Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41567 -0.30766 1.68853 C -0.92656 1.95369 -0.19054 C -2.17497 1.04763 -0.31891 C -2.45419 0.0216 0.5819 H -2.12248 -0.21123 2.48526 H -0.41212 2.28176 -1.0702 H -2.86375 1.23366 -1.11775 H -3.38565 -0.50084 0.52337 C -0.42071 1.27376 2.70102 C -0.20005 2.53742 1.8023 H -1.01391 1.55222 3.54647 H 0.53662 0.93315 3.03418 H 0.8422 2.77343 1.7446 H -0.73257 3.38998 2.16908 H -1.24757 -1.34073 1.91291 H -1.67165 2.69854 -0.3742 Add virtual bond connecting atoms C9 and C1 Dist= 4.02D+00. Add virtual bond connecting atoms C9 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms C10 and C2 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5529 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0694 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.1251 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0704 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5479 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0705 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.0694 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3936 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0711 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0696 calculate D2E/DX2 analytically ! ! R12 R(5,9) 2.2689 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.5663 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0697 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0693 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0702 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 94.0018 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 119.6597 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 117.3239 calculate D2E/DX2 analytically ! ! A4 A(5,1,15) 91.9858 calculate D2E/DX2 analytically ! ! A5 A(9,1,15) 123.0106 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 119.9212 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 119.7866 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 80.301 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 120.2862 calculate D2E/DX2 analytically ! ! A10 A(6,2,16) 88.8682 calculate D2E/DX2 analytically ! ! A11 A(10,2,16) 101.5858 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 122.6118 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 118.6102 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 118.7592 calculate D2E/DX2 analytically ! ! A15 A(1,4,3) 118.8644 calculate D2E/DX2 analytically ! ! A16 A(1,4,8) 121.1868 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 119.9157 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 113.1393 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 108.0986 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 109.3029 calculate D2E/DX2 analytically ! ! A21 A(5,9,10) 125.3909 calculate D2E/DX2 analytically ! ! A22 A(5,9,11) 80.1889 calculate D2E/DX2 analytically ! ! A23 A(5,9,12) 119.5143 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 108.7606 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 108.0366 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 109.4597 calculate D2E/DX2 analytically ! ! A27 A(2,10,9) 105.021 calculate D2E/DX2 analytically ! ! A28 A(2,10,13) 109.3465 calculate D2E/DX2 analytically ! ! A29 A(2,10,14) 110.9504 calculate D2E/DX2 analytically ! ! A30 A(9,10,13) 110.2467 calculate D2E/DX2 analytically ! ! A31 A(9,10,14) 112.0879 calculate D2E/DX2 analytically ! ! A32 A(13,10,14) 109.1138 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 126.0323 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -51.872 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 41.1998 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -136.7044 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,3) -139.6525 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,8) 42.4433 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) -31.6535 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 88.8521 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -152.081 calculate D2E/DX2 analytically ! ! D10 D(15,1,9,10) 149.2495 calculate D2E/DX2 analytically ! ! D11 D(15,1,9,11) -90.2449 calculate D2E/DX2 analytically ! ! D12 D(15,1,9,12) 28.822 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) 143.1484 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -38.4482 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) -35.959 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,7) 142.4444 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -133.8294 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,7) 44.574 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,9) 37.2707 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,13) 155.5628 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,14) -84.037 calculate D2E/DX2 analytically ! ! D22 D(6,2,10,9) -141.8334 calculate D2E/DX2 analytically ! ! D23 D(6,2,10,13) -23.5413 calculate D2E/DX2 analytically ! ! D24 D(6,2,10,14) 96.8589 calculate D2E/DX2 analytically ! ! D25 D(16,2,10,9) 122.6356 calculate D2E/DX2 analytically ! ! D26 D(16,2,10,13) -119.0723 calculate D2E/DX2 analytically ! ! D27 D(16,2,10,14) 1.328 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,1) -5.3155 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 172.616 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,1) 176.2833 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,8) -5.7852 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,2) -4.4138 calculate D2E/DX2 analytically ! ! D33 D(1,9,10,13) -122.0961 calculate D2E/DX2 analytically ! ! D34 D(1,9,10,14) 116.1454 calculate D2E/DX2 analytically ! ! D35 D(5,9,10,2) -33.3647 calculate D2E/DX2 analytically ! ! D36 D(5,9,10,13) -151.047 calculate D2E/DX2 analytically ! ! D37 D(5,9,10,14) 87.1945 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,2) -124.5422 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,13) 117.7755 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,14) -3.9829 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,2) 116.7318 calculate D2E/DX2 analytically ! ! D42 D(12,9,10,13) -0.9505 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,14) -122.7089 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 -1.415674 -0.307662 1.688533 2 6 0 -0.926555 1.953689 -0.190545 3 6 0 -2.174971 1.047633 -0.318907 4 6 0 -2.454186 0.021598 0.581903 5 1 0 -2.122483 -0.211233 2.485255 6 1 0 -0.412119 2.281760 -1.070199 7 1 0 -2.863754 1.233661 -1.117748 8 1 0 -3.385646 -0.500842 0.523365 9 6 0 -0.420708 1.273759 2.701024 10 6 0 -0.200050 2.537421 1.802304 11 1 0 -1.013905 1.552219 3.546472 12 1 0 0.536624 0.933151 3.034181 13 1 0 0.842203 2.773434 1.744601 14 1 0 -0.732574 3.389984 2.169084 15 1 0 -1.247571 -1.340733 1.912911 16 1 0 -1.671652 2.698544 -0.374200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.980583 0.000000 3 C 2.538340 1.547888 0.000000 4 C 1.552916 2.581338 1.393617 0.000000 5 H 1.069413 3.643767 3.074219 1.946018 0.000000 6 H 3.914439 1.070546 2.279289 3.465229 4.667078 7 H 3.513947 2.265145 1.071062 2.127359 3.952067 8 H 2.296895 3.547044 2.138442 1.069574 2.351269 9 C 2.125086 3.013197 3.499793 3.192744 2.268875 10 C 3.095995 2.200000 3.258730 3.591640 3.423050 11 H 2.659420 3.759535 4.067411 3.633989 2.337710 12 H 2.676164 3.685274 4.313821 3.973606 2.946487 13 H 3.820249 2.746867 4.042251 4.448668 4.271553 14 H 3.790797 2.769191 3.709072 4.102331 3.873058 15 H 1.070439 3.921835 3.397849 2.254650 1.539097 16 H 3.654814 1.069443 1.726816 2.948310 4.104453 6 7 8 9 10 6 H 0.000000 7 H 2.666699 0.000000 8 H 4.373121 2.444203 0.000000 9 C 3.903622 4.533552 4.084393 0.000000 10 C 2.891645 4.161948 4.584185 1.566278 0.000000 11 H 4.712540 5.027759 4.356534 1.069675 2.162199 12 H 4.423211 5.375071 4.872857 1.069342 2.152648 13 H 3.120604 4.929306 5.485163 2.181448 1.070198 14 H 3.438577 4.471568 4.988558 2.204229 1.070034 15 H 4.766485 4.292371 2.684701 2.853138 4.018658 16 H 1.498182 2.029742 3.738913 3.612738 2.632251 11 12 13 14 15 11 H 0.000000 12 H 1.746376 0.000000 13 H 2.860637 2.267827 0.000000 14 H 2.313812 2.897462 1.743629 0.000000 15 H 3.330509 3.100185 4.617559 4.765557 0.000000 16 H 4.137434 4.428336 3.288525 2.797901 4.661167 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 -0.340615 -1.484676 -0.350612 2 6 0 -0.284223 1.495373 -0.353314 3 6 0 -1.531794 0.707898 0.115097 4 6 0 -1.560891 -0.683915 0.179727 5 1 0 -0.209203 -2.031549 0.558951 6 1 0 -0.402373 2.385133 -0.936782 7 1 0 -2.397899 1.256393 0.425241 8 1 0 -2.400028 -1.180051 0.619825 9 6 0 1.627618 -0.796642 0.060066 10 6 0 1.726167 0.763395 0.159072 11 1 0 1.940487 -1.220877 0.990841 12 1 0 2.285133 -1.121199 -0.718285 13 1 0 2.431599 1.135944 -0.554297 14 1 0 2.013297 1.087121 1.137709 15 1 0 -0.542332 -2.379176 -0.902897 16 1 0 -0.536253 2.059663 0.519478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3019788 2.9978526 1.8971332 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2833852169 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) = 0.334860855386 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0159 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=1.45D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=3.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.89D-05 Max=5.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.93D-06 Max=8.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=1.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.03D-07 Max=1.57D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.26D-08 Max=2.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.90D-09 Max=3.01D-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 -- -1.27906 -1.15291 -1.08088 -0.90516 -0.83261 Alpha occ. eigenvalues -- -0.67856 -0.58452 -0.56102 -0.49945 -0.48776 Alpha occ. eigenvalues -- -0.47817 -0.46493 -0.44792 -0.42644 -0.38403 Alpha occ. eigenvalues -- -0.33959 -0.32636 Alpha virt. eigenvalues -- 0.00855 0.04228 0.05307 0.14049 0.15321 Alpha virt. eigenvalues -- 0.15821 0.15904 0.17564 0.17822 0.18066 Alpha virt. eigenvalues -- 0.18155 0.18604 0.19052 0.19219 0.20149 Alpha virt. eigenvalues -- 0.21581 0.22229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128595 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151641 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177922 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.982358 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.882518 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878935 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.126338 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.115957 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.919314 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.919902 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.916536 0.000000 0.000000 0.000000 14 H 0.000000 0.914116 0.000000 0.000000 15 H 0.000000 0.000000 0.882096 0.000000 16 H 0.000000 0.000000 0.000000 0.977563 Mulliken charges: 1 1 C -0.128595 2 C -0.151641 3 C -0.156932 4 C -0.177922 5 H 0.017642 6 H 0.117482 7 H 0.121065 8 H 0.130724 9 C -0.126338 10 C -0.115957 11 H 0.080686 12 H 0.080098 13 H 0.083464 14 H 0.085884 15 H 0.117904 16 H 0.022437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006950 2 C -0.011722 3 C -0.035867 4 C -0.047198 9 C 0.034446 10 C 0.053391 APT charges: 1 1 C -0.128595 2 C -0.151641 3 C -0.156932 4 C -0.177922 5 H 0.017642 6 H 0.117482 7 H 0.121065 8 H 0.130724 9 C -0.126338 10 C -0.115957 11 H 0.080686 12 H 0.080098 13 H 0.083464 14 H 0.085884 15 H 0.117904 16 H 0.022437 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006950 2 C -0.011722 3 C -0.035867 4 C -0.047198 9 C 0.034446 10 C 0.053391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7131 Y= 0.0478 Z= 0.9231 Tot= 1.1674 N-N= 1.362833852169D+02 E-N=-2.289884370940D+02 KE=-2.104990573917D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.898 -0.202 55.309 5.822 -0.964 24.153 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 -0.062926104 0.075277026 0.007951065 2 6 -0.067904720 0.000919340 0.054318980 3 6 0.060022783 -0.072012903 0.077924900 4 6 0.102044336 0.064184548 -0.027044957 5 1 -0.026666229 0.013949492 0.045800302 6 1 0.048915317 -0.023866234 -0.008791268 7 1 -0.008184411 0.008958112 -0.015087951 8 1 -0.010569966 -0.013243400 0.006255870 9 6 -0.009716471 0.014608655 -0.097437238 10 6 -0.037694894 -0.102856113 -0.032006086 11 1 -0.027404366 -0.007221181 0.012598628 12 1 0.018496000 -0.024274071 -0.000310027 13 1 0.021776945 0.000025115 -0.018859927 14 1 -0.023843057 0.014845906 -0.008289324 15 1 0.044273150 -0.020546542 -0.019011991 16 1 -0.020618314 0.071252252 0.021989023 ------------------------------------------------------------------- Cartesian Forces: Max 0.102856113 RMS 0.043122322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.099975420 RMS 0.023867594 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 --- -0.01684 -0.00438 -0.00302 -0.00053 0.00405 Eigenvalues --- 0.01237 0.01490 0.01582 0.01628 0.01775 Eigenvalues --- 0.02280 0.03083 0.03629 0.03655 0.04123 Eigenvalues --- 0.04421 0.04842 0.05147 0.05691 0.06294 Eigenvalues --- 0.06779 0.08014 0.08555 0.09834 0.10619 Eigenvalues --- 0.11418 0.12048 0.13350 0.26579 0.27308 Eigenvalues --- 0.29231 0.35657 0.37535 0.38663 0.38860 Eigenvalues --- 0.40044 0.40853 0.41403 0.42263 0.43302 Eigenvalues --- 0.43391 0.60025 Eigenvectors required to have negative eigenvalues: R7 R3 R12 D1 D2 1 -0.64704 -0.62549 -0.13179 0.11223 0.10720 D4 D3 D39 D36 A11 1 -0.10385 -0.09882 -0.09739 -0.09445 0.08344 RFO step: Lambda0=1.015419810D-01 Lambda=-1.31578536D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.253 Iteration 1 RMS(Cart)= 0.03695227 RMS(Int)= 0.00194640 Iteration 2 RMS(Cart)= 0.00223022 RMS(Int)= 0.00063654 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00063652 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93459 -0.06623 0.00000 -0.05736 -0.05730 2.87728 R2 2.02090 0.04803 0.00000 0.01341 0.01488 2.03577 R3 4.01583 -0.07087 0.00000 0.21885 0.21783 4.23366 R4 2.02284 0.02280 0.00000 0.00932 0.00932 2.03215 R5 2.92508 -0.05277 0.00000 -0.04383 -0.04351 2.88157 R6 2.02304 0.02342 0.00000 0.00924 0.00924 2.03228 R7 4.15740 -0.09998 0.00000 0.01563 0.01600 4.17340 R8 2.02095 0.06022 0.00000 0.02501 0.02501 2.04596 R9 2.63355 -0.07172 0.00000 -0.02169 -0.02138 2.61217 R10 2.02401 0.01807 0.00000 0.01122 0.01122 2.03524 R11 2.02120 0.01533 0.00000 0.01120 0.01120 2.03240 R12 4.28755 -0.01402 0.00000 0.05413 0.05388 4.34144 R13 2.95984 -0.05609 0.00000 -0.06534 -0.06570 2.89413 R14 2.02139 0.02328 0.00000 0.00805 0.00805 2.02945 R15 2.02076 0.02419 0.00000 0.00914 0.00914 2.02991 R16 2.02238 0.02223 0.00000 0.01096 0.01096 2.03334 R17 2.02207 0.02085 0.00000 0.01020 0.01020 2.03227 A1 1.64064 0.00318 0.00000 0.05268 0.05164 1.69228 A2 2.08846 -0.00612 0.00000 -0.04909 -0.04926 2.03920 A3 2.04769 0.01429 0.00000 0.01935 0.01938 2.06707 A4 1.60545 0.00353 0.00000 0.02416 0.02354 1.62900 A5 2.14694 -0.00779 0.00000 0.02970 0.02984 2.17678 A6 2.09302 0.01747 0.00000 0.02136 0.02145 2.11447 A7 2.09067 -0.00758 0.00000 -0.00010 -0.00049 2.09018 A8 1.40152 0.04045 0.00000 0.05064 0.05089 1.45240 A9 2.09939 -0.01028 0.00000 -0.02158 -0.02153 2.07786 A10 1.55104 0.01610 0.00000 0.02724 0.02654 1.57758 A11 1.77301 -0.02877 0.00000 -0.05317 -0.05380 1.71921 A12 2.13998 0.00529 0.00000 0.01000 0.00992 2.14990 A13 2.07014 -0.00945 0.00000 -0.01111 -0.01111 2.05903 A14 2.07274 0.00416 0.00000 0.00095 0.00100 2.07374 A15 2.07457 0.01554 0.00000 0.01092 0.01056 2.08514 A16 2.11511 -0.01760 0.00000 -0.01072 -0.01051 2.10460 A17 2.09292 0.00198 0.00000 -0.00034 -0.00019 2.09273 A18 1.97465 -0.00668 0.00000 -0.01957 -0.01961 1.95504 A19 1.88668 -0.00163 0.00000 -0.03409 -0.03474 1.85193 A20 1.90770 -0.01039 0.00000 -0.03409 -0.03302 1.87467 A21 2.18848 0.00060 0.00000 0.00986 0.00934 2.19782 A22 1.39956 -0.01698 0.00000 -0.02538 -0.02430 1.37526 A23 2.08592 -0.00557 0.00000 -0.06103 -0.06147 2.02445 A24 1.89823 0.00910 0.00000 0.03610 0.03540 1.93363 A25 1.88559 0.00691 0.00000 0.02759 0.02689 1.91248 A26 1.91043 0.00304 0.00000 0.02609 0.02438 1.93481 A27 1.83296 0.01457 0.00000 0.01142 0.01091 1.84388 A28 1.90846 -0.01273 0.00000 -0.02196 -0.02190 1.88655 A29 1.93645 -0.01249 0.00000 -0.03368 -0.03359 1.90286 A30 1.92417 0.00069 0.00000 0.01264 0.01304 1.93721 A31 1.95630 0.00199 0.00000 0.01628 0.01624 1.97254 A32 1.90439 0.00745 0.00000 0.01389 0.01295 1.91734 D1 2.19968 0.00461 0.00000 -0.02909 -0.02960 2.17007 D2 -0.90534 0.00676 0.00000 -0.02463 -0.02542 -0.93075 D3 0.71907 -0.01606 0.00000 0.03025 0.02991 0.74898 D4 -2.38594 -0.01391 0.00000 0.03471 0.03410 -2.35184 D5 -2.43740 0.01183 0.00000 0.02792 0.02822 -2.40918 D6 0.74077 0.01398 0.00000 0.03237 0.03240 0.77318 D7 -0.55246 0.00991 0.00000 -0.04358 -0.04253 -0.59498 D8 1.55076 0.01601 0.00000 -0.03401 -0.03365 1.51711 D9 -2.65431 0.01280 0.00000 -0.04187 -0.04152 -2.69584 D10 2.60489 -0.01984 0.00000 -0.04096 -0.04056 2.56434 D11 -1.57507 -0.01373 0.00000 -0.03139 -0.03168 -1.60675 D12 0.50304 -0.01694 0.00000 -0.03925 -0.03955 0.46348 D13 2.49841 -0.01966 0.00000 -0.06039 -0.06106 2.43735 D14 -0.67105 -0.01956 0.00000 -0.06754 -0.06828 -0.73933 D15 -0.62760 0.00926 0.00000 -0.03643 -0.03689 -0.66449 D16 2.48612 0.00936 0.00000 -0.04358 -0.04411 2.44201 D17 -2.33576 0.01939 0.00000 -0.00303 -0.00323 -2.33900 D18 0.77796 0.01949 0.00000 -0.01019 -0.01046 0.76751 D19 0.65050 -0.01798 0.00000 0.00736 0.00727 0.65777 D20 2.71508 -0.01555 0.00000 0.01750 0.01745 2.73253 D21 -1.46672 -0.02246 0.00000 -0.00078 -0.00034 -1.46706 D22 -2.47546 0.01078 0.00000 0.03102 0.03055 -2.44491 D23 -0.41087 0.01322 0.00000 0.04116 0.04073 -0.37015 D24 1.69051 0.00631 0.00000 0.02288 0.02294 1.71345 D25 2.14040 0.01181 0.00000 0.03659 0.03605 2.17645 D26 -2.07820 0.01425 0.00000 0.04673 0.04623 -2.03197 D27 0.02318 0.00734 0.00000 0.02845 0.02844 0.05162 D28 -0.09277 0.00667 0.00000 -0.00996 -0.01095 -0.10372 D29 3.01272 0.00412 0.00000 -0.01458 -0.01533 2.99739 D30 3.07672 0.00678 0.00000 -0.00260 -0.00348 3.07324 D31 -0.10097 0.00423 0.00000 -0.00723 -0.00786 -0.10883 D32 -0.07704 0.00553 0.00000 0.02649 0.02532 -0.05171 D33 -2.13098 0.01204 0.00000 0.03967 0.03847 -2.09251 D34 2.02712 0.00067 0.00000 0.00185 0.00041 2.02753 D35 -0.58232 -0.00936 0.00000 0.05410 0.05565 -0.52667 D36 -2.63627 -0.00285 0.00000 0.06728 0.06879 -2.56747 D37 1.52183 -0.01422 0.00000 0.02945 0.03074 1.55257 D38 -2.17367 0.00558 0.00000 0.05710 0.05777 -2.11590 D39 2.05557 0.01209 0.00000 0.07028 0.07092 2.12649 D40 -0.06952 0.00072 0.00000 0.03246 0.03286 -0.03665 D41 2.03735 -0.00703 0.00000 -0.00979 -0.01036 2.02700 D42 -0.01659 -0.00052 0.00000 0.00338 0.00279 -0.01380 D43 -2.14168 -0.01189 0.00000 -0.03444 -0.03527 -2.17694 Item Value Threshold Converged? Maximum Force 0.099975 0.000450 NO RMS Force 0.023868 0.000300 NO Maximum Displacement 0.140525 0.001800 NO RMS Displacement 0.038425 0.001200 NO Predicted change in Energy=-8.954860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428275 -0.357902 1.644724 2 6 0 -0.933591 1.928658 -0.183931 3 6 0 -2.173391 1.048062 -0.296401 4 6 0 -2.452751 0.019052 0.583291 5 1 0 -2.076315 -0.244388 2.497779 6 1 0 -0.384059 2.229906 -1.057903 7 1 0 -2.876814 1.264076 -1.082828 8 1 0 -3.403093 -0.482395 0.537488 9 6 0 -0.416238 1.328440 2.717679 10 6 0 -0.201080 2.541169 1.807449 11 1 0 -1.053525 1.580698 3.544462 12 1 0 0.533551 0.965201 3.063838 13 1 0 0.845113 2.777188 1.720581 14 1 0 -0.746159 3.410547 2.129354 15 1 0 -1.251834 -1.400839 1.838549 16 1 0 -1.644564 2.728912 -0.346095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.969351 0.000000 3 C 2.509961 1.524861 0.000000 4 C 1.522592 2.557943 1.382303 0.000000 5 H 1.077285 3.635866 3.080145 1.968850 0.000000 6 H 3.884756 1.075436 2.275599 3.443963 4.650671 7 H 3.488355 2.241829 1.077001 2.122702 3.966990 8 H 2.267461 3.525913 2.133035 1.075499 2.379019 9 C 2.240357 3.007866 3.500125 3.227614 2.297390 10 C 3.152316 2.208469 3.247393 3.595783 3.428176 11 H 2.740002 3.746516 4.036091 3.628376 2.339356 12 H 2.759211 3.691715 4.315739 3.995786 2.931711 13 H 3.873349 2.740612 4.021126 4.447094 4.274190 14 H 3.860227 2.753618 3.674590 4.099391 3.906866 15 H 1.075369 3.908613 3.377040 2.243650 1.565801 16 H 3.679479 1.082676 1.762777 2.976620 4.136973 6 7 8 9 10 6 H 0.000000 7 H 2.673439 0.000000 8 H 4.360782 2.439786 0.000000 9 C 3.881842 4.527961 4.117482 0.000000 10 C 2.888011 4.140557 4.583408 1.531510 0.000000 11 H 4.695895 4.983618 4.338055 1.073937 2.160181 12 H 4.407974 5.377243 4.896442 1.074182 2.145197 13 H 3.087127 4.899117 5.483780 2.164273 1.075997 14 H 3.418133 4.411931 4.974770 2.188640 1.075431 15 H 4.724910 4.275134 2.676605 2.986646 4.079764 16 H 1.531193 2.051088 3.766383 3.585640 2.599354 11 12 13 14 15 11 H 0.000000 12 H 1.768798 0.000000 13 H 2.891877 2.276995 0.000000 14 H 2.333528 2.913869 1.760790 0.000000 15 H 3.440789 3.207347 4.676217 4.846618 0.000000 16 H 4.099288 4.413899 3.236042 2.720221 4.688470 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 -0.465804 -1.477292 -0.370775 2 6 0 -0.232055 1.482840 -0.365415 3 6 0 -1.481805 0.762704 0.129288 4 6 0 -1.586031 -0.614168 0.193491 5 1 0 -0.271658 -2.041845 0.525959 6 1 0 -0.303285 2.354041 -0.991912 7 1 0 -2.307629 1.362425 0.473209 8 1 0 -2.436233 -1.065765 0.672986 9 6 0 1.632108 -0.834860 0.082266 10 6 0 1.764725 0.689589 0.145428 11 1 0 1.882048 -1.278708 1.027713 12 1 0 2.261618 -1.218860 -0.698842 13 1 0 2.464250 1.046494 -0.590136 14 1 0 2.045231 1.047275 1.120071 15 1 0 -0.729524 -2.351308 -0.939075 16 1 0 -0.391648 2.093372 0.514340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271628 2.9583326 1.8954250 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2189447004 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.002652 -0.003041 0.021397 Ang= 2.50 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) = 0.325944888682 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0155 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 -0.060999383 0.067910184 0.020534156 2 6 -0.064845193 0.017440904 0.048322486 3 6 0.053122734 -0.063349388 0.062868343 4 6 0.087290336 0.050913792 -0.024459177 5 1 -0.019116827 0.012472659 0.039606009 6 1 0.043606385 -0.025514266 -0.004551289 7 1 -0.006946795 0.008346450 -0.011986426 8 1 -0.009003535 -0.011172206 0.005270149 9 6 -0.006846655 0.008507174 -0.085041969 10 6 -0.033283477 -0.090106776 -0.031826004 11 1 -0.024309378 -0.008594962 0.008692457 12 1 0.013982043 -0.022497018 -0.000369786 13 1 0.017279814 -0.000264784 -0.018040964 14 1 -0.020498569 0.011723096 -0.009386539 15 1 0.041946521 -0.015758226 -0.020229289 16 1 -0.011378021 0.059943367 0.020597842 ------------------------------------------------------------------- Cartesian Forces: Max 0.090106776 RMS 0.037975209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094974677 RMS 0.020943409 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 --- -0.01876 -0.00407 -0.00304 -0.00057 0.00406 Eigenvalues --- 0.01239 0.01491 0.01595 0.01628 0.01773 Eigenvalues --- 0.02279 0.03079 0.03630 0.03637 0.04120 Eigenvalues --- 0.04421 0.04839 0.05156 0.05686 0.06285 Eigenvalues --- 0.06785 0.08014 0.08548 0.09847 0.10616 Eigenvalues --- 0.11415 0.12020 0.13335 0.26630 0.27335 Eigenvalues --- 0.29326 0.35612 0.37534 0.38663 0.38860 Eigenvalues --- 0.40044 0.40849 0.41382 0.42263 0.43296 Eigenvalues --- 0.43375 0.60052 Eigenvectors required to have negative eigenvalues: R3 R7 R12 D1 D36 1 -0.63575 -0.62589 -0.12553 0.11163 -0.10909 D4 D39 D2 D3 D16 1 -0.10854 -0.10669 0.10610 -0.10301 0.08603 RFO step: Lambda0=9.544713155D-02 Lambda=-1.12473820D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.263 Iteration 1 RMS(Cart)= 0.03977520 RMS(Int)= 0.00218877 Iteration 2 RMS(Cart)= 0.00252997 RMS(Int)= 0.00069260 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00069257 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87728 -0.05346 0.00000 -0.04705 -0.04696 2.83032 R2 2.03577 0.03912 0.00000 0.01157 0.01298 2.04876 R3 4.23366 -0.06662 0.00000 0.22189 0.22038 4.45404 R4 2.03215 0.01852 0.00000 0.00802 0.00802 2.04017 R5 2.88157 -0.04381 0.00000 -0.03713 -0.03679 2.84478 R6 2.03228 0.01883 0.00000 0.00766 0.00766 2.03994 R7 4.17340 -0.09497 0.00000 -0.00580 -0.00540 4.16800 R8 2.04596 0.04869 0.00000 0.02096 0.02096 2.06692 R9 2.61217 -0.05606 0.00000 -0.01699 -0.01664 2.59554 R10 2.03524 0.01496 0.00000 0.01017 0.01017 2.04541 R11 2.03240 0.01294 0.00000 0.01048 0.01048 2.04288 R12 4.34144 -0.01358 0.00000 0.04966 0.04990 4.39134 R13 2.89413 -0.04537 0.00000 -0.05813 -0.05851 2.83563 R14 2.02945 0.01910 0.00000 0.00669 0.00669 2.03614 R15 2.02991 0.01985 0.00000 0.00768 0.00768 2.03759 R16 2.03334 0.01820 0.00000 0.00969 0.00969 2.04303 R17 2.03227 0.01706 0.00000 0.00899 0.00899 2.04126 A1 1.69228 0.00234 0.00000 0.05264 0.05164 1.74391 A2 2.03920 -0.00624 0.00000 -0.05513 -0.05515 1.98405 A3 2.06707 0.01361 0.00000 0.01692 0.01687 2.08394 A4 1.62900 0.00215 0.00000 0.02589 0.02539 1.65439 A5 2.17678 -0.00694 0.00000 0.03820 0.03827 2.21505 A6 2.11447 0.01492 0.00000 0.02146 0.02148 2.13595 A7 2.09018 -0.00604 0.00000 0.00033 -0.00020 2.08998 A8 1.45240 0.03622 0.00000 0.05141 0.05153 1.50393 A9 2.07786 -0.00983 0.00000 -0.02290 -0.02284 2.05502 A10 1.57758 0.01395 0.00000 0.02887 0.02809 1.60567 A11 1.71921 -0.02494 0.00000 -0.05002 -0.05056 1.66865 A12 2.14990 0.00483 0.00000 0.01100 0.01097 2.16087 A13 2.05903 -0.00834 0.00000 -0.01142 -0.01145 2.04757 A14 2.07374 0.00351 0.00000 0.00019 0.00022 2.07396 A15 2.08514 0.01390 0.00000 0.01090 0.01062 2.09576 A16 2.10460 -0.01539 0.00000 -0.01035 -0.01018 2.09442 A17 2.09273 0.00141 0.00000 -0.00075 -0.00064 2.09209 A18 1.95504 -0.00555 0.00000 -0.01979 -0.01976 1.93528 A19 1.85193 -0.00209 0.00000 -0.03818 -0.03888 1.81306 A20 1.87467 -0.00960 0.00000 -0.03538 -0.03421 1.84047 A21 2.19782 0.00126 0.00000 0.00821 0.00753 2.20535 A22 1.37526 -0.01549 0.00000 -0.02487 -0.02359 1.35167 A23 2.02445 -0.00572 0.00000 -0.06501 -0.06546 1.95899 A24 1.93363 0.00815 0.00000 0.03599 0.03506 1.96869 A25 1.91248 0.00616 0.00000 0.02783 0.02697 1.93946 A26 1.93481 0.00210 0.00000 0.02584 0.02384 1.95865 A27 1.84388 0.01452 0.00000 0.01401 0.01340 1.85727 A28 1.88655 -0.01252 0.00000 -0.02474 -0.02467 1.86189 A29 1.90286 -0.01218 0.00000 -0.03615 -0.03602 1.86684 A30 1.93721 0.00108 0.00000 0.01330 0.01372 1.95093 A31 1.97254 0.00189 0.00000 0.01628 0.01628 1.98883 A32 1.91734 0.00624 0.00000 0.01378 0.01268 1.93002 D1 2.17007 0.00478 0.00000 -0.03707 -0.03790 2.13218 D2 -0.93075 0.00674 0.00000 -0.03149 -0.03256 -0.96331 D3 0.74898 -0.01584 0.00000 0.02618 0.02596 0.77495 D4 -2.35184 -0.01387 0.00000 0.03176 0.03130 -2.32054 D5 -2.40918 0.01124 0.00000 0.02574 0.02607 -2.38311 D6 0.77318 0.01320 0.00000 0.03132 0.03141 0.80459 D7 -0.59498 0.01020 0.00000 -0.04017 -0.03914 -0.63413 D8 1.51711 0.01561 0.00000 -0.03222 -0.03187 1.48525 D9 -2.69584 0.01218 0.00000 -0.03956 -0.03919 -2.73502 D10 2.56434 -0.01899 0.00000 -0.03939 -0.03894 2.52540 D11 -1.60675 -0.01357 0.00000 -0.03143 -0.03166 -1.63841 D12 0.46348 -0.01700 0.00000 -0.03877 -0.03898 0.42450 D13 2.43735 -0.01905 0.00000 -0.07174 -0.07250 2.36484 D14 -0.73933 -0.01894 0.00000 -0.07978 -0.08064 -0.81997 D15 -0.66449 0.00922 0.00000 -0.03836 -0.03877 -0.70326 D16 2.44201 0.00933 0.00000 -0.04640 -0.04690 2.39511 D17 -2.33900 0.01725 0.00000 -0.00955 -0.00964 -2.34863 D18 0.76751 0.01736 0.00000 -0.01760 -0.01777 0.74974 D19 0.65777 -0.01682 0.00000 0.00692 0.00689 0.66466 D20 2.73253 -0.01417 0.00000 0.01744 0.01737 2.74990 D21 -1.46706 -0.02086 0.00000 -0.00093 -0.00040 -1.46746 D22 -2.44491 0.01029 0.00000 0.03860 0.03809 -2.40682 D23 -0.37015 0.01295 0.00000 0.04912 0.04857 -0.32158 D24 1.71345 0.00626 0.00000 0.03075 0.03080 1.74425 D25 2.17645 0.01032 0.00000 0.03825 0.03778 2.21423 D26 -2.03197 0.01298 0.00000 0.04877 0.04825 -1.98372 D27 0.05162 0.00629 0.00000 0.03040 0.03048 0.08211 D28 -0.10372 0.00608 0.00000 -0.01225 -0.01326 -0.11698 D29 2.99739 0.00373 0.00000 -0.01802 -0.01882 2.97857 D30 3.07324 0.00619 0.00000 -0.00393 -0.00479 3.06845 D31 -0.10883 0.00384 0.00000 -0.00970 -0.01035 -0.11918 D32 -0.05171 0.00473 0.00000 0.02495 0.02368 -0.02803 D33 -2.09251 0.01071 0.00000 0.03949 0.03820 -2.05431 D34 2.02753 0.00023 0.00000 -0.00112 -0.00266 2.02487 D35 -0.52667 -0.00808 0.00000 0.05929 0.06089 -0.46579 D36 -2.56747 -0.00210 0.00000 0.07383 0.07541 -2.49206 D37 1.55257 -0.01258 0.00000 0.03322 0.03455 1.58712 D38 -2.11590 0.00555 0.00000 0.06196 0.06271 -2.05318 D39 2.12649 0.01153 0.00000 0.07651 0.07724 2.20373 D40 -0.03665 0.00104 0.00000 0.03590 0.03638 -0.00028 D41 2.02700 -0.00671 0.00000 -0.01341 -0.01402 2.01297 D42 -0.01380 -0.00072 0.00000 0.00113 0.00050 -0.01330 D43 -2.17694 -0.01121 0.00000 -0.03948 -0.04036 -2.21730 Item Value Threshold Converged? Maximum Force 0.094975 0.000450 NO RMS Force 0.020943 0.000300 NO Maximum Displacement 0.142800 0.001800 NO RMS Displacement 0.041410 0.001200 NO Predicted change in Energy=-7.001723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440230 -0.413042 1.603820 2 6 0 -0.938690 1.908884 -0.171963 3 6 0 -2.171542 1.050687 -0.270861 4 6 0 -2.452665 0.015152 0.586539 5 1 0 -2.019584 -0.281551 2.510712 6 1 0 -0.349864 2.176687 -1.036178 7 1 0 -2.888851 1.298754 -1.042535 8 1 0 -3.422031 -0.462295 0.554477 9 6 0 -0.414096 1.383760 2.732492 10 6 0 -0.205449 2.547045 1.807894 11 1 0 -1.095496 1.606726 3.536819 12 1 0 0.527105 0.998226 3.090431 13 1 0 0.843109 2.782244 1.689408 14 1 0 -0.764183 3.430167 2.081236 15 1 0 -1.261325 -1.465764 1.762982 16 1 0 -1.609232 2.760703 -0.317235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.965854 0.000000 3 C 2.488322 1.505393 0.000000 4 C 1.497743 2.540407 1.373498 0.000000 5 H 1.084156 3.628097 3.087896 1.994501 0.000000 6 H 3.855539 1.079491 2.274224 3.424502 4.627237 7 H 3.468709 2.221100 1.082382 2.119381 3.984791 8 H 2.243007 3.509585 2.129324 1.081043 2.413790 9 C 2.356979 2.997802 3.495666 3.260976 2.323798 10 C 3.213789 2.205612 3.228905 3.598912 3.433073 11 H 2.816876 3.724373 3.995683 3.616513 2.339321 12 H 2.841143 3.690673 4.310885 4.014342 2.908526 13 H 3.928208 2.720711 3.991124 4.442437 4.272750 14 H 3.931313 2.724273 3.629731 4.092361 3.941743 15 H 1.079613 3.903378 3.361181 2.235268 1.592613 16 H 3.713713 1.093766 1.800694 3.011019 4.173845 6 7 8 9 10 6 H 0.000000 7 H 2.686496 0.000000 8 H 4.351162 2.436395 0.000000 9 C 3.851718 4.514695 4.147209 0.000000 10 C 2.871718 4.108993 4.579692 1.500549 0.000000 11 H 4.668311 4.927622 4.311378 1.077479 2.159992 12 H 4.380268 5.370334 4.915268 1.078247 2.140182 13 H 3.036232 4.857138 5.477821 2.150430 1.081126 14 H 3.385431 4.337636 4.954433 2.175885 1.080187 15 H 4.683322 4.261729 2.671346 3.126905 4.149642 16 H 1.563317 2.073833 3.799189 3.553189 2.555861 11 12 13 14 15 11 H 0.000000 12 H 1.789517 0.000000 13 H 2.924545 2.290294 0.000000 14 H 2.356571 2.932617 1.776717 0.000000 15 H 3.551647 3.321422 4.741269 4.931387 0.000000 16 H 4.055776 4.391178 3.168762 2.629629 4.723491 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 -0.600366 -1.464575 -0.390024 2 6 0 -0.166656 1.469367 -0.377145 3 6 0 -1.422427 0.822647 0.143433 4 6 0 -1.611769 -0.536175 0.208618 5 1 0 -0.343338 -2.050289 0.485345 6 1 0 -0.187160 2.311030 -1.052781 7 1 0 -2.197996 1.476398 0.521128 8 1 0 -2.470355 -0.935697 0.730025 9 6 0 1.629162 -0.882060 0.105185 10 6 0 1.799352 0.608576 0.131360 11 1 0 1.809046 -1.339709 1.063914 12 1 0 2.222905 -1.327261 -0.677044 13 1 0 2.491647 0.946663 -0.627098 14 1 0 2.074657 1.001581 1.099119 15 1 0 -0.935866 -2.311313 -0.969714 16 1 0 -0.227318 2.121922 0.498537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3447432 2.9222359 1.8938029 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.1714706882 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.003119 -0.003144 0.024156 Ang= 2.81 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) = 0.318818949490 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0151 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 -0.058030734 0.059215575 0.030645358 2 6 -0.060004895 0.031464851 0.042362776 3 6 0.046040853 -0.055545631 0.050042192 4 6 0.073286132 0.039781687 -0.022371884 5 1 -0.012722164 0.011235519 0.033128022 6 1 0.038443869 -0.026679659 -0.000679243 7 1 -0.005929372 0.007696021 -0.009132671 8 1 -0.007647958 -0.009170813 0.004355192 9 6 -0.004185250 0.004163563 -0.071994660 10 6 -0.028706577 -0.077688656 -0.031321767 11 1 -0.021245376 -0.009463012 0.005443207 12 1 0.010171142 -0.020752699 -0.000538310 13 1 0.013360538 -0.000615681 -0.017029938 14 1 -0.017506477 0.008857974 -0.009916656 15 1 0.039278516 -0.011754150 -0.021326167 16 1 -0.004602249 0.049255111 0.018334548 ------------------------------------------------------------------- Cartesian Forces: Max 0.077688656 RMS 0.033326605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088715426 RMS 0.018205358 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 --- -0.02639 -0.00391 -0.00223 -0.00048 0.00406 Eigenvalues --- 0.01240 0.01489 0.01616 0.01628 0.01769 Eigenvalues --- 0.02278 0.03077 0.03602 0.03641 0.04109 Eigenvalues --- 0.04421 0.04829 0.05183 0.05669 0.06262 Eigenvalues --- 0.06772 0.08008 0.08509 0.09854 0.10603 Eigenvalues --- 0.11392 0.11958 0.13294 0.26613 0.27333 Eigenvalues --- 0.29384 0.35477 0.37531 0.38663 0.38860 Eigenvalues --- 0.40042 0.40837 0.41336 0.42263 0.43271 Eigenvalues --- 0.43354 0.60044 Eigenvectors required to have negative eigenvalues: R3 R7 D36 R12 D1 1 0.67351 0.54508 0.12918 0.12476 -0.12366 D2 D39 D4 D3 D16 1 -0.11787 0.11645 0.11157 0.10578 -0.10062 RFO step: Lambda0=8.105566259D-02 Lambda=-9.95179425D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.04168143 RMS(Int)= 0.00224923 Iteration 2 RMS(Cart)= 0.00262507 RMS(Int)= 0.00064830 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00064826 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83032 -0.04161 0.00000 -0.03325 -0.03311 2.79721 R2 2.04876 0.03076 0.00000 0.00706 0.00821 2.05697 R3 4.45404 -0.06079 0.00000 0.22293 0.22115 4.67519 R4 2.04017 0.01483 0.00000 0.00634 0.00634 2.04652 R5 2.84478 -0.03530 0.00000 -0.02453 -0.02423 2.82055 R6 2.03994 0.01489 0.00000 0.00619 0.00619 2.04614 R7 4.16800 -0.08872 0.00000 -0.07754 -0.07726 4.09074 R8 2.06692 0.03875 0.00000 0.01686 0.01686 2.08378 R9 2.59554 -0.04284 0.00000 -0.01237 -0.01202 2.58352 R10 2.04541 0.01220 0.00000 0.00866 0.00866 2.05406 R11 2.04288 0.01078 0.00000 0.00930 0.00930 2.05218 R12 4.39134 -0.01276 0.00000 0.04365 0.04448 4.43582 R13 2.83563 -0.03536 0.00000 -0.04357 -0.04391 2.79171 R14 2.03614 0.01554 0.00000 0.00517 0.00517 2.04132 R15 2.03759 0.01612 0.00000 0.00588 0.00588 2.04348 R16 2.04303 0.01469 0.00000 0.00856 0.00856 2.05159 R17 2.04126 0.01379 0.00000 0.00780 0.00780 2.04906 A1 1.74391 0.00191 0.00000 0.05081 0.04991 1.79382 A2 1.98405 -0.00646 0.00000 -0.06119 -0.06082 1.92323 A3 2.08394 0.01256 0.00000 0.01122 0.01102 2.09496 A4 1.65439 0.00112 0.00000 0.02988 0.02972 1.68411 A5 2.21505 -0.00567 0.00000 0.04995 0.04980 2.26485 A6 2.13595 0.01234 0.00000 0.01487 0.01473 2.15068 A7 2.08998 -0.00472 0.00000 0.00826 0.00781 2.09779 A8 1.50393 0.03175 0.00000 0.04446 0.04455 1.54848 A9 2.05502 -0.00926 0.00000 -0.02551 -0.02554 2.02947 A10 1.60567 0.01190 0.00000 0.02714 0.02653 1.63220 A11 1.66865 -0.02095 0.00000 -0.03847 -0.03891 1.62974 A12 2.16087 0.00452 0.00000 0.01451 0.01474 2.17560 A13 2.04757 -0.00727 0.00000 -0.01316 -0.01332 2.03425 A14 2.07396 0.00275 0.00000 -0.00163 -0.00173 2.07223 A15 2.09576 0.01250 0.00000 0.01142 0.01151 2.10727 A16 2.09442 -0.01330 0.00000 -0.00948 -0.00950 2.08492 A17 2.09209 0.00073 0.00000 -0.00219 -0.00227 2.08981 A18 1.93528 -0.00449 0.00000 -0.02126 -0.02129 1.91399 A19 1.81306 -0.00236 0.00000 -0.03848 -0.03906 1.77399 A20 1.84047 -0.00886 0.00000 -0.03265 -0.03139 1.80908 A21 2.20535 0.00172 0.00000 -0.00234 -0.00279 2.20256 A22 1.35167 -0.01392 0.00000 -0.02071 -0.01937 1.33230 A23 1.95899 -0.00572 0.00000 -0.05788 -0.05855 1.90045 A24 1.96869 0.00711 0.00000 0.03280 0.03179 2.00048 A25 1.93946 0.00543 0.00000 0.02632 0.02529 1.96475 A26 1.95865 0.00127 0.00000 0.02309 0.02113 1.97979 A27 1.85727 0.01412 0.00000 0.02184 0.02123 1.87850 A28 1.86189 -0.01213 0.00000 -0.02411 -0.02407 1.83781 A29 1.86684 -0.01172 0.00000 -0.03486 -0.03479 1.83205 A30 1.95093 0.00140 0.00000 0.00862 0.00904 1.95996 A31 1.98883 0.00183 0.00000 0.01317 0.01338 2.00221 A32 1.93002 0.00506 0.00000 0.01064 0.00971 1.93973 D1 2.13218 0.00443 0.00000 -0.06166 -0.06278 2.06939 D2 -0.96331 0.00620 0.00000 -0.05525 -0.05653 -1.01985 D3 0.77495 -0.01507 0.00000 0.00819 0.00830 0.78325 D4 -2.32054 -0.01330 0.00000 0.01460 0.01455 -2.30599 D5 -2.38311 0.01058 0.00000 0.00796 0.00835 -2.37476 D6 0.80459 0.01235 0.00000 0.01437 0.01459 0.81918 D7 -0.63413 0.01018 0.00000 -0.02092 -0.02023 -0.65436 D8 1.48525 0.01488 0.00000 -0.01598 -0.01575 1.46950 D9 -2.73502 0.01146 0.00000 -0.02123 -0.02097 -2.75599 D10 2.52540 -0.01797 0.00000 -0.02011 -0.01967 2.50573 D11 -1.63841 -0.01327 0.00000 -0.01517 -0.01519 -1.65360 D12 0.42450 -0.01669 0.00000 -0.02042 -0.02041 0.40409 D13 2.36484 -0.01840 0.00000 -0.07134 -0.07190 2.29294 D14 -0.81997 -0.01836 0.00000 -0.07923 -0.07989 -0.89986 D15 -0.70326 0.00904 0.00000 -0.03122 -0.03139 -0.73465 D16 2.39511 0.00908 0.00000 -0.03911 -0.03938 2.35573 D17 -2.34863 0.01503 0.00000 -0.01195 -0.01203 -2.36066 D18 0.74974 0.01507 0.00000 -0.01984 -0.02001 0.72972 D19 0.66466 -0.01547 0.00000 0.00362 0.00370 0.66836 D20 2.74990 -0.01280 0.00000 0.01254 0.01249 2.76239 D21 -1.46746 -0.01901 0.00000 -0.00497 -0.00439 -1.47185 D22 -2.40682 0.00981 0.00000 0.04029 0.03991 -2.36690 D23 -0.32158 0.01249 0.00000 0.04921 0.04870 -0.27288 D24 1.74425 0.00628 0.00000 0.03170 0.03182 1.77607 D25 2.21423 0.00886 0.00000 0.03377 0.03340 2.24763 D26 -1.98372 0.01154 0.00000 0.04269 0.04219 -1.94153 D27 0.08211 0.00533 0.00000 0.02518 0.02531 0.10742 D28 -0.11698 0.00530 0.00000 -0.01782 -0.01857 -0.13555 D29 2.97857 0.00316 0.00000 -0.02441 -0.02503 2.95354 D30 3.06845 0.00549 0.00000 -0.00956 -0.01017 3.05828 D31 -0.11918 0.00335 0.00000 -0.01615 -0.01662 -0.13581 D32 -0.02803 0.00402 0.00000 0.01703 0.01585 -0.01219 D33 -2.05431 0.00949 0.00000 0.02852 0.02732 -2.02698 D34 2.02487 -0.00012 0.00000 -0.00414 -0.00548 2.01939 D35 -0.46579 -0.00683 0.00000 0.05469 0.05599 -0.40979 D36 -2.49206 -0.00136 0.00000 0.06617 0.06747 -2.42459 D37 1.58712 -0.01097 0.00000 0.03351 0.03467 1.62179 D38 -2.05318 0.00545 0.00000 0.05855 0.05927 -1.99392 D39 2.20373 0.01092 0.00000 0.07004 0.07074 2.27447 D40 -0.00028 0.00130 0.00000 0.03738 0.03794 0.03766 D41 2.01297 -0.00640 0.00000 -0.02037 -0.02094 1.99203 D42 -0.01330 -0.00093 0.00000 -0.00888 -0.00947 -0.02277 D43 -2.21730 -0.01054 0.00000 -0.04155 -0.04227 -2.25958 Item Value Threshold Converged? Maximum Force 0.088715 0.000450 NO RMS Force 0.018205 0.000300 NO Maximum Displacement 0.140235 0.001800 NO RMS Displacement 0.043393 0.001200 NO Predicted change in Energy=-8.615121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456656 -0.477009 1.572103 2 6 0 -0.938536 1.901866 -0.141992 3 6 0 -2.163154 1.054275 -0.240291 4 6 0 -2.452287 0.006898 0.589450 5 1 0 -1.959100 -0.314405 2.523914 6 1 0 -0.310928 2.138405 -0.992018 7 1 0 -2.886796 1.332484 -1.002150 8 1 0 -3.439386 -0.445025 0.562573 9 6 0 -0.410506 1.436260 2.740723 10 6 0 -0.217215 2.552517 1.792535 11 1 0 -1.127319 1.631037 3.525013 12 1 0 0.525010 1.033149 3.103563 13 1 0 0.831789 2.788606 1.642535 14 1 0 -0.790227 3.444631 2.019540 15 1 0 -1.293491 -1.539974 1.699796 16 1 0 -1.574220 2.792667 -0.277261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.977518 0.000000 3 C 2.475630 1.492569 0.000000 4 C 1.480221 2.533250 1.367139 0.000000 5 H 1.088501 3.613926 3.091239 2.022034 0.000000 6 H 3.837682 1.082769 2.274022 3.410247 4.592878 7 H 3.456348 2.204492 1.086962 2.116404 4.000749 8 H 2.225172 3.501222 2.126325 1.085965 2.460725 9 C 2.474004 2.967431 3.479099 3.292403 2.347334 10 C 3.280675 2.164727 3.188070 3.594876 3.433412 11 H 2.892434 3.681835 3.947546 3.607062 2.340684 12 H 2.924542 3.664732 4.290458 4.029671 2.884908 13 H 3.988256 2.665501 3.939876 4.430806 4.265509 14 H 4.002947 2.659763 3.564487 4.077452 3.968754 15 H 1.082970 3.919749 3.354159 2.229011 1.619946 16 H 3.758291 1.102687 1.835815 3.046752 4.201025 6 7 8 9 10 6 H 0.000000 7 H 2.699021 0.000000 8 H 4.344895 2.431717 0.000000 9 C 3.799510 4.489084 4.178239 0.000000 10 C 2.816737 4.052827 4.569513 1.477312 0.000000 11 H 4.618169 4.866220 4.293220 1.080218 2.163075 12 H 4.323675 5.346672 4.935388 1.081361 2.139666 13 H 2.944390 4.789836 5.464945 2.139662 1.085655 14 H 3.317445 4.241153 4.926481 2.167452 1.084317 15 H 4.662806 4.253251 2.664030 3.274317 4.232664 16 H 1.592120 2.092954 3.829727 3.507463 2.486603 11 12 13 14 15 11 H 0.000000 12 H 1.807009 0.000000 