00000 0.00000 -0.00030 -0.00030 2.05711 A30 1.28739 0.00000 0.00000 -0.00028 -0.00028 1.28711 A31 2.09453 0.00000 0.00000 0.00002 0.00002 2.09455 A32 2.09430 0.00000 0.00000 -0.00006 -0.00006 2.09424 A33 2.01191 0.00000 0.00000 0.00008 0.00008 2.01199 A34 1.08021 0.00000 0.00000 0.00017 0.00017 1.08038 D1 1.78561 0.00000 0.00000 -0.00009 -0.00009 1.78552 D2 -1.74955 0.00000 0.00000 -0.00008 -0.00008 -1.74962 D3 0.10680 0.00000 0.00000 0.00037 0.00037 0.10717 D4 -2.71665 0.00000 0.00000 0.00014 0.00014 -2.71651 D5 0.60409 0.00000 0.00000 0.00010 0.00010 0.60419 D6 0.01108 0.00000 0.00000 0.00015 0.00015 0.01123 D7 -2.95137 0.00000 0.00000 0.00011 0.00011 -2.95126 D8 1.47282 0.00000 0.00000 -0.00007 -0.00007 1.47275 D9 -1.48963 -0.00001 0.00000 -0.00010 -0.00010 -1.48973 D10 -0.23501 0.00000 0.00000 -0.00080 -0.00080 -0.23582 D11 -2.24122 0.00000 0.00000 -0.00061 -0.00061 -2.24183 D12 1.94456 0.00000 0.00000 -0.00059 -0.00059 1.94396 D13 2.04140 0.00000 0.00000 -0.00062 -0.00062 2.04078 D14 -0.24018 0.00000 0.00000 -0.00079 -0.00079 -0.24097 D15 -2.16749 0.00000 0.00000 -0.00079 -0.00079 -2.16827 D16 2.96465 0.00000 0.00000 0.00001 0.00001 2.96467 D17 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D18 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -2.96457 -0.00001 0.00000 -0.00010 -0.00010 -2.96467 D20 2.95105 0.00000 0.00000 0.00020 0.00020 2.95126 D21 -0.60465 0.00001 0.00000 0.00046 0.00046 -0.60419 D22 1.48957 0.00001 0.00000 0.00016 0.00016 1.48973 D23 -0.01136 0.00000 0.00000 0.00013 0.00013 -0.01123 D24 2.71613 0.00000 0.00000 0.00039 0.00039 2.71651 D25 -1.47284 0.00001 0.00000 0.00008 0.00008 -1.47275 D26 1.74995 0.00000 0.00000 -0.00032 -0.00032 1.74962 D27 2.14229 -0.00001 0.00000 -0.00010 -0.00010 2.14219 D28 -1.78546 0.00000 0.00000 -0.00005 -0.00005 -1.78552 D29 -1.39312 0.00000 0.00000 0.00017 0.00017 -1.39295 D30 -0.10757 0.00000 0.00000 0.00040 0.00040 -0.10717 D31 0.28477 0.00000 0.00000 0.00062 0.00062 0.28540 D32 -1.94332 0.00000 0.00000 -0.00065 -0.00065 -1.94396 D33 2.24258 0.00000 0.00000 -0.00075 -0.00075 2.24183 D34 0.23669 0.00000 0.00000 -0.00087 -0.00087 0.23582 D35 0.24184 0.00000 0.00000 -0.00087 -0.00087 0.24097 D36 -2.04008 0.00000 0.00000 -0.00071 -0.00071 -2.04078 D37 -0.11152 0.00000 0.00000 0.00040 0.00040 -0.11112 D38 -1.58149 0.00000 0.00000 0.00021 0.00021 -1.58128 D39 1.98513 0.00000 0.00000 -0.00003 -0.00003 1.98511 D40 -0.00064 0.00001 0.00000 0.00064 0.00064 0.00000 D41 2.25650 0.00001 0.00000 0.00060 0.00060 2.25710 D42 -1.33002 0.00001 0.00000 0.00074 0.00074 -1.32929 D43 -2.25777 0.00000 0.00000 0.00067 0.00067 -2.25710 D44 -0.00063 0.00000 0.00000 0.00063 0.00063 0.00000 D45 2.69603 0.00001 0.00000 0.00077 0.00077 2.69679 D46 1.32891 0.00000 0.00000 0.00038 0.00038 1.32929 D47 -2.69713 0.00000 0.00000 0.00034 0.00034 -2.69679 D48 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D49 0.11076 0.00000 0.00000 0.00036 0.00036 0.11112 D50 -1.98513 0.00000 0.00000 0.00003 0.00003 -1.98511 D51 1.58134 0.00000 0.00000 -0.00007 -0.00007 1.58128 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001659 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-3.088473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,15) 2.4024 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3688 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(8,12) 2.4019 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3686 -DE/DX = 0.0 ! ! R14 R(10,13) 2.3156 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R16 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7441 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2452 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.4564 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.999 -DE/DX = 0.0 ! ! A5 A(3,1,15) 84.7498 -DE/DX = 0.0 ! ! A6 A(4,1,15) 89.6845 -DE/DX = 0.0 ! ! A7 A(1,2,14) 63.4444 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.6434 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.188 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3908 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3922 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.1841 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.6454 -DE/DX = 0.0 ! ! A14 A(6,8,9) 119.9963 -DE/DX = 0.0 ! ! A15 A(6,8,10) 121.2407 -DE/DX = 0.0 ! ! A16 A(6,8,12) 89.7405 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.7461 -DE/DX = 0.0 ! ! A18 A(9,8,12) 84.7086 -DE/DX = 0.0 ! ! A19 A(10,8,12) 115.4495 -DE/DX = 0.0 ! ! A20 A(8,10,11) 63.4471 -DE/DX = 0.0 ! ! A21 A(8,10,13) 80.328 -DE/DX = 0.0 ! ! A22 A(10,11,12) 117.8476 -DE/DX = 0.0 ! ! A23 A(10,11,14) 98.6695 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.2727 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.0061 -DE/DX = 0.0 ! ! A26 A(13,11,14) 119.994 -DE/DX = 0.0 ! ! A27 A(8,12,11) 61.9103 -DE/DX = 0.0 ! ! A28 A(2,14,11) 98.6175 -DE/DX = 0.0 ! ! A29 A(2,14,15) 117.881 -DE/DX = 0.0 ! ! A30 A(2,14,16) 73.7622 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.0078 -DE/DX = 0.0 ! ! A32 A(11,14,16) 119.9944 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.2741 -DE/DX = 0.0 ! ! A34 A(1,15,14) 61.8916 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) 102.3081 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -100.2416 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 6.119 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.6525 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 34.6117 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6349 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -169.101 -DE/DX = 0.0 ! ! D8 D(15,1,4,5) 84.3865 -DE/DX = 0.0 ! ! D9 D(15,1,4,6) -85.3494 -DE/DX = 0.0 ! ! D10 D(2,1,15,14) -13.4654 -DE/DX = 0.0 ! ! D11 D(3,1,15,14) -128.4126 -DE/DX = 0.0 ! ! D12 D(4,1,15,14) 111.4149 -DE/DX = 0.0 ! ! D13 D(1,2,14,11) 116.9638 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) -13.7614 -DE/DX = 0.0 ! ! D15 D(1,2,14,16) -124.1878 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.8621 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0036 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.8574 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 169.0828 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -34.644 -DE/DX = 0.0 ! ! D22 D(4,6,8,12) 85.3461 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6507 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 155.6226 -DE/DX = 0.0 ! ! D25 D(7,6,8,12) -84.3873 -DE/DX = 0.0 ! ! D26 D(6,8,10,11) 100.2645 -DE/DX = 0.0 ! ! D27 D(6,8,10,13) 122.7442 -DE/DX = 0.0 ! ! D28 D(9,8,10,11) -102.2996 -DE/DX = 0.0 ! ! D29 D(9,8,10,13) -79.8199 -DE/DX = 0.0 ! ! D30 D(12,8,10,11) -6.1633 -DE/DX = 0.0 ! ! D31 D(12,8,10,13) 16.3164 -DE/DX = 0.0 ! ! D32 D(6,8,12,11) -111.3438 -DE/DX = 0.0 ! ! D33 D(9,8,12,11) 128.4902 -DE/DX = 0.0 ! ! D34 D(10,8,12,11) 13.5614 -DE/DX = 0.0 ! ! D35 D(8,10,11,12) 13.8562 -DE/DX = 0.0 ! ! D36 D(8,10,11,14) -116.8879 -DE/DX = 0.0 ! ! D37 D(10,11,12,8) -6.3894 -DE/DX = 0.0 ! ! D38 D(13,11,12,8) -90.6127 -DE/DX = 0.0 ! ! D39 D(14,11,12,8) 113.7398 -DE/DX = 0.0 ! ! D40 D(10,11,14,2) -0.0367 -DE/DX = 0.0 ! ! D41 D(10,11,14,15) 129.2879 -DE/DX = 0.0 ! ! D42 D(10,11,14,16) -76.2048 -DE/DX = 0.0 ! ! D43 D(12,11,14,2) -129.3608 -DE/DX = 0.0 ! ! D44 D(12,11,14,15) -0.0362 -DE/DX = 0.0 ! ! D45 D(12,11,14,16) 154.4711 -DE/DX = 0.0 ! ! D46 D(13,11,14,2) 76.1411 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) -154.5343 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) -0.027 -DE/DX = 0.0 ! ! D49 D(2,14,15,1) 6.3462 -DE/DX = 0.0 ! ! D50 D(11,14,15,1) -113.7397 -DE/DX = 0.0 ! ! D51 D(16,14,15,1) 90.6043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C6H10|AED12|25-Mar-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||ethen e/cis-butadiene TS||0,1|C,0.1997016503,1.7981140207,-0.6779998739|H,-0 .2169710227,1.4134267534,-1.6214750114|H,0.3619891081,2.8847262648,-0. 6560705677|C,0.0646161212,1.0957086247,0.5043515052|H,0.1101032693,1.6 326221161,1.4654528295|C,0.0834138562,-0.3015507383,0.5222376712|H,0.1 429741372,-0.8122956849,1.496735192|C,0.2378254683,-1.0300061101,-0.64 18153119|H,0.4295772478,-2.1108937198,-0.5921410349|H,-0.1891302291,-0 .6810828378,-1.5945110176|C,2.1234378838,-0.2895196821,-1.2640938568|H ,2.6224451201,-0.8229856484,-0.4421316322|H,2.0378141995,-0.8521751205 ,-2.2056849789|C,2.1052249123,1.0931569367,-1.2808683818|H,2.589225417 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.00005068,-0.00001234,-0.00000215,-0.00000115,-0.00000143,0.00000950,0 .00000690,0.00002070,0.00000097,0.00000098,0.00000564,-0.00000285,-0.0 0000024,0.00001145,-0.00001444,0.00003564,-0.00001276,0.00000384,0.000 00026,-0.00000493,0.00000803,-0.00000962,-0.00000553,0.00000773,-0.000 03206,-0.00000272,0.00000679,0.00000381,0.00000307,0.00001213,0.000001 67,0.00000223|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 25 13:56:03 2015.