13 H 2.953268 2.304419 0.000000 14 H 2.381009 2.952999 1.789815 0.000000 15 H 3.662559 3.449415 4.822520 5.020139 0.000000 16 H 4.000799 4.351165 3.078070 2.512966 4.770675 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 -0.762536 -1.442753 -0.401851 2 6 0 -0.058050 1.450167 -0.383772 3 6 0 -1.338629 0.900607 0.150890 4 6 0 -1.644356 -0.430065 0.220973 5 1 0 -0.448744 -2.044723 0.449031 6 1 0 -0.013817 2.254482 -1.107311 7 1 0 -2.047469 1.621309 0.550418 8 1 0 -2.517102 -0.753513 0.780450 9 6 0 1.604656 -0.954271 0.125864 10 6 0 1.824804 0.506516 0.116655 11 1 0 1.712483 -1.419501 1.094783 12 1 0 2.150727 -1.461273 -0.657780 13 1 0 2.515394 0.814104 -0.662526 14 1 0 2.103731 0.929064 1.075507 15 1 0 -1.190983 -2.255356 -0.975378 16 1 0 -0.019546 2.134203 0.480248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3618837 2.9015642 1.8953736 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2097573715 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999453 0.004150 -0.002761 0.032695 Ang= 3.79 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) = 0.309977563960 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0147 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 -0.055082704 0.050527482 0.034914048 2 6 -0.054744017 0.041124105 0.037463991 3 6 0.039732024 -0.048596234 0.040401921 4 6 0.061868221 0.031315748 -0.019550032 5 1 -0.007837181 0.010569632 0.027282046 6 1 0.033702702 -0.027057132 0.002315089 7 1 -0.004974438 0.006940595 -0.006829301 8 1 -0.006372988 -0.007627461 0.003354567 9 6 -0.001803766 0.002686038 -0.059229400 10 6 -0.024306079 -0.067567169 -0.031019279 11 1 -0.018325225 -0.009818133 0.003069810 12 1 0.007210009 -0.018998225 -0.000770606 13 1 0.010240801 -0.000781388 -0.015604303 14 1 -0.014880608 0.006440717 -0.009439635 15 1 0.036220484 -0.009090154 -0.021895288 16 1 -0.000647235 0.039931581 0.015536372 ------------------------------------------------------------------- Cartesian Forces: Max 0.067567169 RMS 0.029433742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081871810 RMS 0.015830063 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 --- -0.03632 -0.00389 -0.00145 0.00000 0.00406 Eigenvalues --- 0.01238 0.01492 0.01614 0.01645 0.01764 Eigenvalues --- 0.02285 0.03091 0.03568 0.03659 0.04090 Eigenvalues --- 0.04415 0.04819 0.05219 0.05640 0.06236 Eigenvalues --- 0.06732 0.07976 0.08445 0.09853 0.10579 Eigenvalues --- 0.11344 0.11885 0.13235 0.26532 0.27302 Eigenvalues --- 0.29390 0.35274 0.37530 0.38663 0.38860 Eigenvalues --- 0.40038 0.40816 0.41281 0.42263 0.43238 Eigenvalues --- 0.43345 0.59999 Eigenvectors required to have negative eigenvalues: R3 R7 D1 D2 D36 1 0.70596 0.46458 -0.14829 -0.14723 0.13737 R12 D39 D35 A5 D16 1 0.12471 0.11482 0.10889 0.10713 -0.10187 RFO step: Lambda0=6.436330271D-02 Lambda=-8.90784457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.04199663 RMS(Int)= 0.00168523 Iteration 2 RMS(Cart)= 0.00194286 RMS(Int)= 0.00059095 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00059093 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79721 -0.03303 0.00000 -0.02654 -0.02645 2.77076 R2 2.05697 0.02395 0.00000 0.00408 0.00506 2.06203 R3 4.67519 -0.05334 0.00000 0.21486 0.21300 4.88819 R4 2.04652 0.01180 0.00000 0.00517 0.00517 2.05169 R5 2.82055 -0.02886 0.00000 -0.01743 -0.01716 2.80339 R6 2.04614 0.01181 0.00000 0.00569 0.00569 2.05183 R7 4.09074 -0.08187 0.00000 -0.12450 -0.12438 3.96636 R8 2.08378 0.03073 0.00000 0.01416 0.01416 2.09794 R9 2.58352 -0.03345 0.00000 -0.01029 -0.00998 2.57354 R10 2.05406 0.00987 0.00000 0.00757 0.00757 2.06163 R11 2.05218 0.00888 0.00000 0.00843 0.00843 2.06060 R12 4.43582 -0.01162 0.00000 0.03657 0.03782 4.47364 R13 2.79171 -0.02757 0.00000 -0.03245 -0.03273 2.75898 R14 2.04132 0.01262 0.00000 0.00433 0.00433 2.04564 R15 2.04348 0.01306 0.00000 0.00478 0.00478 2.04826 R16 2.05159 0.01188 0.00000 0.00786 0.00786 2.05946 R17 2.04906 0.01119 0.00000 0.00726 0.00726 2.05632 A1 1.79382 0.00191 0.00000 0.04777 0.04691 1.84073 A2 1.92323 -0.00662 0.00000 -0.05905 -0.05860 1.86463 A3 2.09496 0.01112 0.00000 0.00520 0.00501 2.09998 A4 1.68411 0.00035 0.00000 0.03344 0.03358 1.71769 A5 2.26485 -0.00410 0.00000 0.05384 0.05357 2.31842 A6 2.15068 0.00954 0.00000 0.00481 0.00458 2.15526 A7 2.09779 -0.00327 0.00000 0.01880 0.01856 2.11635 A8 1.54848 0.02744 0.00000 0.03760 0.03767 1.58615 A9 2.02947 -0.00865 0.00000 -0.02740 -0.02758 2.00189 A10 1.63220 0.01016 0.00000 0.02451 0.02415 1.65636 A11 1.62974 -0.01714 0.00000 -0.02874 -0.02908 1.60066 A12 2.17560 0.00425 0.00000 0.01870 0.01911 2.19472 A13 2.03425 -0.00632 0.00000 -0.01549 -0.01572 2.01854 A14 2.07223 0.00207 0.00000 -0.00344 -0.00364 2.06858 A15 2.10727 0.01120 0.00000 0.01428 0.01455 2.12182 A16 2.08492 -0.01145 0.00000 -0.01011 -0.01023 2.07469 A17 2.08981 0.00018 0.00000 -0.00430 -0.00445 2.08536 A18 1.91399 -0.00381 0.00000 -0.02125 -0.02133 1.89266 A19 1.77399 -0.00239 0.00000 -0.03565 -0.03614 1.73785 A20 1.80908 -0.00806 0.00000 -0.02762 -0.02642 1.78266 A21 2.20256 0.00180 0.00000 -0.01049 -0.01075 2.19181 A22 1.33230 -0.01231 0.00000 -0.01510 -0.01381 1.31849 A23 1.90045 -0.00546 0.00000 -0.04900 -0.04979 1.85066 A24 2.00048 0.00614 0.00000 0.02774 0.02679 2.02727 A25 1.96475 0.00472 0.00000 0.02330 0.02232 1.98707 A26 1.97979 0.00058 0.00000 0.01784 0.01621 1.99600 A27 1.87850 0.01323 0.00000 0.02668 0.02599 1.90449 A28 1.83781 -0.01141 0.00000 -0.02084 -0.02075 1.81706 A29 1.83205 -0.01084 0.00000 -0.03081 -0.03074 1.80131 A30 1.95996 0.00164 0.00000 0.00478 0.00509 1.96505 A31 2.00221 0.00168 0.00000 0.00897 0.00936 2.01157 A32 1.93973 0.00395 0.00000 0.00670 0.00603 1.94576 D1 2.06939 0.00358 0.00000 -0.08530 -0.08663 1.98276 D2 -1.01985 0.00505 0.00000 -0.08237 -0.08370 -1.10355 D3 0.78325 -0.01385 0.00000 -0.01034 -0.00985 0.77340 D4 -2.30599 -0.01238 0.00000 -0.00740 -0.00692 -2.31292 D5 -2.37476 0.00965 0.00000 -0.01082 -0.01035 -2.38512 D6 0.81918 0.01112 0.00000 -0.00789 -0.00743 0.81175 D7 -0.65436 0.00980 0.00000 -0.00333 -0.00297 -0.65733 D8 1.46950 0.01384 0.00000 -0.00055 -0.00046 1.46904 D9 -2.75599 0.01064 0.00000 -0.00477 -0.00467 -2.76066 D10 2.50573 -0.01686 0.00000 -0.00201 -0.00154 2.50418 D11 -1.65360 -0.01282 0.00000 0.00078 0.00097 -1.65263 D12 0.40409 -0.01601 0.00000 -0.00345 -0.00323 0.40086 D13 2.29294 -0.01761 0.00000 -0.05454 -0.05472 2.23822 D14 -0.89986 -0.01761 0.00000 -0.06017 -0.06042 -0.96028 D15 -0.73465 0.00874 0.00000 -0.01174 -0.01158 -0.74624 D16 2.35573 0.00874 0.00000 -0.01738 -0.01728 2.33845 D17 -2.36066 0.01265 0.00000 -0.00054 -0.00064 -2.36130 D18 0.72972 0.01265 0.00000 -0.00617 -0.00634 0.72338 D19 0.66836 -0.01406 0.00000 -0.01231 -0.01213 0.65624 D20 2.76239 -0.01154 0.00000 -0.00438 -0.00442 2.75796 D21 -1.47185 -0.01699 0.00000 -0.01982 -0.01930 -1.49115 D22 -2.36690 0.00938 0.00000 0.02580 0.02570 -2.34120 D23 -0.27288 0.01190 0.00000 0.03373 0.03341 -0.23947 D24 1.77607 0.00645 0.00000 0.01829 0.01853 1.79460 D25 2.24763 0.00754 0.00000 0.01571 0.01550 2.26314 D26 -1.94153 0.01005 0.00000 0.02364 0.02321 -1.91832 D27 0.10742 0.00461 0.00000 0.00821 0.00833 0.11575 D28 -0.13555 0.00433 0.00000 -0.02302 -0.02326 -0.15882 D29 2.95354 0.00252 0.00000 -0.02613 -0.02637 2.92717 D30 3.05828 0.00456 0.00000 -0.01696 -0.01712 3.04116 D31 -0.13581 0.00274 0.00000 -0.02008 -0.02023 -0.15604 D32 -0.01219 0.00339 0.00000 0.01520 0.01415 0.00197 D33 -2.02698 0.00830 0.00000 0.02169 0.02065 -2.00633 D34 2.01939 -0.00024 0.00000 -0.00003 -0.00115 2.01825 D35 -0.40979 -0.00569 0.00000 0.05285 0.05391 -0.35589 D36 -2.42459 -0.00078 0.00000 0.05933 0.06040 -2.36419 D37 1.62179 -0.00932 0.00000 0.03761 0.03860 1.66039 D38 -1.99392 0.00525 0.00000 0.05728 0.05787 -1.93605 D39 2.27447 0.01016 0.00000 0.06377 0.06437 2.33884 D40 0.03766 0.00162 0.00000 0.04205 0.04257 0.08023 D41 1.99203 -0.00615 0.00000 -0.01841 -0.01886 1.97317 D42 -0.02277 -0.00123 0.00000 -0.01192 -0.01237 -0.03514 D43 -2.25958 -0.00978 0.00000 -0.03364 -0.03417 -2.29374 Item Value Threshold Converged? Maximum Force 0.081872 0.000450 NO RMS Force 0.015830 0.000300 NO Maximum Displacement 0.142726 0.001800 NO RMS Displacement 0.043181 0.001200 NO Predicted change in Energy=-1.002788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479607 -0.542852 1.550229 2 6 0 -0.938613 1.907370 -0.099280 3 6 0 -2.147855 1.055076 -0.209154 4 6 0 -2.448765 -0.005859 0.589922 5 1 0 -1.901583 -0.337322 2.535300 6 1 0 -0.280589 2.124285 -0.935265 7 1 0 -2.868870 1.354210 -0.971301 8 1 0 -3.449604 -0.437272 0.554870 9 6 0 -0.404921 1.485043 2.743463 10 6 0 -0.229034 2.555737 1.766607 11 1 0 -1.148490 1.656973 3.511167 12 1 0 0.526318 1.067474 3.108494 13 1 0 0.820009 2.788984 1.585477 14 1 0 -0.810728 3.455931 1.954681 15 1 0 -1.347960 -1.615501 1.654402 16 1 0 -1.552729 2.824107 -0.221579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.002856 0.000000 3 C 2.468878 1.483491 0.000000 4 C 1.466226 2.532983 1.361856 0.000000 5 H 1.091179 3.592626 3.087305 2.047870 0.000000 6 H 3.837831 1.085781 2.270932 3.400691 4.553236 7 H 3.447754 2.189132 1.090968 2.112746 4.011630 8 H 2.209700 3.497189 2.122589 1.090424 2.515643 9 C 2.586718 2.923076 3.455523 3.322322 2.367349 10 C 3.348433 2.098908 3.136478 3.587976 3.429009 11 H 2.965492 3.625199 3.898948 3.604080 2.344499 12 H 3.007503 3.625088 4.261238 4.043065 2.862990 13 H 4.048531 2.590058 3.877545 4.414426 4.252413 14 H 4.074462 2.575490 3.497742 4.065676 3.989467 15 H 1.085707 3.956461 3.353305 2.221674 1.648097 16 H 3.805399 1.110180 1.866494 3.077356 4.209122 6 7 8 9 10 6 H 0.000000 7 H 2.700651 0.000000 8 H 4.338748 2.424017 0.000000 9 C 3.735925 4.459555 4.213707 0.000000 10 C 2.736590 3.988552 4.560535 1.459990 0.000000 11 H 4.554381 4.810809 4.291931 1.082508 2.167179 12 H 4.256752 5.315473 4.959155 1.083891 2.141528 13 H 2.829714 4.712061 5.449814 2.131114 1.089817 14 H 3.225852 4.149042 4.907154 2.161309 1.088159 15 H 4.672436 4.245782 2.648415 3.418881 4.320163 16 H 1.617850 2.110665 3.851960 3.449932 2.403555 11 12 13 14 15 11 H 0.000000 12 H 1.820615 0.000000 13 H 2.977367 2.317203 0.000000 14 H 2.402702 2.970472 1.800120 0.000000 15 H 3.767818 3.581293 4.909615 5.108640 0.000000 16 H 3.931793 4.300882 2.982712 2.384507 4.824039 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 -0.935494 -1.407453 -0.403061 2 6 0 0.072207 1.421179 -0.380299 3 6 0 -1.241065 0.979290 0.149603 4 6 0 -1.675113 -0.309235 0.226780 5 1 0 -0.569049 -2.021743 0.420976 6 1 0 0.184100 2.188681 -1.140129 7 1 0 -1.877154 1.768310 0.553398 8 1 0 -2.565122 -0.541557 0.812385 9 6 0 1.565546 -1.036530 0.143129 10 6 0 1.840400 0.396661 0.098522 11 1 0 1.607034 -1.500141 1.120455 12 1 0 2.056299 -1.601520 -0.640942 13 1 0 2.528775 0.666175 -0.702230 14 1 0 2.137101 0.842177 1.045925 15 1 0 -1.464187 -2.179396 -0.953832 16 1 0 0.203311 2.115544 0.475954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3971534 2.8846314 1.8961366 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3242277422 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999319 0.004537 -0.002517 0.036529 Ang= 4.23 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) = 0.299872583613 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0142 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 -0.051198333 0.042085265 0.036244433 2 6 -0.048063148 0.047589646 0.034679397 3 6 0.033498602 -0.042273171 0.032889865 4 6 0.051521481 0.025372228 -0.016907651 5 1 -0.003866114 0.010213885 0.022038794 6 1 0.029398766 -0.026536965 0.003950723 7 1 -0.004094537 0.005957449 -0.005216865 8 1 -0.005122814 -0.006742560 0.002055403 9 6 -0.000035859 0.001733588 -0.046758053 10 6 -0.020739215 -0.058909421 -0.032671833 11 1 -0.015635451 -0.009675382 0.001425787 12 1 0.004926062 -0.017222722 -0.000931062 13 1 0.007883250 -0.000709072 -0.013748088 14 1 -0.012437530 0.004762525 -0.007939646 15 1 0.032856783 -0.007527356 -0.021662834 16 1 0.001108058 0.031882062 0.012551631 ------------------------------------------------------------------- Cartesian Forces: Max 0.058909421 RMS 0.026018814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075151040 RMS 0.013681005 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 --- -0.04194 -0.00480 -0.00142 0.00025 0.00405 Eigenvalues --- 0.01235 0.01504 0.01596 0.01651 0.01757 Eigenvalues --- 0.02301 0.03114 0.03522 0.03674 0.04071 Eigenvalues --- 0.04404 0.04811 0.05281 0.05601 0.06219 Eigenvalues --- 0.06693 0.07908 0.08405 0.09884 0.10551 Eigenvalues --- 0.11268 0.11815 0.13165 0.26420 0.27288 Eigenvalues --- 0.29416 0.35029 0.37529 0.38662 0.38859 Eigenvalues --- 0.40033 0.40782 0.41220 0.42262 0.43204 Eigenvalues --- 0.43336 0.59935 Eigenvectors required to have negative eigenvalues: R3 R7 D2 D1 D36 1 0.72172 0.40300 -0.18143 -0.17526 0.14304 R12 D35 A5 D39 A23 1 0.12581 0.12320 0.12279 0.11267 -0.10011 RFO step: Lambda0=5.091291452D-02 Lambda=-7.89004308D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.04453455 RMS(Int)= 0.00139794 Iteration 2 RMS(Cart)= 0.00143194 RMS(Int)= 0.00068831 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00068830 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77076 -0.02545 0.00000 -0.01906 -0.01906 2.75170 R2 2.06203 0.01840 0.00000 0.00298 0.00422 2.06625 R3 4.88819 -0.04555 0.00000 0.19943 0.19677 5.08496 R4 2.05169 0.00934 0.00000 0.00460 0.00460 2.05629 R5 2.80339 -0.02286 0.00000 -0.00925 -0.00892 2.79447 R6 2.05183 0.00947 0.00000 0.00602 0.00602 2.05785 R7 3.96636 -0.07515 0.00000 -0.15680 -0.15666 3.80970 R8 2.09794 0.02433 0.00000 0.01255 0.01255 2.11049 R9 2.57354 -0.02646 0.00000 -0.01007 -0.00978 2.56375 R10 2.06163 0.00798 0.00000 0.00703 0.00703 2.06866 R11 2.06060 0.00730 0.00000 0.00797 0.00797 2.06857 R12 4.47364 -0.01048 0.00000 0.02836 0.03045 4.50409 R13 2.75898 -0.02017 0.00000 -0.01799 -0.01823 2.74076 R14 2.04564 0.01021 0.00000 0.00386 0.00386 2.04951 R15 2.04826 0.01055 0.00000 0.00415 0.00415 2.05241 R16 2.05946 0.00972 0.00000 0.00770 0.00770 2.06715 R17 2.05632 0.00922 0.00000 0.00758 0.00758 2.06391 A1 1.84073 0.00218 0.00000 0.04998 0.04897 1.88970 A2 1.86463 -0.00669 0.00000 -0.06115 -0.06057 1.80406 A3 2.09998 0.00947 0.00000 -0.00085 -0.00100 2.09898 A4 1.71769 -0.00023 0.00000 0.03585 0.03637 1.75405 A5 2.31842 -0.00239 0.00000 0.06203 0.06160 2.38002 A6 2.15526 0.00667 0.00000 -0.00535 -0.00557 2.14969 A7 2.11635 -0.00191 0.00000 0.02285 0.02240 2.13875 A8 1.58615 0.02324 0.00000 0.03201 0.03191 1.61805 A9 2.00189 -0.00777 0.00000 -0.02370 -0.02396 1.97793 A10 1.65636 0.00869 0.00000 0.02309 0.02310 1.67945 A11 1.60066 -0.01337 0.00000 -0.01466 -0.01494 1.58572 A12 2.19472 0.00400 0.00000 0.02162 0.02201 2.21673 A13 2.01854 -0.00544 0.00000 -0.01704 -0.01724 2.00130 A14 2.06858 0.00144 0.00000 -0.00465 -0.00485 2.06374 A15 2.12182 0.00991 0.00000 0.01590 0.01606 2.13788 A16 2.07469 -0.00976 0.00000 -0.01073 -0.01081 2.06388 A17 2.08536 -0.00020 0.00000 -0.00493 -0.00503 2.08033 A18 1.89266 -0.00335 0.00000 -0.02068 -0.02070 1.87196 A19 1.73785 -0.00225 0.00000 -0.03203 -0.03267 1.70518 A20 1.78266 -0.00721 0.00000 -0.02377 -0.02263 1.76003 A21 2.19181 0.00169 0.00000 -0.00777 -0.00840 2.18341 A22 1.31849 -0.01067 0.00000 -0.00725 -0.00583 1.31266 A23 1.85066 -0.00512 0.00000 -0.05201 -0.05274 1.79791 A24 2.02727 0.00520 0.00000 0.02169 0.02083 2.04810 A25 1.98707 0.00406 0.00000 0.01996 0.01912 2.00619 A26 1.99600 0.00008 0.00000 0.01520 0.01391 2.00991 A27 1.90449 0.01205 0.00000 0.02762 0.02673 1.93122 A28 1.81706 -0.01034 0.00000 -0.01449 -0.01421 1.80285 A29 1.80131 -0.00952 0.00000 -0.02412 -0.02397 1.77734 A30 1.96505 0.00170 0.00000 0.00139 0.00157 1.96662 A31 2.01157 0.00130 0.00000 0.00227 0.00277 2.01433 A32 1.94576 0.00299 0.00000 0.00447 0.00406 1.94982 D1 1.98276 0.00242 0.00000 -0.09077 -0.09267 1.89009 D2 -1.10355 0.00346 0.00000 -0.09561 -0.09739 -1.20094 D3 0.77340 -0.01250 0.00000 -0.01216 -0.01140 0.76200 D4 -2.31292 -0.01147 0.00000 -0.01700 -0.01611 -2.32903 D5 -2.38512 0.00847 0.00000 -0.00990 -0.00942 -2.39454 D6 0.81175 0.00951 0.00000 -0.01474 -0.01413 0.79762 D7 -0.65733 0.00928 0.00000 -0.00433 -0.00406 -0.66139 D8 1.46904 0.01268 0.00000 -0.00414 -0.00409 1.46495 D9 -2.76066 0.00984 0.00000 -0.00574 -0.00575 -2.76640 D10 2.50418 -0.01556 0.00000 -0.00584 -0.00528 2.49891 D11 -1.65263 -0.01217 0.00000 -0.00565 -0.00531 -1.65794 D12 0.40086 -0.01501 0.00000 -0.00724 -0.00696 0.39390 D13 2.23822 -0.01648 0.00000 -0.05319 -0.05303 2.18519 D14 -0.96028 -0.01643 0.00000 -0.05482 -0.05480 -1.01509 D15 -0.74624 0.00849 0.00000 -0.00127 -0.00095 -0.74718 D16 2.33845 0.00854 0.00000 -0.00290 -0.00272 2.33572 D17 -2.36130 0.01009 0.00000 -0.00454 -0.00460 -2.36590 D18 0.72338 0.01014 0.00000 -0.00617 -0.00637 0.71701 D19 0.65624 -0.01270 0.00000 -0.02469 -0.02445 0.63179 D20 2.75796 -0.01043 0.00000 -0.01736 -0.01733 2.74063 D21 -1.49115 -0.01494 0.00000 -0.02766 -0.02727 -1.51842 D22 -2.34120 0.00902 0.00000 0.02181 0.02188 -2.31932 D23 -0.23947 0.01129 0.00000 0.02914 0.02899 -0.21048 D24 1.79460 0.00678 0.00000 0.01883 0.01905 1.81366 D25 2.26314 0.00628 0.00000 0.00505 0.00506 2.26820 D26 -1.91832 0.00855 0.00000 0.01239 0.01217 -1.90615 D27 0.11575 0.00404 0.00000 0.00208 0.00224 0.11799 D28 -0.15882 0.00334 0.00000 -0.02824 -0.02836 -0.18717 D29 2.92717 0.00200 0.00000 -0.02355 -0.02377 2.90340 D30 3.04116 0.00349 0.00000 -0.02624 -0.02620 3.01496 D31 -0.15604 0.00215 0.00000 -0.02155 -0.02161 -0.17765 D32 0.00197 0.00282 0.00000 0.02040 0.01937 0.02134 D33 -2.00633 0.00704 0.00000 0.02022 0.01918 -1.98715 D34 2.01825 -0.00010 0.00000 0.01034 0.00921 2.02745 D35 -0.35589 -0.00461 0.00000 0.06396 0.06519 -0.29069 D36 -2.36419 -0.00038 0.00000 0.06378 0.06500 -2.29919 D37 1.66039 -0.00753 0.00000 0.05390 0.05502 1.71542 D38 -1.93605 0.00497 0.00000 0.06183 0.06234 -1.87370 D39 2.33884 0.00919 0.00000 0.06165 0.06215 2.40099 D40 0.08023 0.00204 0.00000 0.05177 0.05218 0.13241 D41 1.97317 -0.00585 0.00000 -0.01057 -0.01091 1.96226 D42 -0.03514 -0.00163 0.00000 -0.01075 -0.01110 -0.04624 D43 -2.29374 -0.00877 0.00000 -0.02063 -0.02107 -2.31481 Item Value Threshold Converged? Maximum Force 0.075151 0.000450 NO RMS Force 0.013681 0.000300 NO Maximum Displacement 0.140059 0.001800 NO RMS Displacement 0.044880 0.001200 NO Predicted change in Energy=-1.152882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503297 -0.608128 1.534260 2 6 0 -0.937698 1.921829 -0.049184 3 6 0 -2.130826 1.057107 -0.173520 4 6 0 -2.444793 -0.016608 0.594034 5 1 0 -1.833924 -0.366698 2.548140 6 1 0 -0.253659 2.115445 -0.874082 7 1 0 -2.844656 1.371240 -0.941707 8 1 0 -3.456827 -0.430809 0.544396 9 6 0 -0.404127 1.530373 2.742268 10 6 0 -0.240515 2.558209 1.732176 11 1 0 -1.173250 1.685584 3.491008 12 1 0 0.522030 1.101588 3.113700 13 1 0 0.809880 2.783015 1.525470 14 1 0 -0.824953 3.467321 1.889617 15 1 0 -1.408970 -1.689617 1.608699 16 1 0 -1.537437 2.856532 -0.167239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.037743 0.000000 3 C 2.466437 1.478769 0.000000 4 C 1.456137 2.538228 1.356679 0.000000 5 H 1.093414 3.575845 3.085904 2.077078 0.000000 6 H 3.844419 1.088969 2.265971 3.391472 4.513300 7 H 3.442027 2.176289 1.094689 2.108201 4.027535 8 H 2.197169 3.497607 2.118390 1.094641 2.579324 9 C 2.690845 2.868822 3.421592 3.342511 2.383460 10 C 3.414598 2.016008 3.075429 3.575457 3.429260 11 H 3.032971 3.555876 3.839362 3.592595 2.353158 12 H 3.085403 3.578747 4.224386 4.049829 2.833062 13 H 4.104963 2.505036 3.809604 4.392990 4.237481 14 H 4.146772 2.481976 3.430885 4.054649 4.018877 15 H 1.088144 4.001651 3.352890 2.213918 1.677275 16 H 3.860069 1.116823 1.894751 3.107694 4.224973 6 7 8 9 10 6 H 0.000000 7 H 2.696605 0.000000 8 H 4.330794 2.414671 0.000000 9 C 3.666462 4.421897 4.242152 0.000000 10 C 2.643633 3.916643 4.548595 1.450346 0.000000 11 H 4.481567 4.747775 4.286767 1.084552 2.173697 12 H 4.187124 5.277651 4.978038 1.086086 2.147516 13 H 2.708250 4.629870 5.431019 2.126858 1.093890 14 H 3.129214 4.060683 4.892014 2.157748 1.092172 15 H 4.688011 4.234927 2.628889 3.558514 4.407330 16 H 1.642231 2.124785 3.872608 3.392392 2.319220 11 12 13 14 15 11 H 0.000000 12 H 1.832318 0.000000 13 H 3.000083 2.330778 0.000000 14 H 2.420816 2.984867 1.809297 0.000000 15 H 3.871774 3.712764 4.993462 5.197499 0.000000 16 H 3.858305 4.252739 2.894921 2.260831 4.882410 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 -1.108507 -1.356038 -0.401172 2 6 0 0.210826 1.380088 -0.372013 3 6 0 -1.133953 1.048758 0.146204 4 6 0 -1.695479 -0.183298 0.231664 5 1 0 -0.693347 -1.996426 0.381836 6 1 0 0.381077 2.104281 -1.167257 7 1 0 -1.693213 1.901657 0.543866 8 1 0 -2.598394 -0.317826 0.835722 9 6 0 1.512257 -1.120259 0.161546 10 6 0 1.845308 0.288812 0.077289 11 1 0 1.489830 -1.568747 1.148768 12 1 0 1.945158 -1.740673 -0.617727 13 1 0 2.530650 0.511740 -0.745635 14 1 0 2.172455 0.749789 1.011802 15 1 0 -1.740089 -2.069473 -0.926692 16 1 0 0.423154 2.077305 0.474213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493891 2.8700048 1.8990957 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.4975858505 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999274 0.004592 -0.002425 0.037743 Ang= 4.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.288350243978 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0137 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 -0.047334086 0.035071064 0.036572497 2 6 -0.040423695 0.051831681 0.035081835 3 6 0.027992802 -0.035295704 0.026721496 4 6 0.042590982 0.020307426 -0.013421014 5 1 -0.000408173 0.009616237 0.016630616 6 1 0.025020333 -0.025463819 0.004768730 7 1 -0.003210248 0.004852292 -0.004004222 8 1 -0.003679441 -0.006383332 0.000489292 9 6 0.001243963 0.000897140 -0.036534947 10 6 -0.019098936 -0.053485250 -0.036836858 11 1 -0.012952805 -0.009080635 0.000206621 12 1 0.003050979 -0.015144630 -0.000959653 13 1 0.006134745 -0.000351335 -0.011229671 14 1 -0.009769259 0.003834730 -0.005425842 15 1 0.029184390 -0.006124826 -0.020949892 16 1 0.001658450 0.024918963 0.008891012 ------------------------------------------------------------------- Cartesian Forces: Max 0.053485250 RMS 0.023284406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070170925 RMS 0.011886240 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 --- -0.04005 -0.00904 -0.00175 0.00015 0.00404 Eigenvalues --- 0.01230 0.01506 0.01572 0.01643 0.01752 Eigenvalues --- 0.02313 0.03135 0.03462 0.03663 0.04053 Eigenvalues --- 0.04391 0.04799 0.05291 0.05546 0.06208 Eigenvalues --- 0.06647 0.07777 0.08404 0.09892 0.10481 Eigenvalues --- 0.11144 0.11751 0.13078 0.26245 0.27267 Eigenvalues --- 0.29384 0.34726 0.37528 0.38662 0.38859 Eigenvalues --- 0.40028 0.40733 0.41168 0.42262 0.43188 Eigenvalues --- 0.43328 0.59858 Eigenvectors required to have negative eigenvalues: R3 R7 D2 D1 D36 1 -0.71134 -0.39702 0.20127 0.19015 -0.14333 D35 R12 A5 D39 A23 1 -0.12940 -0.12861 -0.12649 -0.10546 0.10467 RFO step: Lambda0=4.500438913D-02 Lambda=-7.05007513D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.04713703 RMS(Int)= 0.00189552 Iteration 2 RMS(Cart)= 0.00188080 RMS(Int)= 0.00108850 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00108849 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00108849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75170 -0.02000 0.00000 -0.01723 -0.01734 2.73436 R2 2.06625 0.01312 0.00000 0.00211 0.00431 2.07057 R3 5.08496 -0.03893 0.00000 0.19488 0.18997 5.27493 R4 2.05629 0.00718 0.00000 0.00436 0.00436 2.06065 R5 2.79447 -0.01811 0.00000 -0.00497 -0.00441 2.79006 R6 2.05785 0.00758 0.00000 0.00674 0.00674 2.06459 R7 3.80970 -0.07017 0.00000 -0.14889 -0.14840 3.66130 R8 2.11049 0.01903 0.00000 0.01216 0.01216 2.12265 R9 2.56375 -0.02049 0.00000 -0.00896 -0.00862 2.55513 R10 2.06866 0.00630 0.00000 0.00697 0.00697 2.07563 R11 2.06857 0.00579 0.00000 0.00786 0.00786 2.07643 R12 4.50409 -0.00945 0.00000 0.02640 0.03036 4.53444 R13 2.74076 -0.01457 0.00000 -0.01077 -0.01097 2.72979 R14 2.04951 0.00803 0.00000 0.00356 0.00356 2.05306 R15 2.05241 0.00825 0.00000 0.00361 0.00361 2.05602 R16 2.06715 0.00794 0.00000 0.00797 0.00797 2.07512 R17 2.06391 0.00764 0.00000 0.00870 0.00870 2.07261 A1 1.88970 0.00225 0.00000 0.05920 0.05730 1.94699 A2 1.80406 -0.00670 0.00000 -0.06961 -0.06862 1.73543 A3 2.09898 0.00776 0.00000 -0.00486 -0.00506 2.09391 A4 1.75405 -0.00071 0.00000 0.03848 0.03948 1.79354 A5 2.38002 -0.00073 0.00000 0.07455 0.07375 2.45377 A6 2.14969 0.00375 0.00000 -0.01074 -0.01089 2.13880 A7 2.13875 -0.00080 0.00000 0.01634 0.01540 2.15415 A8 1.61805 0.01903 0.00000 0.02781 0.02754 1.64559 A9 1.97793 -0.00661 0.00000 -0.01541 -0.01566 1.96227 A10 1.67945 0.00739 0.00000 0.02137 0.02157 1.70103 A11 1.58572 -0.00937 0.00000 0.00021 -0.00002 1.58570 A12 2.21673 0.00375 0.00000 0.02411 0.02437 2.24110 A13 2.00130 -0.00464 0.00000 -0.01681 -0.01696 1.98434 A14 2.06374 0.00090 0.00000 -0.00734 -0.00747 2.05627 A15 2.13788 0.00868 0.00000 0.01789 0.01775 2.15564 A16 2.06388 -0.00828 0.00000 -0.01134 -0.01129 2.05259 A17 2.08033 -0.00042 0.00000 -0.00598 -0.00598 2.07435 A18 1.87196 -0.00284 0.00000 -0.01755 -0.01729 1.85468 A19 1.70518 -0.00199 0.00000 -0.03301 -0.03414 1.67104 A20 1.76003 -0.00630 0.00000 -0.02448 -0.02340 1.73664 A21 2.18341 0.00160 0.00000 0.00327 0.00121 2.18462 A22 1.31266 -0.00896 0.00000 0.00190 0.00396 1.31662 A23 1.79791 -0.00473 0.00000 -0.07033 -0.07062 1.72729 A24 2.04810 0.00419 0.00000 0.01728 0.01647 2.06457 A25 2.00619 0.00338 0.00000 0.01896 0.01826 2.02445 A26 2.00991 -0.00022 0.00000 0.01430 0.01299 2.02290 A27 1.93122 0.01087 0.00000 0.02301 0.02176 1.95298 A28 1.80285 -0.00889 0.00000 -0.00783 -0.00729 1.79555 A29 1.77734 -0.00770 0.00000 -0.01634 -0.01603 1.76130 A30 1.96662 0.00143 0.00000 0.00032 0.00040 1.96702 A31 2.01433 0.00053 0.00000 -0.00426 -0.00371 2.01062 A32 1.94982 0.00225 0.00000 0.00418 0.00390 1.95372 D1 1.89009 0.00117 0.00000 -0.08534 -0.08860 1.80149 D2 -1.20094 0.00171 0.00000 -0.09830 -0.10127 -1.30220 D3 0.76200 -0.01128 0.00000 0.00380 0.00471 0.76671 D4 -2.32903 -0.01073 0.00000 -0.00916 -0.00795 -2.33698 D5 -2.39454 0.00689 0.00000 0.00917 0.00953 -2.38501 D6 0.79762 0.00743 0.00000 -0.00379 -0.00313 0.79449 D7 -0.66139 0.00873 0.00000 -0.02103 -0.02070 -0.68209 D8 1.46495 0.01147 0.00000 -0.02295 -0.02288 1.44207 D9 -2.76640 0.00907 0.00000 -0.02359 -0.02366 -2.79006 D10 2.49891 -0.01410 0.00000 -0.02623 -0.02559 2.47331 D11 -1.65794 -0.01137 0.00000 -0.02816 -0.02777 -1.68571 D12 0.39390 -0.01376 0.00000 -0.02879 -0.02855 0.36534 D13 2.18519 -0.01497 0.00000 -0.06283 -0.06243 2.12276 D14 -1.01509 -0.01478 0.00000 -0.06406 -0.06405 -1.07914 D15 -0.74718 0.00827 0.00000 -0.00076 -0.00052 -0.74771 D16 2.33572 0.00846 0.00000 -0.00199 -0.00215 2.33358 D17 -2.36590 0.00726 0.00000 -0.02012 -0.02002 -2.38592 D18 0.71701 0.00746 0.00000 -0.02135 -0.02164 0.69537 D19 0.63179 -0.01144 0.00000 -0.03214 -0.03182 0.59997 D20 2.74063 -0.00947 0.00000 -0.02480 -0.02468 2.71595 D21 -1.51842 -0.01294 0.00000 -0.02896 -0.02863 -1.54704 D22 -2.31932 0.00864 0.00000 0.02429 0.02444 -2.29489 D23 -0.21048 0.01061 0.00000 0.03164 0.03157 -0.17891 D24 1.81366 0.00714 0.00000 0.02748 0.02763 1.84128 D25 2.26820 0.00512 0.00000 0.00195 0.00212 2.27031 D26 -1.90615 0.00708 0.00000 0.00929 0.00925 -1.89690 D27 0.11799 0.00362 0.00000 0.00513 0.00531 0.12329 D28 -0.18717 0.00243 0.00000 -0.03701 -0.03749 -0.22467 D29 2.90340 0.00166 0.00000 -0.02407 -0.02482 2.87858 D30 3.01496 0.00238 0.00000 -0.03551 -0.03559 2.97936 D31 -0.17765 0.00162 0.00000 -0.02258 -0.02292 -0.20057 D32 0.02134 0.00233 0.00000 0.02969 0.02845 0.04979 D33 -1.98715 0.00559 0.00000 0.02456 0.02329 -1.96386 D34 2.02745 0.00043 0.00000 0.02219 0.02074 2.04819 D35 -0.29069 -0.00357 0.00000 0.08961 0.09140 -0.19929 D36 -2.29919 -0.00031 0.00000 0.08448 0.08624 -2.21295 D37 1.71542 -0.00547 0.00000 0.08212 0.08369 1.79910 D38 -1.87370 0.00453 0.00000 0.07311 0.07366 -1.80004 D39 2.40099 0.00780 0.00000 0.06798 0.06850 2.46949 D40 0.13241 0.00264 0.00000 0.06561 0.06595 0.19836 D41 1.96226 -0.00536 0.00000 -0.00123 -0.00158 1.96068 D42 -0.04624 -0.00210 0.00000 -0.00636 -0.00675 -0.05298 D43 -2.31481 -0.00726 0.00000 -0.00872 -0.00930 -2.32411 Item Value Threshold Converged? Maximum Force 0.070171 0.000450 NO RMS Force 0.011886 0.000300 NO Maximum Displacement 0.179614 0.001800 NO RMS Displacement 0.047514 0.001200 NO Predicted change in Energy=-1.095546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524054 -0.673669 1.517204 2 6 0 -0.934558 1.939050 -0.003397 3 6 0 -2.115114 1.061821 -0.132291 4 6 0 -2.441673 -0.021247 0.608348 5 1 0 -1.738876 -0.415652 2.560194 6 1 0 -0.226215 2.095011 -0.820441 7 1 0 -2.825604 1.388429 -0.903630 8 1 0 -3.466294 -0.413868 0.550404 9 6 0 -0.413666 1.576647 2.739858 10 6 0 -0.249830 2.563749 1.697989 11 1 0 -1.215360 1.715974 3.459727 12 1 0 0.502487 1.136483 3.128006 13 1 0 0.804732 2.773734 1.475174 14 1 0 -0.831704 3.483915 1.830808 15 1 0 -1.466772 -1.762253 1.545242 16 1 0 -1.520522 2.888258 -0.135159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079940 0.000000 3 C 2.466193 1.476434 0.000000 4 C 1.446962 2.547231 1.352117 0.000000 5 H 1.095696 3.572610 3.094181 2.111677 0.000000 6 H 3.848969 1.092536 2.260304 3.380568 4.474401 7 H 3.436090 2.165562 1.098377 2.102538 4.053857 8 H 2.185062 3.500372 2.114100 1.098799 2.650138 9 C 2.791374 2.815690 3.377752 3.348046 2.399524 10 C 3.483850 1.937477 3.014134 3.560014 3.440565 11 H 3.095010 3.481643 3.760328 3.556985 2.372142 12 H 3.158830 3.537640 4.181740 4.044391 2.784824 13 H 4.160481 2.430637 3.747011 4.370635 4.221302 14 H 4.226488 2.400311 3.371563 4.046303 4.069592 15 H 1.090450 4.047366 3.348112 2.204383 1.708069 16 H 3.926531 1.123260 1.920787 3.141105 4.269476 6 7 8 9 10 6 H 0.000000 7 H 2.694996 0.000000 8 H 4.321089 2.402701 0.000000 9 C 3.602717 4.373543 4.251400 0.000000 10 C 2.561790 3.845051 4.530872 1.444542 0.000000 11 H 4.409299 4.662516 4.250541 1.086433 2.180525 12 H 4.127956 5.233905 4.979844 1.087998 2.155926 13 H 2.606409 4.555998 5.409036 2.125309 1.098108 14 H 3.053652 3.980434 4.875778 2.153787 1.096778 15 H 4.691900 4.215471 2.608818 3.699242 4.496507 16 H 1.665558 2.131496 3.893593 3.348310 2.253974 11 12 13 14 15 11 H 0.000000 12 H 1.843054 0.000000 13 H 3.022926 2.346017 0.000000 14 H 2.434375 2.995534 1.818998 0.000000 15 H 3.978256 3.845230 5.073442 5.292176 0.000000 16 H 3.793492 4.220134 2.830741 2.166634 4.945088 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 -1.275360 -1.289432 -0.403471 2 6 0 0.340197 1.332520 -0.366427 3 6 0 -1.024782 1.101510 0.146726 4 6 0 -1.699684 -0.066199 0.242555 5 1 0 -0.811988 -1.981082 0.308889 6 1 0 0.547940 2.004839 -1.202170 7 1 0 -1.506812 2.005996 0.541677 8 1 0 -2.600690 -0.107897 0.870095 9 6 0 1.451754 -1.195130 0.184515 10 6 0 1.846202 0.188363 0.053895 11 1 0 1.362121 -1.612911 1.183395 12 1 0 1.824236 -1.871552 -0.581939 13 1 0 2.525533 0.357301 -0.792160 14 1 0 2.213399 0.658176 0.974419 15 1 0 -2.006640 -1.919813 -0.910353 16 1 0 0.622944 2.037144 0.461385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5110664 2.8481710 1.9031078 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6641465899 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 0.004068 -0.002906 0.036207 Ang= 4.19 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) = 0.277473207380 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0131 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 -0.042803088 0.028142182 0.037209667 2 6 -0.032541412 0.054351227 0.037067929 3 6 0.022997595 -0.027711564 0.021524909 4 6 0.034445110 0.015842780 -0.010027195 5 1 0.002464283 0.008737938 0.010664985 6 1 0.020585556 -0.024092605 0.005471418 7 1 -0.002408155 0.003790980 -0.002894176 8 1 -0.002208410 -0.006213955 -0.001170605 9 6 0.002252528 0.000505337 -0.027945315 10 6 -0.019104201 -0.050062471 -0.042221606 11 1 -0.010251268 -0.008230239 -0.000794392 12 1 0.001453910 -0.012888321 -0.000995343 13 1 0.004623708 0.000182031 -0.008504074 14 1 -0.006830347 0.003321688 -0.002786678 15 1 0.025192855 -0.004409008 -0.019910193 16 1 0.002131336 0.018734000 0.005310669 ------------------------------------------------------------------- Cartesian Forces: Max 0.054351227 RMS 0.021101839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066875068 RMS 0.010407181 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 --- -0.03531 -0.01298 -0.00161 0.00010 0.00402 Eigenvalues --- 0.01224 0.01504 0.01578 0.01656 0.01748 Eigenvalues --- 0.02319 0.03138 0.03387 0.03643 0.04013 Eigenvalues --- 0.04367 0.04770 0.05245 0.05455 0.06157 Eigenvalues --- 0.06568 0.07539 0.08384 0.09795 0.10344 Eigenvalues --- 0.10967 0.11656 0.12967 0.25997 0.27222 Eigenvalues --- 0.29339 0.34313 0.37527 0.38662 0.38858 Eigenvalues --- 0.40024 0.40662 0.41122 0.42263 0.43180 Eigenvalues --- 0.43321 0.59770 Eigenvectors required to have negative eigenvalues: R3 R7 D2 D1 R12 1 -0.68647 -0.42267 0.21359 0.20521 -0.13887 D36 D35 A5 A4 A23 1 -0.13711 -0.12313 -0.11798 -0.10375 0.10167 RFO step: Lambda0=4.249717659D-02 Lambda=-6.48568619D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.04456509 RMS(Int)= 0.00239963 Iteration 2 RMS(Cart)= 0.00240722 RMS(Int)= 0.00099859 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00099855 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00099855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73436 -0.01548 0.00000 -0.01684 -0.01722 2.71715 R2 2.07057 0.00775 0.00000 -0.01025 -0.00856 2.06201 R3 5.27493 -0.03318 0.00000 0.22223 0.21792 5.49285 R4 2.06065 0.00521 0.00000 0.00272 0.00272 2.06337 R5 2.79006 -0.01433 0.00000 -0.00831 -0.00793 2.78213 R6 2.06459 0.00582 0.00000 0.00637 0.00637 2.07097 R7 3.66130 -0.06688 0.00000 -0.12165 -0.12123 3.54007 R8 2.12265 0.01410 0.00000 0.00953 0.00953 2.13219 R9 2.55513 -0.01509 0.00000 -0.00901 -0.00900 2.54614 R10 2.07563 0.00472 0.00000 0.00627 0.00627 2.08190 R11 2.07643 0.00434 0.00000 0.00714 0.00714 2.08357 R12 4.53444 -0.00838 0.00000 0.04608 0.05007 4.58451 R13 2.72979 -0.01040 0.00000 -0.01266 -0.01252 2.71727 R14 2.05306 0.00598 0.00000 0.00289 0.00289 2.05596 R15 2.05602 0.00608 0.00000 0.00201 0.00201 2.05803 R16 2.07512 0.00620 0.00000 0.00753 0.00753 2.08265 R17 2.07261 0.00607 0.00000 0.00798 0.00798 2.08059 A1 1.94699 0.00182 0.00000 0.04612 0.04347 1.99046 A2 1.73543 -0.00680 0.00000 -0.05386 -0.05295 1.68249 A3 2.09391 0.00619 0.00000 -0.00602 -0.00621 2.08771 A4 1.79354 -0.00098 0.00000 0.05097 0.05177 1.84530 A5 2.45377 0.00082 0.00000 0.05990 0.05917 2.51294 A6 2.13880 0.00114 0.00000 -0.01591 -0.01613 2.12267 A7 2.15415 0.00011 0.00000 0.01855 0.01810 2.17225 A8 1.64559 0.01516 0.00000 0.02662 0.02612 1.67171 A9 1.96227 -0.00550 0.00000 -0.01545 -0.01614 1.94614 A10 1.70103 0.00632 0.00000 0.02294 0.02321 1.72424 A11 1.58570 -0.00586 0.00000 0.00101 0.00107 1.58677 A12 2.24110 0.00346 0.00000 0.02640 0.02668 2.26777 A13 1.98434 -0.00388 0.00000 -0.01616 -0.01628 1.96806 A14 2.05627 0.00044 0.00000 -0.01053 -0.01071 2.04556 A15 2.15564 0.00760 0.00000 0.02431 0.02434 2.17997 A16 2.05259 -0.00699 0.00000 -0.01609 -0.01612 2.03647 A17 2.07435 -0.00061 0.00000 -0.00804 -0.00807 2.06628 A18 1.85468 -0.00234 0.00000 -0.01696 -0.01758 1.83710 A19 1.67104 -0.00165 0.00000 -0.03870 -0.03897 1.63207 A20 1.73664 -0.00544 0.00000 -0.02352 -0.02218 1.71446 A21 2.18462 0.00142 0.00000 -0.02722 -0.02749 2.15713 A22 1.31662 -0.00716 0.00000 -0.00565 -0.00443 1.31219 A23 1.72729 -0.00432 0.00000 -0.04023 -0.04103 1.68626 A24 2.06457 0.00322 0.00000 0.01622 0.01555 2.08012 A25 2.02445 0.00274 0.00000 0.02179 0.02063 2.04508 A26 2.02290 -0.00040 0.00000 0.00940 0.00790 2.03081 A27 1.95298 0.00983 0.00000 0.02099 0.02034 1.97332 A28 1.79555 -0.00724 0.00000 -0.01605 -0.01566 1.77989 A29 1.76130 -0.00587 0.00000 -0.00914 -0.00910 1.75220 A30 1.96702 0.00085 0.00000 -0.00180 -0.00202 1.96500 A31 2.01062 -0.00026 0.00000 -0.00128 -0.00066 2.00996 A32 1.95372 0.00166 0.00000 0.00585 0.00566 1.95938 D1 1.80149 -0.00026 0.00000 -0.12793 -0.13124 1.67025 D2 -1.30220 -0.00015 0.00000 -0.13329 -0.13596 -1.43817 D3 0.76671 -0.01006 0.00000 -0.02216 -0.02121 0.74550 D4 -2.33698 -0.00995 0.00000 -0.02752 -0.02593 -2.36291 D5 -2.38501 0.00489 0.00000 -0.02002 -0.01978 -2.40479 D6 0.79449 0.00501 0.00000 -0.02538 -0.02450 0.76999 D7 -0.68209 0.00803 0.00000 0.04592 0.04514 -0.63695 D8 1.44207 0.01016 0.00000 0.04276 0.04225 1.48432 D9 -2.79006 0.00825 0.00000 0.03843 0.03807 -2.75200 D10 2.47331 -0.01241 0.00000 0.04405 0.04419 2.51750 D11 -1.68571 -0.01029 0.00000 0.04088 0.04129 -1.64442 D12 0.36534 -0.01219 0.00000 0.03655 0.03711 0.40246 D13 2.12276 -0.01329 0.00000 -0.06238 -0.06146 2.06131 D14 -1.07914 -0.01296 0.00000 -0.06882 -0.06831 -1.14744 D15 -0.74771 0.00773 0.00000 0.00086 0.00171 -0.74600 D16 2.33358 0.00806 0.00000 -0.00558 -0.00514 2.32844 D17 -2.38592 0.00467 0.00000 -0.02031 -0.01996 -2.40588 D18 0.69537 0.00500 0.00000 -0.02676 -0.02681 0.66856 D19 0.59997 -0.01007 0.00000 0.01338 0.01409 0.61406 D20 2.71595 -0.00844 0.00000 0.01220 0.01235 2.72829 D21 -1.54704 -0.01104 0.00000 0.01011 0.01043 -1.53662 D22 -2.29489 0.00822 0.00000 0.07164 0.07236 -2.22253 D23 -0.17891 0.00985 0.00000 0.07045 0.07061 -0.10830 D24 1.84128 0.00725 0.00000 0.06837 0.06869 1.90997 D25 2.27031 0.00424 0.00000 0.04752 0.04811 2.31842 D26 -1.89690 0.00588 0.00000 0.04633 0.04637 -1.85053 D27 0.12329 0.00328 0.00000 0.04425 0.04445 0.16774 D28 -0.22467 0.00159 0.00000 -0.03271 -0.03239 -0.25706 D29 2.87858 0.00134 0.00000 -0.02744 -0.02775 2.85083 D30 2.97936 0.00136 0.00000 -0.02594 -0.02520 2.95416 D31 -0.20057 0.00112 0.00000 -0.02067 -0.02055 -0.22113 D32 0.04979 0.00203 0.00000 -0.02906 -0.02984 0.01995 D33 -1.96386 0.00418 0.00000 -0.02139 -0.02203 -1.98590 D34 2.04819 0.00119 0.00000 -0.02694 -0.02768 2.02051 D35 -0.19929 -0.00243 0.00000 0.01068 0.01159 -0.18770 D36 -2.21295 -0.00028 0.00000 0.01835 0.01940 -2.19355 D37 1.79910 -0.00327 0.00000 0.01279 0.01375 1.81285 D38 -1.80004 0.00408 0.00000 0.02182 0.02221 -1.77783 D39 2.46949 0.00623 0.00000 0.02949 0.03002 2.49951 D40 0.19836 0.00324 0.00000 0.02394 0.02437 0.22273 D41 1.96068 -0.00469 0.00000 -0.05759 -0.05805 1.90263 D42 -0.05298 -0.00254 0.00000 -0.04992 -0.05024 -0.10322 D43 -2.32411 -0.00553 0.00000 -0.05548 -0.05589 -2.38000 Item Value Threshold Converged? Maximum Force 0.066875 0.000450 NO RMS Force 0.010407 0.000300 NO Maximum Displacement 0.193061 0.001800 NO RMS Displacement 0.045954 0.001200 NO Predicted change in Energy=-8.498425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567874 -0.737015 1.510073 2 6 0 -0.929360 1.951602 0.041190 3 6 0 -2.090704 1.058361 -0.103332 4 6 0 -2.438705 -0.030148 0.610400 5 1 0 -1.667874 -0.435828 2.554070 6 1 0 -0.188175 2.064281 -0.758162 7 1 0 -2.790481 1.392271 -0.885986 8 1 0 -3.474474 -0.399750 0.531328 9 6 0 -0.391975 1.619111 2.740834 10 6 0 -0.274048 2.581673 1.679153 11 1 0 -1.196692 1.724432 3.465406 12 1 0 0.528209 1.162970 3.103122 13 1 0 0.774789 2.813069 1.432163 14 1 0 -0.884101 3.490078 1.800961 15 1 0 -1.568936 -1.828890 1.515618 16 1 0 -1.502622 2.910166 -0.118802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.129534 0.000000 3 C 2.469778 1.472238 0.000000 4 C 1.437852 2.555280 1.347357 0.000000 5 H 1.091167 3.543980 3.077853 2.129932 0.000000 6 H 3.859497 1.095908 2.249509 3.365186 4.405784 7 H 3.430703 2.153202 1.101694 2.094324 4.054156 8 H 2.169518 3.499528 2.108009 1.102577 2.712304 9 C 2.906690 2.772618 3.359971 3.383476 2.426020 10 C 3.565987 1.873325 2.966137 3.556624 3.437083 11 H 3.165411 3.442140 3.738823 3.573822 2.391499 12 H 3.246739 3.481649 4.141376 4.054598 2.771352 13 H 4.254086 2.362426 3.694292 4.368721 4.216706 14 H 4.291909 2.337894 3.315941 4.028178 4.073599 15 H 1.091889 4.107933 3.351039 2.193488 1.740343 16 H 3.994925 1.128305 1.943003 3.170715 4.285701 6 7 8 9 10 6 H 0.000000 7 H 2.690712 0.000000 8 H 4.305112 2.384946 0.000000 9 C 3.533084 4.354092 4.296454 0.000000 10 C 2.493104 3.785109 4.522069 1.437915 0.000000 11 H 4.355586 4.645977 4.278931 1.087965 2.185597 12 H 4.029278 5.194157 5.007762 1.089062 2.164260 13 H 2.507091 4.483708 5.402772 2.121201 1.102092 14 H 3.011033 3.905734 4.842805 2.150829 1.101001 15 H 4.715226 4.199494 2.577274 3.843840 4.599624 16 H 1.688808 2.133345 3.907226 3.328344 2.202258 11 12 13 14 15 11 H 0.000000 12 H 1.849804 0.000000 13 H 3.034130 2.361299 0.000000 14 H 2.446548 3.017561 1.829281 0.000000 15 H 4.070177 3.983643 5.200750 5.370460 0.000000 16 H 3.787625 4.190198 2.757085 2.098655 5.013420 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 -1.418516 -1.239341 -0.384746 2 6 0 0.432652 1.283865 -0.360413 3 6 0 -0.944916 1.128198 0.135126 4 6 0 -1.704021 0.020616 0.246454 5 1 0 -0.888068 -1.946810 0.254596 6 1 0 0.661268 1.897583 -1.239105 7 1 0 -1.369132 2.070073 0.518066 8 1 0 -2.597886 0.060286 0.890741 9 6 0 1.433034 -1.245167 0.178705 10 6 0 1.845893 0.126686 0.055561 11 1 0 1.304095 -1.673357 1.170519 12 1 0 1.745849 -1.931179 -0.607163 13 1 0 2.530910 0.288064 -0.792564 14 1 0 2.215005 0.589601 0.983822 15 1 0 -2.228680 -1.807456 -0.846374 16 1 0 0.761881 2.004048 0.443338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940977 2.7945138 1.8889003 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.7227971959 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 0.003112 -0.003014 0.025215 Ang= 2.93 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) = 0.269176663774 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0127 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 -0.037692097 0.021667674 0.031949008 2 6 -0.023469489 0.056368808 0.037896469 3 6 0.016874555 -0.019920756 0.017511226 4 6 0.026412905 0.010696302 -0.005757027 5 1 0.005653393 0.008691200 0.009304426 6 1 0.016439366 -0.022069428 0.005632534 7 1 -0.001609468 0.002577544 -0.002630472 8 1 -0.000934667 -0.006666876 -0.003502167 9 6 0.001248061 -0.000156416 -0.019094805 10 6 -0.018027901 -0.047229958 -0.047815975 11 1 -0.007997099 -0.007178849 -0.001266083 12 1 0.000642159 -0.010719948 -0.001322767 13 1 0.003598735 0.001399007 -0.005880239 14 1 -0.004251062 0.002820547 -0.000051987 15 1 0.020809309 -0.003955226 -0.017359713 16 1 0.002303301 0.013676375 0.002387572 ------------------------------------------------------------------- Cartesian Forces: Max 0.056368808 RMS 0.019056713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063342868 RMS 0.009078495 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 --- -0.03380 -0.01472 -0.00133 0.00027 0.00400 Eigenvalues --- 0.01218 0.01527 0.01569 0.01698 0.01743 Eigenvalues --- 0.02355 0.03131 0.03285 0.03622 0.03993 Eigenvalues --- 0.04340 0.04728 0.05210 0.05375 0.06101 Eigenvalues --- 0.06501 0.07320 0.08390 0.09607 0.10232 Eigenvalues --- 0.10820 0.11575 0.12883 0.25698 0.27193 Eigenvalues --- 0.29370 0.33995 0.37526 0.38662 0.38857 Eigenvalues --- 0.40019 0.40583 0.41089 0.42263 0.43179 Eigenvalues --- 0.43314 0.59785 Eigenvectors required to have negative eigenvalues: R3 R7 D2 D1 D36 1 0.65753 0.42521 -0.24120 -0.22331 0.14408 R12 D35 A5 A23 D10 1 0.14232 0.13833 0.11647 -0.11386 0.11028 RFO step: Lambda0=3.623928336D-02 Lambda=-6.22474583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.05279810 RMS(Int)= 0.00311094 Iteration 2 RMS(Cart)= 0.00273880 RMS(Int)= 0.00198597 Iteration 3 RMS(Cart)= 0.00001460 RMS(Int)= 0.00198593 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00198593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71715 -0.01093 0.00000 -0.01335 -0.01366 2.70349 R2 2.06201 0.00684 0.00000 0.00624 0.01091 2.07292 R3 5.49285 -0.02690 0.00000 0.19023 0.18041 5.67326 R4 2.06337 0.00385 0.00000 0.00304 0.00304 2.06641 R5 2.78213 -0.00876 0.00000 0.00800 0.00907 2.79120 R6 2.07097 0.00474 0.00000 0.00745 0.00745 2.07842 R7 3.54007 -0.06334 0.00000 -0.13796 -0.13682 3.40325 R8 2.13219 0.01011 0.00000 0.00873 0.00873 2.14092 R9 2.54614 -0.00849 0.00000 -0.00091 -0.00041 2.54572 R10 2.08190 0.00367 0.00000 0.00548 0.00548 2.08738 R11 2.08357 0.00336 0.00000 0.00618 0.00618 2.08975 R12 4.58451 -0.00780 0.00000 0.03373 0.04215 4.62666 R13 2.71727 -0.00549 0.00000 0.00041 0.00034 2.71760 R14 2.05596 0.00438 0.00000 0.00183 0.00183 2.05779 R15 2.05803 0.00459 0.00000 0.00187 0.00187 2.05989 R16 2.08265 0.00504 0.00000 0.00766 0.00766 2.09031 R17 2.08059 0.00468 0.00000 0.00869 0.00869 2.08928 A1 1.99046 0.00292 0.00000 0.06781 0.06220 2.05266 A2 1.68249 -0.00678 0.00000 -0.07430 -0.07207 1.61042 A3 2.08771 0.00465 0.00000 -0.01117 -0.01128 2.07642 A4 1.84530 -0.00173 0.00000 0.03917 0.04174 1.88704 A5 2.51294 0.00228 0.00000 0.08534 0.08315 2.59609 A6 2.12267 -0.00094 0.00000 -0.02100 -0.02084 2.10183 A7 2.17225 0.00038 0.00000 0.00704 0.00619 2.17844 A8 1.67171 0.01175 0.00000 0.01634 0.01620 1.68791 A9 1.94614 -0.00406 0.00000 0.00193 0.00181 1.94794 A10 1.72424 0.00530 0.00000 0.01499 0.01511 1.73935 A11 1.58677 -0.00294 0.00000 0.00845 0.00840 1.59517 A12 2.26777 0.00327 0.00000 0.02666 0.02633 2.29411 A13 1.96806 -0.00322 0.00000 -0.01542 -0.01529 1.95277 A14 2.04556 -0.00001 0.00000 -0.01113 -0.01097 2.03459 A15 2.17997 0.00631 0.00000 0.01664 0.01553 2.19550 A16 2.03647 -0.00556 0.00000 -0.00884 -0.00838 2.02809 A17 2.06628 -0.00074 0.00000 -0.00720 -0.00675 2.05953 A18 1.83710 -0.00179 0.00000 -0.01122 -0.01048 1.82661 A19 1.63207 -0.00150 0.00000 -0.03723 -0.03876 1.59331 A20 1.71446 -0.00423 0.00000 -0.01871 -0.01833 1.69613 A21 2.15713 0.00216 0.00000 0.00839 0.00335 2.16048 A22 1.31219 -0.00580 0.00000 0.01922 0.02215 1.33434 A23 1.68626 -0.00423 0.00000 -0.08539 -0.08440 1.60185 A24 2.08012 0.00250 0.00000 0.00917 0.00855 2.08867 A25 2.04508 0.00170 0.00000 0.01448 0.01417 2.05925 A26 2.03081 -0.00033 0.00000 0.01152 0.01028 2.04108 A27 1.97332 0.00900 0.00000 0.01217 0.01040 1.98373 A28 1.77989 -0.00570 0.00000 0.00682 0.00762 1.78751 A29 1.75220 -0.00395 0.00000 -0.00169 -0.00114 1.75106 A30 1.96500 0.00029 0.00000 -0.00367 -0.00362 1.96138 A31 2.00996 -0.00128 0.00000 -0.01267 -0.01214 1.99783 A32 1.95938 0.00114 0.00000 0.00243 0.00212 1.96149 D1 1.67025 -0.00213 0.00000 -0.10822 -0.11362 1.55663 D2 -1.43817 -0.00261 0.00000 -0.12968 -0.13445 -1.57261 D3 0.74550 -0.00898 0.00000 0.01958 0.02025 0.76575 D4 -2.36291 -0.00946 0.00000 -0.00188 -0.00058 -2.36349 D5 -2.40479 0.00283 0.00000 0.01033 0.01149 -2.39330 D6 0.76999 0.00235 0.00000 -0.01113 -0.00934 0.76064 D7 -0.63695 0.00671 0.00000 -0.03240 -0.03272 -0.66967 D8 1.48432 0.00841 0.00000 -0.03866 -0.03902 1.44530 D9 -2.75200 0.00718 0.00000 -0.03682 -0.03746 -2.78946 D10 2.51750 -0.01074 0.00000 -0.01714 -0.01614 2.50136 D11 -1.64442 -0.00904 0.00000 -0.02339 -0.02244 -1.66686 D12 0.40246 -0.01028 0.00000 -0.02156 -0.02089 0.38157 D13 2.06131 -0.01138 0.00000 -0.05825 -0.05760 2.00370 D14 -1.14744 -0.01068 0.00000 -0.05704 -0.05694 -1.20438 D15 -0.74600 0.00717 0.00000 -0.01198 -0.01176 -0.75776 D16 2.32844 0.00787 0.00000 -0.01077 -0.01109 2.31734 D17 -2.40588 0.00250 0.00000 -0.03487 -0.03461 -2.44049 D18 0.66856 0.00320 0.00000 -0.03366 -0.03395 0.63461 D19 0.61406 -0.00875 0.00000 -0.02280 -0.02257 0.59150 D20 2.72829 -0.00742 0.00000 -0.01679 -0.01671 2.71158 D21 -1.53662 -0.00922 0.00000 -0.01266 -0.01248 -1.54910 D22 -2.22253 0.00775 0.00000 0.02345 0.02375 -2.19878 D23 -0.10830 0.00908 0.00000 0.02946 0.02960 -0.07870 D24 1.90997 0.00728 0.00000 0.03359 0.03383 1.94380 D25 2.31842 0.00356 0.00000 0.00372 0.00387 2.32229 D26 -1.85053 0.00489 0.00000 0.00974 0.00972 -1.84081 D27 0.16774 0.00309 0.00000 0.01386 0.01395 0.18169 D28 -0.25706 0.00101 0.00000 -0.04367 -0.04415 -0.30121 D29 2.85083 0.00142 0.00000 -0.02189 -0.02301 2.82783 D30 2.95416 0.00037 0.00000 -0.04487 -0.04479 2.90937 D31 -0.22113 0.00078 0.00000 -0.02309 -0.02365 -0.24477 D32 0.01995 0.00135 0.00000 0.02570 0.02469 0.04464 D33 -1.98590 0.00249 0.00000 0.01148 0.01052 -1.97537 D34 2.02051 0.00176 0.00000 0.02351 0.02222 2.04273 D35 -0.18770 -0.00149 0.00000 0.11091 0.11247 -0.07523 D36 -2.19355 -0.00035 0.00000 0.09669 0.09831 -2.09524 D37 1.81285 -0.00109 0.00000 0.10873 0.11001 1.92286 D38 -1.77783 0.00330 0.00000 0.07437 0.07495 -1.70288 D39 2.49951 0.00443 0.00000 0.06015 0.06079 2.56030 D40 0.22273 0.00370 0.00000 0.07218 0.07249 0.29522 D41 1.90263 -0.00413 0.00000 0.00254 0.00213 1.90476 D42 -0.10322 -0.00299 0.00000 -0.01168 -0.01204 -0.11526 D43 -2.38000 -0.00372 0.00000 0.00035 -0.00034 -2.38034 Item Value Threshold Converged? Maximum Force 0.063343 0.000450 NO RMS Force 0.009078 0.000300 NO Maximum Displacement 0.261833 0.001800 NO RMS Displacement 0.053090 0.001200 NO Predicted change in Energy=-9.443289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590616 -0.801259 1.492355 2 6 0 -0.916604 1.967854 0.081310 3 6 0 -2.076555 1.063965 -0.057034 4 6 0 -2.440674 -0.031939 0.636647 5 1 0 -1.529318 -0.505820 2.546981 6 1 0 -0.162203 2.032014 -0.716462 7 1 0 -2.775842 1.408314 -0.839693 8 1 0 -3.489630 -0.372667 0.556053 9 6 0 -0.410378 1.663734 2.734856 10 6 0 -0.282157 2.594370 1.646009 11 1 0 -1.251088 1.749992 3.421547 12 1 0 0.497440 1.200272 3.121220 13 1 0 0.774109 2.815303 1.403010 14 1 0 -0.890192 3.511482 1.753484 15 1 0 -1.641639 -1.892636 1.447332 16 1 0 -1.477675 2.933403 -0.109577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.180146 0.000000 3 C 2.473016 1.477038 0.000000 4 C 1.430625 2.574950 1.347139 0.000000 5 H 1.096940 3.545986 3.089431 2.168988 0.000000 6 H 3.866093 1.099853 2.244261 3.358904 4.354269 7 H 3.424241 2.148976 1.104596 2.089557 4.085008 8 H 2.160234 3.510539 2.106316 1.105848 2.797204 9 C 3.002159 2.718466 3.306133 3.376372 2.448323 10 C 3.642248 1.800925 2.909014 3.546197 3.460973 11 H 3.216511 3.364004 3.640406 3.513696 2.435357 12 H 3.319533 3.439441 4.092105 4.040292 2.710765 13 H 4.321971 2.307287 3.650370 4.362217 4.200512 14 H 4.377044 2.275884 3.267380 4.025811 4.144494 15 H 1.093497 4.158736 3.345708 2.181252 1.773444 16 H 4.065298 1.132927 1.963725 3.205850 4.346058 6 7 8 9 10 6 H 0.000000 7 H 2.689851 0.000000 8 H 4.298087 2.372655 0.000000 9 C 3.479772 4.293956 4.286713 0.000000 10 C 2.431441 3.715362 4.503243 1.438092 0.000000 11 H 4.288161 4.538698 4.210440 1.088934 2.191879 12 H 3.981799 5.142615 4.995092 1.090049 2.174287 13 H 2.445891 4.428486 5.390730 2.122012 1.106146 14 H 2.969751 3.834522 4.824679 2.146504 1.105600 15 H 4.719493 4.172909 2.553381 3.977624 4.692642 16 H 1.706247 2.131714 3.926974 3.292716 2.150882 11 12 13 14 15 11 H 0.000000 12 H 1.857347 0.000000 13 H 3.051361 2.374261 0.000000 14 H 2.452657 3.022898 1.837769 0.000000 15 H 4.161586 4.116265 5.291739 5.464695 0.000000 16 H 3.731037 4.164477 2.715216 2.037230 5.073609 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 -1.563413 -1.159105 -0.389038 2 6 0 0.538188 1.227513 -0.363383 3 6 0 -0.848648 1.148787 0.138742 4 6 0 -1.693990 0.107335 0.263472 5 1 0 -0.984739 -1.937606 0.123163 6 1 0 0.768219 1.793945 -1.277669 7 1 0 -1.203550 2.121964 0.522283 8 1 0 -2.564825 0.223028 0.935156 9 6 0 1.376539 -1.295569 0.203434 10 6 0 1.844502 0.053910 0.036028 11 1 0 1.182138 -1.678480 1.204117 12 1 0 1.636249 -2.025815 -0.563050 13 1 0 2.529658 0.158159 -0.826092 14 1 0 2.250974 0.514936 0.955042 15 1 0 -2.452314 -1.625779 -0.822401 16 1 0 0.919117 1.958420 0.413915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6914055 2.7507373 1.8899144 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8440877276 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999552 0.003207 -0.002805 0.029632 Ang= 3.43 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) = 0.260056641497 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0123 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 -0.033697049 0.017616191 0.033308341 2 6 -0.019094172 0.054982011 0.040127586 3 6 0.014369514 -0.012426169 0.016134347 4 6 0.022766169 0.008689714 -0.002467457 5 1 0.007685093 0.007272466 0.000505066 6 1 0.012736055 -0.020467726 0.005628185 7 1 -0.000807403 0.001659481 -0.001901836 8 1 0.000622383 -0.007077870 -0.005696593 9 6 0.001126585 -0.000390025 -0.013908008 10 6 -0.018924926 -0.047282092 -0.052202062 11 1 -0.005838358 -0.006070501 -0.001571073 12 1 -0.000192505 -0.008682567 -0.001298885 13 1 0.002659452 0.002207876 -0.003450448 14 1 -0.001550792 0.003182334 0.002511226 15 1 0.016093054 -0.002645678 -0.014845737 16 1 0.002046902 0.009432556 -0.000872653 ------------------------------------------------------------------- Cartesian Forces: Max 0.054982011 RMS 0.018186736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061010164 RMS 0.008293733 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 --- -0.02962 -0.01612 -0.00093 0.00055 0.00427 Eigenvalues --- 0.01205 0.01527 0.01550 0.01649 0.01736 Eigenvalues --- 0.02358 0.03024 0.03197 0.03595 0.03921 Eigenvalues --- 0.04311 0.04677 0.05145 0.05221 0.06006 Eigenvalues --- 0.06447 0.06940 0.08408 0.09190 0.10138 Eigenvalues --- 0.10657 0.11520 0.12761 0.25327 0.27157 Eigenvalues --- 0.29396 0.33474 0.37525 0.38662 0.38856 Eigenvalues --- 0.40015 0.40491 0.41066 0.42263 0.43178 Eigenvalues --- 0.43316 0.59674 Eigenvectors required to have negative eigenvalues: R3 R7 D2 D1 R12 1 0.59608 0.52674 -0.23614 -0.22842 0.16607 D10 D36 D11 D35 D12 1 0.13367 0.13357 0.11502 0.11494 0.10942 RFO step: Lambda0=3.726295614D-02 Lambda=-5.79978921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.04963323 RMS(Int)= 0.00368827 Iteration 2 RMS(Cart)= 0.00328787 RMS(Int)= 0.00199550 Iteration 3 RMS(Cart)= 0.00001845 RMS(Int)= 0.00199543 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00199543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70349 -0.01008 0.00000 -0.02108 -0.02170 2.68179 R2 2.07292 -0.00027 0.00000 -0.01375 -0.00931 2.06361 R3 5.67326 -0.02368 0.00000 0.23000 0.22042 5.89368 R4 2.06641 0.00250 0.00000 0.00186 0.00186 2.06827 R5 2.79120 -0.00939 0.00000 -0.00608 -0.00521 2.78598 R6 2.07842 0.00346 0.00000 0.00723 0.00723 2.08565 R7 3.40325 -0.06101 0.00000 -0.07717 -0.07616 3.32710 R8 2.14092 0.00717 0.00000 0.00761 0.00761 2.14853 R9 2.54572 -0.00630 0.00000 -0.00150 -0.00135 2.54438 R10 2.08738 0.00238 0.00000 0.00528 0.00528 2.09267 R11 2.08975 0.00201 0.00000 0.00548 0.00548 2.09523 R12 4.62666 -0.00658 0.00000 0.06597 0.07491 4.70157 R13 2.71760 -0.00370 0.00000 -0.00582 -0.00555 2.71205 R14 2.05779 0.00304 0.00000 0.00156 0.00156 2.05934 R15 2.05989 0.00307 0.00000 0.00032 0.00032 2.06021 R16 2.09031 0.00374 0.00000 0.00711 0.00711 2.09742 R17 2.08928 0.00374 0.00000 0.00817 0.00817 2.09745 A1 2.05266 0.00183 0.00000 0.05283 0.04510 2.09776 A2 1.61042 -0.00715 0.00000 -0.05594 -0.05320 1.55721 A3 2.07642 0.00355 0.00000 -0.01199 -0.01234 2.06409 A4 1.88704 -0.00119 0.00000 0.05601 0.05826 1.94531 A5 2.59609 0.00385 0.00000 0.06751 0.06493 2.66102 A6 2.10183 -0.00267 0.00000 -0.02085 -0.02087 2.08096 A7 2.17844 0.00093 0.00000 0.00626 0.00611 2.18455 A8 1.68791 0.00844 0.00000 0.01586 0.01556 1.70347 A9 1.94794 -0.00293 0.00000 0.00139 0.00077 1.94871 A10 1.73935 0.00435 0.00000 0.01517 0.01530 1.75465 A11 1.59517 0.00011 0.00000 0.00736 0.00764 1.60280 A12 2.29411 0.00340 0.00000 0.03148 0.03090 2.32500 A13 1.95277 -0.00290 0.00000 -0.01529 -0.01498 1.93779 A14 2.03459 -0.00044 0.00000 -0.01621 -0.01596 2.01863 A15 2.19550 0.00615 0.00000 0.02759 0.02619 2.22169 A16 2.02809 -0.00501 0.00000 -0.01530 -0.01466 2.01343 A17 2.05953 -0.00113 0.00000 -0.01211 -0.01147 2.04806 A18 1.82661 -0.00151 0.00000 -0.01131 -0.01213 1.81448 A19 1.59331 -0.00117 0.00000 -0.04578 -0.04566 1.54765 A20 1.69613 -0.00354 0.00000 -0.01809 -0.01747 1.67865 A21 2.16048 0.00115 0.00000 -0.02679 -0.02891 2.13157 A22 1.33434 -0.00368 0.00000 0.01038 0.01163 1.34597 A23 1.60185 -0.00385 0.00000 -0.05331 -0.05293 1.54892 A24 2.08867 0.00153 0.00000 0.00745 0.00680 2.09547 A25 2.05925 0.00165 0.00000 0.02042 0.01960 2.07885 A26 2.04108 -0.00041 0.00000 0.00588 0.00441 2.04549 A27 1.98373 0.00781 0.00000 0.01052 0.00946 1.99318 A28 1.78751 -0.00388 0.00000 -0.00397 -0.00345 1.78406 A29 1.75106 -0.00208 0.00000 0.00309 0.00339 1.75445 A30 1.96138 -0.00033 0.00000 -0.00360 -0.00377 1.95761 A31 1.99783 -0.00214 0.00000 -0.00855 -0.00800 1.98983 A32 1.96149 0.00066 0.00000 0.00437 0.00420 1.96569 D1 1.55663 -0.00400 0.00000 -0.16861 -0.17406 1.38257 D2 -1.57261 -0.00510 0.00000 -0.18623 -0.19081 -1.76342 D3 0.76575 -0.00790 0.00000 -0.00862 -0.00763 0.75812 D4 -2.36349 -0.00900 0.00000 -0.02624 -0.02438 -2.38788 D5 -2.39330 0.00075 0.00000 -0.02184 -0.02025 -2.41355 D6 0.76064 -0.00034 0.00000 -0.03946 -0.03701 0.72364 D7 -0.66967 0.00628 0.00000 0.04686 0.04520 -0.62447 D8 1.44530 0.00723 0.00000 0.03797 0.03687 1.48217 D9 -2.78946 0.00632 0.00000 0.03526 0.03426 -2.75520 D10 2.50136 -0.00819 0.00000 0.07263 0.07310 2.57446 D11 -1.66686 -0.00724 0.00000 0.06374 0.06477 -1.60209 D12 0.38157 -0.00815 0.00000 0.06102 0.06215 0.44372 D13 2.00370 -0.00983 0.00000 -0.04892 -0.04799 1.95571 D14 -1.20438 -0.00877 0.00000 -0.05033 -0.04978 -1.25416 D15 -0.75776 0.00636 0.00000 -0.00492 -0.00413 -0.76189 D16 2.31734 0.00742 0.00000 -0.00633 -0.00592 2.31142 D17 -2.44049 0.00002 0.00000 -0.02655 -0.02611 -2.46660 D18 0.63461 0.00108 0.00000 -0.02795 -0.02790 0.60671 D19 0.59150 -0.00773 0.00000 0.02979 0.03027 0.62177 D20 2.71158 -0.00654 0.00000 0.02838 0.02843 2.74001 D21 -1.54910 -0.00772 0.00000 0.03285 0.03297 -1.51613 D22 -2.19878 0.00726 0.00000 0.07484 0.07555 -2.12323 D23 -0.07870 0.00846 0.00000 0.07343 0.07371 -0.00499 D24 1.94380 0.00727 0.00000 0.07790 0.07825 2.02206 D25 2.32229 0.00282 0.00000 0.05531 0.05579 2.37808 D26 -1.84081 0.00401 0.00000 0.05390 0.05395 -1.78686 D27 0.18169 0.00283 0.00000 0.05837 0.05849 0.24018 D28 -0.30121 0.00034 0.00000 -0.03989 -0.03936 -0.34057 D29 2.82783 0.00144 0.00000 -0.02199 -0.02232 2.80550 D30 2.90937 -0.00069 0.00000 -0.03856 -0.03764 2.87173 D31 -0.24477 0.00040 0.00000 -0.02067 -0.02060 -0.26538 D32 0.04464 0.00123 0.00000 -0.04430 -0.04431 0.00032 D33 -1.97537 0.00120 0.00000 -0.04378 -0.04361 -2.01899 D34 2.04273 0.00252 0.00000 -0.03883 -0.03886 2.00387 D35 -0.07523 -0.00017 0.00000 0.01827 0.01831 -0.05692 D36 -2.09524 -0.00020 0.00000 0.01879 0.01901 -2.07624 D37 1.92286 0.00113 0.00000 0.02374 0.02376 1.94662 D38 -1.70288 0.00302 0.00000 0.01535 0.01580 -1.68708 D39 2.56030 0.00299 0.00000 0.01587 0.01650 2.57679 D40 0.29522 0.00431 0.00000 0.02082 0.02125 0.31646 D41 1.90476 -0.00330 0.00000 -0.06457 -0.06502 1.83974 D42 -0.11526 -0.00333 0.00000 -0.06404 -0.06432 -0.17958 D43 -2.38034 -0.00201 0.00000 -0.05909 -0.05957 -2.43991 Item Value Threshold Converged? Maximum Force 0.061010 0.000450 NO RMS Force 0.008294 0.000300 NO Maximum Displacement 0.243265 0.001800 NO RMS Displacement 0.050973 0.001200 NO Predicted change in Energy=-6.475544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644864 -0.860302 1.488558 2 6 0 -0.905031 1.976008 0.113317 3 6 0 -2.050253 1.058260 -0.027050 4 6 0 -2.441134 -0.038391 0.649288 5 1 0 -1.419128 -0.546859 2.509975 6 1 0 -0.128262 1.992373 -0.670566 7 1 0 -2.738495 1.400704 -0.824153 8 1 0 -3.500292 -0.349682 0.546314 9 6 0 -0.388744 1.706147 2.738529 10 6 0 -0.304154 2.622088 1.636906 11 1 0 -1.233621 1.754610 3.425121 12 1 0 0.521006 1.226990 3.100931 13 1 0 0.745994 2.878666 1.385403 14 1 0 -0.948757 3.519165 1.744951 15 1 0 -1.770370 -1.945477 1.421250 16 1 0 -1.456918 2.942083 -0.120738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.237792 0.000000 3 C 2.478364 1.474279 0.000000 4 C 1.419140 2.589340 1.346427 0.000000 5 H 1.092015 3.517545 3.067772 2.182932 0.000000 6 H 3.885827 1.103680 2.231755 3.348939 4.269646 7 H 3.414206 2.138086 1.107392 2.080972 4.080458 8 H 2.142701 3.511652 2.100871 1.108747 2.868115 9 C 3.118802 2.689074 3.290714 3.408907 2.487964 10 C 3.734507 1.760623 2.874572 3.552494 3.470971 11 H 3.279811 3.335421 3.615145 3.518265 2.483680 12 H 3.412847 3.394179 4.052667 4.047964 2.694418 13 H 4.439226 2.271316 3.623245 4.382793 4.205549 14 H 4.441850 2.246214 3.226351 4.010471 4.164020 15 H 1.094480 4.223452 3.346393 2.163985 1.806883 16 H 4.133194 1.136953 1.977274 3.231849 4.369760 6 7 8 9 10 6 H 0.000000 7 H 2.680853 0.000000 8 H 4.282126 2.349971 0.000000 9 C 3.430992 4.278706 4.325964 0.000000 10 C 2.398313 3.670776 4.498455 1.435158 0.000000 11 H 4.248882 4.521750 4.225325 1.089758 2.194114 12 H 3.902762 5.104978 5.018246 1.090216 2.184161 13 H 2.403507 4.382713 5.399745 2.119760 1.109909 14 H 2.973051 3.780389 4.786966 2.141926 1.109925 15 H 4.751724 4.144397 2.510917 4.120494 4.801973 16 H 1.723249 2.124401 3.931419 3.293014 2.126164 11 12 13 14 15 11 H 0.000000 12 H 1.860698 0.000000 13 H 3.056604 2.392006 0.000000 14 H 2.453114 3.041866 1.847077 0.000000 15 H 4.241962 4.258671 5.441115 5.535535 0.000000 16 H 3.746074 4.151251 2.669326 2.017932 5.134611 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 -1.680896 -1.114288 -0.366881 2 6 0 0.595379 1.188289 -0.364288 3 6 0 -0.794054 1.146685 0.126879 4 6 0 -1.691653 0.153473 0.270789 5 1 0 -1.030118 -1.909473 0.002801 6 1 0 0.816585 1.708600 -1.312156 7 1 0 -1.114838 2.140153 0.496252 8 1 0 -2.542972 0.332033 0.958315 9 6 0 1.380130 -1.322592 0.193168 10 6 0 1.851442 0.025036 0.046736 11 1 0 1.146687 -1.714772 1.182750 12 1 0 1.594099 -2.047597 -0.592425 13 1 0 2.557519 0.131667 -0.802960 14 1 0 2.241891 0.471361 0.984967 15 1 0 -2.628385 -1.514043 -0.741512 16 1 0 0.997445 1.942448 0.385545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7913127 2.6762879 1.8660620 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.7809146490 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.001398 -0.002796 0.015396 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.253964288002 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 1.0120 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 -0.029106166 0.013743079 0.026772845 2 6 -0.012821781 0.055016763 0.039205263 3 6 0.009772489 -0.004324472 0.013934785 4 6 0.016723290 0.003210917 0.001862791 5 1 0.010885658 0.006526793 -0.001014049 6 1 0.009670522 -0.018192482 0.005741938 7 1 -0.000014271 0.000427504 -0.002243989 8 1 0.001701242 -0.007798016 -0.008383935 9 6 -0.000805586 -0.001146720 -0.008857572 10 6 -0.017322800 -0.045130115 -0.053692747 11 1 -0.004194851 -0.004926373 -0.001463650 12 1 -0.000320610 -0.006821494 -0.001648986 13 1 0.001438099 0.003073092 -0.001856632 14 1 0.000490998 0.002550411 0.003616348 15 1 0.011194700 -0.002364219 -0.010202149 16 1 0.002709067 0.006155332 -0.001770260 ------------------------------------------------------------------- Cartesian Forces: Max 0.055016763 RMS 0.016803634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058418220 RMS 0.007553803 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02639 -0.01557 -0.00167 0.00088 0.00412 Eigenvalues --- 0.01186 0.01492 0.01553 0.01725 0.01752 Eigenvalues --- 0.02405 0.02726 0.03173 0.03576 0.03851 Eigenvalues --- 0.04262 0.04590 0.05041 0.05136 0.05910 Eigenvalues --- 0.06363 0.06625 0.08379 0.08728 0.10089 Eigenvalues --- 0.10518 0.11464 0.12663 0.24932 0.27134 Eigenvalues --- 0.29392 0.32920 0.37523 0.38663 0.38856 Eigenvalues --- 0.40010 0.40384 0.41043 0.42265 0.43176 Eigenvalues --- 0.43310 0.59791 Eigenvectors required to have negative eigenvalues: R7 R3 D2 D1 R12 1 -0.63872 -0.51380 0.20754 0.20266 -0.17512 D36 D10 D11 D35 D12 1 -0.13295 -0.12206 -0.10628 -0.10533 -0.09933 RFO step: Lambda0=3.914651428D-02 Lambda=-5.07829707D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.05111769 RMS(Int)= 0.00566000 Iteration 2 RMS(Cart)= 0.00519506 RMS(Int)= 0.00270425 Iteration 3 RMS(Cart)= 0.00005658 RMS(Int)= 0.00270380 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00270380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68179 -0.00734 0.00000 -0.02447 -0.02522 2.65656 R2 2.06361 -0.00008 0.00000 -0.00193 0.00499 2.06860 R3 5.89368 -0.01939 0.00000 0.23862 0.22589 6.11957 R4 2.06827 0.00169 0.00000 0.00122 0.00122 2.06949 R5 2.78598 -0.00517 0.00000 -0.00033 0.00092 2.78691 R6 2.08565 0.00246 0.00000 0.00597 0.00597 2.09162 R7 3.32710 -0.05842 0.00000 0.00401 0.00534 3.33244 R8 2.14853 0.00428 0.00000 0.00325 0.00325 2.15178 R9 2.54438 0.00025 0.00000 0.01125 0.01159 2.55597 R10 2.09267 0.00176 0.00000 0.00427 0.00427 2.09694 R11 2.09523 0.00134 0.00000 0.00422 0.00422 2.09945 R12 4.70157 -0.00571 0.00000 0.08107 0.09275 4.79432 R13 2.71205 -0.00126 0.00000 -0.01209 -0.01179 2.70027 R14 2.05934 0.00211 0.00000 0.00138 0.00138 2.06073 R15 2.06021 0.00218 0.00000 0.00037 0.00037 2.06058 R16 2.09742 0.00249 0.00000 0.00461 0.00461 2.10203 R17 2.09745 0.00213 0.00000 0.00494 0.00494 2.10239 A1 2.09776 0.00235 0.00000 0.05172 0.03890 2.13666 A2 1.55721 -0.00686 0.00000 -0.04780 -0.04391 1.51330 A3 2.06409 0.00269 0.00000 -0.00947 -0.01024 2.05385 A4 1.94531 -0.00161 0.00000 0.05457 0.05686 2.00217 A5 2.66102 0.00450 0.00000 0.05578 0.05204 2.71306 A6 2.08096 -0.00336 0.00000 -0.01588 -0.01597 2.06499 A7 2.18455 0.00091 0.00000 -0.00107 -0.00076 2.18379 A8 1.70347 0.00662 0.00000 0.02099 0.02084 1.72431 A9 1.94871 -0.00211 0.00000 0.00794 0.00736 1.95607 A10 1.75465 0.00362 0.00000 0.01930 0.01942 1.77407 A11 1.60280 0.00120 0.00000 -0.01713 -0.01674 1.58606 A12 2.32500 0.00296 0.00000 0.03046 0.02924 2.35424 A13 1.93779 -0.00223 0.00000 -0.01378 -0.01315 1.92464 A14 2.01863 -0.00064 0.00000 -0.01636 -0.01579 2.00283 A15 2.22169 0.00503 0.00000 0.02292 0.02019 2.24188 A16 2.01343 -0.00377 0.00000 -0.00918 -0.00794 2.00549 A17 2.04806 -0.00126 0.00000 -0.01384 -0.01259 2.03546 A18 1.81448 -0.00080 0.00000 -0.00340 -0.00389 1.81059 A19 1.54765 -0.00123 0.00000 -0.05464 -0.05410 1.49355 A20 1.67865 -0.00256 0.00000 -0.01809 -0.01849 1.66016 A21 2.13157 0.00185 0.00000 -0.02357 -0.02713 2.10444 A22 1.34597 -0.00243 0.00000 0.01644 0.01760 1.36357 A23 1.54892 -0.00399 0.00000 -0.06345 -0.06183 1.48709 A24 2.09547 0.00110 0.00000 0.00525 0.00451 2.09998 A25 2.07885 0.00078 0.00000 0.01918 0.01864 2.09749 A26 2.04549 -0.00017 0.00000 0.00353 0.00182 2.04731 A27 1.99318 0.00713 0.00000 -0.00399 -0.00541 1.98777 A28 1.78406 -0.00273 0.00000 -0.00317 -0.00257 1.78149 A29 1.75445 -0.00112 0.00000 -0.01127 -0.01084 1.74361 A30 1.95761 -0.00074 0.00000 0.00650 0.00653 1.96414 A31 1.98983 -0.00245 0.00000 0.00160 0.00202 1.99185 A32 1.96569 0.00022 0.00000 0.00790 0.00764 1.97333 D1 1.38257 -0.00638 0.00000 -0.20224 -0.20765 1.17492 D2 -1.76342 -0.00801 0.00000 -0.22857 -0.23312 -1.99654 D3 0.75812 -0.00715 0.00000 0.00101 0.00154 0.75966 D4 -2.38788 -0.00878 0.00000 -0.02532 -0.02393 -2.41180 D5 -2.41355 -0.00130 0.00000 -0.02347 -0.02115 -2.43471 D6 0.72364 -0.00293 0.00000 -0.04980 -0.04662 0.67702 D7 -0.62447 0.00472 0.00000 0.04220 0.04054 -0.58393 D8 1.48217 0.00542 0.00000 0.03219 0.03099 1.51316 D9 -2.75520 0.00504 0.00000 0.02921 0.02830 -2.72690 D10 2.57446 -0.00603 0.00000 0.09533 0.09586 2.67032 D11 -1.60209 -0.00533 0.00000 0.08532 0.08631 -1.51578 D12 0.44372 -0.00571 0.00000 0.08234 0.08362 0.52735 D13 1.95571 -0.00831 0.00000 -0.03379 -0.03311 1.92260 D14 -1.25416 -0.00674 0.00000 -0.02865 -0.02816 -1.28232 D15 -0.76189 0.00562 0.00000 -0.00893 -0.00815 -0.77004 D16 2.31142 0.00719 0.00000 -0.00379 -0.00320 2.30822 D17 -2.46660 -0.00092 0.00000 -0.00267 -0.00231 -2.46891 D18 0.60671 0.00066 0.00000 0.00248 0.00264 0.60936 D19 0.62177 -0.00659 0.00000 0.03950 0.03970 0.66148 D20 2.74001 -0.00553 0.00000 0.04321 0.04311 2.78312 D21 -1.51613 -0.00652 0.00000 0.04692 0.04691 -1.46922 D22 -2.12323 0.00677 0.00000 0.06760 0.06811 -2.05512 D23 -0.00499 0.00783 0.00000 0.07132 0.07151 0.06652 D24 2.02206 0.00684 0.00000 0.07503 0.07532 2.09737 D25 2.37808 0.00260 0.00000 0.05285 0.05321 2.43129 D26 -1.78686 0.00367 0.00000 0.05656 0.05661 -1.73025 D27 0.24018 0.00268 0.00000 0.06027 0.06041 0.30059 D28 -0.34057 0.00008 0.00000 -0.04103 -0.04016 -0.38073 D29 2.80550 0.00174 0.00000 -0.01425 -0.01434 2.79117 D30 2.87173 -0.00151 0.00000 -0.04654 -0.04545 2.82628 D31 -0.26538 0.00015 0.00000 -0.01976 -0.01963 -0.28500 D32 0.00032 0.00075 0.00000 -0.05030 -0.04951 -0.04919 D33 -2.01899 0.00001 0.00000 -0.04808 -0.04711 -2.06609 D34 2.00387 0.00255 0.00000 -0.06661 -0.06590 1.93797 D35 -0.05692 0.00099 0.00000 0.02642 0.02550 -0.03142 D36 -2.07624 0.00025 0.00000 0.02864 0.02790 -2.04833 D37 1.94662 0.00279 0.00000 0.01011 0.00911 1.95573 D38 -1.68708 0.00236 0.00000 0.01558 0.01612 -1.67096 D39 2.57679 0.00162 0.00000 0.01780 0.01852 2.59532 D40 0.31646 0.00417 0.00000 -0.00073 -0.00027 0.31620 D41 1.83974 -0.00256 0.00000 -0.06661 -0.06704 1.77270 D42 -0.17958 -0.00330 0.00000 -0.06439 -0.06463 -0.24421 D43 -2.43991 -0.00075 0.00000 -0.08293 -0.08343 -2.52333 Item Value Threshold Converged? Maximum Force 0.058418 0.000450 NO RMS Force 0.007554 0.000300 NO Maximum Displacement 0.254845 0.001800 NO RMS Displacement 0.054067 0.001200 NO Predicted change in Energy=-2.531676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706597 -0.912041 1.486385 2 6 0 -0.892352 1.975481 0.128549 3 6 0 -2.030806 1.047605 -0.005285 4 6 0 -2.452663 -0.048657 0.665283 5 1 0 -1.286959 -0.592730 2.445662 6 1 0 -0.099755 1.948813 -0.643573 7 1 0 -2.704944 1.381272 -0.821088 8 1 0 -3.520034 -0.329648 0.538622 9 6 0 -0.364209 1.751092 2.748345 10 6 0 -0.315133 2.660712 1.647439 11 1 0 -1.216330 1.755835 3.428812 12 1 0 0.543689 1.251209 3.087227 13 1 0 0.724241 2.959864 1.387580 14 1 0 -1.007193 3.526666 1.741883 15 1 0 -1.905228 -1.986167 1.408307 16 1 0 -1.428751 2.947076 -0.126112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.293098 0.000000 3 C 2.484029 1.474768 0.000000 4 C 1.405793 2.611472 1.352559 0.000000 5 H 1.094654 3.481441 3.041570 2.196504 0.000000 6 H 3.911923 1.106839 2.224532 3.352486 4.172800 7 H 3.403001 2.130818 1.109654 2.077894 4.071734 8 H 2.127437 3.519445 2.100110 1.110981 2.948328 9 C 3.238337 2.681906 3.294680 3.455414 2.537043 10 C 3.837534 1.763449 2.877003 3.588084 3.488049 11 H 3.336307 3.323393 3.599720 3.524458 2.547024 12 H 3.508009 3.367574 4.029033 4.066151 2.676376 13 H 4.572787 2.273224 3.631404 4.434595 4.217272 14 H 4.500729 2.241029 3.200957 4.003921 4.188436 15 H 1.095125 4.284665 3.349296 2.146093 1.843917 16 H 4.191673 1.138671 1.996261 3.263298 4.377710 6 7 8 9 10 6 H 0.000000 7 H 2.672195 0.000000 8 H 4.276362 2.332473 0.000000 9 C 3.407952 4.284467 4.378537 0.000000 10 C 2.408718 3.666305 4.521407 1.428919 0.000000 11 H 4.227091 4.518619 4.243759 1.090490 2.191859 12 H 3.849615 5.083843 5.050578 1.090413 2.190265 13 H 2.413872 4.373726 5.436497 2.120739 1.112348 14 H 3.000577 3.748852 4.757454 2.139873 1.112538 15 H 4.791034 4.116964 2.471438 4.258820 4.917222 16 H 1.740840 2.136212 3.943635 3.290308 2.113677 11 12 13 14 15 11 H 0.000000 12 H 1.862523 0.000000 13 H 3.063026 2.416795 0.000000 14 H 2.454651 3.064781 1.855979 0.000000 15 H 4.308086 4.392786 5.601586 5.595451 0.000000 16 H 3.755218 4.134250 2.631882 2.000760 5.188290 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 -1.776098 -1.087147 -0.344220 2 6 0 0.622411 1.169148 -0.372137 3 6 0 -0.768934 1.136466 0.115746 4 6 0 -1.699803 0.169320 0.281659 5 1 0 -1.044254 -1.880050 -0.159892 6 1 0 0.826438 1.656792 -1.344593 7 1 0 -1.077067 2.143046 0.466719 8 1 0 -2.532586 0.394687 0.981632 9 6 0 1.409763 -1.334142 0.181243 10 6 0 1.878209 0.010776 0.064779 11 1 0 1.132232 -1.738010 1.155428 12 1 0 1.586206 -2.047703 -0.624177 13 1 0 2.609725 0.137215 -0.763602 14 1 0 2.224282 0.456384 1.023637 15 1 0 -2.764205 -1.439962 -0.658008 16 1 0 1.045943 1.931076 0.360432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8679882 2.5787892 1.8273317 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.4419811504 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000171 -0.002147 0.007334 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.251991139345 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0119 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 -0.023077238 0.013448496 0.022742782 2 6 -0.010756243 0.052372625 0.037702514 3 6 0.008203721 0.002720270 0.014199774 4 6 0.013019858 0.000206302 0.004599990 5 1 0.011254574 0.003607011 -0.006832159 6 1 0.006825006 -0.015733796 0.006312285 7 1 0.001386533 -0.001184578 -0.002960764 8 1 0.002833864 -0.007921262 -0.010427190 9 6 -0.002446563 -0.001500315 -0.005328312 10 6 -0.015126113 -0.042699242 -0.052874848 11 1 -0.002907411 -0.003965796 -0.001234590 12 1 -0.000369894 -0.005314384 -0.002068494 13 1 -0.000401475 0.002850099 -0.001457961 14 1 0.002069589 0.001835620 0.004127262 15 1 0.006463884 -0.001772008 -0.004438573 16 1 0.003027907 0.003050959 -0.002061715 ------------------------------------------------------------------- Cartesian Forces: Max 0.052874848 RMS 0.015649092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056405859 RMS 0.007158009 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02138 -0.01310 -0.00293 0.00175 0.00387 Eigenvalues --- 0.01165 0.01457 0.01541 0.01680 0.01730 Eigenvalues --- 0.02305 0.02437 0.03162 0.03528 0.03730 Eigenvalues --- 0.04183 0.04510 0.04942 0.05079 0.05813 Eigenvalues --- 0.06291 0.06371 0.08237 0.08377 0.10053 Eigenvalues --- 0.10392 0.11422 0.12569 0.24490 0.27108 Eigenvalues --- 0.29391 0.32335 0.37522 0.38662 0.38854 Eigenvalues --- 0.39996 0.40293 0.41032 0.42275 0.43199 Eigenvalues --- 0.43324 0.59724 Eigenvectors required to have negative eigenvalues: R7 R3 R12 D4 D6 1 -0.83943 -0.32502 -0.13440 -0.12910 -0.10476 D39 D3 D43 A11 D36 1 -0.10284 -0.10026 0.09825 0.09432 -0.09029 RFO step: Lambda0=5.061909092D-02 Lambda=-2.41173449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.04471220 RMS(Int)= 0.00271667 Iteration 2 RMS(Cart)= 0.00226908 RMS(Int)= 0.00173306 Iteration 3 RMS(Cart)= 0.00001331 RMS(Int)= 0.00173303 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00173303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65656 -0.00666 0.00000 -0.01659 -0.01647 2.64009 R2 2.06860 -0.00343 0.00000 -0.00733 -0.00237 2.06623 R3 6.11957 -0.01717 0.00000 0.16232 0.15465 6.27422 R4 2.06949 0.00088 0.00000 -0.00011 -0.00011 2.06937 R5 2.78691 -0.00576 0.00000 -0.01733 -0.01668 2.77023 R6 2.09162 0.00086 0.00000 0.00098 0.00098 2.09260 R7 3.33244 -0.05641 0.00000 0.18281 0.18385 3.51628 R8 2.15178 0.00164 0.00000 -0.00162 -0.00162 2.15015 R9 2.55597 0.00267 0.00000 0.01249 0.01285 2.56881 R10 2.09694 0.00098 0.00000 0.00338 0.00338 2.10032 R11 2.09945 0.00047 0.00000 0.00233 0.00233 2.10178 R12 4.79432 -0.00408 0.00000 0.10277 0.10911 4.90343 R13 2.70027 -0.00058 0.00000 -0.02360 -0.02358 2.67668 R14 2.06073 0.00148 0.00000 0.00115 0.00115 2.06187 R15 2.06058 0.00149 0.00000 0.00037 0.00037 2.06096 R16 2.10203 0.00073 0.00000 -0.00083 -0.00083 2.10121 R17 2.10239 0.00049 0.00000 0.00061 0.00061 2.10300 A1 2.13666 0.00145 0.00000 0.02977 0.02206 2.15872 A2 1.51330 -0.00650 0.00000 -0.02938 -0.02786 1.48544 A3 2.05385 0.00279 0.00000 0.00846 0.00739 2.06124 A4 2.00217 -0.00180 0.00000 0.02106 0.02042 2.02259 A5 2.71306 0.00413 0.00000 0.01962 0.01898 2.73205 A6 2.06499 -0.00377 0.00000 0.00924 0.00834 2.07333 A7 2.18379 0.00189 0.00000 -0.01940 -0.01909 2.16471 A8 1.72431 0.00488 0.00000 0.02832 0.02851 1.75282 A9 1.95607 -0.00231 0.00000 -0.00555 -0.00598 1.95009 A10 1.77407 0.00302 0.00000 0.02032 0.02004 1.79411 A11 1.58606 0.00219 0.00000 -0.01371 -0.01350 1.57256 A12 2.35424 0.00307 0.00000 0.01634 0.01502 2.36926 A13 1.92464 -0.00201 0.00000 -0.00222 -0.00157 1.92307 A14 2.00283 -0.00095 0.00000 -0.01388 -0.01322 1.98961 A15 2.24188 0.00403 0.00000 0.01360 0.01208 2.25396 A16 2.00549 -0.00257 0.00000 -0.00400 -0.00327 2.00222 A17 2.03546 -0.00151 0.00000 -0.00988 -0.00912 2.02634 A18 1.81059 -0.00063 0.00000 0.00921 0.01017 1.82076 A19 1.49355 -0.00098 0.00000 -0.04311 -0.04275 1.45079 A20 1.66016 -0.00201 0.00000 -0.03030 -0.03184 1.62833 A21 2.10444 0.00106 0.00000 -0.01295 -0.01722 2.08722 A22 1.36357 -0.00106 0.00000 0.02889 0.02923 1.39281 A23 1.48709 -0.00355 0.00000 -0.07580 -0.07284 1.41425 A24 2.09998 0.00064 0.00000 0.00469 0.00469 2.10467 A25 2.09749 0.00049 0.00000 0.01567 0.01517 2.11265 A26 2.04731 -0.00008 0.00000 -0.00220 -0.00381 2.04350 A27 1.98777 0.00587 0.00000 -0.01796 -0.01895 1.96882 A28 1.78149 -0.00228 0.00000 -0.02637 -0.02616 1.75533 A29 1.74361 -0.00025 0.00000 -0.01176 -0.01080 1.73281 A30 1.96414 -0.00036 0.00000 0.02827 0.02836 1.99250 A31 1.99185 -0.00244 0.00000 0.00649 0.00580 1.99765 A32 1.97333 -0.00013 0.00000 0.01164 0.01083 1.98416 D1 1.17492 -0.00828 0.00000 -0.12285 -0.12579 1.04913 D2 -1.99654 -0.01042 0.00000 -0.13458 -0.13704 -2.13359 D3 0.75966 -0.00670 0.00000 0.03714 0.03757 0.79723 D4 -2.41180 -0.00884 0.00000 0.02540 0.02632 -2.38549 D5 -2.43471 -0.00281 0.00000 0.02657 0.02691 -2.40779 D6 0.67702 -0.00494 0.00000 0.01484 0.01566 0.69268 D7 -0.58393 0.00373 0.00000 -0.03013 -0.03161 -0.61553 D8 1.51316 0.00413 0.00000 -0.03506 -0.03636 1.47680 D9 -2.72690 0.00408 0.00000 -0.03866 -0.03923 -2.76613 D10 2.67032 -0.00376 0.00000 -0.00315 -0.00337 2.66695 D11 -1.51578 -0.00336 0.00000 -0.00808 -0.00813 -1.52391 D12 0.52735 -0.00341 0.00000 -0.01168 -0.01099 0.51635 D13 1.92260 -0.00701 0.00000 -0.05347 -0.05390 1.86869 D14 -1.28232 -0.00474 0.00000 -0.04920 -0.04962 -1.33194 D15 -0.77004 0.00506 0.00000 -0.00990 -0.00983 -0.77987 D16 2.30822 0.00734 0.00000 -0.00563 -0.00555 2.30267 D17 -2.46891 -0.00169 0.00000 -0.00866 -0.00855 -2.47746 D18 0.60936 0.00058 0.00000 -0.00440 -0.00427 0.60509 D19 0.66148 -0.00576 0.00000 -0.02034 -0.02102 0.64046 D20 2.78312 -0.00462 0.00000 -0.01263 -0.01305 2.77007 D21 -1.46922 -0.00553 0.00000 -0.01198 -0.01243 -1.48164 D22 -2.05512 0.00608 0.00000 0.01732 0.01685 -2.03827 D23 0.06652 0.00722 0.00000 0.02503 0.02482 0.09134 D24 2.09737 0.00631 0.00000 0.02568 0.02544 2.12281 D25 2.43129 0.00213 0.00000 0.00164 0.00138 2.43267 D26 -1.73025 0.00327 0.00000 0.00935 0.00935 -1.72090 D27 0.30059 0.00236 0.00000 0.01000 0.00998 0.31057 D28 -0.38073 -0.00040 0.00000 -0.02388 -0.02372 -0.40445 D29 2.79117 0.00178 0.00000 -0.01207 -0.01243 2.77874 D30 2.82628 -0.00273 0.00000 -0.02865 -0.02848 2.79780 D31 -0.28500 -0.00055 0.00000 -0.01685 -0.01719 -0.30219 D32 -0.04919 0.00053 0.00000 0.02015 0.02096 -0.02823 D33 -2.06609 -0.00024 0.00000 0.04657 0.04813 -2.01796 D34 1.93797 0.00256 0.00000 -0.00291 -0.00185 1.93612 D35 -0.03142 0.00157 0.00000 0.09766 0.09511 0.06369 D36 -2.04833 0.00081 0.00000 0.12407 0.12228 -1.92605 D37 1.95573 0.00361 0.00000 0.07459 0.07230 2.02803 D38 -1.67096 0.00189 0.00000 0.06468 0.06455 -1.60642 D39 2.59532 0.00113 0.00000 0.09109 0.09172 2.68703 D40 0.31620 0.00393 0.00000 0.04161 0.04173 0.35793 D41 1.77270 -0.00216 0.00000 -0.00454 -0.00529 1.76741 D42 -0.24421 -0.00292 0.00000 0.02188 0.02188 -0.22233 D43 -2.52333 -0.00012 0.00000 -0.02760 -0.02810 -2.55143 Item Value Threshold Converged? Maximum Force 0.056406 0.000450 NO RMS Force 0.007158 0.000300 NO Maximum Displacement 0.221294 0.001800 NO RMS Displacement 0.044989 0.001200 NO Predicted change in Energy= 7.982283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726982 -0.940447 1.473021 2 6 0 -0.903339 1.964166 0.094646 3 6 0 -2.038098 1.041089 -0.001437 4 6 0 -2.462811 -0.054290 0.682386 5 1 0 -1.169855 -0.638823 2.364178 6 1 0 -0.097935 1.899908 -0.662608 7 1 0 -2.728732 1.365223 -0.809683 8 1 0 -3.539811 -0.310603 0.575621 9 6 0 -0.372030 1.795316 2.778112 10 6 0 -0.291340 2.699347 1.690675 11 1 0 -1.257241 1.771134 3.415535 12 1 0 0.511176 1.263958 3.134539 13 1 0 0.747050 2.974476 1.403631 14 1 0 -0.980646 3.570008 1.763220 15 1 0 -1.937604 -2.011074 1.380483 16 1 0 -1.414825 2.946995 -0.164284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.318898 0.000000 3 C 2.489439 1.465940 0.000000 4 C 1.397076 2.617548 1.359357 0.000000 5 H 1.093402 3.463721 3.028545 2.200418 0.000000 6 H 3.909261 1.107356 2.222374 3.349707 4.093361 7 H 3.395638 2.123347 1.111441 2.076537 4.064443 8 H 2.118580 3.515238 2.101240 1.112216 2.987199 9 C 3.320174 2.740765 3.327241 3.490627 2.594783 10 C 3.918743 1.860738 2.943506 3.648898 3.516927 11 H 3.368485 3.345267 3.580279 3.500810 2.630756 12 H 3.553786 3.425215 4.047569 4.073749 2.653281 13 H 4.631660 2.336226 3.670048 4.471781 4.201560 14 H 4.580987 2.317077 3.260008 4.062087 4.255727 15 H 1.095064 4.304139 3.351940 2.142938 1.854768 16 H 4.229707 1.137812 2.011832 3.289809 4.394454 6 7 8 9 10 6 H 0.000000 7 H 2.688607 0.000000 8 H 4.273883 2.320627 0.000000 9 C 3.453204 4.314082 4.395532 0.000000 10 C 2.492880 3.737989 4.566806 1.416440 0.000000 11 H 4.241676 4.492496 4.196292 1.091096 2.183961 12 H 3.897919 5.105306 5.043591 1.090612 2.188405 13 H 2.477507 4.423745 5.463930 2.128840 1.111910 14 H 3.074582 3.812704 4.797798 2.133063 1.112860 15 H 4.780625 4.101475 2.471128 4.346606 4.999447 16 H 1.754684 2.155202 3.959163 3.327384 2.182756 11 12 13 14 15 11 H 0.000000 12 H 1.861044 0.000000 13 H 3.084311 2.444903 0.000000 14 H 2.458170 3.069840 1.862498 0.000000 15 H 4.348497 4.449614 5.662474 5.675450 0.000000 16 H 3.771285 4.174246 2.670734 2.071697 5.219392 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 -1.807699 -1.095288 -0.346971 2 6 0 0.582880 1.206640 -0.383577 3 6 0 -0.788789 1.126015 0.127308 4 6 0 -1.706844 0.138579 0.300502 5 1 0 -1.026493 -1.859834 -0.320228 6 1 0 0.756795 1.670814 -1.373796 7 1 0 -1.118226 2.119923 0.500026 8 1 0 -2.517021 0.346767 1.033507 9 6 0 1.460239 -1.325133 0.192758 10 6 0 1.931630 0.003953 0.060007 11 1 0 1.140350 -1.706414 1.163730 12 1 0 1.604268 -2.055272 -0.604479 13 1 0 2.629334 0.156411 -0.792231 14 1 0 2.279224 0.466627 1.010569 15 1 0 -2.802116 -1.438301 -0.651345 16 1 0 1.025389 1.970686 0.334083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8150867 2.4934721 1.7846465 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7663316370 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002300 -0.002900 -0.005072 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.260588859494 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0123 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 -0.015563941 0.011957877 0.018247716 2 6 -0.007563049 0.050315320 0.031694245 3 6 0.002965241 0.000434829 0.015021669 4 6 0.009294879 0.001876591 0.004754345 5 1 0.009983682 0.003266142 -0.007456193 6 1 0.004635106 -0.013585266 0.006883370 7 1 0.002911958 -0.002990443 -0.004482710 8 1 0.003025911 -0.007710614 -0.011232896 9 6 -0.002722171 -0.000442015 -0.005979389 10 6 -0.012171274 -0.035161190 -0.043877265 11 1 -0.002345116 -0.003308575 -0.001091771 12 1 -0.000207607 -0.004786622 -0.002516050 13 1 -0.002745041 0.001073675 -0.002178192 14 1 0.002061447 -0.001105983 -0.000405651 15 1 0.002835277 -0.001061084 -0.001631768 16 1 0.005604697 0.001227359 0.004250540 ------------------------------------------------------------------- Cartesian Forces: Max 0.050315320 RMS 0.013534069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054688805 RMS 0.006799702 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02421 -0.01467 -0.00224 0.00287 0.00456 Eigenvalues --- 0.01142 0.01344 0.01507 0.01677 0.01894 Eigenvalues --- 0.02109 0.02513 0.03201 0.03506 0.03682 Eigenvalues --- 0.04114 0.04625 0.04949 0.05030 0.05750 Eigenvalues --- 0.06243 0.06314 0.07893 0.08668 0.09992 Eigenvalues --- 0.10284 0.11384 0.12484 0.24120 0.27108 Eigenvalues --- 0.29418 0.31649 0.37522 0.38662 0.38854 Eigenvalues --- 0.39982 0.40230 0.41025 0.42300 0.43230 Eigenvalues --- 0.43322 0.59741 Eigenvectors required to have negative eigenvalues: R7 R3 A11 D43 D39 1 0.73498 0.38016 -0.18662 -0.16084 0.14784 R12 D18 D17 D36 A29 1 0.14560 0.13953 0.13779 0.12566 -0.10678 RFO step: Lambda0=3.615436637D-02 Lambda=-4.13360660D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.04948469 RMS(Int)= 0.00275833 Iteration 2 RMS(Cart)= 0.00243322 RMS(Int)= 0.00152228 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00152226 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00152226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64009 -0.00531 0.00000 -0.00694 -0.00592 2.63417 R2 2.06623 -0.00301 0.00000 -0.00502 -0.00091 2.06532 R3 6.27422 -0.01446 0.00000 0.16452 0.15908 6.43330 R4 2.06937 0.00063 0.00000 -0.00053 -0.00053 2.06885 R5 2.77023 -0.00180 0.00000 -0.00673 -0.00660 2.76363 R6 2.09260 -0.00055 0.00000 -0.00169 -0.00169 2.09091 R7 3.51628 -0.05469 0.00000 0.08255 0.08314 3.59943 R8 2.15015 -0.00243 0.00000 -0.01678 -0.01678 2.13337 R9 2.56881 0.00004 0.00000 0.00845 0.00895 2.57777 R10 2.10032 0.00058 0.00000 -0.00021 -0.00021 2.10011 R11 2.10178 -0.00007 0.00000 -0.00021 -0.00021 2.10158 R12 4.90343 -0.00395 0.00000 0.09183 0.09602 4.99944 R13 2.67668 -0.00324 0.00000 -0.04078 -0.04111 2.63558 R14 2.06187 0.00134 0.00000 0.00174 0.00174 2.06361 R15 2.06096 0.00134 0.00000 0.00104 0.00104 2.06200 R16 2.10121 -0.00174 0.00000 -0.00840 -0.00840 2.09280 R17 2.10300 -0.00217 0.00000 -0.00758 -0.00758 2.09542 A1 2.15872 0.00060 0.00000 -0.00670 -0.01073 2.14799 A2 1.48544 -0.00489 0.00000 -0.00956 -0.00897 1.47647 A3 2.06124 0.00172 0.00000 0.00238 0.00170 2.06293 A4 2.02259 -0.00119 0.00000 0.03338 0.03325 2.05584 A5 2.73205 0.00354 0.00000 0.00435 0.00389 2.73594 A6 2.07333 -0.00445 0.00000 -0.03237 -0.03272 2.04061 A7 2.16471 0.00387 0.00000 0.03724 0.03722 2.20193 A8 1.75282 0.00703 0.00000 0.06467 0.06673 1.81955 A9 1.95009 -0.00319 0.00000 -0.01418 -0.01408 1.93601 A10 1.79411 0.00393 0.00000 0.05755 0.05647 1.85058 A11 1.57256 -0.00277 0.00000 -0.10289 -0.10329 1.46927 A12 2.36926 0.00168 0.00000 -0.00308 -0.00479 2.36446 A13 1.92307 -0.00119 0.00000 -0.00317 -0.00256 1.92050 A14 1.98961 -0.00036 0.00000 0.00783 0.00844 1.99805 A15 2.25396 0.00252 0.00000 -0.00148 -0.00182 2.25214 A16 2.00222 -0.00138 0.00000 0.00186 0.00190 2.00412 A17 2.02634 -0.00121 0.00000 -0.00110 -0.00100 2.02534 A18 1.82076 -0.00113 0.00000 -0.00550 -0.00528 1.81548 A19 1.45079 -0.00046 0.00000 -0.03110 -0.03082 1.41998 A20 1.62833 -0.00172 0.00000 -0.04362 -0.04402 1.58431 A21 2.08722 0.00009 0.00000 -0.04213 -0.04557 2.04165 A22 1.39281 -0.00052 0.00000 0.02990 0.03006 1.42287 A23 1.41425 -0.00285 0.00000 -0.06575 -0.06298 1.35126 A24 2.10467 0.00070 0.00000 0.00640 0.00623 2.11090 A25 2.11265 0.00008 0.00000 0.01754 0.01608 2.12874 A26 2.04350 -0.00001 0.00000 -0.00635 -0.00819 2.03531 A27 1.96882 0.00496 0.00000 -0.01231 -0.01350 1.95532 A28 1.75533 -0.00231 0.00000 -0.04090 -0.04059 1.71474 A29 1.73281 -0.00280 0.00000 -0.07623 -0.07379 1.65902 A30 1.99250 0.00002 0.00000 0.04822 0.04770 2.04020 A31 1.99765 0.00022 0.00000 0.03370 0.03040 2.02804 A32 1.98416 -0.00037 0.00000 0.01738 0.01253 1.99669 D1 1.04913 -0.00786 0.00000 -0.13148 -0.13320 0.91593 D2 -2.13359 -0.01022 0.00000 -0.15410 -0.15549 -2.28907 D3 0.79723 -0.00659 0.00000 0.00397 0.00408 0.80131 D4 -2.38549 -0.00895 0.00000 -0.01864 -0.01820 -2.40369 D5 -2.40779 -0.00382 0.00000 -0.01578 -0.01610 -2.42389 D6 0.69268 -0.00618 0.00000 -0.03839 -0.03839 0.65429 D7 -0.61553 0.00233 0.00000 -0.04809 -0.04993 -0.66546 D8 1.47680 0.00293 0.00000 -0.04853 -0.04999 1.42681 D9 -2.76613 0.00310 0.00000 -0.05041 -0.05144 -2.81757 D10 2.66695 -0.00285 0.00000 -0.00274 -0.00319 2.66375 D11 -1.52391 -0.00224 0.00000 -0.00318 -0.00326 -1.52717 D12 0.51635 -0.00207 0.00000 -0.00506 -0.00471 0.51165 D13 1.86869 -0.00634 0.00000 -0.02184 -0.02229 1.84640 D14 -1.33194 -0.00334 0.00000 0.01582 0.01543 -1.31652 D15 -0.77987 0.00382 0.00000 0.00574 0.00593 -0.77394 D16 2.30267 0.00682 0.00000 0.04340 0.04365 2.34632 D17 -2.47746 0.00124 0.00000 0.07733 0.07656 -2.40089 D18 0.60509 0.00423 0.00000 0.11499 0.11428 0.71938 D19 0.64046 -0.00475 0.00000 -0.05656 -0.05728 0.58317 D20 2.77007 -0.00375 0.00000 -0.03031 -0.03164 2.73843 D21 -1.48164 -0.00558 0.00000 -0.04531 -0.04572 -1.52736 D22 -2.03827 0.00528 0.00000 -0.02489 -0.02477 -2.06304 D23 0.09134 0.00628 0.00000 0.00136 0.00087 0.09221 D24 2.12281 0.00444 0.00000 -0.01364 -0.01321 2.10961 D25 2.43267 0.00249 0.00000 -0.04342 -0.04450 2.38817 D26 -1.72090 0.00349 0.00000 -0.01716 -0.01886 -1.73976 D27 0.31057 0.00166 0.00000 -0.03217 -0.03294 0.27763 D28 -0.40445 -0.00023 0.00000 -0.00629 -0.00627 -0.41073 D29 2.77874 0.00216 0.00000 0.01652 0.01618 2.79492 D30 2.79780 -0.00330 0.00000 -0.04470 -0.04493 2.75288 D31 -0.30219 -0.00091 0.00000 -0.02189 -0.02247 -0.32466 D32 -0.02823 0.00123 0.00000 0.06017 0.06010 0.03187 D33 -2.01796 0.00080 0.00000 0.08902 0.09057 -1.92740 D34 1.93612 0.00112 0.00000 -0.02342 -0.02347 1.91265 D35 0.06369 0.00208 0.00000 0.11492 0.11166 0.17534 D36 -1.92605 0.00166 0.00000 0.14377 0.14212 -1.78393 D37 2.02803 0.00197 0.00000 0.03133 0.02809 2.05612 D38 -1.60642 0.00226 0.00000 0.09879 0.09835 -1.50806 D39 2.68703 0.00184 0.00000 0.12764 0.12882 2.81585 D40 0.35793 0.00215 0.00000 0.01521 0.01478 0.37271 D41 1.76741 -0.00162 0.00000 0.00965 0.00837 1.77578 D42 -0.22233 -0.00205 0.00000 0.03850 0.03884 -0.18349 D43 -2.55143 -0.00173 0.00000 -0.07394 -0.07520 -2.62663 Item Value Threshold Converged? Maximum Force 0.054689 0.000450 NO RMS Force 0.006800 0.000300 NO Maximum Displacement 0.226848 0.001800 NO RMS Displacement 0.049746 0.001200 NO Predicted change in Energy=-1.373393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737204 -0.961389 1.457709 2 6 0 -0.931604 1.956912 0.111755 3 6 0 -2.061556 1.034627 0.005197 4 6 0 -2.480750 -0.072224 0.683365 5 1 0 -1.082085 -0.639950 2.271329 6 1 0 -0.133310 1.860988 -0.648367 7 1 0 -2.730101 1.345982 -0.826165 8 1 0 -3.553046 -0.341511 0.563180 9 6 0 -0.374106 1.853018 2.803335 10 6 0 -0.252484 2.721367 1.718747 11 1 0 -1.292129 1.816954 3.393615 12 1 0 0.473358 1.279369 3.181969 13 1 0 0.774046 2.943549 1.367540 14 1 0 -0.938304 3.592640 1.709905 15 1 0 -1.954069 -2.030821 1.369163 16 1 0 -1.389677 2.976873 -0.044242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.313165 0.000000 3 C 2.489794 1.462449 0.000000 4 C 1.393945 2.616101 1.364095 0.000000 5 H 1.092923 3.380843 2.983107 2.190937 0.000000 6 H 3.869606 1.106464 2.197306 3.319834 3.959734 7 H 3.394980 2.118377 1.111331 2.086185 4.031669 8 H 2.117006 3.515465 2.104672 1.112106 3.018690 9 C 3.404354 2.750672 3.368505 3.555106 2.645592 10 C 3.979350 1.904736 3.009002 3.720395 3.506001 11 H 3.415408 3.304568 3.561661 3.511021 2.709248 12 H 3.588962 3.443718 4.071556 4.098363 2.632956 13 H 4.643602 2.336598 3.679756 4.489619 4.135640 14 H 4.630445 2.286861 3.272791 4.106599 4.272083 15 H 1.094786 4.304478 3.356923 2.140984 1.873174 16 H 4.229247 1.128931 2.055769 3.319163 4.305565 6 7 8 9 10 6 H 0.000000 7 H 2.653332 0.000000 8 H 4.244226 2.335627 0.000000 9 C 3.460100 4.356727 4.465413 0.000000 10 C 2.521445 3.808786 4.648685 1.394688 0.000000 11 H 4.205047 4.482870 4.216880 1.092015 2.168873 12 H 3.921454 5.131445 5.069244 1.091161 2.178812 13 H 2.461527 4.432111 5.492025 2.137526 1.107463 14 H 3.034483 3.832710 4.861009 2.130773 1.108848 15 H 4.746765 4.101767 2.461728 4.431404 5.059733 16 H 1.785672 2.251210 4.007593 3.225387 2.113438 11 12 13 14 15 11 H 0.000000 12 H 1.857616 0.000000 13 H 3.105362 2.480334 0.000000 14 H 2.472475 3.083988 1.862975 0.000000 15 H 4.397948 4.487319 5.673357 5.724614 0.000000 16 H 3.629571 4.094002 2.583783 1.913097 5.233856 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 -1.821721 -1.113142 -0.347121 2 6 0 0.546027 1.204220 -0.372972 3 6 0 -0.821780 1.115079 0.136847 4 6 0 -1.732613 0.114127 0.307825 5 1 0 -0.983597 -1.810369 -0.423950 6 1 0 0.678915 1.655476 -1.374457 7 1 0 -1.168649 2.115796 0.473456 8 1 0 -2.553946 0.319280 1.029007 9 6 0 1.530125 -1.294993 0.220056 10 6 0 1.976135 0.012951 0.031608 11 1 0 1.179743 -1.633487 1.197375 12 1 0 1.634512 -2.057986 -0.552974 13 1 0 2.600864 0.205307 -0.862364 14 1 0 2.300547 0.555578 0.942572 15 1 0 -2.813767 -1.473490 -0.637898 16 1 0 1.068345 1.894448 0.351771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8784508 2.4108686 1.7517908 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.5258731607 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.001955 -0.002124 -0.007636 Ang= 0.94 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) = 0.260408406134 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0123 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 -0.016150941 0.018150164 0.008350862 2 6 -0.010602935 0.034785393 0.016620436 3 6 0.007214757 0.009509630 0.014248031 4 6 0.007204280 -0.007880841 0.012907369 5 1 0.009540928 0.000823091 -0.007911571 6 1 0.002425859 -0.008678164 0.002716726 7 1 0.004985604 -0.005844000 -0.006812036 8 1 0.003511177 -0.007054925 -0.011793634 9 6 -0.002364277 -0.000850083 -0.003254534 10 6 -0.007215050 -0.026899320 -0.027073867 11 1 -0.001840229 -0.002181158 -0.000288938 12 1 -0.000010649 -0.004697998 -0.002885155 13 1 -0.000761873 0.000837314 -0.000737318 14 1 0.002085127 0.001802212 0.003834387 15 1 0.000550900 -0.000282842 0.002167191 16 1 0.001427322 -0.001538475 -0.000087949 ------------------------------------------------------------------- Cartesian Forces: Max 0.034785393 RMS 0.010238866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028761126 RMS 0.004685514 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05448 -0.00656 -0.00066 0.00320 0.00720 Eigenvalues --- 0.01194 0.01319 0.01518 0.01658 0.01921 Eigenvalues --- 0.01999 0.02666 0.03317 0.03568 0.03799 Eigenvalues --- 0.04039 0.04626 0.04948 0.05198 0.05726 Eigenvalues --- 0.06196 0.06850 0.07610 0.09235 0.10053 Eigenvalues --- 0.10575 0.11584 0.12437 0.23786 0.27097 Eigenvalues --- 0.29442 0.31127 0.37527 0.38663 0.38852 Eigenvalues --- 0.39963 0.40211 0.41021 0.42303 0.43232 Eigenvalues --- 0.43317 0.59695 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D39 D36 1 0.75501 0.31013 0.18033 0.17369 0.16408 D17 D33 A11 D43 R12 1 0.13676 0.13013 -0.12988 -0.12798 0.12315 RFO step: Lambda0=8.145588746D-03 Lambda=-3.29605006D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.08023937 RMS(Int)= 0.04157511 Iteration 2 RMS(Cart)= 0.03072880 RMS(Int)= 0.00954528 Iteration 3 RMS(Cart)= 0.00702416 RMS(Int)= 0.00616278 Iteration 4 RMS(Cart)= 0.00028418 RMS(Int)= 0.00615857 Iteration 5 RMS(Cart)= 0.00000956 RMS(Int)= 0.00615857 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.00615857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 -0.01304 0.00000 -0.12002 -0.12212 2.51206 R2 2.06532 -0.00303 0.00000 -0.00672 0.00973 2.07506 R3 6.43330 -0.01139 0.00000 0.09108 0.06545 6.49875 R4 2.06885 -0.00001 0.00000 0.00258 0.00258 2.07142 R5 2.76363 -0.00619 0.00000 -0.04179 -0.04022 2.72341 R6 2.09091 0.00064 0.00000 0.00603 0.00603 2.09694 R7 3.59943 -0.02876 0.00000 0.00579 0.00842 3.60784 R8 2.13337 -0.00196 0.00000 -0.02153 -0.02153 2.11184 R9 2.57777 0.00503 0.00000 0.03365 0.03330 2.61106 R10 2.10011 0.00046 0.00000 0.00473 0.00473 2.10484 R11 2.10158 -0.00040 0.00000 -0.00002 -0.00002 2.10156 R12 4.99944 -0.00372 0.00000 0.05904 0.08283 5.08227 R13 2.63558 -0.00183 0.00000 -0.03439 -0.03288 2.60270 R14 2.06361 0.00146 0.00000 0.00589 0.00589 2.06950 R15 2.06200 0.00146 0.00000 0.00313 0.00313 2.06513 R16 2.09280 -0.00030 0.00000 -0.00518 -0.00518 2.08762 R17 2.09542 0.00010 0.00000 0.00048 0.00048 2.09590 A1 2.14799 0.00238 0.00000 0.05228 0.01586 2.16385 A2 1.47647 -0.00143 0.00000 0.01856 0.02578 1.50225 A3 2.06293 0.00084 0.00000 0.00132 -0.00449 2.05844 A4 2.05584 -0.00233 0.00000 0.00059 -0.00062 2.05522 A5 2.73594 0.00096 0.00000 -0.02405 -0.02623 2.70971 A6 2.04061 -0.00341 0.00000 -0.05306 -0.05435 1.98626 A7 2.20193 0.00166 0.00000 0.03350 0.03067 2.23260 A8 1.81955 0.00221 0.00000 0.04343 0.04154 1.86109 A9 1.93601 -0.00175 0.00000 -0.04161 -0.04587 1.89014 A10 1.85058 0.00194 0.00000 0.06150 0.06300 1.91357 A11 1.46927 0.00354 0.00000 0.02825 0.02887 1.49814 A12 2.36446 0.00327 0.00000 0.07279 0.06517 2.42963 A13 1.92050 -0.00147 0.00000 -0.03215 -0.03210 1.88841 A14 1.99805 -0.00174 0.00000 -0.03843 -0.03776 1.96029 A15 2.25214 0.00110 0.00000 0.01847 0.01047 2.26261 A16 2.00412 -0.00019 0.00000 0.01879 0.02053 2.02465 A17 2.02534 -0.00107 0.00000 -0.04294 -0.04128 1.98407 A18 1.81548 -0.00014 0.00000 0.02005 0.01661 1.83210 A19 1.41998 -0.00054 0.00000 -0.06457 -0.06062 1.35936 A20 1.58431 -0.00186 0.00000 -0.05703 -0.05764 1.52667 A21 2.04165 0.00036 0.00000 -0.03698 -0.04003 2.00163 A22 1.42287 0.00006 0.00000 0.03185 0.02990 1.45277 A23 1.35126 -0.00285 0.00000 -0.09102 -0.08662 1.26464 A24 2.11090 -0.00016 0.00000 -0.00491 -0.00457 2.10634 A25 2.12874 0.00041 0.00000 0.02568 0.02350 2.15224 A26 2.03531 0.00010 0.00000 -0.00748 -0.01100 2.02431 A27 1.95532 0.00213 0.00000 -0.00335 -0.00616 1.94916 A28 1.71474 -0.00155 0.00000 -0.04605 -0.04484 1.66991 A29 1.65902 0.00155 0.00000 0.00261 0.00419 1.66321 A30 2.04020 0.00060 0.00000 0.03273 0.03164 2.07185 A31 2.02804 -0.00202 0.00000 -0.00670 -0.00551 2.02253 A32 1.99669 -0.00006 0.00000 0.00453 0.00376 2.00045 D1 0.91593 -0.00795 0.00000 -0.43077 -0.42761 0.48832 D2 -2.28907 -0.01126 0.00000 -0.54626 -0.54133 -2.83041 D3 0.80131 -0.00491 0.00000 -0.08318 -0.08648 0.71483 D4 -2.40369 -0.00823 0.00000 -0.19866 -0.20020 -2.60389 D5 -2.42389 -0.00293 0.00000 -0.10752 -0.11231 -2.53621 D6 0.65429 -0.00625 0.00000 -0.22300 -0.22603 0.42826 D7 -0.66546 0.00308 0.00000 0.12188 0.11848 -0.54698 D8 1.42681 0.00282 0.00000 0.10322 0.10094 1.52775 D9 -2.81757 0.00325 0.00000 0.10894 0.10869 -2.70888 D10 2.66375 -0.00107 0.00000 0.16625 0.16349 2.82724 D11 -1.52717 -0.00133 0.00000 0.14760 0.14595 -1.38122 D12 0.51165 -0.00090 0.00000 0.15332 0.15370 0.66534 D13 1.84640 -0.00323 0.00000 0.01767 0.02061 1.86701 D14 -1.31652 0.00093 0.00000 0.15955 0.16226 -1.15425 D15 -0.77394 0.00554 0.00000 0.17408 0.17769 -0.59626 D16 2.34632 0.00970 0.00000 0.31596 0.31935 2.66567 D17 -2.40089 -0.00111 0.00000 0.09580 0.09673 -2.30416 D18 0.71938 0.00304 0.00000 0.23768 0.23839 0.95776 D19 0.58317 -0.00499 0.00000 -0.08384 -0.08292 0.50025 D20 2.73843 -0.00425 0.00000 -0.07393 -0.07422 2.66421 D21 -1.52736 -0.00426 0.00000 -0.07647 -0.07675 -1.60411 D22 -2.06304 0.00384 0.00000 0.06929 0.07107 -1.99197 D23 0.09221 0.00457 0.00000 0.07920 0.07977 0.17198 D24 2.10961 0.00457 0.00000 0.07666 0.07724 2.18685 D25 2.38817 0.00045 0.00000 -0.00710 -0.00498 2.38319 D26 -1.73976 0.00118 0.00000 0.00281 0.00372 -1.73604 D27 0.27763 0.00118 0.00000 0.00027 0.00119 0.27883 D28 -0.41073 -0.00056 0.00000 -0.04066 -0.03585 -0.44658 D29 2.79492 0.00276 0.00000 0.07409 0.07390 2.86881 D30 2.75288 -0.00485 0.00000 -0.18725 -0.18145 2.57143 D31 -0.32466 -0.00153 0.00000 -0.07250 -0.07170 -0.39637 D32 0.03187 -0.00016 0.00000 -0.04185 -0.03946 -0.00759 D33 -1.92740 -0.00007 0.00000 -0.00100 0.00304 -1.92435 D34 1.91265 0.00199 0.00000 -0.04463 -0.04134 1.87131 D35 0.17534 0.00082 0.00000 0.03836 0.03348 0.20883 D36 -1.78393 0.00092 0.00000 0.07920 0.07599 -1.70794 D37 2.05612 0.00298 0.00000 0.03558 0.03161 2.08772 D38 -1.50806 0.00060 0.00000 0.02417 0.02375 -1.48432 D39 2.81585 0.00070 0.00000 0.06502 0.06625 2.88210 D40 0.37271 0.00275 0.00000 0.02139 0.02187 0.39458 D41 1.77578 -0.00241 0.00000 -0.08929 -0.09116 1.68462 D42 -0.18349 -0.00231 0.00000 -0.04844 -0.04865 -0.23214 D43 -2.62663 -0.00026 0.00000 -0.09207 -0.09303 -2.71966 Item Value Threshold Converged? Maximum Force 0.028761 0.000450 NO RMS Force 0.004686 0.000300 NO Maximum Displacement 0.345283 0.001800 NO RMS Displacement 0.102129 0.001200 NO Predicted change in Energy=-2.797591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848520 -0.924478 1.518500 2 6 0 -0.987978 2.011842 0.154281 3 6 0 -2.032560 1.025469 0.040826 4 6 0 -2.496833 -0.088610 0.713442 5 1 0 -0.974543 -0.642706 2.120608 6 1 0 -0.170297 1.885332 -0.585128 7 1 0 -2.549623 1.176941 -0.934023 8 1 0 -3.519737 -0.400507 0.408247 9 6 0 -0.318187 1.874469 2.803267 10 6 0 -0.245258 2.756254 1.747774 11 1 0 -1.224805 1.807489 3.413901 12 1 0 0.509138 1.225875 3.101781 13 1 0 0.744566 2.981696 1.312073 14 1 0 -0.939108 3.620485 1.790066 15 1 0 -2.136785 -1.981897 1.500818 16 1 0 -1.472493 3.008729 0.011602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.350164 0.000000 3 C 2.453504 1.441164 0.000000 4 C 1.329324 2.645978 1.381714 0.000000 5 H 1.098074 3.303520 2.868397 2.145811 0.000000 6 H 3.890593 1.109654 2.144576 3.315946 3.789300 7 H 3.304901 2.078509 1.113835 2.078111 3.888800 8 H 2.073685 3.506241 2.092869 1.112095 3.077150 9 C 3.438990 2.735803 3.360202 3.601048 2.689423 10 C 4.021294 1.909189 3.017240 3.772623 3.496254 11 H 3.383076 3.274594 3.555511 3.536343 2.781851 12 H 3.562211 3.398067 3.983696 4.058065 2.579845 13 H 4.693069 2.298436 3.627026 4.504642 4.092108 14 H 4.643001 2.294758 3.315054 4.164494 4.276132 15 H 1.096150 4.368394 3.344651 2.081857 1.878399 16 H 4.228741 1.117540 2.061031 3.336969 4.246038 6 7 8 9 10 6 H 0.000000 7 H 2.506937 0.000000 8 H 4.174997 2.287171 0.000000 9 C 3.391638 4.408309 4.600170 0.000000 10 C 2.491296 3.872514 4.741486 1.377290 0.000000 11 H 4.136457 4.588810 4.379031 1.095133 2.153055 12 H 3.806549 5.064200 5.111954 1.092818 2.178189 13 H 2.374523 4.376502 5.517289 2.139872 1.104722 14 H 3.040291 3.998166 4.973675 2.112034 1.109104 15 H 4.813907 4.009631 2.367923 4.458165 5.107733 16 H 1.820390 2.325911 3.996427 3.226819 2.141061 11 12 13 14 15 11 H 0.000000 12 H 1.855330 0.000000 13 H 3.110444 2.518211 0.000000 14 H 2.450595 3.090658 1.863140 0.000000 15 H 4.341779 4.455759 5.742392 5.736268 0.000000 16 H 3.616624 4.081009 2.570468 1.954912 5.250276 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 -1.848655 -1.105363 -0.263407 2 6 0 0.569348 1.213193 -0.297467 3 6 0 -0.810612 1.088032 0.098766 4 6 0 -1.759661 0.101550 0.286633 5 1 0 -0.984754 -1.684538 -0.615541 6 1 0 0.706730 1.633296 -1.315294 7 1 0 -1.240762 2.111473 0.189151 8 1 0 -2.645786 0.439136 0.867644 9 6 0 1.557653 -1.294654 0.170050 10 6 0 2.004238 0.002685 0.050040 11 1 0 1.182840 -1.670305 1.128026 12 1 0 1.573756 -2.013523 -0.652882 13 1 0 2.598379 0.279245 -0.839298 14 1 0 2.326058 0.492979 0.991398 15 1 0 -2.848845 -1.501122 -0.474452 16 1 0 1.058519 1.880696 0.453564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0455802 2.3732194 1.7256861 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7890218708 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002773 0.000507 0.001250 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.238861493757 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0113 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 0.021558430 -0.015006738 0.022280013 2 6 -0.016605064 0.011408752 0.005824159 3 6 0.012624329 0.023156299 -0.001307749 4 6 -0.025699154 0.012494752 -0.008941861 5 1 0.001790912 -0.001710205 -0.003470779 6 1 -0.000879115 -0.001144391 -0.003932647 7 1 0.008981415 -0.010556618 -0.009540864 8 1 0.000412261 -0.003250034 -0.006543511 9 6 -0.003460585 -0.002266716 -0.003652775 10 6 -0.002238105 -0.013402770 -0.006435336 11 1 -0.000152051 -0.001003885 0.000618375 12 1 -0.000161450 -0.002862804 -0.003380624 13 1 0.001246873 0.000669610 -0.000457408 14 1 0.001503833 0.001229026 0.000910762 15 1 -0.002102715 -0.001526271 0.010458821 16 1 0.003180187 0.003771993 0.007571423 ------------------------------------------------------------------- Cartesian Forces: Max 0.025699154 RMS 0.009213447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037738580 RMS 0.005596175 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05601 -0.00628 -0.00089 0.00216 0.00814 Eigenvalues --- 0.01191 0.01267 0.01507 0.01621 0.01777 Eigenvalues --- 0.02101 0.02713 0.03234 0.03583 0.03944 Eigenvalues --- 0.04043 0.04580 0.04866 0.05121 0.05639 Eigenvalues --- 0.06266 0.06972 0.07349 0.09237 0.09912 Eigenvalues --- 0.10531 0.11514 0.12400 0.24154 0.27216 Eigenvalues --- 0.29355 0.31511 0.37524 0.38663 0.38851 Eigenvalues --- 0.39961 0.40222 0.41047 0.42302 0.43235 Eigenvalues --- 0.43301 0.60012 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D39 D36 1 0.74993 0.27720 0.20801 0.17151 0.15382 D17 A11 R12 D33 D43 1 0.15121 -0.13747 0.13725 0.13380 -0.13246 RFO step: Lambda0=1.038695419D-04 Lambda=-3.21523535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.09489905 RMS(Int)= 0.01372734 Iteration 2 RMS(Cart)= 0.01204542 RMS(Int)= 0.00159770 Iteration 3 RMS(Cart)= 0.00024133 RMS(Int)= 0.00157359 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00157359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51206 0.03774 0.00000 0.13940 0.13929 2.65135 R2 2.07506 -0.00409 0.00000 -0.02297 -0.02071 2.05435 R3 6.49875 -0.00628 0.00000 -0.02491 -0.02799 6.47076 R4 2.07142 0.00186 0.00000 0.00063 0.00063 2.07206 R5 2.72341 -0.00664 0.00000 -0.06106 -0.06125 2.66215 R6 2.09694 0.00210 0.00000 0.01459 0.01459 2.11153 R7 3.60784 -0.00967 0.00000 -0.16684 -0.16637 3.44147 R8 2.11184 0.00102 0.00000 0.00195 0.00195 2.11380 R9 2.61106 0.01986 0.00000 0.03949 0.03906 2.65012 R10 2.10484 0.00275 0.00000 0.00892 0.00892 2.11376 R11 2.10156 0.00233 0.00000 -0.00338 -0.00338 2.09817 R12 5.08227 -0.00283 0.00000 -0.05135 -0.04848 5.03379 R13 2.60270 -0.00129 0.00000 -0.00701 -0.00654 2.59617 R14 2.06950 0.00053 0.00000 0.00238 0.00238 2.07189 R15 2.06513 0.00065 0.00000 0.00137 0.00137 2.06650 R16 2.08762 0.00143 0.00000 0.00724 0.00724 2.09486 R17 2.09590 0.00005 0.00000 0.00693 0.00693 2.10283 A1 2.16385 -0.00137 0.00000 -0.03177 -0.03469 2.12917 A2 1.50225 -0.00217 0.00000 0.00926 0.00521 1.50746 A3 2.05844 0.00604 0.00000 0.02747 0.02949 2.08793 A4 2.05522 -0.00451 0.00000 0.00085 0.00136 2.05657 A5 2.70971 -0.00380 0.00000 -0.03919 -0.03743 2.67228 A6 1.98626 -0.00262 0.00000 -0.07000 -0.06923 1.91703 A7 2.23260 0.00105 0.00000 0.06157 0.05959 2.29220 A8 1.86109 0.00508 0.00000 0.05644 0.05626 1.91736 A9 1.89014 -0.00044 0.00000 -0.02433 -0.02405 1.86609 A10 1.91357 0.00071 0.00000 0.02008 0.02066 1.93423 A11 1.49814 -0.00270 0.00000 -0.01491 -0.01677 1.48137 A12 2.42963 -0.00197 0.00000 0.03727 0.03091 2.46054 A13 1.88841 0.00174 0.00000 -0.01412 -0.01416 1.87425 A14 1.96029 -0.00009 0.00000 -0.03415 -0.03367 1.92662 A15 2.26261 -0.00186 0.00000 0.00813 0.00354 2.26615 A16 2.02465 0.00163 0.00000 -0.01296 -0.01060 2.01405 A17 1.98407 0.00020 0.00000 0.00093 0.00290 1.98697 A18 1.83210 0.00397 0.00000 0.02350 0.02229 1.85438 A19 1.35936 -0.00021 0.00000 -0.00850 -0.00956 1.34980 A20 1.52667 -0.00385 0.00000 -0.03866 -0.03668 1.48999 A21 2.00163 0.00457 0.00000 0.03154 0.02963 2.03126 A22 1.45277 -0.00106 0.00000 -0.02362 -0.02297 1.42981 A23 1.26464 -0.00347 0.00000 -0.02865 -0.02784 1.23680 A24 2.10634 -0.00033 0.00000 -0.00950 -0.00880 2.09753 A25 2.15224 0.00004 0.00000 0.01758 0.01704 2.16928 A26 2.02431 0.00029 0.00000 -0.00755 -0.00794 2.01637 A27 1.94916 0.00510 0.00000 0.01607 0.01343 1.96259 A28 1.66991 -0.00107 0.00000 -0.00269 -0.00318 1.66673 A29 1.66321 -0.00231 0.00000 0.02986 0.03274 1.69594 A30 2.07185 -0.00153 0.00000 0.01003 0.01104 2.08288 A31 2.02253 0.00012 0.00000 -0.02669 -0.02765 1.99489 A32 2.00045 0.00019 0.00000 -0.01104 -0.01157 1.98887 D1 0.48832 -0.00380 0.00000 -0.18817 -0.18775 0.30057 D2 -2.83041 -0.00400 0.00000 -0.21727 -0.21616 -3.04656 D3 0.71483 -0.00474 0.00000 -0.13711 -0.13696 0.57787 D4 -2.60389 -0.00495 0.00000 -0.16621 -0.16538 -2.76926 D5 -2.53621 -0.00511 0.00000 -0.15301 -0.15379 -2.69000 D6 0.42826 -0.00531 0.00000 -0.18211 -0.18220 0.24606 D7 -0.54698 0.00281 0.00000 0.14739 0.14582 -0.40116 D8 1.52775 0.00205 0.00000 0.13363 0.13254 1.66029 D9 -2.70888 0.00340 0.00000 0.13739 0.13630 -2.57257 D10 2.82724 0.00088 0.00000 0.15808 0.15766 2.98490 D11 -1.38122 0.00012 0.00000 0.14431 0.14439 -1.23683 D12 0.66534 0.00147 0.00000 0.14808 0.14815 0.81349 D13 1.86701 0.00309 0.00000 0.10719 0.10697 1.97397 D14 -1.15425 0.00703 0.00000 0.24660 0.24749 -0.90676 D15 -0.59626 0.00695 0.00000 0.18061 0.18208 -0.41418 D16 2.66567 0.01089 0.00000 0.32003 0.32260 2.98827 D17 -2.30416 0.00591 0.00000 0.12858 0.12682 -2.17735 D18 0.95776 0.00984 0.00000 0.26800 0.26734 1.22510 D19 0.50025 -0.00204 0.00000 -0.07147 -0.07324 0.42701 D20 2.66421 -0.00240 0.00000 -0.05524 -0.05700 2.60720 D21 -1.60411 -0.00273 0.00000 -0.06226 -0.06410 -1.66821 D22 -1.99197 0.00236 0.00000 0.01503 0.01519 -1.97678 D23 0.17198 0.00200 0.00000 0.03126 0.03143 0.20342 D24 2.18685 0.00168 0.00000 0.02425 0.02434 2.21119 D25 2.38319 0.00250 0.00000 -0.00034 -0.00066 2.38253 D26 -1.73604 0.00214 0.00000 0.01589 0.01558 -1.72046 D27 0.27883 0.00182 0.00000 0.00888 0.00848 0.28731 D28 -0.44658 0.00128 0.00000 0.00942 0.01110 -0.43548 D29 2.86881 0.00136 0.00000 0.03914 0.04027 2.90908 D30 2.57143 -0.00268 0.00000 -0.13263 -0.13100 2.44043 D31 -0.39637 -0.00260 0.00000 -0.10292 -0.10183 -0.49820 D32 -0.00759 0.00227 0.00000 -0.02530 -0.02839 -0.03598 D33 -1.92435 0.00091 0.00000 -0.03968 -0.04118 -1.96554 D34 1.87131 0.00269 0.00000 0.00698 0.00481 1.87612 D35 0.20883 0.00177 0.00000 -0.04134 -0.04281 0.16601 D36 -1.70794 0.00042 0.00000 -0.05572 -0.05561 -1.76355 D37 2.08772 0.00220 0.00000 -0.00906 -0.00961 2.07811 D38 -1.48432 0.00031 0.00000 -0.02665 -0.02767 -1.51199 D39 2.88210 -0.00104 0.00000 -0.04102 -0.04046 2.84164 D40 0.39458 0.00074 0.00000 0.00563 0.00553 0.40011 D41 1.68462 0.00023 0.00000 -0.05103 -0.05268 1.63195 D42 -0.23214 -0.00112 0.00000 -0.06540 -0.06547 -0.29761 D43 -2.71966 0.00066 0.00000 -0.01874 -0.01947 -2.73914 Item Value Threshold Converged? Maximum Force 0.037739 0.000450 NO RMS Force 0.005596 0.000300 NO Maximum Displacement 0.428567 0.001800 NO RMS Displacement 0.102755 0.001200 NO Predicted change in Energy=-2.742690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906401 -0.933939 1.607604 2 6 0 -1.045281 2.075297 0.211741 3 6 0 -2.006250 1.060266 0.036157 4 6 0 -2.513232 -0.081974 0.672502 5 1 0 -1.019873 -0.640247 2.164045 6 1 0 -0.239032 1.970867 -0.554797 7 1 0 -2.322835 1.081633 -1.036450 8 1 0 -3.464565 -0.453469 0.236917 9 6 0 -0.269321 1.846702 2.753462 10 6 0 -0.264411 2.745379 1.714343 11 1 0 -1.134636 1.783951 3.423814 12 1 0 0.552335 1.161279 2.979102 13 1 0 0.696297 3.007087 1.227064 14 1 0 -0.950658 3.610202 1.853647 15 1 0 -2.240363 -1.975147 1.689055 16 1 0 -1.534798 3.078495 0.139830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.427165 0.000000 3 C 2.540919 1.408751 0.000000 4 C 1.403033 2.649717 1.402383 0.000000 5 H 1.087113 3.344595 2.896997 2.183229 0.000000 6 H 3.986727 1.117374 2.074001 3.300364 3.849640 7 H 3.350667 2.043892 1.118556 2.076235 3.860796 8 H 2.130143 3.499747 2.111488 1.110306 3.118530 9 C 3.424177 2.667342 3.319511 3.617364 2.663767 10 C 4.030497 1.821148 2.947867 3.759861 3.497916 11 H 3.358745 3.226497 3.572066 3.598878 2.734397 12 H 3.509463 3.323566 3.900960 4.032838 2.526193 13 H 4.738200 2.220857 3.537250 4.488977 4.138383 14 H 4.650075 2.249609 3.304500 4.179582 4.262330 15 H 1.096484 4.474011 3.464190 2.166088 1.870072 16 H 4.288598 1.118572 2.075154 3.351065 4.265165 6 7 8 9 10 6 H 0.000000 7 H 2.316238 0.000000 8 H 4.111968 2.298163 0.000000 9 C 3.310726 4.377862 4.672619 0.000000 10 C 2.397813 3.817331 4.759874 1.373831 0.000000 11 H 4.082449 4.668943 4.537723 1.096394 2.145677 12 H 3.710814 4.939393 5.124693 1.093544 2.185421 13 H 2.263542 4.236275 5.501692 2.146812 1.108554 14 H 2.999072 4.077890 5.044499 2.093757 1.112771 15 H 4.960969 4.096228 2.433697 4.429954 5.117459 16 H 1.840748 2.447875 4.025941 3.154333 2.050351 11 12 13 14 15 11 H 0.000000 12 H 1.852393 0.000000 13 H 3.110320 2.548994 0.000000 14 H 2.415464 3.085914 1.862476 0.000000 15 H 4.285188 4.393239 5.801729 5.734680 0.000000 16 H 3.552539 4.011647 2.482934 1.887088 5.332655 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 -1.898219 -1.121161 -0.197666 2 6 0 0.642861 1.178386 -0.219069 3 6 0 -0.736702 1.123892 0.060960 4 6 0 -1.772579 0.199532 0.258939 5 1 0 -1.044887 -1.688950 -0.559957 6 1 0 0.806881 1.618261 -1.233037 7 1 0 -1.155224 2.145182 -0.120627 8 1 0 -2.693776 0.643524 0.691427 9 6 0 1.505551 -1.323229 0.116186 10 6 0 1.974499 -0.033376 0.054702 11 1 0 1.151484 -1.736183 1.068124 12 1 0 1.455380 -2.001993 -0.739735 13 1 0 2.585229 0.281672 -0.815152 14 1 0 2.332091 0.370715 1.027891 15 1 0 -2.895850 -1.557007 -0.328234 16 1 0 1.166206 1.780516 0.564993 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0451963 2.3993986 1.7177990 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8683341693 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.002554 0.000586 0.015521 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.223923962606 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0106 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 -0.024065376 0.044432047 -0.045247333 2 6 -0.003174700 0.020252870 0.006526631 3 6 0.000185229 -0.015680247 0.001861189 4 6 0.020016480 -0.035184279 0.042290516 5 1 0.003313864 0.001653057 0.002362720 6 1 -0.000522960 0.004324019 -0.003889687 7 1 0.005912362 -0.008853372 -0.004511342 8 1 0.001934688 -0.000842707 -0.001010357 9 6 -0.002593475 -0.007876570 0.003278832 10 6 -0.001751104 -0.008776828 -0.007886219 11 1 0.000262440 -0.001101782 0.000747503 12 1 -0.000231595 -0.001533724 -0.003957472 13 1 0.002268341 0.000618133 0.002191362 14 1 0.002746723 0.002790917 0.002301910 15 1 -0.002896911 0.004224459 0.004375466 16 1 -0.001404005 0.001554007 0.000566280 ------------------------------------------------------------------- Cartesian Forces: Max 0.045247333 RMS 0.013885923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062119191 RMS 0.007175834 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05588 -0.01838 -0.00196 0.00217 0.00832 Eigenvalues --- 0.01160 0.01277 0.01555 0.01637 0.01781 Eigenvalues --- 0.02147 0.02733 0.03214 0.03557 0.03944 Eigenvalues --- 0.04035 0.04581 0.04786 0.05125 0.05648 Eigenvalues --- 0.06290 0.07048 0.07252 0.09233 0.09877 Eigenvalues --- 0.10643 0.11545 0.12425 0.26276 0.27624 Eigenvalues --- 0.29364 0.35036 0.37522 0.38663 0.38852 Eigenvalues --- 0.40003 0.40427 0.41476 0.42302 0.43243 Eigenvalues --- 0.43387 0.60167 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D39 D36 1 0.75239 0.27007 0.20611 0.17095 0.15717 D17 R12 A11 D43 D33 1 0.15042 0.13943 -0.13666 -0.13168 0.13067 RFO step: Lambda0=2.054110373D-05 Lambda=-4.32070301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.07159749 RMS(Int)= 0.00473945 Iteration 2 RMS(Cart)= 0.00467977 RMS(Int)= 0.00099707 Iteration 3 RMS(Cart)= 0.00002957 RMS(Int)= 0.00099657 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65135 -0.06212 0.00000 -0.18582 -0.18636 2.46499 R2 2.05435 0.00157 0.00000 0.02712 0.02747 2.08181 R3 6.47076 -0.00524 0.00000 -0.09180 -0.09175 6.37900 R4 2.07206 -0.00280 0.00000 0.00259 0.00259 2.07464 R5 2.66215 0.01407 0.00000 0.02731 0.02705 2.68920 R6 2.11153 0.00189 0.00000 0.00824 0.00824 2.11977 R7 3.44147 -0.00135 0.00000 -0.08466 -0.08493 3.35654 R8 2.11380 0.00197 0.00000 0.00239 0.00239 2.11619 R9 2.65012 -0.00104 0.00000 0.00840 0.00811 2.65823 R10 2.11376 0.00248 0.00000 0.00615 0.00615 2.11991 R11 2.09817 -0.00098 0.00000 0.00672 0.00672 2.10490 R12 5.03379 -0.00603 0.00000 -0.12054 -0.12016 4.91363 R13 2.59617 0.00144 0.00000 0.01227 0.01258 2.60874 R14 2.07189 0.00031 0.00000 -0.00053 -0.00053 2.07136 R15 2.06650 -0.00003 0.00000 -0.00163 -0.00163 2.06486 R16 2.09486 0.00115 0.00000 0.00577 0.00577 2.10064 R17 2.10283 0.00076 0.00000 0.00669 0.00669 2.10952 A1 2.12917 0.00547 0.00000 0.02235 0.02178 2.15095 A2 1.50746 0.00565 0.00000 0.02713 0.02568 1.53314 A3 2.08793 -0.00249 0.00000 0.01909 0.01980 2.10773 A4 2.05657 -0.00301 0.00000 -0.03947 -0.03973 2.01684 A5 2.67228 -0.00316 0.00000 -0.04474 -0.04383 2.62845 A6 1.91703 0.00077 0.00000 -0.03543 -0.03419 1.88284 A7 2.29220 -0.00427 0.00000 -0.00012 -0.00432 2.28787 A8 1.91736 0.00184 0.00000 0.00061 -0.00027 1.91709 A9 1.86609 0.00043 0.00000 -0.00813 -0.00815 1.85794 A10 1.93423 -0.00177 0.00000 0.00609 0.00574 1.93997 A11 1.48137 0.00359 0.00000 0.06268 0.06373 1.54511 A12 2.46054 0.00371 0.00000 0.03217 0.02920 2.48974 A13 1.87425 0.00109 0.00000 -0.01058 -0.00956 1.86470 A14 1.92662 -0.00501 0.00000 -0.03039 -0.02905 1.89756 A15 2.26615 0.00295 0.00000 0.02322 0.02168 2.28782 A16 2.01405 -0.00220 0.00000 0.00377 0.00456 2.01861 A17 1.98697 -0.00093 0.00000 -0.02884 -0.02802 1.95895 A18 1.85438 -0.00086 0.00000 0.00928 0.00837 1.86275 A19 1.34980 -0.00084 0.00000 -0.01055 -0.00891 1.34089 A20 1.48999 0.00050 0.00000 -0.01085 -0.01176 1.47823 A21 2.03126 -0.00011 0.00000 0.03171 0.03108 2.06234 A22 1.42981 -0.00109 0.00000 -0.02881 -0.02855 1.40126 A23 1.23680 0.00013 0.00000 -0.01250 -0.01205 1.22475 A24 2.09753 -0.00009 0.00000 -0.00501 -0.00507 2.09246 A25 2.16928 -0.00046 0.00000 0.00010 0.00021 2.16949 A26 2.01637 0.00055 0.00000 0.00494 0.00479 2.02116 A27 1.96259 -0.00448 0.00000 0.00149 -0.00048 1.96211 A28 1.66673 0.00064 0.00000 0.00978 0.01183 1.67856 A29 1.69594 0.00604 0.00000 0.05266 0.05258 1.74852 A30 2.08288 0.00188 0.00000 -0.00533 -0.00646 2.07643 A31 1.99489 -0.00259 0.00000 -0.02780 -0.02698 1.96791 A32 1.98887 -0.00045 0.00000 -0.00796 -0.00935 1.97952 D1 0.30057 -0.00162 0.00000 -0.06440 -0.06452 0.23605 D2 -3.04656 -0.00292 0.00000 -0.07976 -0.07924 -3.12581 D3 0.57787 -0.00080 0.00000 -0.07624 -0.07795 0.49992 D4 -2.76926 -0.00210 0.00000 -0.09160 -0.09267 -2.86193 D5 -2.69000 -0.00108 0.00000 -0.07658 -0.07688 -2.76687 D6 0.24606 -0.00239 0.00000 -0.09194 -0.09160 0.15446 D7 -0.40116 0.00185 0.00000 0.07719 0.07711 -0.32405 D8 1.66029 0.00166 0.00000 0.06882 0.06904 1.72932 D9 -2.57257 0.00226 0.00000 0.07938 0.07960 -2.49297 D10 2.98490 0.00121 0.00000 0.05315 0.05300 3.03790 D11 -1.23683 0.00103 0.00000 0.04477 0.04492 -1.19191 D12 0.81349 0.00163 0.00000 0.05533 0.05549 0.86898 D13 1.97397 0.00160 0.00000 0.11346 0.11451 2.08848 D14 -0.90676 0.00373 0.00000 0.17250 0.17310 -0.73366 D15 -0.41418 0.00572 0.00000 0.18891 0.18943 -0.22475 D16 2.98827 0.00785 0.00000 0.24795 0.24803 -3.04689 D17 -2.17735 0.00109 0.00000 0.09832 0.09968 -2.07766 D18 1.22510 0.00323 0.00000 0.15736 0.15828 1.38339 D19 0.42701 -0.00595 0.00000 -0.13561 -0.13406 0.29295 D20 2.60720 -0.00523 0.00000 -0.13558 -0.13494 2.47227 D21 -1.66821 -0.00458 0.00000 -0.13323 -0.13230 -1.80051 D22 -1.97678 -0.00209 0.00000 -0.05312 -0.05182 -2.02860 D23 0.20342 -0.00137 0.00000 -0.05309 -0.05270 0.15072 D24 2.21119 -0.00072 0.00000 -0.05074 -0.05006 2.16113 D25 2.38253 -0.00129 0.00000 -0.07761 -0.07645 2.30609 D26 -1.72046 -0.00057 0.00000 -0.07758 -0.07732 -1.79778 D27 0.28731 0.00008 0.00000 -0.07523 -0.07468 0.21263 D28 -0.43548 -0.00246 0.00000 -0.02015 -0.01984 -0.45532 D29 2.90908 -0.00104 0.00000 -0.00798 -0.00840 2.90069 D30 2.44043 -0.00404 0.00000 -0.07816 -0.07712 2.36331 D31 -0.49820 -0.00262 0.00000 -0.06599 -0.06567 -0.56387 D32 -0.03598 -0.00323 0.00000 0.00128 0.00375 -0.03223 D33 -1.96554 -0.00191 0.00000 -0.00927 -0.00727 -1.97280 D34 1.87612 -0.00003 0.00000 0.05139 0.05270 1.92883 D35 0.16601 -0.00326 0.00000 -0.00984 -0.00927 0.15675 D36 -1.76355 -0.00195 0.00000 -0.02040 -0.02028 -1.78383 D37 2.07811 -0.00007 0.00000 0.04026 0.03969 2.11780 D38 -1.51199 -0.00174 0.00000 0.00977 0.01086 -1.50113 D39 2.84164 -0.00043 0.00000 -0.00079 -0.00016 2.84148 D40 0.40011 0.00145 0.00000 0.05987 0.05981 0.45992 D41 1.63195 -0.00337 0.00000 -0.00576 -0.00507 1.62688 D42 -0.29761 -0.00205 0.00000 -0.01631 -0.01608 -0.31370 D43 -2.73914 -0.00017 0.00000 0.04435 0.04389 -2.69525 Item Value Threshold Converged? Maximum Force 0.062119 0.000450 NO RMS Force 0.007176 0.000300 NO Maximum Displacement 0.281854 0.001800 NO RMS Displacement 0.073718 0.001200 NO Predicted change in Energy=-2.554953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.961485 -0.878765 1.606904 2 6 0 -1.082132 2.132926 0.239141 3 6 0 -1.977540 1.041976 0.056970 4 6 0 -2.479151 -0.110471 0.688621 5 1 0 -1.077344 -0.598048 2.201145 6 1 0 -0.303728 2.077820 -0.566676 7 1 0 -2.173684 0.963026 -1.044732 8 1 0 -3.382178 -0.513130 0.175690 9 6 0 -0.257016 1.814425 2.718816 10 6 0 -0.259611 2.737782 1.692586 11 1 0 -1.109989 1.757911 3.404901 12 1 0 0.549832 1.101038 2.903268 13 1 0 0.700378 2.988213 1.191206 14 1 0 -0.888938 3.631847 1.917844 15 1 0 -2.314649 -1.909542 1.741268 16 1 0 -1.645787 3.099374 0.191082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.422619 0.000000 3 C 2.468157 1.423065 0.000000 4 C 1.304414 2.680770 1.406673 0.000000 5 H 1.101649 3.362693 2.845614 2.119085 0.000000 6 H 4.026662 1.121735 2.064838 3.331194 3.926778 7 H 3.235491 2.051459 1.121808 2.061606 3.764922 8 H 2.049495 3.506544 2.098918 1.113863 3.069518 9 C 3.375624 2.632688 3.262254 3.572786 2.600182 10 C 3.997891 1.776202 2.915867 3.747913 3.472043 11 H 3.303014 3.188016 3.531834 3.569823 2.645872 12 H 3.450637 3.290239 3.806903 3.942988 2.455112 13 H 4.712944 2.194375 3.499368 4.468091 4.128140 14 H 4.646791 2.258789 3.369768 4.247906 4.243556 15 H 1.097853 4.485202 3.414961 2.090881 1.860760 16 H 4.234361 1.119839 2.088285 3.353379 4.246695 6 7 8 9 10 6 H 0.000000 7 H 2.228910 0.000000 8 H 4.091575 2.264713 0.000000 9 C 3.296364 4.308455 4.653132 0.000000 10 C 2.354095 3.782373 4.756031 1.380486 0.000000 11 H 4.065196 4.643547 4.555028 1.096115 2.148328 12 H 3.704481 4.798259 5.050339 1.092679 2.190862 13 H 2.219728 4.166657 5.473385 2.151272 1.111610 14 H 2.988362 4.189276 5.141224 2.084203 1.116309 15 H 5.026875 4.004163 2.353852 4.365477 5.081651 16 H 1.849025 2.523865 4.008176 3.157407 2.075271 11 12 13 14 15 11 H 0.000000 12 H 1.854218 0.000000 13 H 3.113120 2.552498 0.000000 14 H 2.402465 3.073453 1.862308 0.000000 15 H 4.203463 4.314985 5.777626 5.724581 0.000000 16 H 3.523526 4.021199 2.552860 1.959095 5.285802 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 -1.902341 -1.053491 -0.149299 2 6 0 0.694046 1.176548 -0.144936 3 6 0 -0.714897 1.101900 0.040599 4 6 0 -1.772946 0.191819 0.216703 5 1 0 -1.059713 -1.670582 -0.499735 6 1 0 0.885669 1.682126 -1.127769 7 1 0 -1.138531 2.087517 -0.287344 8 1 0 -2.705678 0.691819 0.564126 9 6 0 1.454191 -1.334551 0.073255 10 6 0 1.963103 -0.051607 0.044863 11 1 0 1.104379 -1.762593 1.019764 12 1 0 1.356934 -1.978008 -0.804499 13 1 0 2.570169 0.267579 -0.829932 14 1 0 2.396887 0.262559 1.024289 15 1 0 -2.896068 -1.510073 -0.245839 16 1 0 1.159017 1.745952 0.699825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2336643 2.4324607 1.7423022 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5839618490 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.005065 0.000581 0.008052 Ang= -1.09 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) = 0.211924479569 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0100 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 0.032276513 -0.026553343 0.041501724 2 6 -0.016679200 0.003591671 0.005165325 3 6 0.018691497 0.007501679 -0.009735860 4 6 -0.031255441 0.029042207 -0.033977155 5 1 -0.001592535 -0.000484741 0.001075967 6 1 -0.001433823 0.005969396 -0.001651934 7 1 0.005400160 -0.006160409 -0.001476894 8 1 -0.002317668 0.001456541 -0.002573452 9 6 -0.002463127 -0.005160248 -0.000173486 10 6 -0.002307140 -0.009841565 -0.005018871 11 1 0.000644854 -0.000835039 0.001213104 12 1 -0.000110187 -0.001508863 -0.003807678 13 1 0.001789294 0.000396997 0.003179670 14 1 0.002136975 0.001143385 -0.001860756 15 1 -0.002197334 0.000486670 0.005828227 16 1 -0.000582839 0.000955661 0.002312070 ------------------------------------------------------------------- Cartesian Forces: Max 0.041501724 RMS 0.012614407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059841562 RMS 0.006831792 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05608 -0.02899 -0.00153 0.00287 0.00847 Eigenvalues --- 0.01156 0.01312 0.01607 0.01677 0.01828 Eigenvalues --- 0.02207 0.02768 0.03202 0.03531 0.03938 Eigenvalues --- 0.04082 0.04582 0.04792 0.05124 0.05650 Eigenvalues --- 0.06367 0.07033 0.07230 0.09221 0.09880 Eigenvalues --- 0.10612 0.11561 0.12336 0.26888 0.28612 Eigenvalues --- 0.29325 0.37517 0.38661 0.38835 0.38902 Eigenvalues --- 0.40023 0.40673 0.42300 0.43124 0.43244 Eigenvalues --- 0.47824 0.61380 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D39 D36 1 0.76052 0.29085 0.18259 0.16841 0.16140 R12 A11 D43 D17 D33 1 0.15024 -0.14530 -0.13687 0.13269 0.12663 RFO step: Lambda0=4.208142056D-04 Lambda=-4.35996643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.08091379 RMS(Int)= 0.00856695 Iteration 2 RMS(Cart)= 0.00979141 RMS(Int)= 0.00157221 Iteration 3 RMS(Cart)= 0.00010651 RMS(Int)= 0.00156979 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00156979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46499 0.05984 0.00000 0.16924 0.16962 2.63461 R2 2.08181 -0.00286 0.00000 -0.03100 -0.02972 2.05209 R3 6.37900 -0.00772 0.00000 -0.14752 -0.14802 6.23098 R4 2.07464 0.00096 0.00000 -0.00221 -0.00221 2.07243 R5 2.68920 -0.00632 0.00000 -0.04856 -0.04898 2.64022 R6 2.11977 -0.00010 0.00000 0.00270 0.00270 2.12247 R7 3.35654 -0.00188 0.00000 0.03023 0.03057 3.38711 R8 2.11619 0.00102 0.00000 0.00585 0.00585 2.12204 R9 2.65823 0.00983 0.00000 0.00675 0.00586 2.66409 R10 2.11991 0.00094 0.00000 0.00886 0.00886 2.12877 R11 2.10490 0.00254 0.00000 -0.00022 -0.00022 2.10468 R12 4.91363 -0.00242 0.00000 -0.06830 -0.06810 4.84553 R13 2.60874 0.00152 0.00000 -0.00166 -0.00132 2.60742 R14 2.07136 0.00030 0.00000 -0.00073 -0.00073 2.07063 R15 2.06486 0.00026 0.00000 -0.00116 -0.00116 2.06370 R16 2.10064 0.00020 0.00000 0.00397 0.00397 2.10461 R17 2.10952 -0.00066 0.00000 0.00074 0.00074 2.11026 A1 2.15095 0.00042 0.00000 0.04372 0.04324 2.19419 A2 1.53314 -0.00247 0.00000 0.02238 0.02060 1.55374 A3 2.10773 0.00350 0.00000 -0.00220 -0.00208 2.10565 A4 2.01684 -0.00371 0.00000 -0.04673 -0.04690 1.96994 A5 2.62845 -0.00090 0.00000 -0.01767 -0.01607 2.61238 A6 1.88284 0.00272 0.00000 0.05123 0.04963 1.93247 A7 2.28787 -0.00109 0.00000 -0.03043 -0.03414 2.25373 A8 1.91709 0.00046 0.00000 0.00208 0.00412 1.92121 A9 1.85794 -0.00300 0.00000 -0.06258 -0.06017 1.79777 A10 1.93997 -0.00167 0.00000 -0.01881 -0.01822 1.92175 A11 1.54511 0.00209 0.00000 0.05615 0.05651 1.60162 A12 2.48974 -0.00253 0.00000 0.01179 0.00716 2.49690 A13 1.86470 0.00276 0.00000 0.01804 0.02081 1.88551 A14 1.89756 -0.00029 0.00000 -0.02905 -0.02739 1.87017 A15 2.28782 -0.00377 0.00000 -0.01117 -0.01369 2.27413 A16 2.01861 0.00456 0.00000 0.01746 0.01811 2.03672 A17 1.95895 -0.00071 0.00000 -0.00774 -0.00584 1.95311 A18 1.86275 0.00276 0.00000 0.01042 0.00919 1.87194 A19 1.34089 -0.00034 0.00000 -0.02005 -0.01925 1.32164 A20 1.47823 -0.00211 0.00000 -0.02707 -0.02689 1.45134 A21 2.06234 0.00421 0.00000 0.03200 0.03166 2.09399 A22 1.40126 -0.00174 0.00000 -0.03552 -0.03681 1.36445 A23 1.22475 -0.00195 0.00000 -0.03024 -0.02814 1.19662 A24 2.09246 -0.00015 0.00000 0.00444 0.00507 2.09753 A25 2.16949 -0.00038 0.00000 -0.01115 -0.01211 2.15738 A26 2.02116 0.00053 0.00000 0.00619 0.00558 2.02674 A27 1.96211 0.00818 0.00000 0.04940 0.04734 2.00945 A28 1.67856 -0.00149 0.00000 -0.01371 -0.01384 1.66472 A29 1.74852 -0.00354 0.00000 -0.01080 -0.00942 1.73910 A30 2.07643 -0.00315 0.00000 -0.01509 -0.01341 2.06301 A31 1.96791 0.00005 0.00000 0.00496 0.00369 1.97160 A32 1.97952 0.00050 0.00000 -0.01078 -0.01119 1.96834 D1 0.23605 -0.00013 0.00000 -0.08745 -0.08909 0.14696 D2 -3.12581 0.00046 0.00000 -0.09660 -0.09765 3.05973 D3 0.49992 -0.00212 0.00000 -0.04617 -0.04957 0.45035 D4 -2.86193 -0.00153 0.00000 -0.05532 -0.05813 -2.92007 D5 -2.76687 -0.00179 0.00000 -0.03686 -0.03965 -2.80653 D6 0.15446 -0.00120 0.00000 -0.04601 -0.04821 0.10624 D7 -0.32405 0.00269 0.00000 0.10658 0.10473 -0.21932 D8 1.72932 0.00217 0.00000 0.10579 0.10483 1.83415 D9 -2.49297 0.00347 0.00000 0.12544 0.12470 -2.36828 D10 3.03790 0.00129 0.00000 0.08328 0.08167 3.11957 D11 -1.19191 0.00077 0.00000 0.08248 0.08177 -1.11014 D12 0.86898 0.00206 0.00000 0.10213 0.10164 0.97062 D13 2.08848 0.00423 0.00000 0.19240 0.18968 2.27816 D14 -0.73366 0.00415 0.00000 0.19341 0.19077 -0.54288 D15 -0.22475 0.00699 0.00000 0.26782 0.26602 0.04126 D16 -3.04689 0.00692 0.00000 0.26884 0.26711 -2.77978 D17 -2.07766 0.00415 0.00000 0.20240 0.20160 -1.87607 D18 1.38339 0.00407 0.00000 0.20341 0.20269 1.58608 D19 0.29295 -0.00089 0.00000 -0.10335 -0.10448 0.18846 D20 2.47227 -0.00197 0.00000 -0.10807 -0.10832 2.36395 D21 -1.80051 -0.00255 0.00000 -0.12487 -0.12499 -1.92550 D22 -2.02860 -0.00007 0.00000 -0.06669 -0.06929 -2.09789 D23 0.15072 -0.00114 0.00000 -0.07141 -0.07313 0.07760 D24 2.16113 -0.00172 0.00000 -0.08821 -0.08980 2.07133 D25 2.30609 0.00131 0.00000 -0.05868 -0.05999 2.24609 D26 -1.79778 0.00023 0.00000 -0.06340 -0.06383 -1.86161 D27 0.21263 -0.00034 0.00000 -0.08020 -0.08050 0.13213 D28 -0.45532 -0.00053 0.00000 -0.10104 -0.10345 -0.55876 D29 2.90069 -0.00164 0.00000 -0.09466 -0.09766 2.80303 D30 2.36331 -0.00014 0.00000 -0.09695 -0.09942 2.26389 D31 -0.56387 -0.00125 0.00000 -0.09056 -0.09364 -0.65751 D32 -0.03223 0.00091 0.00000 -0.02368 -0.02402 -0.05624 D33 -1.97280 -0.00123 0.00000 -0.03292 -0.03230 -2.00510 D34 1.92883 0.00163 0.00000 -0.00332 -0.00303 1.92580 D35 0.15675 0.00013 0.00000 -0.03023 -0.03277 0.12397 D36 -1.78383 -0.00201 0.00000 -0.03947 -0.04105 -1.82488 D37 2.11780 0.00085 0.00000 -0.00987 -0.01179 2.10601 D38 -1.50113 -0.00016 0.00000 -0.00682 -0.00756 -1.50869 D39 2.84148 -0.00230 0.00000 -0.01606 -0.01584 2.82564 D40 0.45992 0.00056 0.00000 0.01354 0.01342 0.47335 D41 1.62688 0.00008 0.00000 -0.05451 -0.05571 1.57117 D42 -0.31370 -0.00206 0.00000 -0.06375 -0.06399 -0.37769 D43 -2.69525 0.00080 0.00000 -0.03415 -0.03473 -2.72998 Item Value Threshold Converged? Maximum Force 0.059842 0.000450 NO RMS Force 0.006832 0.000300 NO Maximum Displacement 0.351017 0.001800 NO RMS Displacement 0.086196 0.001200 NO Predicted change in Energy=-2.732965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979364 -0.843534 1.698607 2 6 0 -1.137655 2.180900 0.209165 3 6 0 -1.939458 1.055045 0.005268 4 6 0 -2.484623 -0.072308 0.652832 5 1 0 -1.097896 -0.611627 2.288910 6 1 0 -0.344507 2.252663 -0.582835 7 1 0 -1.987934 0.857508 -1.102714 8 1 0 -3.352821 -0.492107 0.095662 9 6 0 -0.233192 1.766255 2.704606 10 6 0 -0.275627 2.702184 1.691662 11 1 0 -1.055452 1.697150 3.425537 12 1 0 0.563703 1.027293 2.811844 13 1 0 0.675843 2.960746 1.173777 14 1 0 -0.882941 3.601633 1.954690 15 1 0 -2.361765 -1.854740 1.882850 16 1 0 -1.769333 3.109323 0.208174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.474783 0.000000 3 C 2.544326 1.397144 0.000000 4 C 1.394175 2.662351 1.409776 0.000000 5 H 1.085920 3.482115 2.949753 2.211476 0.000000 6 H 4.179016 1.123164 2.079429 3.393002 4.125369 7 H 3.277349 2.048260 1.126497 2.047730 3.801793 8 H 2.139934 3.473443 2.097485 1.113748 3.147905 9 C 3.297294 2.686487 3.271634 3.557953 2.564144 10 C 3.933813 1.792380 2.885364 3.695489 3.466146 11 H 3.207955 3.253586 3.590544 3.586280 2.573747 12 H 3.347608 3.316529 3.760778 3.893937 2.391742 13 H 4.668846 2.197137 3.440481 4.411275 4.141439 14 H 4.585547 2.264999 3.376623 4.214032 4.231958 15 H 1.096683 4.537187 3.488626 2.169125 1.818675 16 H 4.229727 1.122937 2.071273 3.291221 4.315757 6 7 8 9 10 6 H 0.000000 7 H 2.217563 0.000000 8 H 4.128447 2.262848 0.000000 9 C 3.325094 4.289595 4.651759 0.000000 10 C 2.319515 3.760766 4.713791 1.379790 0.000000 11 H 4.108659 4.698891 4.599871 1.095731 2.150474 12 H 3.721588 4.675835 5.002536 1.092065 2.182783 13 H 2.151320 4.086775 5.414301 2.143967 1.113712 14 H 2.923809 4.254287 5.129815 2.086423 1.116702 15 H 5.198048 4.050880 2.456217 4.279919 5.015384 16 H 1.841111 2.614744 3.935783 3.224241 2.144214 11 12 13 14 15 11 H 0.000000 12 H 1.856607 0.000000 13 H 3.108774 2.536549 0.000000 14 H 2.412511 3.074853 1.857516 0.000000 15 H 4.086840 4.210404 5.737487 5.653680 0.000000 16 H 3.585426 4.069029 2.633125 2.019499 5.272328 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 -1.875429 -1.101799 -0.105149 2 6 0 0.708699 1.221134 -0.085555 3 6 0 -0.684373 1.144573 -0.011385 4 6 0 -1.753896 0.251976 0.205088 5 1 0 -1.078541 -1.742362 -0.471032 6 1 0 1.027972 1.762465 -1.016427 7 1 0 -1.111005 2.059071 -0.512058 8 1 0 -2.688415 0.785238 0.492734 9 6 0 1.408074 -1.370060 0.031934 10 6 0 1.922671 -0.090029 0.054987 11 1 0 1.059647 -1.840440 0.958200 12 1 0 1.268298 -1.948974 -0.883450 13 1 0 2.538997 0.245110 -0.809986 14 1 0 2.376124 0.179593 1.039216 15 1 0 -2.862590 -1.576460 -0.159222 16 1 0 1.115039 1.741990 0.822510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9447586 2.5158879 1.7447771 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2489158797 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001337 0.001481 0.005832 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.202149954655 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0095 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 -0.020468944 0.033402691 -0.051216131 2 6 -0.014316639 0.012587191 -0.000059991 3 6 0.016679880 -0.015448388 -0.011993447 4 6 0.014312304 -0.033632905 0.050471216 5 1 0.002605567 0.009353750 0.002328196 6 1 -0.004255738 0.002761635 -0.001888806 7 1 0.004682134 -0.004593729 0.000666880 8 1 0.000943773 -0.000531938 0.004288489 9 6 -0.004319370 -0.001476734 -0.008461118 10 6 0.004249716 -0.002729319 0.008427425 11 1 0.000860352 -0.000618363 0.001470046 12 1 0.000447488 -0.001400242 -0.002279330 13 1 0.000355040 -0.000932809 0.002157767 14 1 0.000677386 -0.000458542 -0.003207237 15 1 -0.005768004 0.002860468 0.000044307 16 1 0.003315055 0.000857233 0.009251734 ------------------------------------------------------------------- Cartesian Forces: Max 0.051216131 RMS 0.014151200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066693539 RMS 0.007513317 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05955 -0.01630 -0.00212 0.00369 0.00853 Eigenvalues --- 0.01138 0.01309 0.01600 0.01681 0.01826 Eigenvalues --- 0.02325 0.02778 0.03158 0.03498 0.03870 Eigenvalues --- 0.04144 0.04556 0.04669 0.05149 0.05621 Eigenvalues --- 0.06422 0.07015 0.07219 0.09041 0.09898 Eigenvalues --- 0.10642 0.11581 0.11935 0.27041 0.29118 Eigenvalues --- 0.29478 0.37516 0.38662 0.38852 0.39299 Eigenvalues --- 0.40020 0.40692 0.42305 0.43208 0.43244 Eigenvalues --- 0.53507 0.63048 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D17 D43 1 0.73126 0.25102 0.23376 0.19486 -0.15194 D39 A11 D36 D2 R12 1 0.14806 -0.14304 0.13529 -0.12257 0.11747 RFO step: Lambda0=1.690839069D-03 Lambda=-3.02292516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.06029001 RMS(Int)= 0.00195876 Iteration 2 RMS(Cart)= 0.00223444 RMS(Int)= 0.00071389 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00071389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63461 -0.06669 0.00000 -0.09426 -0.09425 2.54036 R2 2.05209 0.00175 0.00000 0.01945 0.02076 2.07285 R3 6.23098 -0.00033 0.00000 -0.12776 -0.12865 6.10233 R4 2.07243 -0.00062 0.00000 0.00367 0.00367 2.07610 R5 2.64022 0.00813 0.00000 0.00419 0.00400 2.64422 R6 2.12247 -0.00150 0.00000 0.00054 0.00054 2.12302 R7 3.38711 0.00110 0.00000 -0.17602 -0.17611 3.21100 R8 2.12204 -0.00116 0.00000 0.00201 0.00201 2.12405 R9 2.66409 0.00392 0.00000 0.01056 0.01034 2.67443 R10 2.12877 -0.00005 0.00000 -0.00132 -0.00132 2.12745 R11 2.10468 -0.00268 0.00000 0.00137 0.00137 2.10605 R12 4.84553 -0.00807 0.00000 -0.15573 -0.15491 4.69062 R13 2.60742 -0.00982 0.00000 -0.00840 -0.00832 2.59910 R14 2.07063 0.00036 0.00000 0.00040 0.00040 2.07103 R15 2.06370 0.00105 0.00000 0.00250 0.00250 2.06620 R16 2.10461 -0.00092 0.00000 0.00482 0.00482 2.10943 R17 2.11026 -0.00149 0.00000 0.00157 0.00157 2.11183 A1 2.19419 0.00099 0.00000 0.00777 0.00672 2.20090 A2 1.55374 0.00503 0.00000 0.00623 0.00506 1.55880 A3 2.10565 -0.00397 0.00000 -0.00755 -0.00696 2.09868 A4 1.96994 0.00301 0.00000 0.00416 0.00415 1.97409 A5 2.61238 -0.00107 0.00000 0.00251 0.00299 2.61537 A6 1.93247 -0.00212 0.00000 -0.02279 -0.02240 1.91008 A7 2.25373 -0.00095 0.00000 0.00279 0.00048 2.25422 A8 1.92121 0.00700 0.00000 0.02534 0.02602 1.94723 A9 1.79777 0.00157 0.00000 0.00316 0.00396 1.80173 A10 1.92175 0.00005 0.00000 -0.00387 -0.00392 1.91783 A11 1.60162 -0.00583 0.00000 -0.00160 -0.00128 1.60033 A12 2.49690 -0.00072 0.00000 -0.01178 -0.01383 2.48307 A13 1.88551 0.00175 0.00000 0.02209 0.02274 1.90825 A14 1.87017 -0.00080 0.00000 -0.00064 -0.00004 1.87013 A15 2.27413 0.00390 0.00000 0.00797 0.00589 2.28002 A16 2.03672 -0.00538 0.00000 -0.00714 -0.00619 2.03054 A17 1.95311 0.00155 0.00000 0.00246 0.00340 1.95651 A18 1.87194 -0.00032 0.00000 0.00124 0.00111 1.87304 A19 1.32164 -0.00032 0.00000 -0.00090 -0.00030 1.32134 A20 1.45134 0.00016 0.00000 0.00829 0.00765 1.45899 A21 2.09399 -0.00070 0.00000 0.03037 0.02909 2.12308 A22 1.36445 -0.00055 0.00000 -0.03682 -0.03712 1.32734 A23 1.19662 0.00079 0.00000 0.01655 0.01790 1.21451 A24 2.09753 -0.00008 0.00000 0.00307 0.00318 2.10072 A25 2.15738 0.00005 0.00000 -0.00362 -0.00367 2.15371 A26 2.02674 0.00000 0.00000 0.00106 0.00094 2.02768 A27 2.00945 -0.00609 0.00000 0.01165 0.00993 2.01938 A28 1.66472 0.00225 0.00000 0.03099 0.03161 1.69633 A29 1.73910 0.00212 0.00000 0.00621 0.00720 1.74630 A30 2.06301 0.00138 0.00000 -0.02224 -0.02203 2.04098 A31 1.97160 0.00103 0.00000 0.00161 0.00124 1.97284 A32 1.96834 -0.00095 0.00000 -0.01764 -0.01834 1.94999 D1 0.14696 -0.00008 0.00000 -0.01263 -0.01332 0.13364 D2 3.05973 0.00040 0.00000 0.00666 0.00593 3.06565 D3 0.45035 -0.00061 0.00000 -0.04984 -0.04926 0.40109 D4 -2.92007 -0.00012 0.00000 -0.03055 -0.03001 -2.95008 D5 -2.80653 -0.00060 0.00000 -0.04337 -0.04316 -2.84969 D6 0.10624 -0.00011 0.00000 -0.02408 -0.02391 0.08233 D7 -0.21932 0.00154 0.00000 0.09200 0.09129 -0.12803 D8 1.83415 0.00143 0.00000 0.09489 0.09444 1.92860 D9 -2.36828 0.00146 0.00000 0.09330 0.09281 -2.27547 D10 3.11957 0.00162 0.00000 0.08259 0.08252 -3.08109 D11 -1.11014 0.00151 0.00000 0.08547 0.08567 -1.02447 D12 0.97062 0.00154 0.00000 0.08388 0.08403 1.05465 D13 2.27816 0.00330 0.00000 0.14563 0.14514 2.42330 D14 -0.54288 0.00212 0.00000 0.09345 0.09319 -0.44970 D15 0.04126 0.00450 0.00000 0.16746 0.16722 0.20848 D16 -2.77978 0.00333 0.00000 0.11528 0.11527 -2.66452 D17 -1.87607 0.00667 0.00000 0.14263 0.14243 -1.73363 D18 1.58608 0.00550 0.00000 0.09046 0.09048 1.67655 D19 0.18846 -0.00446 0.00000 -0.05495 -0.05578 0.13268 D20 2.36395 -0.00406 0.00000 -0.05658 -0.05697 2.30697 D21 -1.92550 -0.00414 0.00000 -0.06655 -0.06697 -1.99247 D22 -2.09789 -0.00203 0.00000 -0.02445 -0.02484 -2.12273 D23 0.07760 -0.00163 0.00000 -0.02608 -0.02603 0.05157 D24 2.07133 -0.00172 0.00000 -0.03605 -0.03602 2.03531 D25 2.24609 -0.00076 0.00000 -0.02042 -0.02093 2.22516 D26 -1.86161 -0.00036 0.00000 -0.02205 -0.02212 -1.88373 D27 0.13213 -0.00045 0.00000 -0.03202 -0.03212 0.10001 D28 -0.55876 -0.00265 0.00000 -0.06643 -0.06602 -0.62478 D29 2.80303 -0.00237 0.00000 -0.08394 -0.08361 2.71942 D30 2.26389 -0.00121 0.00000 -0.01209 -0.01224 2.25165 D31 -0.65751 -0.00094 0.00000 -0.02961 -0.02982 -0.68733 D32 -0.05624 -0.00114 0.00000 -0.04143 -0.04090 -0.09714 D33 -2.00510 -0.00051 0.00000 -0.07597 -0.07486 -2.07996 D34 1.92580 -0.00175 0.00000 -0.02452 -0.02395 1.90184 D35 0.12397 -0.00177 0.00000 -0.06935 -0.07095 0.05302 D36 -1.82488 -0.00114 0.00000 -0.10389 -0.10491 -1.92980 D37 2.10601 -0.00238 0.00000 -0.05243 -0.05401 2.05201 D38 -1.50869 -0.00057 0.00000 -0.04179 -0.04192 -1.55062 D39 2.82564 0.00006 0.00000 -0.07634 -0.07589 2.74975 D40 0.47335 -0.00118 0.00000 -0.02488 -0.02498 0.44837 D41 1.57117 -0.00114 0.00000 -0.03147 -0.03187 1.53930 D42 -0.37769 -0.00051 0.00000 -0.06602 -0.06583 -0.44352 D43 -2.72998 -0.00175 0.00000 -0.01456 -0.01493 -2.74491 Item Value Threshold Converged? Maximum Force 0.066694 0.000450 NO RMS Force 0.007513 0.000300 NO Maximum Displacement 0.231539 0.001800 NO RMS Displacement 0.060270 0.001200 NO Predicted change in Energy=-1.498982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011256 -0.797706 1.709803 2 6 0 -1.141710 2.203028 0.247408 3 6 0 -1.881119 1.039452 0.008042 4 6 0 -2.450144 -0.079442 0.661651 5 1 0 -1.146291 -0.558463 2.340516 6 1 0 -0.373184 2.330797 -0.562028 7 1 0 -1.865409 0.807855 -1.093562 8 1 0 -3.301665 -0.512162 0.087447 9 6 0 -0.230102 1.728218 2.645231 10 6 0 -0.309902 2.675859 1.651604 11 1 0 -1.016152 1.655084 3.405408 12 1 0 0.570086 0.985573 2.705802 13 1 0 0.645773 2.970162 1.155503 14 1 0 -0.915128 3.568060 1.945813 15 1 0 -2.433771 -1.790645 1.916038 16 1 0 -1.803049 3.110715 0.293358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.449509 0.000000 3 C 2.507604 1.399260 0.000000 4 C 1.344302 2.663318 1.415245 0.000000 5 H 1.096905 3.465104 2.921256 2.179008 0.000000 6 H 4.199051 1.123452 2.065531 3.408872 4.167766 7 H 3.233876 2.066022 1.125796 2.051825 3.765215 8 H 2.092542 3.473219 2.105176 1.114472 3.118349 9 C 3.229215 2.608837 3.186694 3.482931 2.482169 10 C 3.868287 1.699188 2.801400 3.626613 3.411009 11 H 3.143483 3.207642 3.559390 3.548678 2.459821 12 H 3.291720 3.233596 3.645437 3.799289 2.337398 13 H 4.643693 2.146678 3.380752 4.373634 4.131215 14 H 4.507451 2.190715 3.328956 4.160483 4.151797 15 H 1.098626 4.516987 3.457647 2.121784 1.831955 16 H 4.162382 1.124001 2.092278 3.275893 4.252652 6 7 8 9 10 6 H 0.000000 7 H 2.197412 0.000000 8 H 4.132825 2.280364 0.000000 9 C 3.266510 4.183285 4.582146 0.000000 10 C 2.241258 3.666739 4.643352 1.375386 0.000000 11 H 4.075603 4.656153 4.574865 1.095943 2.148627 12 H 3.657609 4.516457 4.908101 1.093386 2.177792 13 H 2.096896 4.004985 5.371182 2.128115 1.116263 14 H 2.848471 4.214210 5.079104 2.084098 1.117534 15 H 5.231932 4.016582 2.394056 4.215481 4.952818 16 H 1.839693 2.688978 3.926002 3.149090 2.064805 11 12 13 14 15 11 H 0.000000 12 H 1.858452 0.000000 13 H 3.090872 2.519474 0.000000 14 H 2.408340 3.074522 1.848914 0.000000 15 H 4.012595 4.165845 5.720777 5.569819 0.000000 16 H 3.524617 3.995984 2.599958 1.930848 5.201368 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 -1.883884 -1.031427 -0.066771 2 6 0 0.769549 1.172583 -0.039466 3 6 0 -0.629262 1.139702 -0.052623 4 6 0 -1.730927 0.281620 0.177483 5 1 0 -1.100340 -1.722100 -0.401781 6 1 0 1.138247 1.753939 -0.927290 7 1 0 -1.017937 2.036367 -0.611498 8 1 0 -2.654999 0.846772 0.439668 9 6 0 1.326425 -1.375975 -0.011693 10 6 0 1.872132 -0.115925 0.066823 11 1 0 0.983698 -1.888664 0.894275 12 1 0 1.163288 -1.903476 -0.955420 13 1 0 2.537676 0.200110 -0.771757 14 1 0 2.330251 0.100932 1.062806 15 1 0 -2.887255 -1.478706 -0.079672 16 1 0 1.163175 1.631353 0.908145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1444904 2.5946476 1.8040382 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3738984975 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.002991 0.001150 0.014688 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.191990193447 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0090 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 0.003800724 0.002602327 -0.004074248 2 6 -0.011885686 0.009570295 0.000401223 3 6 0.014651734 -0.013214798 -0.013815834 4 6 -0.004871841 -0.001264849 0.008721560 5 1 -0.002121530 0.005775854 -0.000476502 6 1 -0.003684878 0.003124898 -0.004081853 7 1 0.003502381 -0.002158271 0.002212173 8 1 -0.000319520 0.001136639 0.001093373 9 6 -0.002332660 -0.011254140 0.005263145 10 6 0.003432702 0.003940147 -0.002772248 11 1 0.000826154 -0.001000227 0.001158427 12 1 0.000071078 -0.000606075 -0.001711771 13 1 0.002698338 0.000223201 0.002495306 14 1 0.002135680 0.002455071 0.002082251 15 1 -0.003303311 0.001533842 0.001877745 16 1 -0.002599365 -0.000863913 0.001627252 ------------------------------------------------------------------- Cartesian Forces: Max 0.014651734 RMS 0.005227059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011291709 RMS 0.002569150 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05932 -0.00812 -0.00255 0.00434 0.00886 Eigenvalues --- 0.01148 0.01319 0.01605 0.01686 0.01895 Eigenvalues --- 0.02329 0.02787 0.03165 0.03435 0.03775 Eigenvalues --- 0.04153 0.04515 0.04643 0.05124 0.05638 Eigenvalues --- 0.06451 0.06975 0.07314 0.08802 0.10119 Eigenvalues --- 0.10824 0.11781 0.12352 0.27338 0.29283 Eigenvalues --- 0.30242 0.37513 0.38662 0.38852 0.39361 Eigenvalues --- 0.40030 0.40682 0.42317 0.43200 0.43365 Eigenvalues --- 0.54620 0.64212 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D17 D43 1 0.70717 0.25305 0.24600 0.20914 -0.16152 A11 D39 D36 D2 D16 1 -0.14986 0.13970 0.13159 -0.13022 0.12076 RFO step: Lambda0=1.004854210D-03 Lambda=-1.94799688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.06731468 RMS(Int)= 0.00401546 Iteration 2 RMS(Cart)= 0.00400406 RMS(Int)= 0.00161765 Iteration 3 RMS(Cart)= 0.00001304 RMS(Int)= 0.00161761 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00161761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54036 -0.00606 0.00000 0.01210 0.01227 2.55263 R2 2.07285 -0.00328 0.00000 -0.01018 -0.00628 2.06657 R3 6.10233 -0.00213 0.00000 -0.11498 -0.11913 5.98320 R4 2.07610 0.00024 0.00000 0.00128 0.00128 2.07738 R5 2.64422 0.00675 0.00000 0.02651 0.02689 2.67111 R6 2.12302 0.00078 0.00000 0.00396 0.00396 2.12698 R7 3.21100 0.01129 0.00000 -0.04723 -0.04699 3.16401 R8 2.12405 0.00090 0.00000 0.00366 0.00366 2.12771 R9 2.67443 0.00414 0.00000 -0.00608 -0.00612 2.66830 R10 2.12745 -0.00167 0.00000 -0.00673 -0.00673 2.12071 R11 2.10605 -0.00076 0.00000 0.00143 0.00143 2.10747 R12 4.69062 -0.00547 0.00000 -0.20729 -0.20389 4.48673 R13 2.59910 0.00852 0.00000 0.05626 0.05605 2.65515 R14 2.07103 0.00028 0.00000 -0.00205 -0.00205 2.06898 R15 2.06620 0.00037 0.00000 -0.00198 -0.00198 2.06422 R16 2.10943 0.00126 0.00000 0.00639 0.00639 2.11582 R17 2.11183 0.00135 0.00000 0.00598 0.00598 2.11781 A1 2.20090 -0.00060 0.00000 -0.01503 -0.01842 2.18249 A2 1.55880 0.00235 0.00000 0.01017 0.00853 1.56732 A3 2.09868 -0.00039 0.00000 -0.00001 0.00054 2.09923 A4 1.97409 0.00106 0.00000 0.02477 0.02510 1.99919 A5 2.61537 -0.00187 0.00000 -0.00504 -0.00464 2.61073 A6 1.91008 -0.00147 0.00000 -0.04383 -0.04425 1.86582 A7 2.25422 -0.00231 0.00000 -0.01938 -0.02295 2.23127 A8 1.94723 -0.00020 0.00000 -0.01035 -0.00891 1.93832 A9 1.80173 0.00228 0.00000 0.01301 0.01340 1.81512 A10 1.91783 -0.00076 0.00000 0.00623 0.00472 1.92255 A11 1.60033 0.00305 0.00000 0.07326 0.07343 1.67376 A12 2.48307 -0.00220 0.00000 -0.02042 -0.02362 2.45945 A13 1.90825 0.00142 0.00000 0.01671 0.01761 1.92586 A14 1.87013 0.00100 0.00000 0.01584 0.01648 1.88661 A15 2.28002 0.00252 0.00000 0.02075 0.01738 2.29740 A16 2.03054 -0.00125 0.00000 -0.01221 -0.01074 2.01979 A17 1.95651 -0.00123 0.00000 -0.00603 -0.00425 1.95226 A18 1.87304 0.00133 0.00000 0.00697 0.00775 1.88080 A19 1.32134 -0.00039 0.00000 0.00366 0.00422 1.32556 A20 1.45899 -0.00095 0.00000 0.00721 0.00545 1.46444 A21 2.12308 0.00064 0.00000 0.03015 0.02464 2.14772 A22 1.32734 -0.00096 0.00000 -0.05701 -0.05662 1.27072 A23 1.21451 0.00040 0.00000 0.04845 0.05178 1.26629 A24 2.10072 -0.00045 0.00000 -0.00763 -0.00696 2.09375 A25 2.15371 0.00065 0.00000 -0.00234 -0.00267 2.15105 A26 2.02768 -0.00019 0.00000 0.01075 0.01026 2.03794 A27 2.01938 -0.00166 0.00000 0.01080 0.00763 2.02701 A28 1.69633 0.00125 0.00000 0.03150 0.03258 1.72891 A29 1.74630 0.00333 0.00000 0.06162 0.06396 1.81026 A30 2.04098 0.00011 0.00000 -0.03121 -0.03073 2.01025 A31 1.97284 -0.00206 0.00000 -0.03934 -0.04079 1.93206 A32 1.94999 -0.00009 0.00000 -0.00851 -0.01208 1.93791 D1 0.13364 0.00057 0.00000 0.04156 0.04004 0.17367 D2 3.06565 0.00060 0.00000 0.05641 0.05503 3.12068 D3 0.40109 -0.00038 0.00000 -0.06753 -0.06780 0.33329 D4 -2.95008 -0.00035 0.00000 -0.05268 -0.05281 -3.00288 D5 -2.84969 -0.00007 0.00000 -0.04114 -0.04166 -2.89135 D6 0.08233 -0.00004 0.00000 -0.02629 -0.02667 0.05566 D7 -0.12803 0.00285 0.00000 0.10981 0.10809 -0.01994 D8 1.92860 0.00212 0.00000 0.10170 0.10076 2.02936 D9 -2.27547 0.00236 0.00000 0.10963 0.10864 -2.16683 D10 -3.08109 0.00173 0.00000 0.06221 0.06153 -3.01956 D11 -1.02447 0.00100 0.00000 0.05411 0.05421 -0.97026 D12 1.05465 0.00124 0.00000 0.06203 0.06209 1.11674 D13 2.42330 0.00497 0.00000 0.14797 0.14705 2.57035 D14 -0.44970 0.00319 0.00000 0.06940 0.06890 -0.38079 D15 0.20848 0.00549 0.00000 0.20296 0.20122 0.40970 D16 -2.66452 0.00372 0.00000 0.12439 0.12307 -2.54144 D17 -1.73363 0.00287 0.00000 0.11900 0.11852 -1.61511 D18 1.67655 0.00109 0.00000 0.04042 0.04038 1.71693 D19 0.13268 -0.00328 0.00000 -0.09361 -0.09481 0.03787 D20 2.30697 -0.00311 0.00000 -0.10502 -0.10616 2.20082 D21 -1.99247 -0.00218 0.00000 -0.09273 -0.09329 -2.08576 D22 -2.12273 -0.00151 0.00000 -0.02033 -0.02053 -2.14326 D23 0.05157 -0.00134 0.00000 -0.03174 -0.03188 0.01969 D24 2.03531 -0.00040 0.00000 -0.01946 -0.01901 2.01630 D25 2.22516 -0.00180 0.00000 -0.04762 -0.04880 2.17636 D26 -1.88373 -0.00163 0.00000 -0.05903 -0.06015 -1.94388 D27 0.10001 -0.00070 0.00000 -0.04674 -0.04728 0.05274 D28 -0.62478 -0.00227 0.00000 -0.05450 -0.05494 -0.67972 D29 2.71942 -0.00228 0.00000 -0.06811 -0.06874 2.65068 D30 2.25165 -0.00047 0.00000 0.02328 0.02239 2.27404 D31 -0.68733 -0.00047 0.00000 0.00967 0.00859 -0.67874 D32 -0.09714 -0.00066 0.00000 -0.02764 -0.02635 -0.12349 D33 -2.07996 -0.00116 0.00000 -0.05503 -0.05275 -2.13271 D34 1.90184 0.00105 0.00000 0.03176 0.03232 1.93416 D35 0.05302 -0.00200 0.00000 -0.09590 -0.09862 -0.04560 D36 -1.92980 -0.00250 0.00000 -0.12329 -0.12502 -2.05482 D37 2.05201 -0.00029 0.00000 -0.03650 -0.03995 2.01206 D38 -1.55062 -0.00083 0.00000 -0.03396 -0.03385 -1.58447 D39 2.74975 -0.00132 0.00000 -0.06136 -0.06025 2.68950 D40 0.44837 0.00089 0.00000 0.02544 0.02482 0.47319 D41 1.53930 -0.00071 0.00000 -0.01471 -0.01522 1.52407 D42 -0.44352 -0.00121 0.00000 -0.04211 -0.04162 -0.48514 D43 -2.74491 0.00100 0.00000 0.04469 0.04345 -2.70145 Item Value Threshold Converged? Maximum Force 0.011292 0.000450 NO RMS Force 0.002569 0.000300 NO Maximum Displacement 0.196946 0.001800 NO RMS Displacement 0.067437 0.001200 NO Predicted change in Energy=-9.833210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033941 -0.765852 1.744652 2 6 0 -1.174155 2.241888 0.250339 3 6 0 -1.833272 1.021327 -0.021232 4 6 0 -2.411163 -0.083377 0.641665 5 1 0 -1.239970 -0.459794 2.431568 6 1 0 -0.440333 2.410750 -0.586229 7 1 0 -1.762092 0.774118 -1.113582 8 1 0 -3.226374 -0.548871 0.039604 9 6 0 -0.212725 1.672694 2.617186 10 6 0 -0.321950 2.664671 1.628146 11 1 0 -0.964941 1.605714 3.409901 12 1 0 0.582522 0.923934 2.629125 13 1 0 0.643865 2.970222 1.151237 14 1 0 -0.876450 3.555993 2.020623 15 1 0 -2.484775 -1.741959 1.973637 16 1 0 -1.907268 3.094925 0.301396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.466800 0.000000 3 C 2.520441 1.413490 0.000000 4 C 1.350796 2.662739 1.412006 0.000000 5 H 1.093579 3.472920 2.926082 2.171897 0.000000 6 H 4.250105 1.125547 2.046948 3.407721 4.241055 7 H 3.258053 2.088133 1.122233 2.058514 3.789886 8 H 2.091929 3.470497 2.099990 1.115228 3.110503 9 C 3.166173 2.617307 3.164127 3.437964 2.374277 10 C 3.835749 1.674320 2.775809 3.590225 3.354181 11 H 3.088712 3.229756 3.587225 3.550735 2.301977 12 H 3.237830 3.237520 3.587469 3.731865 2.296782 13 H 4.634764 2.155756 3.362898 4.349405 4.117413 14 H 4.482665 2.224726 3.392523 4.183525 4.053093 15 H 1.099305 4.534150 3.469828 2.128489 1.844773 16 H 4.123667 1.125937 2.099850 3.235937 4.197492 6 7 8 9 10 6 H 0.000000 7 H 2.168805 0.000000 8 H 4.112548 2.285664 0.000000 9 C 3.295209 4.138430 4.545478 0.000000 10 C 2.232027 3.628397 4.613675 1.405044 0.000000 11 H 4.110031 4.667858 4.595131 1.094858 2.170134 12 H 3.687188 4.418994 4.835542 1.092337 2.202316 13 H 2.123036 3.967481 5.347756 2.136898 1.119644 14 H 2.880531 4.283273 5.128011 2.084043 1.120698 15 H 5.289391 4.047694 2.390379 4.151653 4.920931 16 H 1.846043 2.722018 3.884048 3.202671 2.111543 11 12 13 14 15 11 H 0.000000 12 H 1.862546 0.000000 13 H 3.090583 2.524918 0.000000 14 H 2.396145 3.070278 1.846704 0.000000 15 H 3.947108 4.116426 5.715714 5.536895 0.000000 16 H 3.573308 4.041111 2.691850 2.056918 5.150276 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 -1.878505 -1.021065 -0.024251 2 6 0 0.802986 1.175800 0.021522 3 6 0 -0.605369 1.152987 -0.096684 4 6 0 -1.711806 0.308989 0.142535 5 1 0 -1.078445 -1.730310 -0.254012 6 1 0 1.192398 1.805568 -0.826185 7 1 0 -0.960744 2.031697 -0.697503 8 1 0 -2.639896 0.890603 0.352550 9 6 0 1.264790 -1.399078 -0.062373 10 6 0 1.850876 -0.129116 0.071230 11 1 0 0.941748 -1.948625 0.827771 12 1 0 1.079116 -1.874338 -1.028216 13 1 0 2.540659 0.166962 -0.759516 14 1 0 2.354271 -0.027980 1.067386 15 1 0 -2.885983 -1.460380 -0.002745 16 1 0 1.119048 1.615698 1.008602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0728773 2.6501740 1.8204236 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4237668326 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.003347 0.000418 0.007652 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.185318574491 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0087 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 -0.002751443 0.010520848 -0.007867068 2 6 -0.010111181 0.000789350 0.003019815 3 6 0.016215628 -0.004144585 -0.007285537 4 6 -0.003733405 -0.007437316 0.011837458 5 1 -0.000021485 0.002463593 0.000041980 6 1 -0.002657341 0.005997577 -0.001195568 7 1 0.002108898 -0.000630965 0.002179897 8 1 0.000556650 0.000429557 0.000223807 9 6 -0.003642366 0.005826654 -0.011866236 10 6 0.003164932 -0.013094025 0.009632960 11 1 0.000819488 -0.000622997 0.000590811 12 1 -0.000012198 0.000224541 -0.002091927 13 1 0.000353072 -0.000788744 0.002048595 14 1 0.000131438 0.000314313 -0.003606465 15 1 -0.000773424 0.001777838 0.000484957 16 1 0.000352737 -0.001625640 0.003852519 ------------------------------------------------------------------- Cartesian Forces: Max 0.016215628 RMS 0.005406741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016279481 RMS 0.002649287 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 --- -0.05988 -0.00440 -0.00365 0.00525 0.00948 Eigenvalues --- 0.01269 0.01473 0.01617 0.01722 0.01911 Eigenvalues --- 0.02329 0.02796 0.03189 0.03377 0.03715 Eigenvalues --- 0.04246 0.04423 0.04865 0.05131 0.05674 Eigenvalues --- 0.06476 0.06975 0.07498 0.08425 0.10252 Eigenvalues --- 0.10818 0.11727 0.12746 0.27747 0.30109 Eigenvalues --- 0.31095 0.37517 0.38662 0.38853 0.39363 Eigenvalues --- 0.40027 0.40677 0.42321 0.43183 0.43593 Eigenvalues --- 0.54696 0.64031 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D17 D43 1 -0.71238 -0.27101 -0.24017 -0.20051 0.15585 A11 D36 D39 D2 D16 1 0.14869 -0.13918 -0.13798 0.12846 -0.11514 RFO step: Lambda0=1.684255067D-04 Lambda=-1.63135279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.06923464 RMS(Int)= 0.00331859 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00121692 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00121691 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55263 -0.01338 0.00000 -0.01357 -0.01357 2.53907 R2 2.06657 -0.00101 0.00000 -0.01146 -0.00947 2.05710 R3 5.98320 -0.00312 0.00000 -0.16924 -0.17074 5.81246 R4 2.07738 -0.00116 0.00000 -0.00122 -0.00122 2.07616 R5 2.67111 -0.00151 0.00000 -0.01741 -0.01816 2.65295 R6 2.12698 0.00006 0.00000 0.00318 0.00318 2.13015 R7 3.16401 -0.00202 0.00000 -0.09356 -0.09412 3.06989 R8 2.12771 -0.00129 0.00000 0.00418 0.00418 2.13189 R9 2.66830 0.00336 0.00000 0.00541 0.00475 2.67305 R10 2.12071 -0.00185 0.00000 -0.00915 -0.00915 2.11156 R11 2.10747 -0.00071 0.00000 0.00095 0.00095 2.10842 R12 4.48673 -0.00325 0.00000 -0.17292 -0.17072 4.31601 R13 2.65515 -0.01628 0.00000 -0.06323 -0.06298 2.59217 R14 2.06898 -0.00010 0.00000 0.00246 0.00246 2.07144 R15 2.06422 -0.00019 0.00000 0.00263 0.00263 2.06685 R16 2.11582 -0.00078 0.00000 0.00586 0.00586 2.12169 R17 2.11781 -0.00108 0.00000 0.00478 0.00478 2.12259 A1 2.18249 0.00048 0.00000 0.01772 0.01595 2.19844 A2 1.56732 0.00106 0.00000 0.01251 0.01160 1.57892 A3 2.09923 -0.00041 0.00000 0.00418 0.00442 2.10365 A4 1.99919 -0.00012 0.00000 -0.02038 -0.01922 1.97997 A5 2.61073 -0.00055 0.00000 -0.01008 -0.01125 2.59947 A6 1.86582 0.00124 0.00000 0.01636 0.01660 1.88243 A7 2.23127 -0.00004 0.00000 -0.00530 -0.00982 2.22145 A8 1.93832 0.00133 0.00000 -0.00198 -0.00027 1.93806 A9 1.81512 -0.00123 0.00000 -0.02585 -0.02369 1.79143 A10 1.92255 -0.00097 0.00000 -0.02968 -0.02973 1.89282 A11 1.67376 -0.00080 0.00000 0.03959 0.04023 1.71400 A12 2.45945 -0.00268 0.00000 -0.04916 -0.05158 2.40787 A13 1.92586 0.00113 0.00000 0.03341 0.03373 1.95959 A14 1.88661 0.00174 0.00000 0.02522 0.02543 1.91203 A15 2.29740 -0.00038 0.00000 0.00340 -0.00057 2.29683 A16 2.01979 0.00032 0.00000 0.00422 0.00616 2.02595 A17 1.95226 0.00008 0.00000 -0.00614 -0.00429 1.94797 A18 1.88080 0.00031 0.00000 0.00954 0.00952 1.89031 A19 1.32556 -0.00062 0.00000 -0.00255 -0.00241 1.32316 A20 1.46444 0.00029 0.00000 0.00269 0.00219 1.46663 A21 2.14772 0.00029 0.00000 0.02667 0.02429 2.17201 A22 1.27072 -0.00093 0.00000 -0.04906 -0.04876 1.22195 A23 1.26629 0.00072 0.00000 0.02912 0.03001 1.29630 A24 2.09375 -0.00001 0.00000 0.00847 0.00803 2.10178 A25 2.15105 -0.00031 0.00000 0.00553 0.00603 2.15708 A26 2.03794 0.00031 0.00000 -0.01356 -0.01373 2.02421 A27 2.02701 0.00101 0.00000 0.01913 0.01586 2.04287 A28 1.72891 -0.00017 0.00000 0.01850 0.01900 1.74790 A29 1.81026 -0.00126 0.00000 -0.00503 -0.00340 1.80686 A30 2.01025 -0.00003 0.00000 -0.00122 -0.00004 2.01021 A31 1.93206 0.00046 0.00000 -0.00079 -0.00110 1.93096 A32 1.93791 -0.00020 0.00000 -0.03081 -0.03126 1.90665 D1 0.17367 -0.00087 0.00000 0.00370 0.00315 0.17682 D2 3.12068 -0.00073 0.00000 0.01353 0.01220 3.13288 D3 0.33329 -0.00072 0.00000 -0.06618 -0.06487 0.26842 D4 -3.00288 -0.00058 0.00000 -0.05634 -0.05582 -3.05870 D5 -2.89135 -0.00003 0.00000 -0.02082 -0.01884 -2.91019 D6 0.05566 0.00011 0.00000 -0.01099 -0.00978 0.04588 D7 -0.01994 0.00185 0.00000 0.06544 0.06581 0.04587 D8 2.02936 0.00166 0.00000 0.07270 0.07266 2.10202 D9 -2.16683 0.00206 0.00000 0.05800 0.05793 -2.10890 D10 -3.01956 0.00057 0.00000 -0.01524 -0.01434 -3.03390 D11 -0.97026 0.00038 0.00000 -0.00798 -0.00749 -0.97776 D12 1.11674 0.00078 0.00000 -0.02268 -0.02223 1.09451 D13 2.57035 0.00357 0.00000 0.17253 0.17065 2.74100 D14 -0.38079 0.00169 0.00000 0.08706 0.08619 -0.29461 D15 0.40970 0.00410 0.00000 0.19856 0.19698 0.60668 D16 -2.54144 0.00222 0.00000 0.11309 0.11251 -2.42893 D17 -1.61511 0.00393 0.00000 0.14547 0.14459 -1.47052 D18 1.71693 0.00204 0.00000 0.06000 0.06013 1.77706 D19 0.03787 -0.00223 0.00000 -0.15167 -0.15354 -0.11566 D20 2.20082 -0.00186 0.00000 -0.13026 -0.13109 2.06973 D21 -2.08576 -0.00249 0.00000 -0.15831 -0.15907 -2.24483 D22 -2.14326 -0.00270 0.00000 -0.14309 -0.14441 -2.28768 D23 0.01969 -0.00233 0.00000 -0.12168 -0.12197 -0.10228 D24 2.01630 -0.00296 0.00000 -0.14973 -0.14995 1.86634 D25 2.17636 -0.00117 0.00000 -0.11866 -0.11997 2.05640 D26 -1.94388 -0.00079 0.00000 -0.09724 -0.09752 -2.04140 D27 0.05274 -0.00142 0.00000 -0.12529 -0.12550 -0.07277 D28 -0.67972 -0.00133 0.00000 -0.02740 -0.02717 -0.70689 D29 2.65068 -0.00149 0.00000 -0.03779 -0.03681 2.61387 D30 2.27404 0.00050 0.00000 0.05765 0.05659 2.33063 D31 -0.67874 0.00034 0.00000 0.04726 0.04696 -0.63179 D32 -0.12349 -0.00069 0.00000 0.02819 0.02849 -0.09501 D33 -2.13271 -0.00120 0.00000 -0.01004 -0.00950 -2.14221 D34 1.93416 -0.00131 0.00000 0.03417 0.03417 1.96833 D35 -0.04560 -0.00121 0.00000 -0.02056 -0.02205 -0.06765 D36 -2.05482 -0.00172 0.00000 -0.05880 -0.06003 -2.11485 D37 2.01206 -0.00182 0.00000 -0.01458 -0.01636 1.99570 D38 -1.58447 -0.00013 0.00000 0.02382 0.02398 -1.56049 D39 2.68950 -0.00064 0.00000 -0.01441 -0.01400 2.67549 D40 0.47319 -0.00075 0.00000 0.02980 0.02966 0.50285 D41 1.52407 -0.00023 0.00000 0.04013 0.04010 1.56417 D42 -0.48514 -0.00074 0.00000 0.00189 0.00211 -0.48303 D43 -2.70145 -0.00085 0.00000 0.04611 0.04578 -2.65567 Item Value Threshold Converged? Maximum Force 0.016279 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.255336 0.001800 NO RMS Displacement 0.069534 0.001200 NO Predicted change in Energy=-9.207165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046285 -0.707809 1.773226 2 6 0 -1.203463 2.248854 0.282650 3 6 0 -1.777680 1.010358 -0.044889 4 6 0 -2.369764 -0.083925 0.628046 5 1 0 -1.312368 -0.367227 2.501478 6 1 0 -0.517713 2.545868 -0.561251 7 1 0 -1.676621 0.770768 -1.131601 8 1 0 -3.141289 -0.585577 -0.002784 9 6 0 -0.224728 1.640032 2.567097 10 6 0 -0.322522 2.607503 1.599604 11 1 0 -0.962767 1.587181 3.375841 12 1 0 0.559131 0.877437 2.583234 13 1 0 0.647721 2.898506 1.115343 14 1 0 -0.822736 3.526561 2.007961 15 1 0 -2.497127 -1.676917 2.027431 16 1 0 -1.994813 3.044772 0.396649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.416726 0.000000 3 C 2.515907 1.403880 0.000000 4 C 1.343617 2.630858 1.414518 0.000000 5 H 1.088568 3.432045 2.932275 2.169814 0.000000 6 H 4.286342 1.127227 2.052301 3.429335 4.300919 7 H 3.280375 2.099696 1.117390 2.075404 3.824522 8 H 2.090020 3.445379 2.099574 1.115729 3.108690 9 C 3.075819 2.558767 3.103324 3.366472 2.283935 10 C 3.740695 1.624517 2.715274 3.518368 3.262237 11 H 3.001561 3.172314 3.563454 3.510359 2.169434 12 H 3.155521 3.206277 3.519288 3.650399 2.249085 13 H 4.549284 2.131269 3.285393 4.270547 4.053187 14 H 4.413850 2.180410 3.384877 4.163301 3.955362 15 H 1.098658 4.486592 3.468942 2.124176 1.828569 16 H 3.997434 1.128147 2.093070 3.159569 4.066666 6 7 8 9 10 6 H 0.000000 7 H 2.195302 0.000000 8 H 4.123225 2.293284 0.000000 9 C 3.270007 4.067430 4.479281 0.000000 10 C 2.170528 3.559025 4.550698 1.371717 0.000000 11 H 4.076500 4.636071 4.569676 1.096158 2.146157 12 H 3.719011 4.337046 4.745631 1.093731 2.176688 13 H 2.072090 3.870218 5.267412 2.110098 1.122747 14 H 2.766884 4.263844 5.131127 2.056511 1.123226 15 H 5.333974 4.079690 2.393270 4.056747 4.823713 16 H 1.829837 2.758240 3.827974 3.133264 2.105911 11 12 13 14 15 11 H 0.000000 12 H 1.856916 0.000000 13 H 3.069706 2.499455 0.000000 14 H 2.377373 3.042755 1.831246 0.000000 15 H 3.850560 4.021736 5.626408 5.466275 0.000000 16 H 3.473511 4.000141 2.742426 2.049930 5.020569 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 -1.843975 -1.002100 0.012895 2 6 0 0.815072 1.142302 0.083812 3 6 0 -0.570984 1.162718 -0.138248 4 6 0 -1.686768 0.328896 0.107982 5 1 0 -1.049565 -1.730237 -0.141089 6 1 0 1.294941 1.837584 -0.662478 7 1 0 -0.889065 2.042114 -0.749842 8 1 0 -2.618947 0.923428 0.257730 9 6 0 1.206807 -1.380429 -0.088400 10 6 0 1.798296 -0.150404 0.048668 11 1 0 0.894894 -1.948010 0.795979 12 1 0 1.001939 -1.849008 -1.055204 13 1 0 2.484439 0.145668 -0.789252 14 1 0 2.353692 -0.084576 1.022751 15 1 0 -2.847364 -1.448846 0.038915 16 1 0 1.064346 1.505992 1.122228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1635897 2.7621428 1.8852309 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4468581211 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003547 0.000845 0.006535 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.179475787439 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0084 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 -0.003916761 0.004601857 -0.001376024 2 6 -0.010152240 0.008702035 -0.008552724 3 6 0.008353740 -0.011135332 -0.005277738 4 6 -0.004183566 -0.003489321 0.000995561 5 1 0.002283083 0.003114054 0.001582133 6 1 -0.003625581 0.003706983 -0.003334507 7 1 0.002578637 -0.000855526 0.001663029 8 1 0.000852678 -0.000016028 0.000511602 9 6 0.001039406 -0.022784108 0.019199118 10 6 0.006692884 0.019883525 -0.008604335 11 1 0.000653219 -0.000438633 0.001585976 12 1 0.000283111 -0.000461435 -0.001820943 13 1 0.002109632 -0.001217060 0.001594574 14 1 -0.000780338 0.002412249 -0.002441005 15 1 -0.001349386 0.000242171 -0.000442717 16 1 -0.000838518 -0.002265430 0.004718000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022784108 RMS 0.006566919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027190878 RMS 0.003647269 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06077 -0.00817 -0.00257 0.00542 0.00996 Eigenvalues --- 0.01245 0.01590 0.01666 0.01728 0.01932 Eigenvalues --- 0.02353 0.02793 0.03202 0.03341 0.03671 Eigenvalues --- 0.04262 0.04333 0.05080 0.05190 0.05694 Eigenvalues --- 0.06538 0.06923 0.07563 0.08034 0.10297 Eigenvalues --- 0.10841 0.11756 0.12775 0.27763 0.31624 Eigenvalues --- 0.32261 0.37516 0.38662 0.38854 0.39368 Eigenvalues --- 0.40028 0.40676 0.42322 0.43154 0.43967 Eigenvalues --- 0.54593 0.63801 Eigenvectors required to have negative eigenvalues: R7 D18 D17 R3 D16 1 -0.67653 -0.25593 -0.24674 -0.21924 -0.14709 D15 D14 D43 A11 D39 1 -0.13789 -0.13670 0.13649 0.13294 -0.12839 RFO step: Lambda0=2.244149615D-03 Lambda=-1.67426295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.04474520 RMS(Int)= 0.00162759 Iteration 2 RMS(Cart)= 0.00161904 RMS(Int)= 0.00067158 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00067158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53907 -0.00253 0.00000 0.00581 0.00592 2.54499 R2 2.05710 0.00184 0.00000 -0.00404 -0.00274 2.05435 R3 5.81246 0.00012 0.00000 -0.16641 -0.16810 5.64436 R4 2.07616 0.00024 0.00000 0.00077 0.00077 2.07694 R5 2.65295 0.00885 0.00000 0.02913 0.02922 2.68217 R6 2.13015 0.00127 0.00000 0.00411 0.00411 2.13426 R7 3.06989 0.01324 0.00000 -0.10215 -0.10221 2.96768 R8 2.13189 -0.00053 0.00000 0.00108 0.00108 2.13297 R9 2.67305 0.00294 0.00000 -0.01352 -0.01345 2.65960 R10 2.11156 -0.00120 0.00000 -0.00670 -0.00670 2.10486 R11 2.10842 -0.00087 0.00000 -0.00002 -0.00002 2.10841 R12 4.31601 -0.00336 0.00000 -0.13600 -0.13440 4.18161 R13 2.59217 0.02719 0.00000 0.10337 0.10324 2.69541 R14 2.07144 0.00075 0.00000 -0.00295 -0.00295 2.06849 R15 2.06685 0.00050 0.00000 -0.00301 -0.00301 2.06385 R16 2.12169 0.00082 0.00000 0.00227 0.00227 2.12396 R17 2.12259 0.00143 0.00000 0.00202 0.00202 2.12461 A1 2.19844 0.00183 0.00000 0.03074 0.02973 2.22816 A2 1.57892 0.00323 0.00000 0.00996 0.00942 1.58835 A3 2.10365 -0.00238 0.00000 -0.01895 -0.01913 2.08452 A4 1.97997 0.00052 0.00000 -0.01148 -0.01030 1.96967 A5 2.59947 -0.00077 0.00000 0.01213 0.01070 2.61017 A6 1.88243 -0.00050 0.00000 -0.02217 -0.02156 1.86087 A7 2.22145 -0.00335 0.00000 -0.03371 -0.03427 2.18718 A8 1.93806 0.00169 0.00000 -0.00749 -0.00706 1.93100 A9 1.79143 0.00283 0.00000 0.04237 0.04241 1.83383 A10 1.89282 -0.00042 0.00000 -0.01200 -0.01325 1.87957 A11 1.71400 0.00001 0.00000 0.03851 0.03832 1.75231 A12 2.40787 0.00008 0.00000 -0.01054 -0.01258 2.39529 A13 1.95959 -0.00027 0.00000 -0.00009 0.00008 1.95967 A14 1.91203 0.00030 0.00000 0.01570 0.01584 1.92788 A15 2.29683 0.00288 0.00000 0.01026 0.00935 2.30618 A16 2.02595 -0.00181 0.00000 -0.00995 -0.00967 2.01628 A17 1.94797 -0.00101 0.00000 0.00272 0.00318 1.95115 A18 1.89031 -0.00094 0.00000 -0.00117 -0.00108 1.88923 A19 1.32316 0.00044 0.00000 0.02303 0.02368 1.34684 A20 1.46663 0.00025 0.00000 0.03052 0.03000 1.49663 A21 2.17201 -0.00096 0.00000 0.01611 0.01483 2.18684 A22 1.22195 -0.00029 0.00000 -0.01706 -0.01680 1.20516 A23 1.29630 0.00091 0.00000 0.05532 0.05639 1.35269 A24 2.10178 -0.00009 0.00000 -0.00708 -0.00722 2.09457 A25 2.15708 0.00001 0.00000 -0.02362 -0.02391 2.13317 A26 2.02421 0.00008 0.00000 0.03141 0.03071 2.05492 A27 2.04287 -0.00252 0.00000 0.01397 0.01295 2.05581 A28 1.74790 0.00180 0.00000 0.05897 0.06025 1.80816 A29 1.80686 -0.00018 0.00000 -0.00305 -0.00271 1.80415 A30 2.01021 -0.00005 0.00000 -0.05033 -0.05104 1.95917 A31 1.93096 0.00139 0.00000 -0.00376 -0.00378 1.92718 A32 1.90665 -0.00048 0.00000 -0.00848 -0.00970 1.89696 D1 0.17682 -0.00103 0.00000 0.00007 -0.00042 0.17640 D2 3.13288 -0.00071 0.00000 0.02246 0.02209 -3.12821 D3 0.26842 -0.00142 0.00000 -0.05793 -0.05791 0.21051 D4 -3.05870 -0.00110 0.00000 -0.03554 -0.03540 -3.09410 D5 -2.91019 -0.00021 0.00000 -0.00671 -0.00786 -2.91805 D6 0.04588 0.00010 0.00000 0.01568 0.01465 0.06053 D7 0.04587 0.00227 0.00000 0.04773 0.04773 0.09360 D8 2.10202 0.00238 0.00000 0.04590 0.04604 2.14806 D9 -2.10890 0.00226 0.00000 0.06282 0.06309 -2.04581 D10 -3.03390 0.00026 0.00000 -0.03594 -0.03650 -3.07040 D11 -0.97776 0.00037 0.00000 -0.03777 -0.03819 -1.01594 D12 1.09451 0.00025 0.00000 -0.02086 -0.02114 1.07337 D13 2.74100 0.00390 0.00000 0.10002 0.10003 2.84103 D14 -0.29461 0.00234 0.00000 0.02634 0.02638 -0.26823 D15 0.60668 0.00303 0.00000 0.08898 0.08834 0.69502 D16 -2.42893 0.00146 0.00000 0.01530 0.01469 -2.41424 D17 -1.47052 0.00406 0.00000 0.06745 0.06739 -1.40313 D18 1.77706 0.00250 0.00000 -0.00622 -0.00626 1.77080 D19 -0.11566 -0.00202 0.00000 -0.07610 -0.07608 -0.19175 D20 2.06973 -0.00219 0.00000 -0.08729 -0.08673 1.98300 D21 -2.24483 -0.00214 0.00000 -0.07743 -0.07704 -2.32187 D22 -2.28768 -0.00166 0.00000 -0.06201 -0.06177 -2.34945 D23 -0.10228 -0.00183 0.00000 -0.07319 -0.07242 -0.17470 D24 1.86634 -0.00179 0.00000 -0.06334 -0.06273 1.80361 D25 2.05640 -0.00191 0.00000 -0.07099 -0.07181 1.98459 D26 -2.04140 -0.00208 0.00000 -0.08218 -0.08246 -2.12386 D27 -0.07277 -0.00203 0.00000 -0.07233 -0.07277 -0.14554 D28 -0.70689 -0.00113 0.00000 0.01166 0.01110 -0.69580 D29 2.61387 -0.00135 0.00000 -0.00887 -0.00969 2.60419 D30 2.33063 0.00038 0.00000 0.08341 0.08323 2.41386 D31 -0.63179 0.00016 0.00000 0.06288 0.06245 -0.56934 D32 -0.09501 0.00009 0.00000 0.01358 0.01444 -0.08057 D33 -2.14221 -0.00035 0.00000 -0.03742 -0.03600 -2.17821 D34 1.96833 -0.00083 0.00000 0.01641 0.01697 1.98531 D35 -0.06765 -0.00086 0.00000 -0.02981 -0.03034 -0.09798 D36 -2.11485 -0.00130 0.00000 -0.08081 -0.08078 -2.19563 D37 1.99570 -0.00177 0.00000 -0.02699 -0.02780 1.96790 D38 -1.56049 0.00010 0.00000 -0.01128 -0.01114 -1.57163 D39 2.67549 -0.00034 0.00000 -0.06228 -0.06158 2.61391 D40 0.50285 -0.00081 0.00000 -0.00846 -0.00860 0.49425 D41 1.56417 -0.00025 0.00000 0.04206 0.04185 1.60602 D42 -0.48303 -0.00069 0.00000 -0.00893 -0.00859 -0.49162 D43 -2.65567 -0.00117 0.00000 0.04489 0.04439 -2.61128 Item Value Threshold Converged? Maximum Force 0.027191 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.137533 0.001800 NO RMS Displacement 0.044603 0.001200 NO Predicted change in Energy=-6.189905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046991 -0.671525 1.800293 2 6 0 -1.211260 2.279826 0.289579 3 6 0 -1.742564 1.008228 -0.049959 4 6 0 -2.327792 -0.080387 0.623244 5 1 0 -1.368539 -0.321516 2.574257 6 1 0 -0.586123 2.613967 -0.589681 7 1 0 -1.656611 0.791785 -1.139186 8 1 0 -3.069801 -0.613163 -0.017385 9 6 0 -0.239784 1.581710 2.560755 10 6 0 -0.334166 2.588777 1.555083 11 1 0 -0.961298 1.560428 3.383623 12 1 0 0.556780 0.834551 2.563711 13 1 0 0.668915 2.854169 1.123043 14 1 0 -0.803179 3.520119 1.975401 15 1 0 -2.500444 -1.644054 2.038022 16 1 0 -2.040166 3.033467 0.427235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.419236 0.000000 3 C 2.517475 1.419341 0.000000 4 C 1.346751 2.632220 1.407401 0.000000 5 H 1.087117 3.465756 2.965573 2.187410 0.000000 6 H 4.317472 1.129400 2.051110 3.429890 4.386312 7 H 3.306691 2.110444 1.113845 2.077817 3.887426 8 H 2.086504 3.452215 2.095598 1.115720 3.113833 9 C 2.986865 2.566977 3.066440 3.297923 2.212812 10 C 3.690999 1.570429 2.656667 3.459380 3.252453 11 H 2.944024 3.186396 3.564377 3.489882 2.088691 12 H 3.103336 3.222803 3.485458 3.594897 2.245764 13 H 4.501703 2.135319 3.255558 4.223940 4.042550 14 H 4.375798 2.132335 3.360673 4.137199 3.928921 15 H 1.099067 4.485073 3.459574 2.115765 1.821501 16 H 3.951240 1.128720 2.101873 3.133247 4.039393 6 7 8 9 10 6 H 0.000000 7 H 2.183632 0.000000 8 H 4.112244 2.286792 0.000000 9 C 3.333280 4.039919 4.412852 0.000000 10 C 2.159660 3.498161 4.495418 1.426348 0.000000 11 H 4.127692 4.640051 4.553805 1.094598 2.189601 12 H 3.796897 4.314206 4.680814 1.092140 2.210978 13 H 2.136876 3.844370 5.225032 2.124124 1.123949 14 H 2.729079 4.227624 5.117889 2.101781 1.124294 15 H 5.357256 4.091456 2.368882 3.973586 4.779420 16 H 1.823277 2.761508 3.815199 3.146567 2.092900 11 12 13 14 15 11 H 0.000000 12 H 1.871821 0.000000 13 H 3.072715 2.483335 0.000000 14 H 2.418362 3.067225 1.826763 0.000000 15 H 3.801095 3.970700 5.578175 5.436296 0.000000 16 H 3.474770 4.017946 2.802751 2.040536 4.968470 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 -1.841655 -0.959287 0.041916 2 6 0 0.871251 1.120577 0.115943 3 6 0 -0.519965 1.173783 -0.160132 4 6 0 -1.652492 0.373560 0.080292 5 1 0 -1.085559 -1.735199 -0.048103 6 1 0 1.366522 1.863185 -0.576000 7 1 0 -0.799762 2.078192 -0.746997 8 1 0 -2.577589 0.987454 0.190575 9 6 0 1.104844 -1.426213 -0.104677 10 6 0 1.763778 -0.169162 0.037095 11 1 0 0.812581 -1.994435 0.784058 12 1 0 0.903671 -1.871341 -1.081488 13 1 0 2.461756 0.044304 -0.817610 14 1 0 2.349282 -0.139193 0.996430 15 1 0 -2.864759 -1.360360 0.060566 16 1 0 1.079297 1.447847 1.175952 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1082438 2.8494659 1.9197112 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.7004403534 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.000725 -0.000270 0.015548 Ang= -1.78 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) = 0.176834014226 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006300921 0.003012717 -0.000115349 2 6 -0.009137924 0.000013392 -0.009312117 3 6 0.004633542 -0.005672200 -0.004562566 4 6 -0.000815904 -0.002179652 0.001179826 5 1 0.001840716 0.003877412 0.001053794 6 1 -0.002239324 0.004267276 -0.000923307 7 1 0.000868510 -0.000053310 0.000320912 8 1 0.001821512 -0.000855388 -0.000429205 9 6 -0.002242881 0.011041406 -0.012196393 10 6 0.011272241 -0.010355946 0.022297772 11 1 0.001345670 0.000345335 0.000084562 12 1 -0.000500353 0.000432418 -0.001579926 13 1 0.001066733 -0.001504264 0.001088636 14 1 0.001797141 0.001170800 0.001711420 15 1 -0.000529095 -0.000876674 -0.000331783 16 1 -0.002879662 -0.002663323 0.001713725 ------------------------------------------------------------------- Cartesian Forces: Max 0.022297772 RMS 0.005386410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018792318 RMS 0.003017521 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 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 --- -0.05802 -0.01398 -0.00281 0.00743 0.01188 Eigenvalues --- 0.01430 0.01601 0.01708 0.01749 0.01971 Eigenvalues --- 0.02353 0.02787 0.03255 0.03318 0.03707 Eigenvalues --- 0.04297 0.04450 0.05048 0.05527 0.05734 Eigenvalues --- 0.06492 0.06918 0.07693 0.07907 0.10351 Eigenvalues --- 0.10862 0.11849 0.13408 0.27940 0.32182 Eigenvalues --- 0.35537 0.37526 0.38662 0.38855 0.39398 Eigenvalues --- 0.40042 0.40680 0.42326 0.43183 0.44776 Eigenvalues --- 0.54554 0.63735 Eigenvectors required to have negative eigenvalues: R7 D17 D18 D15 D13 1 0.62382 0.28781 0.25731 0.18798 0.18466 D16 D14 D22 R3 D19 1 0.15747 0.15415 -0.13996 0.13766 -0.13757 RFO step: Lambda0=4.044792773D-03 Lambda=-1.76609769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.06352153 RMS(Int)= 0.00380824 Iteration 2 RMS(Cart)= 0.00375775 RMS(Int)= 0.00174496 Iteration 3 RMS(Cart)= 0.00001887 RMS(Int)= 0.00174489 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00174489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00276 0.00000 0.01853 0.01844 2.56343 R2 2.05435 0.00117 0.00000 -0.00936 -0.00425 2.05010 R3 5.64436 0.00234 0.00000 -0.13027 -0.13732 5.50704 R4 2.07694 0.00092 0.00000 0.00015 0.00015 2.07708 R5 2.68217 0.00355 0.00000 0.03825 0.03923 2.72140 R6 2.13426 0.00074 0.00000 0.00051 0.00051 2.13476 R7 2.96768 0.01655 0.00000 -0.10037 -0.09982 2.86786 R8 2.13297 0.00055 0.00000 0.00833 0.00833 2.14130 R9 2.65960 0.00026 0.00000 -0.01537 -0.01492 2.64469 R10 2.10486 -0.00024 0.00000 -0.00647 -0.00647 2.09839 R11 2.10841 -0.00056 0.00000 0.00106 0.00106 2.10946 R12 4.18161 -0.00277 0.00000 -0.15134 -0.14541 4.03620 R13 2.69541 -0.01879 0.00000 -0.05244 -0.05278 2.64263 R14 2.06849 -0.00083 0.00000 -0.00031 -0.00031 2.06818 R15 2.06385 -0.00067 0.00000 0.00093 0.00093 2.06478 R16 2.12396 0.00018 0.00000 0.00846 0.00846 2.13242 R17 2.12461 0.00086 0.00000 0.01004 0.01004 2.13465 A1 2.22816 -0.00067 0.00000 -0.01566 -0.01990 2.20826 A2 1.58835 0.00189 0.00000 -0.00226 -0.00374 1.58461 A3 2.08452 -0.00080 0.00000 0.00422 0.00420 2.08872 A4 1.96967 0.00145 0.00000 0.01389 0.01637 1.98605 A5 2.61017 -0.00113 0.00000 -0.00344 -0.00569 2.60449 A6 1.86087 0.00104 0.00000 0.00489 0.00444 1.86531 A7 2.18718 -0.00160 0.00000 -0.00980 -0.01090 2.17628 A8 1.93100 -0.00114 0.00000 -0.04760 -0.04717 1.88383 A9 1.83383 -0.00023 0.00000 -0.01408 -0.01325 1.82058 A10 1.87957 -0.00054 0.00000 -0.02023 -0.02067 1.85890 A11 1.75231 0.00250 0.00000 0.08566 0.08572 1.83803 A12 2.39529 -0.00359 0.00000 -0.03800 -0.03900 2.35629 A13 1.95967 0.00147 0.00000 0.00980 0.00957 1.96924 A14 1.92788 0.00214 0.00000 0.02960 0.02940 1.95728 A15 2.30618 -0.00019 0.00000 0.01556 0.01267 2.31884 A16 2.01628 0.00008 0.00000 -0.01448 -0.01326 2.00302 A17 1.95115 0.00012 0.00000 0.00240 0.00372 1.95487 A18 1.88923 0.00204 0.00000 0.01237 0.01434 1.90357 A19 1.34684 -0.00016 0.00000 0.03062 0.02939 1.37622 A20 1.49663 -0.00118 0.00000 0.01281 0.01143 1.50806 A21 2.18684 0.00128 0.00000 0.00940 0.00191 2.18876 A22 1.20516 -0.00069 0.00000 -0.04840 -0.04630 1.15886 A23 1.35269 0.00022 0.00000 0.08358 0.08630 1.43900 A24 2.09457 -0.00066 0.00000 0.00443 0.00436 2.09893 A25 2.13317 0.00027 0.00000 -0.00181 -0.00227 2.13089 A26 2.05492 0.00037 0.00000 -0.00466 -0.00598 2.04894 A27 2.05581 0.00018 0.00000 0.01599 0.01351 2.06932 A28 1.80816 -0.00044 0.00000 0.02459 0.02545 1.83360 A29 1.80415 0.00258 0.00000 0.06344 0.06508 1.86922 A30 1.95917 0.00060 0.00000 -0.01979 -0.01947 1.93970 A31 1.92718 -0.00287 0.00000 -0.04555 -0.04664 1.88054 A32 1.89696 0.00025 0.00000 -0.03371 -0.03650 1.86046 D1 0.17640 -0.00050 0.00000 0.03279 0.03115 0.20754 D2 -3.12821 -0.00043 0.00000 0.06198 0.06005 -3.06816 D3 0.21051 -0.00153 0.00000 -0.10330 -0.10248 0.10803 D4 -3.09410 -0.00145 0.00000 -0.07411 -0.07358 3.11551 D5 -2.91805 0.00001 0.00000 -0.03692 -0.03616 -2.95421 D6 0.06053 0.00009 0.00000 -0.00772 -0.00726 0.05327 D7 0.09360 0.00293 0.00000 0.10204 0.10081 0.19442 D8 2.14806 0.00202 0.00000 0.11342 0.11247 2.26053 D9 -2.04581 0.00280 0.00000 0.09804 0.09721 -1.94860 D10 -3.07040 0.00031 0.00000 -0.01189 -0.01181 -3.08221 D11 -1.01594 -0.00060 0.00000 -0.00051 -0.00015 -1.01609 D12 1.07337 0.00018 0.00000 -0.01589 -0.01541 1.05796 D13 2.84103 0.00240 0.00000 0.02205 0.02089 2.86192 D14 -0.26823 0.00157 0.00000 -0.04361 -0.04416 -0.31239 D15 0.69502 0.00295 0.00000 0.04568 0.04440 0.73942 D16 -2.41424 0.00212 0.00000 -0.01998 -0.02065 -2.43489 D17 -1.40313 0.00176 0.00000 -0.02423 -0.02460 -1.42772 D18 1.77080 0.00093 0.00000 -0.08988 -0.08964 1.68116 D19 -0.19175 -0.00261 0.00000 -0.04086 -0.04154 -0.23329 D20 1.98300 -0.00207 0.00000 -0.03638 -0.03700 1.94599 D21 -2.32187 -0.00101 0.00000 -0.04099 -0.04148 -2.36335 D22 -2.34945 -0.00263 0.00000 -0.02573 -0.02618 -2.37562 D23 -0.17470 -0.00209 0.00000 -0.02124 -0.02164 -0.19634 D24 1.80361 -0.00103 0.00000 -0.02585 -0.02612 1.77749 D25 1.98459 -0.00289 0.00000 -0.03067 -0.03101 1.95358 D26 -2.12386 -0.00234 0.00000 -0.02618 -0.02647 -2.15033 D27 -0.14554 -0.00129 0.00000 -0.03080 -0.03095 -0.17649 D28 -0.69580 0.00069 0.00000 0.08544 0.08505 -0.61075 D29 2.60419 0.00062 0.00000 0.05834 0.05799 2.66218 D30 2.41386 0.00151 0.00000 0.15005 0.14954 2.56340 D31 -0.56934 0.00144 0.00000 0.12296 0.12248 -0.44686 D32 -0.08057 -0.00041 0.00000 -0.02949 -0.02915 -0.10972 D33 -2.17821 -0.00045 0.00000 -0.05896 -0.05807 -2.23628 D34 1.98531 0.00086 0.00000 0.02999 0.02933 2.01464 D35 -0.09798 -0.00186 0.00000 -0.13056 -0.13115 -0.22914 D36 -2.19563 -0.00190 0.00000 -0.16003 -0.16008 -2.35570 D37 1.96790 -0.00059 0.00000 -0.07108 -0.07268 1.89522 D38 -1.57163 -0.00116 0.00000 -0.07401 -0.07368 -1.64531 D39 2.61391 -0.00120 0.00000 -0.10348 -0.10260 2.51131 D40 0.49425 0.00010 0.00000 -0.01453 -0.01520 0.47905 D41 1.60602 -0.00039 0.00000 -0.00590 -0.00607 1.59996 D42 -0.49162 -0.00043 0.00000 -0.03537 -0.03499 -0.52661 D43 -2.61128 0.00087 0.00000 0.05358 0.05241 -2.55887 Item Value Threshold Converged? Maximum Force 0.018792 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.254922 0.001800 NO RMS Displacement 0.063538 0.001200 NO Predicted change in Energy=-4.958365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061712 -0.628920 1.830718 2 6 0 -1.215290 2.288821 0.315216 3 6 0 -1.716088 0.995534 -0.072729 4 6 0 -2.280717 -0.091107 0.604785 5 1 0 -1.485053 -0.186617 2.636179 6 1 0 -0.597992 2.674118 -0.548867 7 1 0 -1.668492 0.826260 -1.169138 8 1 0 -2.965330 -0.682052 -0.049563 9 6 0 -0.245239 1.547663 2.505609 10 6 0 -0.354540 2.550725 1.537363 11 1 0 -0.907932 1.547330 3.376602 12 1 0 0.550846 0.799728 2.479293 13 1 0 0.658303 2.832839 1.127597 14 1 0 -0.766679 3.473301 2.042341 15 1 0 -2.507123 -1.600791 2.086054 16 1 0 -2.099985 2.989551 0.416576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.395054 0.000000 3 C 2.526146 1.440102 0.000000 4 C 1.356509 2.623556 1.399507 0.000000 5 H 1.084867 3.404032 2.964631 2.183751 0.000000 6 H 4.326079 1.129668 2.072315 3.436415 4.372093 7 H 3.357277 2.132554 1.110420 2.088824 3.942082 8 H 2.086817 3.467246 2.091755 1.116280 3.106427 9 C 2.914201 2.507615 3.019283 3.231389 2.135864 10 C 3.620861 1.517606 2.620082 3.399873 3.158876 11 H 2.908097 3.164864 3.585453 3.500283 1.971767 12 H 3.047482 3.165417 3.419085 3.510715 2.267680 13 H 4.458322 2.113354 3.233296 4.178592 3.998363 14 H 4.306985 2.141776 3.393263 4.130846 3.776732 15 H 1.099145 4.464726 3.467994 2.127102 1.829523 16 H 3.885176 1.133129 2.088756 3.091690 3.923369 6 7 8 9 10 6 H 0.000000 7 H 2.223800 0.000000 8 H 4.137326 2.282596 0.000000 9 C 3.274623 4.006225 4.347347 0.000000 10 C 2.104008 3.467766 4.448079 1.398420 0.000000 11 H 4.095732 4.664991 4.576203 1.094436 2.166990 12 H 3.742047 4.270505 4.577584 1.092635 2.184707 13 H 2.100952 3.836056 5.183713 2.089733 1.128427 14 H 2.716893 4.258368 5.145590 2.048072 1.129606 15 H 5.372377 4.146101 2.369577 3.899347 4.708477 16 H 1.813163 2.716709 3.800892 3.143753 2.120214 11 12 13 14 15 11 H 0.000000 12 H 1.868716 0.000000 13 H 3.027152 2.443803 0.000000 14 H 2.347248 3.012439 1.810393 0.000000 15 H 3.759466 3.907467 5.531332 5.364464 0.000000 16 H 3.501820 4.009617 2.852763 2.157506 4.901445 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 -1.816900 -0.955271 0.078525 2 6 0 0.894516 1.086522 0.153971 3 6 0 -0.503701 1.187699 -0.175641 4 6 0 -1.631774 0.387997 0.040107 5 1 0 -1.041514 -1.713087 0.116318 6 1 0 1.439043 1.835185 -0.493442 7 1 0 -0.754875 2.132351 -0.702497 8 1 0 -2.570584 0.990689 0.078559 9 6 0 1.054796 -1.398070 -0.144771 10 6 0 1.720065 -0.181477 0.036605 11 1 0 0.810139 -2.026703 0.717060 12 1 0 0.845637 -1.802879 -1.137864 13 1 0 2.443215 0.016533 -0.806718 14 1 0 2.337843 -0.263969 0.978706 15 1 0 -2.837217 -1.363801 0.091809 16 1 0 1.026308 1.431289 1.225301 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1706119 2.9329171 1.9697117 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3799187250 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004771 0.000164 0.005100 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.176556429993 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009587781 0.009800849 -0.004303593 2 6 -0.020816254 -0.008175930 -0.028575186 3 6 0.003171483 0.002210227 0.001435352 4 6 0.000688518 -0.005745399 0.002046934 5 1 0.001233973 0.001713129 0.002801927 6 1 -0.003359144 0.002678945 -0.004400459 7 1 0.000934379 0.000695606 0.000328896 8 1 0.003185482 -0.001465952 -0.000768151 9 6 0.003781589 -0.020739959 0.016904404 10 6 0.017413269 0.021336057 0.014382421 11 1 0.000798668 0.000227643 0.001739790 12 1 -0.000293367 -0.001121340 -0.000731239 13 1 0.002160162 -0.001183885 -0.000676427 14 1 -0.001860081 0.003273980 -0.003368720 15 1 0.002197143 -0.001187343 -0.001494458 16 1 0.000351961 -0.002316627 0.004678510 ------------------------------------------------------------------- Cartesian Forces: Max 0.028575186 RMS 0.008430319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033381090 RMS 0.004753193 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 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 --- -0.05490 -0.01130 -0.00598 0.00748 0.01195 Eigenvalues --- 0.01609 0.01703 0.01801 0.01859 0.02330 Eigenvalues --- 0.02475 0.02838 0.03304 0.03352 0.04323 Eigenvalues --- 0.04372 0.04496 0.05022 0.05590 0.05781 Eigenvalues --- 0.06322 0.07243 0.07975 0.08233 0.10388 Eigenvalues --- 0.10858 0.11897 0.13354 0.28301 0.32901 Eigenvalues --- 0.37410 0.37524 0.38664 0.38856 0.39441 Eigenvalues --- 0.40067 0.40694 0.42328 0.43205 0.46015 Eigenvalues --- 0.54433 0.63305 Eigenvectors required to have negative eigenvalues: R7 D17 D15 D13 D19 1 -0.52351 -0.25952 -0.22160 -0.19770 0.18535 D21 R12 D25 D22 D18 1 0.17829 0.17471 0.17268 0.16801 -0.16592 RFO step: Lambda0=1.014209095D-02 Lambda=-1.31077686D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08559294 RMS(Int)= 0.00656944 Iteration 2 RMS(Cart)= 0.00647591 RMS(Int)= 0.00217109 Iteration 3 RMS(Cart)= 0.00002634 RMS(Int)= 0.00217100 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00217100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56343 -0.00464 0.00000 -0.01032 -0.00930 2.55413 R2 2.05010 0.00261 0.00000 -0.04412 -0.03993 2.01018 R3 5.50704 0.00121 0.00000 -0.08123 -0.08470 5.42234 R4 2.07708 -0.00019 0.00000 -0.00097 -0.00097 2.07611 R5 2.72140 -0.00416 0.00000 -0.03008 -0.02985 2.69154 R6 2.13476 0.00244 0.00000 0.00594 0.00594 2.14071 R7 2.86786 0.03338 0.00000 -0.03745 -0.03826 2.82960 R8 2.14130 -0.00129 0.00000 0.00430 0.00430 2.14560 R9 2.64469 -0.00004 0.00000 -0.03087 -0.03021 2.61448 R10 2.09839 -0.00039 0.00000 0.00381 0.00381 2.10220 R11 2.10946 -0.00073 0.00000 0.00264 0.00264 2.11210 R12 4.03620 -0.00199 0.00000 0.09317 0.09577 4.13197 R13 2.64263 0.02445 0.00000 0.11703 0.11593 2.75857 R14 2.06818 0.00090 0.00000 -0.00279 -0.00279 2.06539 R15 2.06478 0.00057 0.00000 -0.00493 -0.00493 2.05985 R16 2.13242 0.00189 0.00000 0.00369 0.00369 2.13611 R17 2.13465 0.00185 0.00000 -0.00313 -0.00313 2.13152 A1 2.20826 0.00359 0.00000 0.06964 0.06816 2.27642 A2 1.58461 0.00493 0.00000 -0.00650 -0.00788 1.57672 A3 2.08872 -0.00283 0.00000 -0.00573 -0.00549 2.08323 A4 1.98605 -0.00077 0.00000 -0.06446 -0.06377 1.92228 A5 2.60449 -0.00238 0.00000 0.00458 0.00327 2.60776 A6 1.86531 -0.00174 0.00000 -0.01185 -0.00923 1.85607 A7 2.17628 -0.00266 0.00000 -0.02057 -0.02718 2.14910 A8 1.88383 0.00244 0.00000 0.00476 0.00630 1.89013 A9 1.82058 0.00429 0.00000 0.05011 0.05124 1.87181 A10 1.85890 -0.00035 0.00000 -0.02592 -0.02679 1.83211 A11 1.83803 -0.00173 0.00000 0.00110 0.00385 1.84189 A12 2.35629 0.00097 0.00000 0.03626 0.03217 2.38846 A13 1.96924 -0.00146 0.00000 -0.02495 -0.02287 1.94637 A14 1.95728 0.00047 0.00000 -0.01132 -0.00932 1.94796 A15 2.31884 0.00375 0.00000 0.04416 0.04275 2.36159 A16 2.00302 -0.00182 0.00000 -0.01988 -0.01902 1.98400 A17 1.95487 -0.00186 0.00000 -0.02382 -0.02316 1.93171 A18 1.90357 -0.00271 0.00000 -0.04232 -0.04288 1.86069 A19 1.37622 0.00177 0.00000 0.04404 0.04134 1.41756 A20 1.50806 0.00010 0.00000 0.05308 0.05528 1.56334 A21 2.18876 -0.00317 0.00000 -0.04146 -0.04669 2.14207 A22 1.15886 0.00029 0.00000 -0.01915 -0.01568 1.14318 A23 1.43900 0.00162 0.00000 0.10706 0.10875 1.54775 A24 2.09893 0.00019 0.00000 0.00622 0.00840 2.10732 A25 2.13089 0.00036 0.00000 -0.03087 -0.03207 2.09883 A26 2.04894 -0.00047 0.00000 0.01981 0.01758 2.06652 A27 2.06932 -0.00450 0.00000 0.04636 0.03788 2.10720 A28 1.83360 0.00138 0.00000 -0.02958 -0.02688 1.80673 A29 1.86922 -0.00091 0.00000 -0.00591 -0.00398 1.86525 A30 1.93970 0.00141 0.00000 -0.02671 -0.02438 1.91532 A31 1.88054 0.00345 0.00000 0.01580 0.01794 1.89848 A32 1.86046 -0.00072 0.00000 -0.00431 -0.00555 1.85491 D1 0.20754 -0.00074 0.00000 0.03509 0.03563 0.24317 D2 -3.06816 -0.00029 0.00000 0.03716 0.03899 -3.02918 D3 0.10803 -0.00357 0.00000 -0.05739 -0.05789 0.05014 D4 3.11551 -0.00312 0.00000 -0.05532 -0.05453 3.06097 D5 -2.95421 -0.00143 0.00000 -0.00153 -0.00365 -2.95786 D6 0.05327 -0.00098 0.00000 0.00054 -0.00029 0.05298 D7 0.19442 0.00163 0.00000 0.08679 0.08388 0.27829 D8 2.26053 0.00244 0.00000 0.10756 0.10486 2.36539 D9 -1.94860 0.00161 0.00000 0.10635 0.10507 -1.84353 D10 -3.08221 -0.00171 0.00000 -0.01013 -0.01127 -3.09348 D11 -1.01609 -0.00090 0.00000 0.01065 0.00971 -1.00638 D12 1.05796 -0.00173 0.00000 0.00943 0.00992 1.06789 D13 2.86192 0.00302 0.00000 -0.16144 -0.16121 2.70071 D14 -0.31239 0.00233 0.00000 -0.16266 -0.16244 -0.47483 D15 0.73942 0.00063 0.00000 -0.20597 -0.20440 0.53502 D16 -2.43489 -0.00005 0.00000 -0.20719 -0.20563 -2.64051 D17 -1.42772 0.00293 0.00000 -0.19492 -0.19358 -1.62130 D18 1.68116 0.00224 0.00000 -0.19614 -0.19481 1.48635 D19 -0.23329 -0.00135 0.00000 0.23386 0.23454 0.00126 D20 1.94599 -0.00147 0.00000 0.20567 0.20492 2.15091 D21 -2.36335 -0.00205 0.00000 0.18502 0.18537 -2.17798 D22 -2.37562 -0.00111 0.00000 0.21671 0.21827 -2.15735 D23 -0.19634 -0.00123 0.00000 0.18853 0.18865 -0.00770 D24 1.77749 -0.00181 0.00000 0.16788 0.16910 1.94660 D25 1.95358 -0.00177 0.00000 0.22501 0.22562 2.17919 D26 -2.15033 -0.00189 0.00000 0.19683 0.19599 -1.95434 D27 -0.17649 -0.00247 0.00000 0.17618 0.17645 -0.00004 D28 -0.61075 0.00118 0.00000 0.10970 0.11190 -0.49884 D29 2.66218 0.00075 0.00000 0.10761 0.10855 2.77073 D30 2.56340 0.00189 0.00000 0.11110 0.11331 2.67671 D31 -0.44686 0.00146 0.00000 0.10901 0.10996 -0.33690 D32 -0.10972 0.00080 0.00000 -0.15871 -0.16312 -0.27284 D33 -2.23628 0.00121 0.00000 -0.13091 -0.13357 -2.36986 D34 2.01464 -0.00074 0.00000 -0.12037 -0.12384 1.89080 D35 -0.22914 -0.00085 0.00000 -0.23070 -0.22828 -0.45742 D36 -2.35570 -0.00044 0.00000 -0.20290 -0.19873 -2.55443 D37 1.89522 -0.00238 0.00000 -0.19236 -0.18900 1.70622 D38 -1.64531 0.00016 0.00000 -0.18950 -0.19041 -1.83572 D39 2.51131 0.00057 0.00000 -0.16170 -0.16086 2.35045 D40 0.47905 -0.00137 0.00000 -0.15117 -0.15113 0.32792 D41 1.59996 -0.00077 0.00000 -0.13422 -0.13627 1.46369 D42 -0.52661 -0.00036 0.00000 -0.10642 -0.10672 -0.63332 D43 -2.55887 -0.00230 0.00000 -0.09588 -0.09699 -2.65586 Item Value Threshold Converged? Maximum Force 0.033381 0.000450 NO RMS Force 0.004753 0.000300 NO Maximum Displacement 0.306903 0.001800 NO RMS Displacement 0.087481 0.001200 NO Predicted change in Energy=-5.032066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063337 -0.604978 1.853184 2 6 0 -1.176069 2.292419 0.274550 3 6 0 -1.731705 1.022939 -0.054586 4 6 0 -2.254299 -0.058721 0.631737 5 1 0 -1.571813 -0.217134 2.713139 6 1 0 -0.495420 2.575220 -0.585686 7 1 0 -1.782042 0.872633 -1.155669 8 1 0 -2.911703 -0.669000 -0.035028 9 6 0 -0.215954 1.487239 2.518869 10 6 0 -0.421468 2.551927 1.541562 11 1 0 -0.787006 1.466241 3.450543 12 1 0 0.609310 0.785019 2.400629 13 1 0 0.578118 2.936243 1.179776 14 1 0 -0.928174 3.420658 2.052273 15 1 0 -2.501425 -1.586950 2.078571 16 1 0 -2.010036 3.062628 0.254170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.416759 0.000000 3 C 2.529758 1.424304 0.000000 4 C 1.351590 2.611134 1.383521 0.000000 5 H 1.063739 3.521532 3.037045 2.196159 0.000000 6 H 4.303499 1.132812 2.054274 3.393142 4.453998 7 H 3.363875 2.104404 1.112434 2.070089 4.024855 8 H 2.071031 3.446486 2.062870 1.117675 3.090616 9 C 2.869378 2.570430 3.022540 3.179010 2.186546 10 C 3.571959 1.497360 2.569478 3.317007 3.219253 11 H 2.910417 3.304675 3.657172 3.524787 1.998360 12 H 3.061835 3.159121 3.400741 3.470033 2.420593 13 H 4.468894 2.076324 3.243404 4.158455 4.113052 14 H 4.187359 2.120065 3.291440 3.985299 3.752939 15 H 1.098631 4.478902 3.457506 2.118935 1.772921 16 H 4.001377 1.135402 2.081618 3.153576 4.122549 6 7 8 9 10 6 H 0.000000 7 H 2.208863 0.000000 8 H 4.082475 2.215536 0.000000 9 C 3.301525 4.041361 4.294045 0.000000 10 C 2.128660 3.456334 4.365922 1.459770 0.000000 11 H 4.195950 4.749701 4.606821 1.092958 2.226330 12 H 3.652851 4.286431 4.521518 1.090024 2.218662 13 H 2.097541 3.909366 5.162594 2.126814 1.130380 14 H 2.803724 4.184783 5.001651 2.112601 1.127950 15 H 5.333477 4.126423 2.340569 3.855888 4.663144 16 H 1.799163 2.614518 3.849894 3.290812 2.107544 11 12 13 14 15 11 H 0.000000 12 H 1.875122 0.000000 13 H 3.029993 2.473706 0.000000 14 H 2.407246 3.071124 1.806883 0.000000 15 H 3.760787 3.925128 5.545331 5.248995 0.000000 16 H 3.776381 4.081147 2.751593 2.128799 5.018813 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 -1.832168 -0.899502 0.095250 2 6 0 0.948412 1.086080 0.104253 3 6 0 -0.447512 1.203020 -0.153356 4 6 0 -1.577037 0.426379 0.034083 5 1 0 -1.170217 -1.725097 0.203676 6 1 0 1.467928 1.762685 -0.641114 7 1 0 -0.698729 2.190439 -0.599901 8 1 0 -2.497202 1.060795 0.030973 9 6 0 0.966506 -1.468202 -0.182846 10 6 0 1.675158 -0.223072 0.097139 11 1 0 0.732575 -2.170797 0.621016 12 1 0 0.792238 -1.781403 -1.212258 13 1 0 2.491633 -0.067868 -0.669047 14 1 0 2.191908 -0.316044 1.095436 15 1 0 -2.873793 -1.248646 0.085051 16 1 0 1.163499 1.547717 1.119028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0225858 3.0228649 1.9859303 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4192263290 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.001768 0.000278 0.018080 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.181137804037 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0085 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 -0.012904748 -0.000068491 0.000664536 2 6 -0.010599233 0.004559925 -0.020447204 3 6 -0.005814464 -0.011292776 -0.009753699 4 6 -0.003757314 -0.006540484 -0.006266851 5 1 0.009572659 0.013817691 0.013480926 6 1 -0.000715709 0.002778594 -0.002502487 7 1 0.000391251 0.000402713 -0.001184734 8 1 0.002214249 -0.003189085 -0.000611747 9 6 -0.004351299 0.013651004 -0.021751655 10 6 0.022076369 -0.006010777 0.045569107 11 1 0.000797995 0.001910945 -0.001230531 12 1 -0.000576363 -0.001096881 -0.000847330 13 1 0.003395674 -0.001561437 0.003809893 14 1 -0.000143934 -0.000505401 0.001940322 15 1 0.001342160 -0.005091034 -0.003986419 16 1 -0.000927293 -0.001764507 0.003117873 ------------------------------------------------------------------- Cartesian Forces: Max 0.045569107 RMS 0.010148016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035240040 RMS 0.005887754 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 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 --- -0.04597 -0.00774 -0.00714 0.00766 0.01223 Eigenvalues --- 0.01608 0.01703 0.01858 0.01890 0.02360 Eigenvalues --- 0.02549 0.02870 0.03385 0.03427 0.04279 Eigenvalues --- 0.04435 0.04804 0.05051 0.05599 0.05782 Eigenvalues --- 0.06120 0.07430 0.08197 0.08756 0.10421 Eigenvalues --- 0.10973 0.11902 0.13664 0.29010 0.33669 Eigenvalues --- 0.37518 0.37816 0.38664 0.38859 0.39533 Eigenvalues --- 0.40082 0.40734 0.42330 0.43307 0.46350 Eigenvalues --- 0.54543 0.63136 Eigenvectors required to have negative eigenvalues: R7 D8 D9 D3 D7 1 0.47841 0.23147 0.22250 -0.21426 0.21342 D37 D30 D17 D4 D31 1 -0.21104 0.21070 0.20129 -0.17791 0.17592 RFO step: Lambda0=1.220571221D-02 Lambda=-1.76692662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.08040412 RMS(Int)= 0.00393132 Iteration 2 RMS(Cart)= 0.00434305 RMS(Int)= 0.00160348 Iteration 3 RMS(Cart)= 0.00001203 RMS(Int)= 0.00160345 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00160345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55413 0.00544 0.00000 0.01657 0.01740 2.57153 R2 2.01018 0.01362 0.00000 0.04895 0.05238 2.06256 R3 5.42234 0.00826 0.00000 0.19509 0.19106 5.61340 R4 2.07611 0.00320 0.00000 0.00169 0.00169 2.07781 R5 2.69154 0.01709 0.00000 0.07057 0.07066 2.76221 R6 2.14071 0.00216 0.00000 -0.00218 -0.00218 2.13853 R7 2.82960 0.03524 0.00000 0.05667 0.05606 2.88566 R8 2.14560 -0.00057 0.00000 -0.00582 -0.00582 2.13978 R9 2.61448 0.00387 0.00000 0.02025 0.02094 2.63542 R10 2.10220 0.00110 0.00000 0.00063 0.00063 2.10283 R11 2.11210 0.00080 0.00000 -0.00255 -0.00255 2.10955 R12 4.13197 -0.00785 0.00000 0.03860 0.04219 4.17416 R13 2.75857 -0.02808 0.00000 -0.07978 -0.08048 2.67809 R14 2.06539 -0.00150 0.00000 0.00053 0.00053 2.06593 R15 2.05985 0.00036 0.00000 0.00214 0.00214 2.06199 R16 2.13611 0.00125 0.00000 0.00073 0.00073 2.13684 R17 2.13152 0.00055 0.00000 -0.00311 -0.00311 2.12840 A1 2.27642 0.00083 0.00000 -0.03879 -0.04067 2.23576 A2 1.57672 0.00656 0.00000 0.01006 0.00805 1.58478 A3 2.08323 -0.00433 0.00000 -0.01303 -0.01379 2.06944 A4 1.92228 0.00350 0.00000 0.05261 0.05512 1.97740 A5 2.60776 -0.00278 0.00000 0.02178 0.01860 2.62636 A6 1.85607 -0.00090 0.00000 0.00754 0.00866 1.86473 A7 2.14910 0.00016 0.00000 0.06173 0.05743 2.20653 A8 1.89013 0.00089 0.00000 -0.02365 -0.02184 1.86828 A9 1.87181 0.00043 0.00000 -0.01534 -0.01479 1.85702 A10 1.83211 0.00020 0.00000 0.01413 0.01326 1.84537 A11 1.84189 -0.00074 0.00000 -0.04892 -0.04770 1.79419 A12 2.38846 -0.00597 0.00000 0.01420 0.00955 2.39801 A13 1.94637 0.00235 0.00000 -0.01873 -0.01773 1.92864 A14 1.94796 0.00364 0.00000 0.00663 0.00752 1.95548 A15 2.36159 -0.00484 0.00000 -0.04290 -0.04513 2.31646 A16 1.98400 0.00117 0.00000 0.01638 0.01705 2.00104 A17 1.93171 0.00361 0.00000 0.02316 0.02416 1.95587 A18 1.86069 0.00566 0.00000 0.01783 0.01698 1.87767 A19 1.41756 -0.00079 0.00000 -0.05601 -0.05566 1.36190 A20 1.56334 -0.00308 0.00000 -0.01560 -0.01635 1.54699 A21 2.14207 0.00502 0.00000 0.02236 0.01917 2.16124 A22 1.14318 -0.00252 0.00000 -0.00755 -0.00512 1.13807 A23 1.54775 -0.00081 0.00000 -0.06602 -0.06514 1.48260 A24 2.10732 -0.00226 0.00000 -0.01449 -0.01512 2.09221 A25 2.09883 0.00105 0.00000 0.03161 0.03222 2.13105 A26 2.06652 0.00092 0.00000 -0.00950 -0.01084 2.05568 A27 2.10720 -0.00214 0.00000 -0.04837 -0.05271 2.05449 A28 1.80673 0.00258 0.00000 0.02238 0.02450 1.83123 A29 1.86525 0.00320 0.00000 0.01340 0.01332 1.87856 A30 1.91532 -0.00128 0.00000 -0.00159 -0.00085 1.91448 A31 1.89848 -0.00230 0.00000 0.00509 0.00677 1.90525 A32 1.85491 0.00047 0.00000 0.01710 0.01617 1.87108 D1 0.24317 0.00091 0.00000 0.01348 0.01410 0.25728 D2 -3.02918 0.00066 0.00000 -0.02091 -0.02018 -3.04936 D3 0.05014 -0.00144 0.00000 0.11719 0.11367 0.16380 D4 3.06097 -0.00169 0.00000 0.08281 0.07938 3.14035 D5 -2.95786 0.00106 0.00000 0.03389 0.03412 -2.92374 D6 0.05298 0.00081 0.00000 -0.00049 -0.00017 0.05281 D7 0.27829 0.00385 0.00000 -0.03674 -0.03504 0.24325 D8 2.36539 0.00125 0.00000 -0.06630 -0.06550 2.29989 D9 -1.84353 0.00282 0.00000 -0.06790 -0.06644 -1.90997 D10 -3.09348 0.00003 0.00000 0.09815 0.09870 -2.99478 D11 -1.00638 -0.00257 0.00000 0.06858 0.06824 -0.93814 D12 1.06789 -0.00100 0.00000 0.06698 0.06730 1.13518 D13 2.70071 0.00084 0.00000 -0.10037 -0.10003 2.60068 D14 -0.47483 0.00189 0.00000 -0.00999 -0.01035 -0.48518 D15 0.53502 0.00098 0.00000 -0.13491 -0.13618 0.39884 D16 -2.64051 0.00203 0.00000 -0.04454 -0.04650 -2.68701 D17 -1.62130 0.00103 0.00000 -0.09128 -0.09075 -1.71205 D18 1.48635 0.00209 0.00000 -0.00090 -0.00107 1.48528 D19 0.00126 -0.00262 0.00000 0.18108 0.18230 0.18356 D20 2.15091 -0.00355 0.00000 0.16567 0.16663 2.31754 D21 -2.17798 -0.00071 0.00000 0.19930 0.20111 -1.97687 D22 -2.15735 -0.00187 0.00000 0.13554 0.13594 -2.02142 D23 -0.00770 -0.00280 0.00000 0.12013 0.12027 0.11257 D24 1.94660 0.00004 0.00000 0.15376 0.15475 2.10134 D25 2.17919 -0.00195 0.00000 0.14774 0.14704 2.32624 D26 -1.95434 -0.00288 0.00000 0.13234 0.13137 -1.82296 D27 -0.00004 -0.00004 0.00000 0.16597 0.16585 0.16581 D28 -0.49884 0.00373 0.00000 -0.05500 -0.05606 -0.55490 D29 2.77073 0.00409 0.00000 -0.02115 -0.02221 2.74852 D30 2.67671 0.00269 0.00000 -0.14509 -0.14634 2.53037 D31 -0.33690 0.00305 0.00000 -0.11124 -0.11250 -0.44939 D32 -0.27284 0.00016 0.00000 -0.08305 -0.08160 -0.35444 D33 -2.36986 -0.00065 0.00000 -0.07597 -0.07544 -2.44529 D34 1.89080 0.00079 0.00000 -0.09844 -0.09828 1.79252 D35 -0.45742 -0.00361 0.00000 -0.02889 -0.02662 -0.48404 D36 -2.55443 -0.00443 0.00000 -0.02180 -0.02046 -2.57489 D37 1.70622 -0.00298 0.00000 -0.04427 -0.04330 1.66292 D38 -1.83572 -0.00158 0.00000 -0.02215 -0.02062 -1.85634 D39 2.35045 -0.00239 0.00000 -0.01507 -0.01445 2.33600 D40 0.32792 -0.00095 0.00000 -0.03754 -0.03730 0.29062 D41 1.46369 0.00043 0.00000 -0.07809 -0.07721 1.38648 D42 -0.63332 -0.00038 0.00000 -0.07100 -0.07105 -0.70438 D43 -2.65586 0.00106 0.00000 -0.09347 -0.09389 -2.74975 Item Value Threshold Converged? Maximum Force 0.035240 0.000450 NO RMS Force 0.005888 0.000300 NO Maximum Displacement 0.318714 0.001800 NO RMS Displacement 0.080231 0.001200 NO Predicted change in Energy=-4.644900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062612 -0.655348 1.831294 2 6 0 -1.127477 2.262386 0.273502 3 6 0 -1.782806 0.997939 -0.055547 4 6 0 -2.346290 -0.075874 0.633168 5 1 0 -1.444568 -0.261737 2.640228 6 1 0 -0.384133 2.471430 -0.553778 7 1 0 -1.792196 0.838851 -1.156844 8 1 0 -3.080359 -0.637037 0.006732 9 6 0 -0.186365 1.548342 2.500039 10 6 0 -0.421512 2.603651 1.583831 11 1 0 -0.784810 1.475505 3.412034 12 1 0 0.640311 0.846884 2.376808 13 1 0 0.563058 3.064550 1.272658 14 1 0 -1.020215 3.409729 2.094074 15 1 0 -2.520201 -1.626968 2.066938 16 1 0 -1.912849 3.074081 0.192897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.437202 0.000000 3 C 2.524246 1.461696 0.000000 4 C 1.360797 2.661263 1.394603 0.000000 5 H 1.091459 3.474642 2.994728 2.208153 0.000000 6 H 4.275816 1.131659 2.091816 3.427485 4.335482 7 H 3.351824 2.124663 1.112767 2.085158 3.968614 8 H 2.089299 3.505933 2.088222 1.116326 3.122813 9 C 2.970484 2.520519 3.063101 3.284594 2.208872 10 C 3.657256 1.527026 2.668144 3.433421 3.220725 11 H 2.944835 3.253764 3.639806 3.545009 2.012206 12 H 3.140077 3.090730 3.436665 3.579322 2.375953 13 H 4.587359 2.121247 3.396776 4.328454 4.118859 14 H 4.204818 2.154619 3.319510 4.005264 3.736044 15 H 1.099528 4.503683 3.455262 2.119395 1.830165 16 H 4.076201 1.132323 2.094995 3.209973 4.163701 6 7 8 9 10 6 H 0.000000 7 H 2.238670 0.000000 8 H 4.152875 2.278490 0.000000 9 C 3.196405 4.056460 4.400871 0.000000 10 C 2.142021 3.536183 4.478701 1.417183 0.000000 11 H 4.108537 4.721737 4.618275 1.093241 2.178767 12 H 3.503851 4.289971 4.654317 1.091157 2.200570 13 H 2.141222 4.050116 5.345915 2.089734 1.130767 14 H 2.880300 4.215903 4.997750 2.079633 1.126302 15 H 5.312985 4.123472 2.353336 3.964462 4.747212 16 H 1.804905 2.613927 3.894886 3.260603 2.092866 11 12 13 14 15 11 H 0.000000 12 H 1.870248 0.000000 13 H 2.986427 2.478539 0.000000 14 H 2.352373 3.066832 1.816763 0.000000 15 H 3.800816 4.025519 5.669895 5.255379 0.000000 16 H 3.767063 4.030943 2.701127 2.126953 5.097134 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 -1.831603 -0.974841 0.053146 2 6 0 0.905483 1.104259 0.045040 3 6 0 -0.542281 1.186804 -0.138586 4 6 0 -1.653284 0.373861 0.084376 5 1 0 -1.068500 -1.755196 0.051479 6 1 0 1.375860 1.729388 -0.772647 7 1 0 -0.818868 2.146690 -0.628861 8 1 0 -2.595419 0.966181 0.172251 9 6 0 1.099396 -1.398921 -0.177453 10 6 0 1.735704 -0.173661 0.142323 11 1 0 0.831255 -2.097522 0.619562 12 1 0 0.945411 -1.720470 -1.208723 13 1 0 2.611017 -0.005904 -0.553607 14 1 0 2.148577 -0.233490 1.188513 15 1 0 -2.857623 -1.369978 0.063632 16 1 0 1.147796 1.635298 1.015318 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1133368 2.8560398 1.9254769 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6902135570 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.001245 0.001753 -0.022784 Ang= 2.62 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) = 0.182090831299 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0085 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 -0.009969834 0.011423897 -0.000838223 2 6 -0.016965724 -0.014584061 -0.019115097 3 6 0.013534354 0.012907701 0.002848649 4 6 0.004516901 -0.004052745 0.005078015 5 1 0.000331525 0.002275017 -0.002734577 6 1 -0.002182678 -0.000328363 -0.002221059 7 1 -0.001142030 0.001196922 0.000917243 8 1 0.002762135 -0.001200412 -0.000529105 9 6 0.000974497 -0.010459271 0.005139278 10 6 0.007975865 0.005235472 0.012557722 11 1 0.000676716 -0.000513995 0.001212647 12 1 -0.000053225 -0.000554211 -0.001035091 13 1 0.000133843 0.000353218 -0.001073494 14 1 -0.000964062 0.001487434 -0.001026495 15 1 0.002420299 -0.001473439 -0.000917982 16 1 -0.002048584 -0.001713165 0.001737570 ------------------------------------------------------------------- Cartesian Forces: Max 0.019115097 RMS 0.006400036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018436859 RMS 0.003277672 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 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 --- -0.04665 -0.01012 -0.00326 0.00779 0.01225 Eigenvalues --- 0.01609 0.01710 0.01799 0.01930 0.02374 Eigenvalues --- 0.02459 0.02929 0.03309 0.03371 0.04257 Eigenvalues --- 0.04571 0.05137 0.05207 0.05613 0.05785 Eigenvalues --- 0.06404 0.07491 0.08241 0.09037 0.10375 Eigenvalues --- 0.11159 0.11872 0.13818 0.30797 0.33387 Eigenvalues --- 0.37537 0.38235 0.38665 0.38864 0.39515 Eigenvalues --- 0.40148 0.40767 0.42330 0.43575 0.46984 Eigenvalues --- 0.54633 0.63484 Eigenvectors required to have negative eigenvalues: R7 D8 D30 D9 D37 1 0.46755 0.22997 0.22226 0.22140 -0.22058 D7 D3 D31 D36 D17 1 0.21747 -0.20179 0.19119 -0.18911 0.18681 RFO step: Lambda0=4.859315121D-03 Lambda=-1.05248195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.07319269 RMS(Int)= 0.00663330 Iteration 2 RMS(Cart)= 0.00672500 RMS(Int)= 0.00330752 Iteration 3 RMS(Cart)= 0.00007362 RMS(Int)= 0.00330702 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00330702 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00330702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57153 -0.00787 0.00000 -0.04313 -0.04399 2.52755 R2 2.06256 -0.00213 0.00000 -0.01630 -0.00654 2.05601 R3 5.61340 -0.00279 0.00000 0.14786 0.13361 5.74701 R4 2.07781 0.00010 0.00000 -0.00135 -0.00135 2.07645 R5 2.76221 -0.01841 0.00000 -0.08529 -0.08414 2.67806 R6 2.13853 0.00013 0.00000 -0.00341 -0.00341 2.13511 R7 2.88566 0.01844 0.00000 0.05726 0.05880 2.94446 R8 2.13978 0.00007 0.00000 0.00332 0.00332 2.14310 R9 2.63542 0.00013 0.00000 0.02706 0.02688 2.66230 R10 2.10283 -0.00107 0.00000 0.00269 0.00269 2.10552 R11 2.10955 -0.00092 0.00000 -0.00163 -0.00163 2.10792 R12 4.17416 -0.00306 0.00000 0.12884 0.14186 4.31602 R13 2.67809 0.00721 0.00000 -0.01085 -0.01057 2.66752 R14 2.06593 0.00068 0.00000 0.00178 0.00178 2.06770 R15 2.06199 0.00043 0.00000 -0.00039 -0.00039 2.06160 R16 2.13684 0.00056 0.00000 -0.00890 -0.00890 2.12794 R17 2.12840 0.00111 0.00000 -0.00265 -0.00265 2.12575 A1 2.23576 -0.00042 0.00000 -0.00588 -0.01996 2.21580 A2 1.58478 0.00073 0.00000 -0.02095 -0.01996 1.56481 A3 2.06944 0.00031 0.00000 0.02045 0.02014 2.08958 A4 1.97740 0.00013 0.00000 -0.00981 -0.00496 1.97244 A5 2.62636 -0.00125 0.00000 0.00723 0.00222 2.62858 A6 1.86473 -0.00203 0.00000 0.03892 0.03869 1.90343 A7 2.20653 -0.00120 0.00000 -0.01520 -0.01716 2.18936 A8 1.86828 -0.00030 0.00000 0.02590 0.02664 1.89493 A9 1.85702 0.00262 0.00000 -0.02489 -0.02335 1.83368 A10 1.84537 0.00024 0.00000 0.00330 0.00208 1.84745 A11 1.79419 0.00096 0.00000 -0.02729 -0.02746 1.76673 A12 2.39801 0.00090 0.00000 -0.00039 -0.00403 2.39398 A13 1.92864 -0.00091 0.00000 0.02953 0.03138 1.96001 A14 1.95548 0.00008 0.00000 -0.02894 -0.02718 1.92830 A15 2.31646 0.00402 0.00000 0.00086 -0.00620 2.31027 A16 2.00104 -0.00209 0.00000 0.01574 0.01893 2.01997 A17 1.95587 -0.00184 0.00000 -0.01981 -0.01625 1.93962 A18 1.87767 -0.00308 0.00000 -0.04252 -0.04002 1.83765 A19 1.36190 0.00138 0.00000 -0.04710 -0.04810 1.31380 A20 1.54699 0.00053 0.00000 -0.00297 -0.00507 1.54192 A21 2.16124 -0.00407 0.00000 -0.01668 -0.02618 2.13506 A22 1.13807 0.00055 0.00000 0.03997 0.04268 1.18075 A23 1.48260 0.00193 0.00000 -0.09724 -0.09396 1.38864 A24 2.09221 0.00004 0.00000 0.00150 0.00014 2.09234 A25 2.13105 0.00050 0.00000 0.00354 0.00193 2.13297 A26 2.05568 -0.00042 0.00000 0.00427 0.00215 2.05783 A27 2.05449 -0.00150 0.00000 0.02095 0.01864 2.07313 A28 1.83123 -0.00069 0.00000 -0.07876 -0.07835 1.75288 A29 1.87856 0.00006 0.00000 -0.02046 -0.01943 1.85914 A30 1.91448 0.00195 0.00000 0.05431 0.05581 1.97028 A31 1.90525 0.00059 0.00000 -0.00487 -0.00493 1.90032 A32 1.87108 -0.00042 0.00000 0.02818 0.02598 1.89707 D1 0.25728 -0.00132 0.00000 -0.09964 -0.09955 0.15773 D2 -3.04936 -0.00083 0.00000 -0.12804 -0.12782 3.10601 D3 0.16380 -0.00289 0.00000 0.13022 0.12881 0.29262 D4 3.14035 -0.00240 0.00000 0.10182 0.10054 -3.04229 D5 -2.92374 -0.00066 0.00000 0.06064 0.05915 -2.86459 D6 0.05281 -0.00017 0.00000 0.03224 0.03088 0.08369 D7 0.24325 0.00246 0.00000 -0.04161 -0.04298 0.20027 D8 2.29989 0.00306 0.00000 -0.04856 -0.04835 2.25154 D9 -1.90997 0.00229 0.00000 -0.03663 -0.03685 -1.94682 D10 -2.99478 -0.00129 0.00000 0.08265 0.08109 -2.91369 D11 -0.93814 -0.00069 0.00000 0.07570 0.07572 -0.86242 D12 1.13518 -0.00146 0.00000 0.08763 0.08722 1.22240 D13 2.60068 0.00268 0.00000 0.11777 0.11606 2.71674 D14 -0.48518 0.00091 0.00000 0.11321 0.11209 -0.37309 D15 0.39884 0.00203 0.00000 0.12589 0.12425 0.52309 D16 -2.68701 0.00026 0.00000 0.12133 0.12028 -2.56673 D17 -1.71205 0.00188 0.00000 0.15134 0.15086 -1.56119 D18 1.48528 0.00011 0.00000 0.14678 0.14689 1.63217 D19 0.18356 -0.00168 0.00000 0.00413 0.00306 0.18661 D20 2.31754 -0.00066 0.00000 0.02618 0.02507 2.34262 D21 -1.97687 -0.00143 0.00000 0.01259 0.01267 -1.96420 D22 -2.02142 -0.00044 0.00000 -0.01379 -0.01453 -2.03595 D23 0.11257 0.00058 0.00000 0.00827 0.00749 0.12005 D24 2.10134 -0.00019 0.00000 -0.00532 -0.00492 2.09642 D25 2.32624 -0.00202 0.00000 0.00239 0.00139 2.32762 D26 -1.82296 -0.00100 0.00000 0.02445 0.02340 -1.79956 D27 0.16581 -0.00177 0.00000 0.01086 0.01100 0.17681 D28 -0.55490 0.00056 0.00000 -0.23236 -0.23246 -0.78736 D29 2.74852 0.00012 0.00000 -0.20701 -0.20767 2.54084 D30 2.53037 0.00233 0.00000 -0.22647 -0.22727 2.30310 D31 -0.44939 0.00189 0.00000 -0.20113 -0.20248 -0.65187 D32 -0.35444 0.00024 0.00000 -0.01508 -0.01394 -0.36838 D33 -2.44529 0.00066 0.00000 0.03120 0.03242 -2.41288 D34 1.79252 -0.00030 0.00000 -0.03120 -0.03060 1.76191 D35 -0.48404 -0.00080 0.00000 0.10864 0.10707 -0.37696 D36 -2.57489 -0.00039 0.00000 0.15491 0.15343 -2.42146 D37 1.66292 -0.00134 0.00000 0.09251 0.09041 1.75333 D38 -1.85634 0.00030 0.00000 0.06393 0.06452 -1.79182 D39 2.33600 0.00072 0.00000 0.11021 0.11087 2.44687 D40 0.29062 -0.00024 0.00000 0.04781 0.04785 0.33847 D41 1.38648 -0.00100 0.00000 -0.04667 -0.04678 1.33970 D42 -0.70438 -0.00059 0.00000 -0.00039 -0.00042 -0.70480 D43 -2.74975 -0.00155 0.00000 -0.06279 -0.06344 -2.81320 Item Value Threshold Converged? Maximum Force 0.018437 0.000450 NO RMS Force 0.003278 0.000300 NO Maximum Displacement 0.277463 0.001800 NO RMS Displacement 0.075752 0.001200 NO Predicted change in Energy=-2.723246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085698 -0.663450 1.814269 2 6 0 -1.132725 2.242924 0.257228 3 6 0 -1.734569 0.994911 -0.040457 4 6 0 -2.379726 -0.036553 0.669932 5 1 0 -1.309646 -0.393334 2.527371 6 1 0 -0.379305 2.490489 -0.547531 7 1 0 -1.645369 0.728999 -1.118770 8 1 0 -3.193221 -0.496473 0.060867 9 6 0 -0.164136 1.582566 2.529690 10 6 0 -0.428367 2.609449 1.597876 11 1 0 -0.801236 1.469979 3.412106 12 1 0 0.658266 0.877502 2.400406 13 1 0 0.507898 3.099525 1.208977 14 1 0 -1.067264 3.392996 2.091098 15 1 0 -2.581111 -1.613504 2.057888 16 1 0 -1.926812 3.050358 0.197085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.432134 0.000000 3 C 2.512660 1.417169 0.000000 4 C 1.337520 2.630846 1.408828 0.000000 5 H 1.087996 3.483491 2.949835 2.173119 0.000000 6 H 4.293857 1.129853 2.081014 3.445264 4.317059 7 H 3.276510 2.109062 1.114193 2.079616 3.829712 8 H 2.080602 3.433438 2.088578 1.115464 3.105179 9 C 3.041187 2.557014 3.068754 3.314979 2.283940 10 C 3.674975 1.558139 2.645191 3.416169 3.264555 11 H 2.958792 3.265055 3.607907 3.504396 2.124423 12 H 3.201160 3.108896 3.420125 3.613784 2.346023 13 H 4.610108 2.081162 3.319510 4.296967 4.152312 14 H 4.191491 2.165647 3.277138 3.937521 3.819081 15 H 1.098812 4.495802 3.453044 2.110392 1.823692 16 H 4.053751 1.134081 2.078039 3.155587 4.203587 6 7 8 9 10 6 H 0.000000 7 H 2.243230 0.000000 8 H 4.148519 2.299819 0.000000 9 C 3.215573 4.029130 4.426380 0.000000 10 C 2.149263 3.520988 4.433234 1.411589 0.000000 11 H 4.110741 4.668025 4.562820 1.094181 2.174593 12 H 3.516903 4.208727 4.711178 1.090951 2.196466 13 H 2.059945 3.959086 5.286553 2.120631 1.126060 14 H 2.872310 4.211215 4.875397 2.070184 1.124901 15 H 5.336564 4.056364 2.368656 4.034753 4.762274 16 H 1.806290 2.683168 3.768601 3.271465 2.098083 11 12 13 14 15 11 H 0.000000 12 H 1.872088 0.000000 13 H 3.036944 2.525766 0.000000 14 H 2.348154 3.066078 1.829043 0.000000 15 H 3.809164 4.100731 5.698708 5.230476 0.000000 16 H 3.755114 4.032189 2.637074 2.107963 5.063823 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 -1.856424 -0.955560 0.041752 2 6 0 0.876160 1.121098 0.037345 3 6 0 -0.523758 1.163096 -0.179065 4 6 0 -1.641078 0.361704 0.127796 5 1 0 -1.119734 -1.725906 -0.176396 6 1 0 1.390977 1.737601 -0.757297 7 1 0 -0.831078 2.043468 -0.788922 8 1 0 -2.542408 0.987825 0.327382 9 6 0 1.142750 -1.413699 -0.167723 10 6 0 1.732561 -0.174534 0.162697 11 1 0 0.812990 -2.089650 0.626997 12 1 0 0.990600 -1.728119 -1.201243 13 1 0 2.600352 0.089282 -0.504649 14 1 0 2.095576 -0.216341 1.226592 15 1 0 -2.883309 -1.343876 0.087625 16 1 0 1.104774 1.633096 1.023110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1233894 2.8371737 1.9277144 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.7950682437 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001470 0.002118 -0.001127 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.182443260252 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0086 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 0.000445091 -0.002674816 0.006538253 2 6 -0.009824890 0.005370819 -0.009713673 3 6 0.006352256 -0.007334806 -0.006357464 4 6 -0.005577034 0.001007450 -0.008428364 5 1 0.002269841 0.004750651 0.002135605 6 1 -0.002748026 -0.000999767 -0.004481992 7 1 0.001074275 -0.000166493 0.000592350 8 1 0.000246952 -0.001157396 -0.000540970 9 6 -0.000987749 -0.003199911 -0.003532909 10 6 0.006831416 0.003520308 0.016048430 11 1 0.001415791 -0.000777844 0.000655982 12 1 0.000777454 -0.000011977 -0.000076965 13 1 0.003567160 0.000247850 0.003389533 14 1 -0.000398662 0.002169483 -0.001437344 15 1 -0.002431293 0.000218946 0.001103082 16 1 -0.001012583 -0.000962499 0.004106446 ------------------------------------------------------------------- Cartesian Forces: Max 0.016048430 RMS 0.004501987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018777849 RMS 0.002736404 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04136 -0.00834 -0.00283 0.00789 0.01149 Eigenvalues --- 0.01536 0.01601 0.01716 0.01935 0.02273 Eigenvalues --- 0.02430 0.02926 0.03177 0.03307 0.04145 Eigenvalues --- 0.04533 0.05072 0.05235 0.05635 0.05723 Eigenvalues --- 0.06601 0.07560 0.07935 0.08748 0.10338 Eigenvalues --- 0.10972 0.11630 0.13890 0.31167 0.32751 Eigenvalues --- 0.37542 0.38251 0.38665 0.38863 0.39467 Eigenvalues --- 0.40143 0.40735 0.42330 0.43637 0.46980 Eigenvalues --- 0.54701 0.63466 Eigenvectors required to have negative eigenvalues: R7 D17 D8 D9 D15 1 -0.47952 -0.27161 -0.23179 -0.22860 -0.22387 D7 D13 D37 D35 D18 1 -0.21957 -0.21207 0.20543 0.15758 -0.15522 RFO step: Lambda0=5.545938261D-03 Lambda=-9.29876145D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09040541 RMS(Int)= 0.01035156 Iteration 2 RMS(Cart)= 0.01081164 RMS(Int)= 0.00225999 Iteration 3 RMS(Cart)= 0.00011317 RMS(Int)= 0.00225795 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00225795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52755 0.00833 0.00000 0.03453 0.03647 2.56402 R2 2.05601 0.00173 0.00000 0.02448 0.02775 2.08376 R3 5.74701 0.00269 0.00000 -0.00279 -0.00726 5.73975 R4 2.07645 0.00115 0.00000 0.00316 0.00316 2.07961 R5 2.67806 0.00629 0.00000 0.04227 0.04404 2.72210 R6 2.13511 0.00114 0.00000 0.00114 0.00114 2.13625 R7 2.94446 0.01878 0.00000 -0.05010 -0.05045 2.89400 R8 2.14310 -0.00019 0.00000 -0.01025 -0.01025 2.13285 R9 2.66230 0.00220 0.00000 0.00462 0.00751 2.66980 R10 2.10552 -0.00045 0.00000 -0.00321 -0.00321 2.10231 R11 2.10792 0.00059 0.00000 -0.00148 -0.00148 2.10644 R12 4.31602 -0.00384 0.00000 -0.03024 -0.02821 4.28781 R13 2.66752 -0.00036 0.00000 -0.01508 -0.01745 2.65007 R14 2.06770 -0.00022 0.00000 0.00204 0.00204 2.06974 R15 2.06160 0.00060 0.00000 0.00423 0.00423 2.06583 R16 2.12794 0.00190 0.00000 0.00270 0.00270 2.13065 R17 2.12575 0.00111 0.00000 0.00290 0.00290 2.12865 A1 2.21580 0.00016 0.00000 -0.01416 -0.01430 2.20150 A2 1.56481 0.00330 0.00000 -0.00108 -0.00646 1.55835 A3 2.08958 -0.00131 0.00000 -0.02497 -0.02506 2.06452 A4 1.97244 0.00116 0.00000 0.04380 0.04306 2.01551 A5 2.62858 -0.00197 0.00000 0.02378 0.02359 2.65217 A6 1.90343 -0.00448 0.00000 -0.10247 -0.09973 1.80370 A7 2.18936 -0.00002 0.00000 0.02886 0.02370 2.21306 A8 1.89493 0.00172 0.00000 0.01640 0.01692 1.91185 A9 1.83368 0.00404 0.00000 0.04222 0.04313 1.87681 A10 1.84745 0.00066 0.00000 0.04657 0.04602 1.89347 A11 1.76673 -0.00152 0.00000 -0.01765 -0.01583 1.75090 A12 2.39398 -0.00264 0.00000 0.00761 0.00582 2.39979 A13 1.96001 0.00097 0.00000 -0.01068 -0.01018 1.94983 A14 1.92830 0.00170 0.00000 0.00157 0.00225 1.93055 A15 2.31027 -0.00140 0.00000 -0.02658 -0.02605 2.28422 A16 2.01997 0.00043 0.00000 0.00662 0.00656 2.02654 A17 1.93962 0.00100 0.00000 0.02043 0.02007 1.95969 A18 1.83765 0.00186 0.00000 0.05687 0.05330 1.89094 A19 1.31380 -0.00075 0.00000 -0.01366 -0.01242 1.30138 A20 1.54192 -0.00036 0.00000 -0.02018 -0.02040 1.52153 A21 2.13506 0.00111 0.00000 0.06138 0.05171 2.18677 A22 1.18075 -0.00095 0.00000 0.05015 0.05264 1.23339 A23 1.38864 0.00043 0.00000 -0.08358 -0.07990 1.30874 A24 2.09234 -0.00016 0.00000 -0.00291 -0.00324 2.08911 A25 2.13297 0.00070 0.00000 0.01871 0.01943 2.15240 A26 2.05783 -0.00053 0.00000 -0.01551 -0.01636 2.04147 A27 2.07313 -0.00159 0.00000 -0.00083 -0.01095 2.06218 A28 1.75288 0.00303 0.00000 0.06522 0.06978 1.82266 A29 1.85914 -0.00035 0.00000 -0.02161 -0.01889 1.84025 A30 1.97028 -0.00194 0.00000 -0.03549 -0.03431 1.93597 A31 1.90032 0.00143 0.00000 0.00655 0.00987 1.91020 A32 1.89707 -0.00050 0.00000 -0.01272 -0.01425 1.88281 D1 0.15773 -0.00009 0.00000 0.05195 0.05319 0.21092 D2 3.10601 0.00029 0.00000 0.05826 0.06014 -3.11704 D3 0.29262 -0.00083 0.00000 0.07894 0.07607 0.36869 D4 -3.04229 -0.00045 0.00000 0.08524 0.08302 -2.95927 D5 -2.86459 -0.00030 0.00000 -0.00274 -0.00126 -2.86585 D6 0.08369 0.00008 0.00000 0.00357 0.00569 0.08938 D7 0.20027 0.00225 0.00000 -0.18672 -0.18706 0.01321 D8 2.25154 0.00167 0.00000 -0.20087 -0.20087 2.05067 D9 -1.94682 0.00137 0.00000 -0.20825 -0.20893 -2.15576 D10 -2.91369 0.00123 0.00000 -0.04061 -0.03996 -2.95365 D11 -0.86242 0.00065 0.00000 -0.05476 -0.05376 -0.91618 D12 1.22240 0.00035 0.00000 -0.06214 -0.06183 1.16057 D13 2.71674 0.00314 0.00000 0.01061 0.01135 2.72808 D14 -0.37309 0.00242 0.00000 0.05389 0.05439 -0.31870 D15 0.52309 0.00196 0.00000 0.03363 0.03483 0.55793 D16 -2.56673 0.00125 0.00000 0.07691 0.07788 -2.48885 D17 -1.56119 0.00247 0.00000 0.02015 0.02138 -1.53980 D18 1.63217 0.00175 0.00000 0.06343 0.06443 1.69660 D19 0.18661 -0.00189 0.00000 -0.19574 -0.19446 -0.00785 D20 2.34262 -0.00294 0.00000 -0.19079 -0.19017 2.15245 D21 -1.96420 -0.00238 0.00000 -0.18557 -0.18432 -2.14852 D22 -2.03595 0.00046 0.00000 -0.11279 -0.11150 -2.14745 D23 0.12005 -0.00059 0.00000 -0.10784 -0.10720 0.01285 D24 2.09642 -0.00003 0.00000 -0.10262 -0.10136 1.99507 D25 2.32762 -0.00096 0.00000 -0.16983 -0.16934 2.15828 D26 -1.79956 -0.00201 0.00000 -0.16488 -0.16505 -1.96461 D27 0.17681 -0.00145 0.00000 -0.15967 -0.15920 0.01761 D28 -0.78736 0.00108 0.00000 -0.02530 -0.02377 -0.81113 D29 2.54084 0.00075 0.00000 -0.03049 -0.02960 2.51125 D30 2.30310 0.00178 0.00000 -0.06830 -0.06675 2.23635 D31 -0.65187 0.00144 0.00000 -0.07349 -0.07258 -0.72445 D32 -0.36838 -0.00009 0.00000 0.21479 0.21488 -0.15350 D33 -2.41288 -0.00142 0.00000 0.15574 0.15663 -2.25624 D34 1.76191 -0.00052 0.00000 0.19034 0.18956 1.95148 D35 -0.37696 -0.00094 0.00000 0.29266 0.29435 -0.08262 D36 -2.42146 -0.00227 0.00000 0.23361 0.23610 -2.18536 D37 1.75333 -0.00137 0.00000 0.26822 0.26903 2.02236 D38 -1.79182 -0.00018 0.00000 0.20059 0.20165 -1.59017 D39 2.44687 -0.00151 0.00000 0.14154 0.14341 2.59028 D40 0.33847 -0.00061 0.00000 0.17614 0.17634 0.51481 D41 1.33970 0.00097 0.00000 0.23495 0.23413 1.57382 D42 -0.70480 -0.00036 0.00000 0.17590 0.17588 -0.52892 D43 -2.81320 0.00054 0.00000 0.21051 0.20881 -2.60438 Item Value Threshold Converged? Maximum Force 0.018778 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.347782 0.001800 NO RMS Displacement 0.097456 0.001200 NO Predicted change in Energy=-4.065009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012266 -0.726835 1.780566 2 6 0 -1.156347 2.270064 0.291126 3 6 0 -1.771520 1.007818 -0.030218 4 6 0 -2.390647 -0.055760 0.663675 5 1 0 -1.208961 -0.431507 2.475822 6 1 0 -0.469578 2.456712 -0.587193 7 1 0 -1.672785 0.765181 -1.111433 8 1 0 -3.242502 -0.493418 0.093311 9 6 0 -0.242512 1.620215 2.545278 10 6 0 -0.379600 2.613988 1.565367 11 1 0 -0.985275 1.541995 3.346387 12 1 0 0.591091 0.913468 2.571385 13 1 0 0.628901 2.956846 1.195763 14 1 0 -0.907539 3.505723 2.006888 15 1 0 -2.500834 -1.687658 2.002342 16 1 0 -1.942650 3.079551 0.308970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.454335 0.000000 3 C 2.519111 1.440474 0.000000 4 C 1.356820 2.659275 1.412800 0.000000 5 H 1.102678 3.474788 2.944209 2.195779 0.000000 6 H 4.256893 1.130457 2.025973 3.401131 4.274407 7 H 3.271853 2.120979 1.112496 2.083334 3.809934 8 H 2.101141 3.468142 2.105412 1.114682 3.132967 9 C 3.037343 2.517657 3.057135 3.311163 2.269010 10 C 3.724649 1.531440 2.657652 3.461923 3.285089 11 H 2.941785 3.145468 3.507847 3.424155 2.168555 12 H 3.177020 3.177023 3.515562 3.670085 2.249061 13 H 4.570258 2.115927 3.326223 4.298439 4.061677 14 H 4.380205 2.128990 3.337034 4.085094 3.976498 15 H 1.100483 4.516577 3.453808 2.113590 1.863071 16 H 4.081546 1.128655 2.106279 3.186957 4.190594 6 7 8 9 10 6 H 0.000000 7 H 2.140983 0.000000 8 H 4.105540 2.345100 0.000000 9 C 3.250179 4.018494 4.413561 0.000000 10 C 2.160173 3.500811 4.474274 1.402357 0.000000 11 H 4.071327 4.576929 4.452021 1.095258 2.165189 12 H 3.671953 4.325538 4.776674 1.093191 2.201382 13 H 2.153073 3.927379 5.301649 2.089768 1.127489 14 H 2.832224 4.221386 5.010685 2.070572 1.126434 15 H 5.292210 4.049405 2.370797 4.041882 4.816091 16 H 1.833297 2.728861 3.808180 3.165628 2.058739 11 12 13 14 15 11 H 0.000000 12 H 1.865638 0.000000 13 H 3.038511 2.463566 0.000000 14 H 2.378346 3.047021 1.822042 0.000000 15 H 3.812353 4.080400 5.658376 5.432294 0.000000 16 H 3.536460 4.028683 2.722927 2.033717 5.089731 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 -1.878579 -0.953171 -0.014009 2 6 0 0.900569 1.097442 0.047232 3 6 0 -0.524487 1.166621 -0.151247 4 6 0 -1.657063 0.375909 0.145484 5 1 0 -1.117606 -1.715541 -0.249827 6 1 0 1.310308 1.763894 -0.768788 7 1 0 -0.811934 2.046555 -0.768288 8 1 0 -2.547385 0.993849 0.406239 9 6 0 1.123930 -1.407044 -0.080258 10 6 0 1.761202 -0.168748 0.084402 11 1 0 0.765722 -1.954032 0.798423 12 1 0 0.976231 -1.881699 -1.053888 13 1 0 2.536549 -0.005129 -0.717655 14 1 0 2.284951 -0.146164 1.081413 15 1 0 -2.915304 -1.318847 0.036438 16 1 0 1.165035 1.551057 1.046308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2064709 2.7943882 1.9105760 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6662387852 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004823 -0.003417 0.003082 Ang= 0.76 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) = 0.185253113335 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0087 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 -0.004853755 0.012640671 -0.008671941 2 6 -0.022255624 -0.018519710 -0.029391053 3 6 0.010493048 0.003656168 0.004323846 4 6 0.004680365 -0.005841323 0.011787182 5 1 -0.005375720 -0.001215878 -0.005506148 6 1 -0.000128355 0.008082434 -0.000300786 7 1 -0.001547216 0.000250254 0.000089638 8 1 0.002365213 -0.000938653 -0.000662933 9 6 -0.001261955 -0.011934976 0.010738043 10 6 0.018717450 0.010938851 0.017587928 11 1 0.001155949 -0.000808478 0.001078585 12 1 -0.000408726 0.000675327 -0.002000694 13 1 0.001135940 0.000479426 -0.000914559 14 1 0.000012481 0.002501603 0.000513567 15 1 0.001174596 0.001799298 0.002575972 16 1 -0.003903691 -0.001765014 -0.001246648 ------------------------------------------------------------------- Cartesian Forces: Max 0.029391053 RMS 0.008563257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032788978 RMS 0.004560682 Search for a saddle point. Step number 26 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 20 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01351 -0.00457 -0.00253 0.00710 0.00827 Eigenvalues --- 0.01494 0.01596 0.01660 0.01780 0.02268 Eigenvalues --- 0.02464 0.02889 0.03229 0.03339 0.04407 Eigenvalues --- 0.04506 0.05125 0.05268 0.05678 0.06242 Eigenvalues --- 0.06728 0.07524 0.07681 0.08992 0.10411 Eigenvalues --- 0.11055 0.11656 0.15723 0.31026 0.32192 Eigenvalues --- 0.37534 0.38368 0.38665 0.38868 0.39448 Eigenvalues --- 0.40186 0.40742 0.42375 0.43619 0.47260 Eigenvalues --- 0.54891 0.64366 Eigenvectors required to have negative eigenvalues: D17 D13 D15 D18 D29 1 -0.36706 -0.32892 -0.29698 -0.26010 0.24286 R7 D14 D28 D16 D10 1 -0.23712 -0.22195 0.22169 -0.19002 -0.17019 RFO step: Lambda0=6.157591258D-03 Lambda=-1.29090220D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.10461854 RMS(Int)= 0.02107350 Iteration 2 RMS(Cart)= 0.02129971 RMS(Int)= 0.00705535 Iteration 3 RMS(Cart)= 0.00059016 RMS(Int)= 0.00704194 Iteration 4 RMS(Cart)= 0.00001434 RMS(Int)= 0.00704194 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00704194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56402 -0.01527 0.00000 -0.00912 -0.01094 2.55307 R2 2.08376 -0.00771 0.00000 -0.03551 -0.01415 2.06960 R3 5.73975 -0.00182 0.00000 -0.05299 -0.08393 5.65581 R4 2.07961 -0.00157 0.00000 -0.00232 -0.00232 2.07729 R5 2.72210 -0.00899 0.00000 -0.03822 -0.03699 2.68511 R6 2.13625 0.00149 0.00000 -0.00313 -0.00313 2.13312 R7 2.89400 0.03279 0.00000 0.06416 0.06639 2.96039 R8 2.13285 0.00143 0.00000 0.00124 0.00124 2.13409 R9 2.66980 -0.00026 0.00000 -0.02504 -0.02545 2.64436 R10 2.10231 -0.00028 0.00000 0.00699 0.00699 2.10931 R11 2.10644 -0.00110 0.00000 0.00249 0.00249 2.10893 R12 4.28781 -0.00198 0.00000 -0.15236 -0.12277 4.16504 R13 2.65007 0.01116 0.00000 0.04092 0.04217 2.69224 R14 2.06974 0.00006 0.00000 -0.00207 -0.00207 2.06767 R15 2.06583 -0.00080 0.00000 -0.00267 -0.00267 2.06316 R16 2.13065 0.00146 0.00000 -0.00800 -0.00800 2.12265 R17 2.12865 0.00218 0.00000 -0.00268 -0.00268 2.12597 A1 2.20150 0.00064 0.00000 0.02079 -0.00289 2.19861 A2 1.55835 0.00349 0.00000 0.02822 0.02610 1.58445 A3 2.06452 0.00059 0.00000 0.02039 0.01755 2.08207 A4 2.01551 -0.00129 0.00000 -0.03319 -0.01549 2.00001 A5 2.65217 -0.00388 0.00000 -0.02107 -0.03956 2.61261 A6 1.80370 0.00544 0.00000 0.06509 0.06685 1.87055 A7 2.21306 -0.00431 0.00000 0.00376 -0.00292 2.21015 A8 1.91185 -0.00207 0.00000 -0.00492 -0.00326 1.90859 A9 1.87681 -0.00207 0.00000 -0.08020 -0.07763 1.79919 A10 1.89347 -0.00212 0.00000 -0.01465 -0.01549 1.87798 A11 1.75090 0.00473 0.00000 0.02281 0.02441 1.77531 A12 2.39979 0.00085 0.00000 0.03495 0.02505 2.42484 A13 1.94983 0.00018 0.00000 -0.02736 -0.02262 1.92721 A14 1.93055 -0.00089 0.00000 -0.00990 -0.00524 1.92531 A15 2.28422 0.00515 0.00000 0.05847 0.04470 2.32892 A16 2.02654 -0.00268 0.00000 -0.03610 -0.02938 1.99716 A17 1.95969 -0.00250 0.00000 -0.02073 -0.01383 1.94586 A18 1.89094 -0.00149 0.00000 0.00022 0.00322 1.89417 A19 1.30138 0.00058 0.00000 0.10615 0.10354 1.40492 A20 1.52153 0.00022 0.00000 -0.04912 -0.05213 1.46940 A21 2.18677 -0.00341 0.00000 0.00725 -0.00682 2.17996 A22 1.23339 0.00031 0.00000 -0.02943 -0.02434 1.20905 A23 1.30874 0.00205 0.00000 0.06967 0.07605 1.38479 A24 2.08911 -0.00007 0.00000 -0.00237 -0.00253 2.08657 A25 2.15240 0.00019 0.00000 -0.01517 -0.01554 2.13687 A26 2.04147 -0.00010 0.00000 0.01652 0.01585 2.05732 A27 2.06218 -0.00388 0.00000 0.00079 -0.00543 2.05674 A28 1.82266 -0.00020 0.00000 -0.04430 -0.04196 1.78070 A29 1.84025 0.00253 0.00000 0.00133 0.00336 1.84361 A30 1.93597 0.00343 0.00000 0.03881 0.04031 1.97628 A31 1.91020 -0.00085 0.00000 -0.01591 -0.01447 1.89573 A32 1.88281 -0.00092 0.00000 0.01950 0.01837 1.90119 D1 0.21092 -0.00126 0.00000 0.10156 0.09646 0.30738 D2 -3.11704 -0.00185 0.00000 0.10961 0.10488 -3.01215 D3 0.36869 -0.00092 0.00000 -0.20712 -0.20980 0.15889 D4 -2.95927 -0.00150 0.00000 -0.19907 -0.20138 3.12254 D5 -2.86585 -0.00016 0.00000 -0.05350 -0.04843 -2.91428 D6 0.08938 -0.00074 0.00000 -0.04545 -0.04001 0.04937 D7 0.01321 0.00290 0.00000 0.04285 0.03814 0.05135 D8 2.05067 0.00318 0.00000 0.06494 0.06224 2.11292 D9 -2.15576 0.00287 0.00000 0.07705 0.07245 -2.08331 D10 -2.95365 0.00011 0.00000 -0.25700 -0.25502 3.07452 D11 -0.91618 0.00038 0.00000 -0.23491 -0.23092 -1.14710 D12 1.16057 0.00008 0.00000 -0.22280 -0.22072 0.93986 D13 2.72808 0.00181 0.00000 -0.12607 -0.12745 2.60063 D14 -0.31870 -0.00043 0.00000 -0.08825 -0.08901 -0.40770 D15 0.55793 0.00251 0.00000 -0.07972 -0.08093 0.47700 D16 -2.48885 0.00027 0.00000 -0.04190 -0.04248 -2.53134 D17 -1.53980 0.00123 0.00000 -0.11203 -0.11189 -1.65169 D18 1.69660 -0.00100 0.00000 -0.07421 -0.07344 1.62316 D19 -0.00785 -0.00190 0.00000 -0.12558 -0.12555 -0.13340 D20 2.15245 -0.00014 0.00000 -0.11012 -0.11019 2.04226 D21 -2.14852 -0.00024 0.00000 -0.10622 -0.10568 -2.25420 D22 -2.14745 -0.00420 0.00000 -0.13984 -0.13984 -2.28728 D23 0.01285 -0.00243 0.00000 -0.12438 -0.12447 -0.11162 D24 1.99507 -0.00253 0.00000 -0.12048 -0.11996 1.87510 D25 2.15828 -0.00317 0.00000 -0.10653 -0.10709 2.05120 D26 -1.96461 -0.00141 0.00000 -0.09108 -0.09172 -2.05633 D27 0.01761 -0.00150 0.00000 -0.08718 -0.08721 -0.06961 D28 -0.81113 -0.00170 0.00000 0.31998 0.32063 -0.49051 D29 2.51125 -0.00108 0.00000 0.31386 0.31392 2.82516 D30 2.23635 0.00055 0.00000 0.28177 0.28157 2.51792 D31 -0.72445 0.00117 0.00000 0.27565 0.27486 -0.44959 D32 -0.15350 -0.00015 0.00000 0.10541 0.10522 -0.04828 D33 -2.25624 0.00017 0.00000 0.13243 0.13288 -2.12336 D34 1.95148 -0.00027 0.00000 0.09456 0.09403 2.04551 D35 -0.08262 -0.00145 0.00000 -0.05634 -0.05616 -0.13878 D36 -2.18536 -0.00113 0.00000 -0.02932 -0.02850 -2.21386 D37 2.02236 -0.00157 0.00000 -0.06719 -0.06735 1.95501 D38 -1.59017 -0.00002 0.00000 -0.01932 -0.01874 -1.60890 D39 2.59028 0.00029 0.00000 0.00770 0.00892 2.59920 D40 0.51481 -0.00014 0.00000 -0.03016 -0.02992 0.48489 D41 1.57382 -0.00086 0.00000 0.03629 0.03527 1.60910 D42 -0.52892 -0.00054 0.00000 0.06330 0.06293 -0.46598 D43 -2.60438 -0.00097 0.00000 0.02544 0.02409 -2.58030 Item Value Threshold Converged? Maximum Force 0.032789 0.000450 NO RMS Force 0.004561 0.000300 NO Maximum Displacement 0.471102 0.001800 NO RMS Displacement 0.120175 0.001200 NO Predicted change in Energy=-6.518315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015987 -0.701203 1.791847 2 6 0 -1.205784 2.276847 0.291920 3 6 0 -1.822600 1.038066 -0.030427 4 6 0 -2.320190 -0.094500 0.623664 5 1 0 -1.458257 -0.255241 2.622203 6 1 0 -0.521531 2.541675 -0.565898 7 1 0 -1.821943 0.878494 -1.135158 8 1 0 -3.005707 -0.678907 -0.035113 9 6 0 -0.249192 1.586754 2.567286 10 6 0 -0.328762 2.584136 1.553092 11 1 0 -0.953605 1.610731 3.404200 12 1 0 0.537127 0.829510 2.583433 13 1 0 0.666245 2.828031 1.092459 14 1 0 -0.761946 3.519942 2.002848 15 1 0 -2.405651 -1.709457 1.991713 16 1 0 -1.995241 3.081505 0.359966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.431471 0.000000 3 C 2.526488 1.420898 0.000000 4 C 1.351029 2.641069 1.399334 0.000000 5 H 1.095188 3.450426 2.973523 2.182412 0.000000 6 H 4.278857 1.128799 2.059211 3.405826 4.343292 7 H 3.331735 2.090836 1.116196 2.070851 3.941496 8 H 2.077938 3.476083 2.085128 1.115998 3.104098 9 C 2.992928 2.562926 3.086226 3.300502 2.204042 10 C 3.700971 1.566573 2.670097 3.464782 3.237410 11 H 3.012205 3.192741 3.588839 3.536488 2.085196 12 H 3.080273 3.222353 3.527616 3.585910 2.271508 13 H 4.487650 2.109303 3.264843 4.204729 4.044774 14 H 4.408538 2.160915 3.379188 4.170667 3.888503 15 H 1.099254 4.496621 3.460907 2.118241 1.846569 16 H 4.044700 1.129312 2.087548 3.203457 4.066933 6 7 8 9 10 6 H 0.000000 7 H 2.186618 0.000000 8 H 4.101830 2.244303 0.000000 9 C 3.286774 4.084516 4.416342 0.000000 10 C 2.128163 3.516460 4.509532 1.424672 0.000000 11 H 4.100612 4.679312 4.613289 1.094165 2.182785 12 H 3.737720 4.404036 4.656585 1.091777 2.211352 13 H 2.059844 3.867047 5.201275 2.133989 1.123256 14 H 2.759214 4.236500 5.178618 2.078154 1.125017 15 H 5.306920 4.100674 2.351622 3.980780 4.789655 16 H 1.822213 2.668087 3.913800 3.186727 2.109046 11 12 13 14 15 11 H 0.000000 12 H 1.872497 0.000000 13 H 3.074065 2.496750 0.000000 14 H 2.376049 3.043533 1.829557 0.000000 15 H 3.889371 3.931466 5.552837 5.481652 0.000000 16 H 3.537731 4.053168 2.772057 2.100549 5.077829 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 -1.844669 -0.973063 0.020032 2 6 0 0.872828 1.121101 0.088482 3 6 0 -0.535410 1.184932 -0.089680 4 6 0 -1.657325 0.363982 0.069959 5 1 0 -1.062309 -1.735578 0.096967 6 1 0 1.337752 1.798819 -0.685295 7 1 0 -0.820874 2.136578 -0.598379 8 1 0 -2.599544 0.961142 0.102746 9 6 0 1.112123 -1.424741 -0.084767 10 6 0 1.766673 -0.163501 0.017846 11 1 0 0.875792 -1.985649 0.824479 12 1 0 0.894369 -1.894967 -1.045729 13 1 0 2.432650 0.062633 -0.857963 14 1 0 2.384533 -0.154942 0.957973 15 1 0 -2.867950 -1.371206 -0.032292 16 1 0 1.140261 1.530911 1.106264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0997928 2.8412452 1.9055693 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6098823853 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003020 -0.002808 -0.004127 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.180228842230 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0085 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 -0.007858523 0.012576860 0.008356558 2 6 -0.003566536 0.008655816 -0.000181131 3 6 0.005813540 -0.012468545 -0.005659697 4 6 -0.000184455 -0.003302329 -0.002772261 5 1 0.000116942 -0.001456834 -0.002567017 6 1 -0.004054297 0.003422811 -0.005762139 7 1 -0.001238041 0.000181094 0.000162134 8 1 0.001709660 -0.001057672 -0.001126005 9 6 -0.000921190 0.003158530 -0.008543897 10 6 0.004584569 -0.008345892 0.014596851 11 1 0.001031466 -0.000369146 0.000636649 12 1 -0.000585781 -0.000013856 -0.001614618 13 1 0.003468633 -0.000872989 0.004047518 14 1 0.000363624 0.001985641 -0.001920353 15 1 0.003158065 -0.000683951 -0.000347280 16 1 -0.001837677 -0.001409538 0.002694687 ------------------------------------------------------------------- Cartesian Forces: Max 0.014596851 RMS 0.004887458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011656398 RMS 0.002577879 Search for a saddle point. Step number 27 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 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01077 -0.00910 -0.00167 0.00618 0.00890 Eigenvalues --- 0.01596 0.01631 0.01741 0.02017 0.02372 Eigenvalues --- 0.02530 0.02913 0.03344 0.03473 0.04418 Eigenvalues --- 0.04670 0.05222 0.05338 0.05782 0.06249 Eigenvalues --- 0.06660 0.07534 0.08046 0.09197 0.10450 Eigenvalues --- 0.11224 0.12076 0.15577 0.31091 0.33098 Eigenvalues --- 0.37532 0.38414 0.38665 0.38871 0.39511 Eigenvalues --- 0.40215 0.40792 0.42375 0.43635 0.47349 Eigenvalues --- 0.54806 0.64359 Eigenvectors required to have negative eigenvalues: D17 D13 D15 D18 D14 1 0.32980 0.31193 0.26332 0.25388 0.23600 D16 D9 D27 D24 D8 1 0.18739 0.18515 -0.18168 -0.17695 0.17661 RFO step: Lambda0=8.965063333D-03 Lambda=-1.11199202D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.07333304 RMS(Int)= 0.00424284 Iteration 2 RMS(Cart)= 0.00459898 RMS(Int)= 0.00136883 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00136880 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00136880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55307 -0.00061 0.00000 0.01202 0.01171 2.56478 R2 2.06960 -0.00406 0.00000 -0.02591 -0.02397 2.04563 R3 5.65581 -0.00189 0.00000 -0.21694 -0.21921 5.43660 R4 2.07729 -0.00056 0.00000 0.00176 0.00176 2.07905 R5 2.68511 0.00989 0.00000 0.02930 0.02886 2.71397 R6 2.13312 0.00272 0.00000 0.00522 0.00522 2.13834 R7 2.96039 0.01166 0.00000 -0.05259 -0.05251 2.90788 R8 2.13409 0.00044 0.00000 0.00214 0.00214 2.13623 R9 2.64436 -0.00047 0.00000 -0.03156 -0.03175 2.61261 R10 2.10931 -0.00019 0.00000 0.00061 0.00061 2.10992 R11 2.10893 0.00017 0.00000 0.00217 0.00217 2.11110 R12 4.16504 -0.00177 0.00000 -0.06268 -0.06029 4.10475 R13 2.69224 -0.01053 0.00000 -0.01605 -0.01572 2.67652 R14 2.06767 -0.00019 0.00000 0.00044 0.00044 2.06811 R15 2.06316 -0.00044 0.00000 0.00055 0.00055 2.06371 R16 2.12265 0.00122 0.00000 0.00620 0.00620 2.12884 R17 2.12597 0.00074 0.00000 0.00660 0.00660 2.13258 A1 2.19861 0.00157 0.00000 0.06034 0.05733 2.25594 A2 1.58445 0.00289 0.00000 -0.00204 -0.00283 1.58162 A3 2.08207 -0.00051 0.00000 -0.01405 -0.01374 2.06833 A4 2.00001 -0.00088 0.00000 -0.04836 -0.04619 1.95382 A5 2.61261 -0.00261 0.00000 0.00988 0.00792 2.62053 A6 1.87055 -0.00251 0.00000 -0.02516 -0.02276 1.84779 A7 2.21015 -0.00250 0.00000 -0.04710 -0.04902 2.16113 A8 1.90859 0.00096 0.00000 -0.02146 -0.02124 1.88734 A9 1.79919 0.00486 0.00000 0.04671 0.04530 1.84448 A10 1.87798 -0.00107 0.00000 -0.01116 -0.01374 1.86425 A11 1.77531 0.00049 0.00000 0.06471 0.06586 1.84117 A12 2.42484 -0.00274 0.00000 0.01333 0.01009 2.43494 A13 1.92721 0.00164 0.00000 -0.01705 -0.01559 1.91162 A14 1.92531 0.00126 0.00000 0.00366 0.00545 1.93076 A15 2.32892 -0.00084 0.00000 0.02265 0.02054 2.34946 A16 1.99716 0.00071 0.00000 -0.02057 -0.01933 1.97783 A17 1.94586 0.00021 0.00000 -0.00218 -0.00126 1.94460 A18 1.89417 0.00216 0.00000 0.03099 0.03026 1.92443 A19 1.40492 -0.00113 0.00000 0.03126 0.03068 1.43560 A20 1.46940 -0.00064 0.00000 0.01033 0.01150 1.48090 A21 2.17996 0.00098 0.00000 0.06255 0.06235 2.24231 A22 1.20905 -0.00074 0.00000 0.00471 0.00616 1.21521 A23 1.38479 0.00020 0.00000 0.00373 0.00214 1.38693 A24 2.08657 0.00018 0.00000 0.00562 0.00405 2.09062 A25 2.13687 -0.00025 0.00000 -0.01011 -0.01077 2.12610 A26 2.05732 0.00005 0.00000 -0.00100 -0.00186 2.05546 A27 2.05674 0.00055 0.00000 0.02684 0.02558 2.08232 A28 1.78070 0.00236 0.00000 0.04636 0.04827 1.82897 A29 1.84361 -0.00074 0.00000 0.00622 0.00594 1.84955 A30 1.97628 -0.00235 0.00000 -0.03810 -0.04034 1.93594 A31 1.89573 0.00040 0.00000 -0.01429 -0.01322 1.88251 A32 1.90119 -0.00013 0.00000 -0.02609 -0.02751 1.87368 D1 0.30738 -0.00240 0.00000 0.08283 0.08423 0.39161 D2 -3.01215 -0.00176 0.00000 0.08088 0.08283 -2.92933 D3 0.15889 -0.00172 0.00000 -0.00418 -0.00445 0.15444 D4 3.12254 -0.00108 0.00000 -0.00612 -0.00585 3.11669 D5 -2.91428 0.00039 0.00000 0.04717 0.04652 -2.86776 D6 0.04937 0.00102 0.00000 0.04523 0.04511 0.09448 D7 0.05135 0.00238 0.00000 -0.08449 -0.08310 -0.03174 D8 2.11292 0.00222 0.00000 -0.06981 -0.06847 2.04445 D9 -2.08331 0.00267 0.00000 -0.08006 -0.07899 -2.16230 D10 3.07452 -0.00077 0.00000 -0.17659 -0.17650 2.89802 D11 -1.14710 -0.00094 0.00000 -0.16192 -0.16187 -1.30897 D12 0.93986 -0.00049 0.00000 -0.17216 -0.17240 0.76746 D13 2.60063 0.00466 0.00000 -0.15939 -0.15782 2.44281 D14 -0.40770 0.00262 0.00000 -0.15819 -0.15703 -0.56473 D15 0.47700 0.00213 0.00000 -0.16364 -0.16208 0.31492 D16 -2.53134 0.00009 0.00000 -0.16244 -0.16129 -2.69263 D17 -1.65169 0.00252 0.00000 -0.19742 -0.19591 -1.84759 D18 1.62316 0.00048 0.00000 -0.19622 -0.19512 1.42804 D19 -0.13340 -0.00177 0.00000 0.00368 0.00575 -0.12764 D20 2.04226 -0.00260 0.00000 0.00780 0.00956 2.05182 D21 -2.25420 -0.00206 0.00000 -0.00008 0.00129 -2.25291 D22 -2.28728 -0.00125 0.00000 0.02795 0.03025 -2.25704 D23 -0.11162 -0.00208 0.00000 0.03208 0.03405 -0.07757 D24 1.87510 -0.00154 0.00000 0.02419 0.02578 1.90088 D25 2.05120 -0.00179 0.00000 0.00384 0.00399 2.05519 D26 -2.05633 -0.00262 0.00000 0.00797 0.00779 -2.04854 D27 -0.06961 -0.00208 0.00000 0.00009 -0.00048 -0.07008 D28 -0.49051 0.00098 0.00000 0.12940 0.13091 -0.35959 D29 2.82516 0.00032 0.00000 0.13279 0.13372 2.95888 D30 2.51792 0.00304 0.00000 0.12717 0.12908 2.64701 D31 -0.44959 0.00238 0.00000 0.13056 0.13189 -0.31770 D32 -0.04828 -0.00027 0.00000 0.07733 0.07683 0.02854 D33 -2.12336 -0.00197 0.00000 0.02463 0.02480 -2.09857 D34 2.04551 -0.00056 0.00000 0.09270 0.09181 2.13732 D35 -0.13878 -0.00057 0.00000 0.06170 0.06401 -0.07477 D36 -2.21386 -0.00227 0.00000 0.00899 0.01197 -2.20188 D37 1.95501 -0.00085 0.00000 0.07706 0.07899 2.03400 D38 -1.60890 -0.00020 0.00000 0.02064 0.02090 -1.58800 D39 2.59920 -0.00190 0.00000 -0.03207 -0.03113 2.56807 D40 0.48489 -0.00048 0.00000 0.03600 0.03588 0.52077 D41 1.60910 0.00026 0.00000 0.10694 0.10693 1.71602 D42 -0.46598 -0.00143 0.00000 0.05424 0.05490 -0.41109 D43 -2.58030 -0.00002 0.00000 0.12231 0.12191 -2.45838 Item Value Threshold Converged? Maximum Force 0.011656 0.000450 NO RMS Force 0.002578 0.000300 NO Maximum Displacement 0.348536 0.001800 NO RMS Displacement 0.073662 0.001200 NO Predicted change in Energy=-4.966838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944845 -0.688008 1.799951 2 6 0 -1.190224 2.307737 0.275585 3 6 0 -1.866966 1.073819 -0.010866 4 6 0 -2.287511 -0.070643 0.640857 5 1 0 -1.469210 -0.276103 2.680810 6 1 0 -0.499174 2.492433 -0.601206 7 1 0 -2.006380 0.971979 -1.113958 8 1 0 -2.955334 -0.687670 -0.008226 9 6 0 -0.320457 1.563133 2.555218 10 6 0 -0.337490 2.544774 1.534361 11 1 0 -1.042040 1.619902 3.376074 12 1 0 0.484820 0.829847 2.635459 13 1 0 0.701822 2.738697 1.145382 14 1 0 -0.712769 3.508116 1.986773 15 1 0 -2.260974 -1.730634 1.952904 16 1 0 -1.956289 3.139005 0.268917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.444942 0.000000 3 C 2.527677 1.436171 0.000000 4 C 1.357224 2.644646 1.382531 0.000000 5 H 1.082501 3.541069 3.037370 2.207542 0.000000 6 H 4.239188 1.131559 2.057139 3.363068 4.401975 7 H 3.354133 2.093129 1.116522 2.060454 4.030698 8 H 2.071375 3.488355 2.070602 1.117148 3.099818 9 C 2.876925 2.551011 3.035771 3.194261 2.172140 10 C 3.620083 1.538785 2.625021 3.382505 3.248458 11 H 2.936949 3.179325 3.528466 3.448268 2.064147 12 H 2.984163 3.249452 3.548726 3.532016 2.245754 13 H 4.378996 2.126526 3.272216 4.133164 4.019942 14 H 4.377255 2.144070 3.353883 4.135071 3.920995 15 H 1.100183 4.502038 3.446243 2.116068 1.808978 16 H 4.121919 1.130445 2.085965 3.248059 4.209209 6 7 8 9 10 6 H 0.000000 7 H 2.201446 0.000000 8 H 4.061699 2.208527 0.000000 9 C 3.295231 4.081011 4.310445 0.000000 10 C 2.142318 3.503209 4.436370 1.416354 0.000000 11 H 4.107891 4.637903 4.520959 1.094399 2.178000 12 H 3.769408 4.503821 4.596367 1.092071 2.197632 13 H 2.133918 3.944650 5.142527 2.101105 1.126535 14 H 2.788345 4.209507 5.158850 2.063976 1.128511 15 H 5.240393 4.095678 2.327218 3.870050 4.706813 16 H 1.816137 2.571158 3.964636 3.222808 2.138918 11 12 13 14 15 11 H 0.000000 12 H 1.871897 0.000000 13 H 3.044461 2.431281 0.000000 14 H 2.367261 3.004685 1.816868 0.000000 15 H 3.838920 3.815931 5.422654 5.462837 0.000000 16 H 3.577422 4.109957 2.827365 2.152583 5.161592 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 -1.834876 -0.928867 -0.005032 2 6 0 0.944258 1.105774 0.060352 3 6 0 -0.484562 1.207569 -0.043084 4 6 0 -1.606412 0.407068 0.066654 5 1 0 -1.146848 -1.750605 0.147189 6 1 0 1.361350 1.747976 -0.772736 7 1 0 -0.760024 2.220814 -0.422654 8 1 0 -2.542914 1.016098 0.074894 9 6 0 0.995586 -1.442906 -0.035824 10 6 0 1.715826 -0.223562 -0.013188 11 1 0 0.762981 -1.954399 0.903313 12 1 0 0.789583 -1.972679 -0.968306 13 1 0 2.370506 -0.126083 -0.924765 14 1 0 2.394339 -0.239063 0.888431 15 1 0 -2.869608 -1.278217 -0.138023 16 1 0 1.261712 1.585699 1.033390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0683763 2.9651715 1.9495469 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1276249577 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.003954 -0.002113 0.018602 Ang= 2.19 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) = 0.181384493802 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0085 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 -0.011335707 0.006593705 0.008402350 2 6 -0.002279468 0.000709721 -0.001865912 3 6 0.002519446 -0.005301084 -0.008857769 4 6 0.000896857 -0.005694586 -0.002062598 5 1 0.003221531 0.005623187 0.002482942 6 1 -0.002324294 0.004289605 -0.002952505 7 1 -0.001932784 0.001351207 0.000012804 8 1 0.001866859 -0.001611991 -0.001230603 9 6 -0.001907823 -0.013886600 0.005086314 10 6 0.005952424 0.010790892 0.000958695 11 1 0.000369963 -0.000660668 0.000624249 12 1 -0.000349610 -0.000853113 -0.001019597 13 1 0.001845690 -0.000580745 0.000542185 14 1 -0.000301977 0.002463539 -0.001767792 15 1 0.003444848 -0.002233010 -0.002320464 16 1 0.000314046 -0.001000059 0.003967700 ------------------------------------------------------------------- Cartesian Forces: Max 0.013886600 RMS 0.004393159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010966848 RMS 0.002415703 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01005 -0.00832 -0.00270 0.00636 0.00964 Eigenvalues --- 0.01585 0.01655 0.01748 0.02046 0.02381 Eigenvalues --- 0.02581 0.02960 0.03391 0.03581 0.04488 Eigenvalues --- 0.04842 0.05231 0.05407 0.05828 0.06179 Eigenvalues --- 0.06608 0.07656 0.08284 0.09507 0.10491 Eigenvalues --- 0.11260 0.12366 0.15562 0.31186 0.33296 Eigenvalues --- 0.37532 0.38538 0.38666 0.38876 0.39541 Eigenvalues --- 0.40234 0.40820 0.42375 0.43655 0.47604 Eigenvalues --- 0.54870 0.64876 Eigenvectors required to have negative eigenvalues: D13 D17 D9 D8 D15 1 -0.26896 -0.26205 -0.20969 -0.20854 -0.20843 D3 D14 D18 D27 D26 1 0.20811 -0.20331 -0.19640 0.18676 0.17673 RFO step: Lambda0=7.761873219D-03 Lambda=-1.03495393D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.08228734 RMS(Int)= 0.00560115 Iteration 2 RMS(Cart)= 0.00584278 RMS(Int)= 0.00185964 Iteration 3 RMS(Cart)= 0.00002663 RMS(Int)= 0.00185951 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00185951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56478 0.00296 0.00000 0.02480 0.02453 2.58931 R2 2.04563 0.00224 0.00000 0.01970 0.02136 2.06699 R3 5.43660 -0.00037 0.00000 -0.14085 -0.14289 5.29371 R4 2.07905 0.00080 0.00000 0.00243 0.00243 2.08147 R5 2.71397 0.00815 0.00000 0.01149 0.01168 2.72565 R6 2.13834 0.00157 0.00000 0.00336 0.00336 2.14170 R7 2.90788 0.00867 0.00000 -0.05936 -0.05905 2.84883 R8 2.13623 -0.00097 0.00000 0.00153 0.00153 2.13777 R9 2.61261 0.00514 0.00000 -0.00360 -0.00353 2.60907 R10 2.10992 0.00011 0.00000 -0.00245 -0.00245 2.10747 R11 2.11110 0.00049 0.00000 0.00208 0.00208 2.11319 R12 4.10475 -0.00490 0.00000 -0.16544 -0.16379 3.94096 R13 2.67652 0.01097 0.00000 0.07489 0.07490 2.75142 R14 2.06811 0.00019 0.00000 -0.00239 -0.00239 2.06572 R15 2.06371 0.00024 0.00000 -0.00302 -0.00302 2.06069 R16 2.12884 0.00142 0.00000 0.00044 0.00044 2.12928 R17 2.13258 0.00149 0.00000 0.00674 0.00674 2.13931 A1 2.25594 0.00064 0.00000 -0.01835 -0.02170 2.23424 A2 1.58162 0.00293 0.00000 0.01098 0.00913 1.59075 A3 2.06833 -0.00102 0.00000 -0.00931 -0.00841 2.05992 A4 1.95382 0.00049 0.00000 0.02064 0.02001 1.97383 A5 2.62053 -0.00238 0.00000 0.00371 0.00401 2.62454 A6 1.84779 -0.00131 0.00000 0.02734 0.03082 1.87860 A7 2.16113 0.00169 0.00000 0.05968 0.05671 2.21784 A8 1.88734 0.00147 0.00000 -0.02395 -0.02532 1.86202 A9 1.84448 0.00121 0.00000 -0.04709 -0.04840 1.79608 A10 1.86425 -0.00039 0.00000 -0.01916 -0.01986 1.84439 A11 1.84117 -0.00288 0.00000 -0.00722 -0.00538 1.83579 A12 2.43494 -0.00351 0.00000 -0.03727 -0.04121 2.39372 A13 1.91162 0.00115 0.00000 0.00699 0.00890 1.92052 A14 1.93076 0.00248 0.00000 0.02890 0.03102 1.96178 A15 2.34946 0.00048 0.00000 0.01075 0.00857 2.35803 A16 1.97783 -0.00026 0.00000 -0.01586 -0.01487 1.96297 A17 1.94460 -0.00010 0.00000 0.00653 0.00788 1.95248 A18 1.92443 0.00153 0.00000 0.02906 0.02628 1.95071 A19 1.43560 -0.00053 0.00000 -0.00647 -0.00384 1.43176 A20 1.48090 -0.00100 0.00000 0.03011 0.02968 1.51058 A21 2.24231 0.00117 0.00000 0.04577 0.04380 2.28610 A22 1.21521 -0.00146 0.00000 0.00564 0.00672 1.22192 A23 1.38693 0.00028 0.00000 0.00332 0.00381 1.39074 A24 2.09062 0.00015 0.00000 -0.02134 -0.02036 2.07026 A25 2.12610 -0.00002 0.00000 0.00039 -0.00144 2.12466 A26 2.05546 -0.00014 0.00000 0.01284 0.01231 2.06777 A27 2.08232 -0.00310 0.00000 -0.04595 -0.04819 2.03413 A28 1.82897 0.00094 0.00000 0.01405 0.01656 1.84553 A29 1.84955 0.00051 0.00000 0.07326 0.07129 1.92084 A30 1.93594 0.00125 0.00000 0.02473 0.02318 1.95912 A31 1.88251 0.00118 0.00000 -0.04394 -0.03947 1.84304 A32 1.87368 -0.00069 0.00000 -0.01802 -0.01933 1.85435 D1 0.39161 -0.00132 0.00000 0.08878 0.08818 0.47979 D2 -2.92933 -0.00042 0.00000 0.09996 0.10130 -2.82802 D3 0.15444 -0.00233 0.00000 0.03493 0.03073 0.18517 D4 3.11669 -0.00143 0.00000 0.04611 0.04386 -3.12264 D5 -2.86776 0.00004 0.00000 0.00922 0.00552 -2.86224 D6 0.09448 0.00094 0.00000 0.02040 0.01865 0.11313 D7 -0.03174 0.00203 0.00000 -0.12874 -0.13014 -0.16188 D8 2.04445 0.00209 0.00000 -0.15233 -0.15204 1.89241 D9 -2.16230 0.00224 0.00000 -0.14421 -0.14476 -2.30705 D10 2.89802 -0.00144 0.00000 -0.08513 -0.08704 2.81098 D11 -1.30897 -0.00138 0.00000 -0.10872 -0.10894 -1.41791 D12 0.76746 -0.00122 0.00000 -0.10060 -0.10166 0.66581 D13 2.44281 0.00317 0.00000 -0.19936 -0.19574 2.24707 D14 -0.56473 0.00152 0.00000 -0.18709 -0.18579 -0.75052 D15 0.31492 0.00145 0.00000 -0.20383 -0.20195 0.11297 D16 -2.69263 -0.00019 0.00000 -0.19156 -0.19199 -2.88462 D17 -1.84759 0.00275 0.00000 -0.21903 -0.21571 -2.06330 D18 1.42804 0.00111 0.00000 -0.20676 -0.20575 1.22229 D19 -0.12764 -0.00196 0.00000 0.01307 0.01720 -0.11044 D20 2.05182 -0.00168 0.00000 0.02589 0.02797 2.07979 D21 -2.25291 -0.00184 0.00000 0.04184 0.04533 -2.20759 D22 -2.25704 -0.00253 0.00000 -0.02498 -0.02188 -2.27891 D23 -0.07757 -0.00224 0.00000 -0.01216 -0.01111 -0.08868 D24 1.90088 -0.00241 0.00000 0.00379 0.00625 1.90713 D25 2.05519 -0.00138 0.00000 0.01929 0.02134 2.07653 D26 -2.04854 -0.00110 0.00000 0.03211 0.03211 -2.01643 D27 -0.07008 -0.00126 0.00000 0.04806 0.04946 -0.02062 D28 -0.35959 0.00227 0.00000 0.14075 0.14044 -0.21915 D29 2.95888 0.00140 0.00000 0.13140 0.12907 3.08795 D30 2.64701 0.00386 0.00000 0.12725 0.12909 2.77610 D31 -0.31770 0.00298 0.00000 0.11791 0.11771 -0.19999 D32 0.02854 -0.00006 0.00000 0.09495 0.09699 0.12554 D33 -2.09857 -0.00001 0.00000 0.08981 0.09229 -2.00628 D34 2.13732 -0.00058 0.00000 0.12395 0.12647 2.26379 D35 -0.07477 -0.00167 0.00000 0.10978 0.11058 0.03580 D36 -2.20188 -0.00162 0.00000 0.10464 0.10588 -2.09601 D37 2.03400 -0.00219 0.00000 0.13879 0.14005 2.17406 D38 -1.58800 -0.00039 0.00000 0.09413 0.09485 -1.49316 D39 2.56807 -0.00034 0.00000 0.08900 0.09014 2.65821 D40 0.52077 -0.00090 0.00000 0.12314 0.12432 0.64509 D41 1.71602 -0.00031 0.00000 0.15241 0.15191 1.86793 D42 -0.41109 -0.00026 0.00000 0.14728 0.14720 -0.26388 D43 -2.45838 -0.00083 0.00000 0.18142 0.18138 -2.27700 Item Value Threshold Converged? Maximum Force 0.010967 0.000450 NO RMS Force 0.002416 0.000300 NO Maximum Displacement 0.416727 0.001800 NO RMS Displacement 0.082999 0.001200 NO Predicted change in Energy=-1.050438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859708 -0.705435 1.782209 2 6 0 -1.165696 2.282579 0.280426 3 6 0 -1.932329 1.095971 -0.010455 4 6 0 -2.275682 -0.072158 0.640551 5 1 0 -1.427400 -0.257532 2.681594 6 1 0 -0.431518 2.433985 -0.569580 7 1 0 -2.226903 1.085474 -1.086020 8 1 0 -2.957058 -0.708386 0.022955 9 6 0 -0.389789 1.547622 2.563491 10 6 0 -0.323533 2.543367 1.503297 11 1 0 -1.189788 1.624244 3.304484 12 1 0 0.434669 0.860817 2.757645 13 1 0 0.726926 2.694061 1.124572 14 1 0 -0.630055 3.521178 1.984466 15 1 0 -2.131690 -1.764505 1.914975 16 1 0 -1.883470 3.155100 0.223422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.415440 0.000000 3 C 2.542436 1.442351 0.000000 4 C 1.370203 2.628031 1.380662 0.000000 5 H 1.093801 3.505176 3.055168 2.218063 0.000000 6 H 4.174517 1.133336 2.086944 3.338579 4.336609 7 H 3.401312 2.103900 1.115224 2.079312 4.078944 8 H 2.073441 3.495874 2.075305 1.118250 3.100239 9 C 2.801308 2.520828 3.034570 3.142925 2.085465 10 C 3.604488 1.507535 2.640951 3.375824 3.232946 11 H 2.862433 3.094981 3.437915 3.339684 1.996380 12 H 2.944280 3.274017 3.649706 3.563500 2.173427 13 H 4.322006 2.112799 3.303606 4.111193 3.972070 14 H 4.406496 2.173658 3.399596 4.174477 3.924333 15 H 1.101467 4.470322 3.453889 2.123424 1.831583 16 H 4.163425 1.131257 2.072944 3.277655 4.230445 6 7 8 9 10 6 H 0.000000 7 H 2.304040 0.000000 8 H 4.074794 2.231790 0.000000 9 C 3.256303 4.111872 4.258493 0.000000 10 C 2.078568 3.528857 4.438554 1.455990 0.000000 11 H 4.029767 4.543392 4.396912 1.093133 2.199877 12 H 3.780948 4.680619 4.630846 1.090472 2.231420 13 H 2.068763 4.024844 5.134388 2.152177 1.126768 14 H 2.782904 4.232075 5.210727 2.070729 1.132075 15 H 5.166325 4.139736 2.318698 3.798022 4.690060 16 H 1.804723 2.473042 4.014885 3.207957 2.108483 11 12 13 14 15 11 H 0.000000 12 H 1.876356 0.000000 13 H 3.093593 2.472475 0.000000 14 H 2.377836 2.967990 1.806914 0.000000 15 H 3.781737 3.766776 5.354926 5.495287 0.000000 16 H 3.509652 4.130350 2.799785 2.192336 5.208213 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 -1.814970 -0.926806 -0.060007 2 6 0 0.951800 1.074347 0.014838 3 6 0 -0.481386 1.236639 0.011011 4 6 0 -1.592773 0.419340 0.066396 5 1 0 -1.123764 -1.746750 0.155232 6 1 0 1.365368 1.654111 -0.866801 7 1 0 -0.745112 2.298646 -0.204194 8 1 0 -2.542659 1.008960 0.089783 9 6 0 0.936223 -1.446381 0.031140 10 6 0 1.719813 -0.221545 -0.044167 11 1 0 0.674814 -1.840934 1.016499 12 1 0 0.778479 -2.080924 -0.841557 13 1 0 2.338214 -0.167835 -0.984540 14 1 0 2.454527 -0.276883 0.815326 15 1 0 -2.848415 -1.266850 -0.232027 16 1 0 1.336303 1.604899 0.937017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0613495 3.0116835 1.9661007 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2423441495 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004327 -0.000735 0.004941 Ang= 0.76 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) = 0.184375376236 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0086 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 -0.012634313 0.016066405 0.010636130 2 6 -0.001879251 0.013830041 -0.010510882 3 6 0.000521170 -0.015027386 0.002134202 4 6 0.004669800 -0.003569742 -0.005255885 5 1 -0.001282165 -0.000788677 -0.003418608 6 1 -0.005190070 -0.000230166 -0.008413994 7 1 -0.001908825 0.001757315 0.001907360 8 1 0.002239055 -0.000509221 -0.001183172 9 6 0.000620337 0.001375532 -0.013309696 10 6 0.008606055 -0.011301541 0.029728672 11 1 0.000297214 0.000430389 0.000853494 12 1 0.000670683 0.000350165 -0.001441988 13 1 0.001962248 -0.002603704 0.004687943 14 1 -0.001732057 0.000931707 -0.005487109 15 1 0.007341245 -0.000726994 -0.002613951 16 1 -0.002301125 0.000015876 0.001687484 ------------------------------------------------------------------- Cartesian Forces: Max 0.029728672 RMS 0.007447607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019304077 RMS 0.003691721 Search for a saddle point. Step number 29 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 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01172 -0.00787 -0.00352 0.00721 0.01042 Eigenvalues --- 0.01621 0.01662 0.01771 0.02093 0.02399 Eigenvalues --- 0.02680 0.02992 0.03439 0.03650 0.04668 Eigenvalues --- 0.05176 0.05264 0.05455 0.06020 0.06367 Eigenvalues --- 0.07042 0.07675 0.08686 0.09854 0.10549 Eigenvalues --- 0.11278 0.12666 0.15728 0.31214 0.33027 Eigenvalues --- 0.37538 0.38627 0.38667 0.38880 0.39542 Eigenvalues --- 0.40240 0.40839 0.42376 0.43699 0.47758 Eigenvalues --- 0.54936 0.65395 Eigenvectors required to have negative eigenvalues: R3 D30 R12 D10 D28 1 0.35223 -0.25923 0.24586 0.24342 -0.23902 D11 D12 D31 D29 D41 1 0.22914 0.22790 -0.21980 -0.19959 -0.18177 RFO step: Lambda0=7.486367472D-03 Lambda=-1.69419571D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09961511 RMS(Int)= 0.03021015 Iteration 2 RMS(Cart)= 0.03037195 RMS(Int)= 0.00257568 Iteration 3 RMS(Cart)= 0.00084627 RMS(Int)= 0.00246266 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00246266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58931 -0.00372 0.00000 -0.01710 -0.01708 2.57222 R2 2.06699 -0.00536 0.00000 -0.00611 -0.00264 2.06434 R3 5.29371 -0.00370 0.00000 0.15535 0.15260 5.44630 R4 2.08147 -0.00143 0.00000 -0.00281 -0.00281 2.07866 R5 2.72565 0.00851 0.00000 0.02100 0.01994 2.74558 R6 2.14170 0.00292 0.00000 0.00161 0.00161 2.14331 R7 2.84883 0.01930 0.00000 0.12325 0.12301 2.97184 R8 2.13777 0.00139 0.00000 -0.00713 -0.00713 2.13063 R9 2.60907 -0.00530 0.00000 0.01332 0.01305 2.62212 R10 2.10747 -0.00135 0.00000 -0.00334 -0.00334 2.10412 R11 2.11319 -0.00042 0.00000 -0.00212 -0.00212 2.11106 R12 3.94096 -0.00246 0.00000 0.08236 0.08515 4.02611 R13 2.75142 -0.01441 0.00000 -0.04997 -0.04963 2.70179 R14 2.06572 0.00039 0.00000 0.00123 0.00123 2.06696 R15 2.06069 0.00003 0.00000 0.00092 0.00092 2.06161 R16 2.12928 -0.00009 0.00000 -0.00149 -0.00149 2.12780 R17 2.13931 -0.00106 0.00000 -0.00577 -0.00577 2.13354 A1 2.23424 0.00177 0.00000 0.01857 0.01363 2.24788 A2 1.59075 0.00317 0.00000 0.03434 0.02910 1.61985 A3 2.05992 0.00007 0.00000 -0.00542 -0.00674 2.05318 A4 1.97383 -0.00158 0.00000 0.00726 0.00669 1.98053 A5 2.62454 -0.00365 0.00000 -0.04061 -0.03897 2.58557 A6 1.87860 -0.00514 0.00000 -0.01631 -0.01372 1.86489 A7 2.21784 -0.00815 0.00000 0.01846 0.01005 2.22789 A8 1.86202 0.00327 0.00000 0.03345 0.03452 1.89654 A9 1.79608 0.01088 0.00000 0.04217 0.04385 1.83994 A10 1.84439 -0.00174 0.00000 -0.00082 -0.00066 1.84373 A11 1.83579 0.00159 0.00000 -0.08026 -0.07664 1.75914 A12 2.39372 0.00199 0.00000 -0.01024 -0.01826 2.37546 A13 1.92052 -0.00171 0.00000 0.00970 0.01277 1.93329 A14 1.96178 -0.00013 0.00000 0.00733 0.01064 1.97242 A15 2.35803 -0.00092 0.00000 -0.01334 -0.02006 2.33797 A16 1.96297 0.00108 0.00000 0.01723 0.02082 1.98378 A17 1.95248 -0.00004 0.00000 -0.00223 0.00077 1.95325 A18 1.95071 0.00207 0.00000 -0.01494 -0.01726 1.93345 A19 1.43176 -0.00077 0.00000 -0.00671 -0.00652 1.42525 A20 1.51058 -0.00035 0.00000 -0.04863 -0.04723 1.46335 A21 2.28610 0.00080 0.00000 -0.04946 -0.05248 2.23362 A22 1.22192 -0.00091 0.00000 -0.03212 -0.02897 1.19295 A23 1.39074 0.00119 0.00000 0.00952 0.00875 1.39949 A24 2.07026 0.00083 0.00000 0.01740 0.01569 2.08596 A25 2.12466 -0.00153 0.00000 0.00384 0.00394 2.12860 A26 2.06777 0.00053 0.00000 -0.00596 -0.00715 2.06062 A27 2.03413 0.00214 0.00000 -0.00270 -0.00904 2.02509 A28 1.84553 0.00275 0.00000 -0.00778 -0.00445 1.84107 A29 1.92084 -0.00427 0.00000 -0.03917 -0.03824 1.88260 A30 1.95912 -0.00419 0.00000 -0.00104 -0.00065 1.95847 A31 1.84304 0.00272 0.00000 0.03666 0.03954 1.88258 A32 1.85435 0.00052 0.00000 0.01422 0.01265 1.86700 D1 0.47979 -0.00141 0.00000 -0.17546 -0.17337 0.30642 D2 -2.82802 -0.00029 0.00000 -0.16074 -0.15894 -2.98696 D3 0.18517 -0.00266 0.00000 -0.11360 -0.11380 0.07138 D4 -3.12264 -0.00154 0.00000 -0.09887 -0.09936 3.06118 D5 -2.86224 0.00007 0.00000 -0.04163 -0.03821 -2.90045 D6 0.11313 0.00119 0.00000 -0.02691 -0.02377 0.08936 D7 -0.16188 0.00076 0.00000 0.19568 0.19897 0.03709 D8 1.89241 0.00148 0.00000 0.21113 0.21266 2.10508 D9 -2.30705 0.00220 0.00000 0.21550 0.21651 -2.09055 D10 2.81098 -0.00306 0.00000 0.07756 0.08018 2.89116 D11 -1.41791 -0.00235 0.00000 0.09301 0.09387 -1.32404 D12 0.66581 -0.00162 0.00000 0.09738 0.09772 0.76352 D13 2.24707 0.00402 0.00000 0.37575 0.37565 2.62272 D14 -0.75052 0.00264 0.00000 0.30671 0.30723 -0.44329 D15 0.11297 0.00010 0.00000 0.31390 0.31462 0.42759 D16 -2.88462 -0.00128 0.00000 0.24487 0.24620 -2.63842 D17 -2.06330 0.00121 0.00000 0.38310 0.38470 -1.67861 D18 1.22229 -0.00017 0.00000 0.31406 0.31628 1.53857 D19 -0.11044 -0.00119 0.00000 -0.11955 -0.11751 -0.22795 D20 2.07979 -0.00298 0.00000 -0.12916 -0.12818 1.95161 D21 -2.20759 -0.00295 0.00000 -0.13530 -0.13344 -2.34102 D22 -2.27891 0.00124 0.00000 -0.15511 -0.15408 -2.43300 D23 -0.08868 -0.00055 0.00000 -0.16472 -0.16475 -0.25343 D24 1.90713 -0.00052 0.00000 -0.17085 -0.17001 1.73712 D25 2.07653 -0.00150 0.00000 -0.14228 -0.14111 1.93542 D26 -2.01643 -0.00328 0.00000 -0.15189 -0.15177 -2.16820 D27 -0.02062 -0.00325 0.00000 -0.15802 -0.15703 -0.17765 D28 -0.21915 0.00270 0.00000 -0.10426 -0.10181 -0.32096 D29 3.08795 0.00152 0.00000 -0.12026 -0.11748 2.97047 D30 2.77610 0.00403 0.00000 -0.03401 -0.03225 2.74385 D31 -0.19999 0.00284 0.00000 -0.05001 -0.04792 -0.24791 D32 0.12554 0.00081 0.00000 -0.08757 -0.08826 0.03727 D33 -2.00628 -0.00113 0.00000 -0.07385 -0.07453 -2.08081 D34 2.26379 -0.00123 0.00000 -0.11171 -0.11343 2.15036 D35 0.03580 0.00004 0.00000 -0.13443 -0.13110 -0.09530 D36 -2.09601 -0.00189 0.00000 -0.12071 -0.11737 -2.21338 D37 2.17406 -0.00199 0.00000 -0.15857 -0.15627 2.01778 D38 -1.49316 0.00023 0.00000 -0.07837 -0.07693 -1.57009 D39 2.65821 -0.00171 0.00000 -0.06465 -0.06320 2.59502 D40 0.64509 -0.00181 0.00000 -0.10251 -0.10210 0.54299 D41 1.86793 0.00101 0.00000 -0.15838 -0.15815 1.70978 D42 -0.26388 -0.00092 0.00000 -0.14466 -0.14442 -0.40830 D43 -2.27700 -0.00102 0.00000 -0.18252 -0.18332 -2.46033 Item Value Threshold Converged? Maximum Force 0.019304 0.000450 NO RMS Force 0.003692 0.000300 NO Maximum Displacement 0.467063 0.001800 NO RMS Displacement 0.121461 0.001200 NO Predicted change in Energy=-1.093862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988646 -0.653313 1.812950 2 6 0 -1.205679 2.277041 0.289361 3 6 0 -1.852451 1.027487 -0.072885 4 6 0 -2.277258 -0.109944 0.598777 5 1 0 -1.524270 -0.180564 2.681402 6 1 0 -0.597329 2.605121 -0.609896 7 1 0 -1.979743 0.954255 -1.176613 8 1 0 -2.893636 -0.774146 -0.054587 9 6 0 -0.303984 1.561801 2.562245 10 6 0 -0.291922 2.559069 1.537831 11 1 0 -1.031645 1.633643 3.375704 12 1 0 0.470566 0.796737 2.632523 13 1 0 0.740524 2.729957 1.122275 14 1 0 -0.626936 3.533550 1.999181 15 1 0 -2.302429 -1.691779 1.994844 16 1 0 -1.998184 3.067469 0.424922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.394310 0.000000 3 C 2.529825 1.452901 0.000000 4 C 1.361162 2.634714 1.387567 0.000000 5 H 1.092403 3.444297 3.025423 2.215695 0.000000 6 H 4.292242 1.134191 2.086298 3.413888 4.410431 7 H 3.394383 2.120853 1.113455 2.091182 4.047165 8 H 2.078774 3.503890 2.080934 1.117126 3.116590 9 C 2.882059 2.547671 3.102766 3.247114 2.130525 10 C 3.643345 1.572631 2.715768 3.456445 3.214347 11 H 2.930567 3.157493 3.596375 3.507559 2.004017 12 H 2.970198 3.239060 3.573358 3.536769 2.221909 13 H 4.401354 2.164852 3.324204 4.176852 4.003911 14 H 4.406672 2.199373 3.475010 4.237894 3.881402 15 H 1.099980 4.456801 3.445635 2.109939 1.833211 16 H 3.971263 1.127482 2.104893 3.194379 3.983217 6 7 8 9 10 6 H 0.000000 7 H 2.226566 0.000000 8 H 4.123208 2.254221 0.000000 9 C 3.352171 4.142021 4.360133 0.000000 10 C 2.169822 3.576643 4.518300 1.429725 0.000000 11 H 4.125216 4.699367 4.585996 1.093786 2.186637 12 H 3.863151 4.531925 4.583241 1.090958 2.210329 13 H 2.192225 3.979681 5.183711 2.128168 1.125981 14 H 2.769501 4.309120 5.283194 2.075845 1.129022 15 H 5.306166 4.142917 2.322013 3.860248 4.724480 16 H 1.801945 2.651590 3.973634 3.115365 2.099611 11 12 13 14 15 11 H 0.000000 12 H 1.873331 0.000000 13 H 3.069272 2.468008 0.000000 14 H 2.380809 3.015921 1.812366 0.000000 15 H 3.818390 3.780060 5.438078 5.487382 0.000000 16 H 3.420113 4.015527 2.846179 2.139122 5.020724 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 -1.776551 -1.004417 0.034231 2 6 0 0.866157 1.124748 0.098179 3 6 0 -0.573961 1.218875 -0.069512 4 6 0 -1.651580 0.350996 0.034722 5 1 0 -1.008724 -1.762590 0.204410 6 1 0 1.329085 1.889854 -0.599460 7 1 0 -0.864315 2.232237 -0.428084 8 1 0 -2.628177 0.891313 -0.013082 9 6 0 1.075301 -1.409249 -0.062279 10 6 0 1.766526 -0.158102 -0.031439 11 1 0 0.871944 -1.935788 0.874615 12 1 0 0.852459 -1.922951 -0.998570 13 1 0 2.391994 0.005481 -0.953321 14 1 0 2.474124 -0.174944 0.848171 15 1 0 -2.784751 -1.423847 -0.098319 16 1 0 1.131011 1.464138 1.140235 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0263784 2.9122255 1.9221621 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6207516630 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 -0.009483 0.001130 -0.027827 Ang= -3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.176449140842 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008132606 0.009750295 0.004032506 2 6 -0.005265790 0.002834638 -0.001512036 3 6 0.013217918 0.009015276 0.006368479 4 6 0.003166599 -0.003161649 -0.001802974 5 1 -0.002168898 0.001336438 -0.002961224 6 1 -0.002310384 -0.000133422 0.001501752 7 1 0.000197130 0.000169367 0.001837963 8 1 0.001997689 -0.000543152 -0.000418738 9 6 -0.000242484 -0.001119641 -0.006518842 10 6 0.002290336 -0.011277043 0.003352201 11 1 0.000686656 0.000235067 0.000969289 12 1 0.000090880 -0.000581325 -0.001289328 13 1 -0.000897827 -0.002733527 0.000140782 14 1 -0.002229334 -0.000088722 -0.005988581 15 1 0.003933039 -0.001499508 0.000223821 16 1 -0.004332925 -0.002203091 0.002064931 ------------------------------------------------------------------- Cartesian Forces: Max 0.013217918 RMS 0.004212706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012895834 RMS 0.002623499 Search for a saddle point. Step number 30 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 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01151 -0.00604 -0.00538 0.00703 0.01023 Eigenvalues --- 0.01656 0.01704 0.01812 0.02190 0.02443 Eigenvalues --- 0.02632 0.02944 0.03395 0.03552 0.04814 Eigenvalues --- 0.05247 0.05315 0.05479 0.05961 0.06255 Eigenvalues --- 0.06947 0.07931 0.08527 0.09763 0.10539 Eigenvalues --- 0.11362 0.12359 0.16081 0.31600 0.33800 Eigenvalues --- 0.37536 0.38659 0.38688 0.38888 0.39545 Eigenvalues --- 0.40252 0.40866 0.42383 0.43844 0.47863 Eigenvalues --- 0.54721 0.64836 Eigenvectors required to have negative eigenvalues: R3 R12 D10 D30 D11 1 -0.34427 -0.24727 -0.21994 0.21314 -0.20905 D12 D18 D28 D41 D17 1 -0.20822 -0.20592 0.20143 0.19783 -0.19273 RFO step: Lambda0=1.514736368D-04 Lambda=-1.64665514D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07983824 RMS(Int)= 0.01479909 Iteration 2 RMS(Cart)= 0.01624806 RMS(Int)= 0.00276442 Iteration 3 RMS(Cart)= 0.00030899 RMS(Int)= 0.00275750 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00275750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57222 -0.00371 0.00000 -0.02339 -0.02193 2.55029 R2 2.06434 -0.00365 0.00000 0.00884 0.01063 2.07497 R3 5.44630 -0.00531 0.00000 -0.03784 -0.03800 5.40830 R4 2.07866 0.00033 0.00000 0.00030 0.00030 2.07896 R5 2.74558 -0.01290 0.00000 -0.05301 -0.05437 2.69121 R6 2.14331 -0.00247 0.00000 -0.01237 -0.01237 2.13094 R7 2.97184 -0.00655 0.00000 0.00488 0.00287 2.97472 R8 2.13063 0.00175 0.00000 0.00318 0.00318 2.13381 R9 2.62212 -0.00010 0.00000 0.01781 0.01773 2.63985 R10 2.10412 -0.00186 0.00000 -0.00062 -0.00062 2.10351 R11 2.11106 -0.00053 0.00000 -0.00314 -0.00314 2.10792 R12 4.02611 -0.00137 0.00000 -0.08221 -0.08085 3.94526 R13 2.70179 -0.00701 0.00000 -0.03580 -0.03659 2.66520 R14 2.06696 0.00028 0.00000 0.00303 0.00303 2.06998 R15 2.06161 0.00039 0.00000 0.00154 0.00154 2.06315 R16 2.12780 -0.00129 0.00000 -0.00679 -0.00679 2.12101 R17 2.13354 -0.00186 0.00000 -0.00601 -0.00601 2.12753 A1 2.24788 -0.00248 0.00000 -0.03354 -0.03431 2.21357 A2 1.61985 -0.00246 0.00000 -0.00663 -0.00725 1.61260 A3 2.05318 0.00353 0.00000 0.03576 0.03653 2.08971 A4 1.98053 -0.00105 0.00000 -0.00201 -0.00211 1.97842 A5 2.58557 -0.00184 0.00000 -0.02941 -0.03021 2.55536 A6 1.86489 0.00021 0.00000 0.04925 0.04550 1.91038 A7 2.22789 -0.00469 0.00000 -0.10246 -0.10832 2.11958 A8 1.89654 -0.00018 0.00000 0.01908 0.02130 1.91784 A9 1.83994 0.00122 0.00000 -0.05129 -0.05042 1.78952 A10 1.84373 0.00046 0.00000 0.02141 0.02133 1.86506 A11 1.75914 0.00384 0.00000 0.08253 0.08489 1.84404 A12 2.37546 0.00494 0.00000 0.03977 0.03085 2.40631 A13 1.93329 -0.00257 0.00000 0.00176 0.00591 1.93920 A14 1.97242 -0.00230 0.00000 -0.03904 -0.03504 1.93738 A15 2.33797 -0.00072 0.00000 -0.01914 -0.02291 2.31506 A16 1.98378 0.00042 0.00000 0.01945 0.02087 2.00465 A17 1.95325 0.00040 0.00000 0.00188 0.00408 1.95733 A18 1.93345 -0.00112 0.00000 -0.01287 -0.01567 1.91778 A19 1.42525 0.00103 0.00000 0.00469 0.00798 1.43323 A20 1.46335 -0.00027 0.00000 -0.02275 -0.02406 1.43929 A21 2.23362 -0.00193 0.00000 -0.01862 -0.02222 2.21140 A22 1.19295 -0.00043 0.00000 0.00104 0.00189 1.19484 A23 1.39949 0.00175 0.00000 -0.01260 -0.01130 1.38819 A24 2.08596 0.00011 0.00000 -0.01087 -0.01184 2.07412 A25 2.12860 -0.00007 0.00000 0.01355 0.01434 2.14294 A26 2.06062 0.00002 0.00000 0.00166 0.00135 2.06197 A27 2.02509 0.00353 0.00000 0.04010 0.03121 2.05630 A28 1.84107 -0.00156 0.00000 -0.02276 -0.01823 1.82284 A29 1.88260 -0.00425 0.00000 -0.09248 -0.09177 1.79083 A30 1.95847 -0.00061 0.00000 0.01347 0.01439 1.97286 A31 1.88258 0.00153 0.00000 0.03278 0.03700 1.91958 A32 1.86700 0.00103 0.00000 0.02330 0.01958 1.88659 D1 0.30642 -0.00082 0.00000 -0.04745 -0.04778 0.25864 D2 -2.98696 0.00011 0.00000 -0.02638 -0.02654 -3.01350 D3 0.07138 -0.00388 0.00000 -0.04963 -0.05438 0.01699 D4 3.06118 -0.00296 0.00000 -0.02856 -0.03315 3.02803 D5 -2.90045 -0.00089 0.00000 -0.04299 -0.04527 -2.94572 D6 0.08936 0.00003 0.00000 -0.02192 -0.02404 0.06532 D7 0.03709 0.00192 0.00000 0.01172 0.01461 0.05170 D8 2.10508 0.00236 0.00000 0.00123 0.00415 2.10922 D9 -2.09055 0.00223 0.00000 0.00720 0.00939 -2.08116 D10 2.89116 -0.00182 0.00000 0.01980 0.01909 2.91025 D11 -1.32404 -0.00138 0.00000 0.00931 0.00863 -1.31541 D12 0.76352 -0.00151 0.00000 0.01528 0.01386 0.77739 D13 2.62272 0.00120 0.00000 0.17359 0.17217 2.79490 D14 -0.44329 0.00011 0.00000 0.12892 0.12624 -0.31705 D15 0.42759 0.00341 0.00000 0.29163 0.28930 0.71690 D16 -2.63842 0.00231 0.00000 0.24695 0.24337 -2.39505 D17 -1.67861 0.00175 0.00000 0.23215 0.23334 -1.44526 D18 1.53857 0.00066 0.00000 0.18748 0.18741 1.72598 D19 -0.22795 -0.00266 0.00000 -0.25463 -0.24912 -0.47708 D20 1.95161 -0.00229 0.00000 -0.22782 -0.22342 1.72819 D21 -2.34102 -0.00377 0.00000 -0.25342 -0.24665 -2.58767 D22 -2.43300 -0.00013 0.00000 -0.17853 -0.18041 -2.61340 D23 -0.25343 0.00024 0.00000 -0.15172 -0.15470 -0.40813 D24 1.73712 -0.00124 0.00000 -0.17732 -0.17793 1.55919 D25 1.93542 -0.00238 0.00000 -0.21602 -0.21636 1.71905 D26 -2.16820 -0.00201 0.00000 -0.18922 -0.19066 -2.35886 D27 -0.17765 -0.00349 0.00000 -0.21481 -0.21389 -0.39154 D28 -0.32096 0.00095 0.00000 -0.10018 -0.10384 -0.42480 D29 2.97047 0.00004 0.00000 -0.12216 -0.12580 2.84467 D30 2.74385 0.00207 0.00000 -0.05347 -0.05669 2.68716 D31 -0.24791 0.00115 0.00000 -0.07545 -0.07865 -0.32655 D32 0.03727 0.00097 0.00000 0.12035 0.12497 0.16224 D33 -2.08081 0.00085 0.00000 0.10906 0.11275 -1.96805 D34 2.15036 -0.00102 0.00000 0.05213 0.05445 2.20480 D35 -0.09530 -0.00113 0.00000 0.11076 0.11234 0.01704 D36 -2.21338 -0.00125 0.00000 0.09947 0.10013 -2.11325 D37 2.01778 -0.00312 0.00000 0.04254 0.04182 2.05960 D38 -1.57009 0.00032 0.00000 0.12647 0.12888 -1.44120 D39 2.59502 0.00020 0.00000 0.11518 0.11667 2.71169 D40 0.54299 -0.00167 0.00000 0.05825 0.05837 0.60136 D41 1.70978 -0.00016 0.00000 0.08914 0.09034 1.80012 D42 -0.40830 -0.00027 0.00000 0.07786 0.07812 -0.33018 D43 -2.46033 -0.00215 0.00000 0.02093 0.01982 -2.44051 Item Value Threshold Converged? Maximum Force 0.012896 0.000450 NO RMS Force 0.002623 0.000300 NO Maximum Displacement 0.348430 0.001800 NO RMS Displacement 0.091004 0.001200 NO Predicted change in Energy=-1.077310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006666 -0.632424 1.815300 2 6 0 -1.282091 2.324356 0.318087 3 6 0 -1.783260 1.042557 -0.047918 4 6 0 -2.238407 -0.113114 0.591405 5 1 0 -1.558393 -0.116893 2.674917 6 1 0 -0.716909 2.768751 -0.550626 7 1 0 -1.795362 0.917735 -1.153960 8 1 0 -2.819263 -0.772658 -0.095520 9 6 0 -0.305560 1.548517 2.550483 10 6 0 -0.269392 2.500302 1.510327 11 1 0 -1.049541 1.663467 3.346190 12 1 0 0.433757 0.751108 2.648049 13 1 0 0.735538 2.572353 1.015671 14 1 0 -0.535765 3.518232 1.910806 15 1 0 -2.331089 -1.658709 2.042886 16 1 0 -2.140620 3.022805 0.541938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.392522 0.000000 3 C 2.515363 1.424127 0.000000 4 C 1.349558 2.632585 1.396949 0.000000 5 H 1.098027 3.404510 2.967949 2.191680 0.000000 6 H 4.339247 1.127643 2.090351 3.453163 4.408987 7 H 3.356210 2.099751 1.113129 2.074906 3.973275 8 H 2.081156 3.482164 2.090592 1.115463 3.113703 9 C 2.861950 2.557173 3.031712 3.214794 2.087742 10 C 3.595149 1.574152 2.616284 3.398732 3.141258 11 H 2.920758 3.108096 3.527583 3.486902 1.969574 12 H 2.926311 3.293626 3.502620 3.480966 2.173203 13 H 4.292980 2.149175 3.133024 4.029402 3.904774 14 H 4.404613 2.125816 3.394379 4.222142 3.852761 15 H 1.100139 4.465438 3.459540 2.122322 1.836768 16 H 3.872995 1.129163 2.096906 3.137833 3.840090 6 7 8 9 10 6 H 0.000000 7 H 2.225609 0.000000 8 H 4.143500 2.241896 0.000000 9 C 3.357834 4.042313 4.325261 0.000000 10 C 2.125997 3.454205 4.448916 1.410364 0.000000 11 H 4.064169 4.622090 4.572963 1.095387 2.163173 12 H 3.953029 4.410443 4.520086 1.091774 2.201933 13 H 2.145100 3.721628 5.006041 2.118436 1.122390 14 H 2.579376 4.212121 5.258464 2.083737 1.125841 15 H 5.379059 4.140639 2.365625 3.827103 4.672428 16 H 1.812510 2.725178 3.907998 3.094386 2.170779 11 12 13 14 15 11 H 0.000000 12 H 1.876160 0.000000 13 H 3.073093 2.464278 0.000000 14 H 2.400926 3.023322 1.819935 0.000000 15 H 3.791809 3.717232 5.325528 5.480999 0.000000 16 H 3.301830 4.027869 2.949510 2.166750 4.919928 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 -1.799622 -0.940273 0.067732 2 6 0 0.900540 1.110022 0.188615 3 6 0 -0.488951 1.199215 -0.110546 4 6 0 -1.626685 0.396570 0.002548 5 1 0 -1.027454 -1.694840 0.267852 6 1 0 1.464710 1.877588 -0.414820 7 1 0 -0.734197 2.173806 -0.589171 8 1 0 -2.568646 0.987497 -0.085618 9 6 0 1.016644 -1.431838 -0.065550 10 6 0 1.716728 -0.207670 -0.086115 11 1 0 0.825311 -1.914924 0.898759 12 1 0 0.734748 -1.966935 -0.974491 13 1 0 2.237694 -0.015980 -1.061620 14 1 0 2.489976 -0.192848 0.732045 15 1 0 -2.809711 -1.365150 -0.029778 16 1 0 1.075651 1.355633 1.276743 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0737778 2.9809278 1.9723159 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3222527697 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000472 -0.000524 0.015844 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.170023742370 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 -0.005823108 0.008479395 0.013616667 2 6 -0.003641472 0.001841742 0.002629553 3 6 0.000611286 -0.006876401 -0.011066520 4 6 0.001387131 0.001502574 -0.005272656 5 1 -0.004013742 -0.002552032 -0.003805547 6 1 -0.004867279 0.001247170 -0.004324957 7 1 0.001032066 -0.000558762 -0.000840303 8 1 0.002672620 -0.001022973 -0.000840156 9 6 -0.002265603 -0.004131566 0.002293490 10 6 0.004717054 0.005616554 -0.000098012 11 1 0.001803435 -0.000016411 0.002402510 12 1 0.000163664 -0.000045986 -0.001318473 13 1 0.001918492 -0.002346331 0.000951405 14 1 0.000896600 0.002232629 0.000341730 15 1 0.003580580 -0.000678217 -0.001334680 16 1 0.001828275 -0.002691384 0.006665948 ------------------------------------------------------------------- Cartesian Forces: Max 0.013616667 RMS 0.004049366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007703521 RMS 0.002427122 Search for a saddle point. Step number 31 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 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01171 -0.00562 -0.00425 0.00678 0.01037 Eigenvalues --- 0.01657 0.01706 0.01806 0.02198 0.02445 Eigenvalues --- 0.02631 0.02930 0.03364 0.03550 0.04835 Eigenvalues --- 0.05186 0.05293 0.05600 0.05895 0.06335 Eigenvalues --- 0.06657 0.08150 0.08434 0.09225 0.10463 Eigenvalues --- 0.11392 0.12234 0.16186 0.31517 0.33770 Eigenvalues --- 0.37525 0.38605 0.38665 0.38881 0.39568 Eigenvalues --- 0.40254 0.40853 0.42385 0.43785 0.47749 Eigenvalues --- 0.54544 0.64387 Eigenvectors required to have negative eigenvalues: R3 R12 D18 D10 D30 1 -0.34567 -0.24654 -0.21441 -0.21270 0.20716 D11 D12 D17 D41 D16 1 -0.20407 -0.20279 -0.20183 0.20076 -0.19851 RFO step: Lambda0=1.027951609D-08 Lambda=-1.73592921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.12960058 RMS(Int)= 0.01419368 Iteration 2 RMS(Cart)= 0.01402787 RMS(Int)= 0.00786836 Iteration 3 RMS(Cart)= 0.00028260 RMS(Int)= 0.00786632 Iteration 4 RMS(Cart)= 0.00001051 RMS(Int)= 0.00786632 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00786632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55029 0.00546 0.00000 0.01441 0.01540 2.56569 R2 2.07497 -0.00555 0.00000 -0.03404 -0.01295 2.06202 R3 5.40830 -0.00147 0.00000 -0.08902 -0.11299 5.29531 R4 2.07896 -0.00070 0.00000 -0.00248 -0.00248 2.07648 R5 2.69121 0.00601 0.00000 0.02204 0.01878 2.70999 R6 2.13094 0.00138 0.00000 0.00605 0.00605 2.13698 R7 2.97472 0.00770 0.00000 -0.02081 -0.02082 2.95390 R8 2.13381 -0.00173 0.00000 -0.01141 -0.01141 2.12240 R9 2.63985 -0.00164 0.00000 -0.01302 -0.01423 2.62562 R10 2.10351 0.00089 0.00000 -0.00449 -0.00449 2.09902 R11 2.10792 -0.00027 0.00000 -0.00090 -0.00090 2.10702 R12 3.94526 0.00052 0.00000 0.00660 0.02950 3.97476 R13 2.66520 0.00399 0.00000 -0.00256 -0.00184 2.66337 R14 2.06998 0.00052 0.00000 0.00064 0.00064 2.07062 R15 2.06315 0.00003 0.00000 0.00078 0.00078 2.06393 R16 2.12101 0.00115 0.00000 -0.00138 -0.00138 2.11964 R17 2.12753 0.00193 0.00000 0.00016 0.00016 2.12769 A1 2.21357 0.00100 0.00000 0.01029 0.00700 2.22057 A2 1.61260 0.00249 0.00000 0.03548 0.02235 1.63495 A3 2.08971 -0.00076 0.00000 0.02388 0.00082 2.09053 A4 1.97842 -0.00021 0.00000 -0.03248 -0.00634 1.97208 A5 2.55536 -0.00247 0.00000 -0.12411 -0.13463 2.42073 A6 1.91038 -0.00530 0.00000 -0.08930 -0.08677 1.82362 A7 2.11958 0.00334 0.00000 0.02952 0.02148 2.14106 A8 1.91784 0.00247 0.00000 0.04538 0.04796 1.96580 A9 1.78952 0.00347 0.00000 0.05368 0.05815 1.84767 A10 1.86506 0.00084 0.00000 0.02134 0.02197 1.88703 A11 1.84404 -0.00494 0.00000 -0.05932 -0.05825 1.78578 A12 2.40631 -0.00583 0.00000 -0.07783 -0.08468 2.32163 A13 1.93920 0.00289 0.00000 0.02481 0.02822 1.96742 A14 1.93738 0.00295 0.00000 0.05313 0.05652 1.99391 A15 2.31506 0.00098 0.00000 -0.01461 -0.01978 2.29528 A16 2.00465 -0.00013 0.00000 0.00514 0.00751 2.01216 A17 1.95733 -0.00080 0.00000 0.01326 0.01523 1.97255 A18 1.91778 0.00034 0.00000 -0.00775 -0.00297 1.91481 A19 1.43323 0.00052 0.00000 0.08076 0.07303 1.50626 A20 1.43929 -0.00048 0.00000 -0.06391 -0.06294 1.37635 A21 2.21140 -0.00150 0.00000 -0.05558 -0.06468 2.14672 A22 1.19484 0.00008 0.00000 -0.03279 -0.02164 1.17320 A23 1.38819 0.00150 0.00000 0.08296 0.08039 1.46858 A24 2.07412 0.00080 0.00000 0.00750 0.00260 2.07672 A25 2.14294 -0.00042 0.00000 -0.00698 -0.00221 2.14073 A26 2.06197 -0.00043 0.00000 -0.00113 -0.00095 2.06102 A27 2.05630 -0.00248 0.00000 -0.03554 -0.04565 2.01065 A28 1.82284 0.00104 0.00000 -0.01814 -0.01200 1.81084 A29 1.79083 0.00215 0.00000 0.01173 0.01267 1.80350 A30 1.97286 0.00055 0.00000 0.02580 0.02736 2.00022 A31 1.91958 -0.00091 0.00000 -0.00324 -0.00098 1.91860 A32 1.88659 -0.00005 0.00000 0.02191 0.02023 1.90682 D1 0.25864 -0.00003 0.00000 -0.04013 -0.04277 0.21588 D2 -3.01350 0.00043 0.00000 0.00127 -0.00525 -3.01876 D3 0.01699 -0.00221 0.00000 -0.24720 -0.24822 -0.23123 D4 3.02803 -0.00175 0.00000 -0.20580 -0.21070 2.81733 D5 -2.94572 0.00063 0.00000 -0.00555 0.01449 -2.93122 D6 0.06532 0.00109 0.00000 0.03584 0.05201 0.11733 D7 0.05170 0.00206 0.00000 0.17388 0.17584 0.22754 D8 2.10922 0.00311 0.00000 0.20871 0.20430 2.31352 D9 -2.08116 0.00265 0.00000 0.20385 0.19852 -1.88264 D10 2.91025 -0.00155 0.00000 -0.15651 -0.13793 2.77232 D11 -1.31541 -0.00051 0.00000 -0.12167 -0.10947 -1.42488 D12 0.77739 -0.00096 0.00000 -0.12653 -0.11525 0.66213 D13 2.79490 0.00407 0.00000 0.15794 0.15498 2.94987 D14 -0.31705 0.00388 0.00000 0.15059 0.15022 -0.16683 D15 0.71690 0.00152 0.00000 0.14147 0.13732 0.85422 D16 -2.39505 0.00134 0.00000 0.13411 0.13257 -2.26248 D17 -1.44526 0.00342 0.00000 0.15781 0.15591 -1.28936 D18 1.72598 0.00324 0.00000 0.15045 0.15115 1.87713 D19 -0.47708 -0.00351 0.00000 -0.18410 -0.18349 -0.66057 D20 1.72819 -0.00365 0.00000 -0.19017 -0.18825 1.53994 D21 -2.58767 -0.00254 0.00000 -0.16827 -0.16574 -2.75341 D22 -2.61340 -0.00158 0.00000 -0.13002 -0.13140 -2.74480 D23 -0.40813 -0.00172 0.00000 -0.13609 -0.13615 -0.54429 D24 1.55919 -0.00061 0.00000 -0.11419 -0.11365 1.44554 D25 1.71905 -0.00212 0.00000 -0.15354 -0.15532 1.56373 D26 -2.35886 -0.00226 0.00000 -0.15961 -0.16008 -2.51894 D27 -0.39154 -0.00115 0.00000 -0.13770 -0.13758 -0.52911 D28 -0.42480 0.00315 0.00000 0.20512 0.20524 -0.21956 D29 2.84467 0.00266 0.00000 0.16497 0.16876 3.01343 D30 2.68716 0.00333 0.00000 0.21215 0.20969 2.89685 D31 -0.32655 0.00284 0.00000 0.17200 0.17320 -0.15335 D32 0.16224 -0.00011 0.00000 0.01564 0.01091 0.17315 D33 -1.96805 0.00001 0.00000 0.04776 0.04161 -1.92645 D34 2.20480 0.00034 0.00000 0.00450 -0.00336 2.20145 D35 0.01704 -0.00128 0.00000 -0.14467 -0.13319 -0.11614 D36 -2.11325 -0.00117 0.00000 -0.11256 -0.10249 -2.21574 D37 2.05960 -0.00083 0.00000 -0.15581 -0.14745 1.91216 D38 -1.44120 -0.00123 0.00000 -0.08001 -0.07690 -1.51810 D39 2.71169 -0.00112 0.00000 -0.04789 -0.04620 2.66549 D40 0.60136 -0.00078 0.00000 -0.09115 -0.09116 0.51020 D41 1.80012 -0.00065 0.00000 -0.07268 -0.07036 1.72976 D42 -0.33018 -0.00054 0.00000 -0.04057 -0.03966 -0.36984 D43 -2.44051 -0.00020 0.00000 -0.08383 -0.08462 -2.52513 Item Value Threshold Converged? Maximum Force 0.007704 0.000450 NO RMS Force 0.002427 0.000300 NO Maximum Displacement 0.530442 0.001800 NO RMS Displacement 0.132426 0.001200 NO Predicted change in Energy=-1.611325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087163 -0.523435 1.835784 2 6 0 -1.323519 2.309308 0.379067 3 6 0 -1.753140 1.028421 -0.101865 4 6 0 -2.163709 -0.135060 0.537065 5 1 0 -1.839091 0.098561 2.697318 6 1 0 -0.907497 2.829570 -0.534748 7 1 0 -1.729936 0.956316 -1.210031 8 1 0 -2.553012 -0.905754 -0.168390 9 6 0 -0.294186 1.515811 2.527740 10 6 0 -0.239903 2.472081 1.493822 11 1 0 -0.946891 1.700609 3.388230 12 1 0 0.359485 0.641310 2.556567 13 1 0 0.726823 2.490802 0.925299 14 1 0 -0.446452 3.498138 1.908858 15 1 0 -2.292938 -1.568473 2.105916 16 1 0 -2.171894 2.928176 0.777404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.275608 0.000000 3 C 2.504858 1.434065 0.000000 4 C 1.357706 2.589560 1.389420 0.000000 5 H 1.091173 3.244611 2.950840 2.196963 0.000000 6 H 4.272432 1.130843 2.036330 3.393507 4.332727 7 H 3.405035 2.126263 1.110751 2.105138 4.001878 8 H 2.092821 3.485397 2.094100 1.114986 3.119394 9 C 2.802159 2.511167 3.046460 3.191125 2.103351 10 C 3.535876 1.563136 2.630638 3.378402 3.104738 11 H 2.942223 3.093125 3.644535 3.602703 1.959575 12 H 2.803969 3.218109 3.417646 3.323800 2.268947 13 H 4.222928 2.129603 3.056769 3.924418 3.930239 14 H 4.343998 2.126693 3.442375 4.246283 3.757424 15 H 1.098827 4.354190 3.451020 2.129006 1.826126 16 H 3.611227 1.123125 2.134839 3.072661 3.435629 6 7 8 9 10 6 H 0.000000 7 H 2.154413 0.000000 8 H 4.098120 2.286870 0.000000 9 C 3.388354 4.042937 4.270292 0.000000 10 C 2.165311 3.439267 4.418506 1.409392 0.000000 11 H 4.082384 4.723466 4.692792 1.095726 2.164205 12 H 3.993739 4.318816 4.278019 1.092185 2.200095 13 H 2.217544 3.598603 4.846656 2.135622 1.121663 14 H 2.575025 4.223228 5.305358 2.082263 1.125926 15 H 5.313694 4.205596 2.383129 3.699427 4.573368 16 H 1.824875 2.834335 3.967216 2.929887 2.110418 11 12 13 14 15 11 H 0.000000 12 H 1.876271 0.000000 13 H 3.080868 2.493310 0.000000 14 H 2.381195 3.038178 1.832672 0.000000 15 H 3.760727 3.481606 5.195241 5.396192 0.000000 16 H 3.134320 3.847474 2.935256 2.140606 4.690357 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 -1.712306 -0.977919 0.163844 2 6 0 0.834704 1.078606 0.278078 3 6 0 -0.536476 1.215655 -0.118940 4 6 0 -1.627376 0.356462 -0.071904 5 1 0 -0.929204 -1.630770 0.552685 6 1 0 1.348349 1.985258 -0.161190 7 1 0 -0.754833 2.205565 -0.572996 8 1 0 -2.585186 0.852003 -0.355160 9 6 0 1.043127 -1.389234 -0.136991 10 6 0 1.712511 -0.148972 -0.129233 11 1 0 0.986305 -1.967789 0.791804 12 1 0 0.660344 -1.846599 -1.051957 13 1 0 2.149684 0.151944 -1.117391 14 1 0 2.525594 -0.156587 0.649580 15 1 0 -2.653025 -1.508887 -0.037504 16 1 0 0.966861 1.108270 1.393007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0881702 3.0501439 2.0305156 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8485462039 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 -0.012203 -0.002545 -0.016271 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.156951370294 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0073 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 0.000498517 0.007584337 0.005896467 2 6 -0.012161118 -0.000168611 -0.014420347 3 6 0.001204717 0.000117799 0.002052187 4 6 0.001188082 -0.001633562 -0.004712786 5 1 -0.006141047 0.002781522 -0.000684365 6 1 -0.000939401 0.007085357 0.003642487 7 1 0.000961865 -0.001756116 0.001414900 8 1 0.002397815 -0.000494932 0.000711053 9 6 -0.000725714 -0.012000110 0.005326188 10 6 0.006904423 0.002479605 -0.003450473 11 1 0.002190074 -0.000270022 0.001980059 12 1 0.000370321 0.000454796 -0.000491409 13 1 0.003058898 -0.001993999 0.003165553 14 1 0.002794208 0.002350782 -0.001073527 15 1 0.002122449 -0.001004361 -0.000972479 16 1 -0.003724089 -0.003532485 0.001616494 ------------------------------------------------------------------- Cartesian Forces: Max 0.014420347 RMS 0.004388462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014741554 RMS 0.002885202 Search for a saddle point. Step number 32 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 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01335 -0.00559 -0.00415 0.00819 0.01042 Eigenvalues --- 0.01649 0.01716 0.01822 0.02167 0.02417 Eigenvalues --- 0.02897 0.02990 0.03383 0.03538 0.04649 Eigenvalues --- 0.05019 0.05251 0.05611 0.05910 0.06281 Eigenvalues --- 0.06639 0.08072 0.08468 0.09195 0.10531 Eigenvalues --- 0.11528 0.12286 0.16245 0.31312 0.34241 Eigenvalues --- 0.37516 0.38492 0.38665 0.38878 0.39629 Eigenvalues --- 0.40265 0.40865 0.42386 0.43736 0.47491 Eigenvalues --- 0.53996 0.63668 Eigenvectors required to have negative eigenvalues: R3 D30 D28 D10 R12 1 -0.43853 0.25259 0.23946 -0.21409 -0.20958 D31 D12 D11 D29 D3 1 0.20778 -0.20180 -0.19882 0.19465 -0.18363 RFO step: Lambda0=5.982012749D-03 Lambda=-1.87742368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.10153727 RMS(Int)= 0.01420027 Iteration 2 RMS(Cart)= 0.01720271 RMS(Int)= 0.00286454 Iteration 3 RMS(Cart)= 0.00021071 RMS(Int)= 0.00285928 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00285928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56569 0.00164 0.00000 -0.00503 -0.00361 2.56208 R2 2.06202 -0.00158 0.00000 0.00930 0.01652 2.07853 R3 5.29531 -0.00560 0.00000 0.09624 0.09185 5.38716 R4 2.07648 0.00032 0.00000 0.00188 0.00188 2.07836 R5 2.70999 0.00057 0.00000 -0.03070 -0.03286 2.67713 R6 2.13698 -0.00003 0.00000 -0.01257 -0.01257 2.12441 R7 2.95390 0.01474 0.00000 0.05032 0.04990 3.00380 R8 2.12240 0.00144 0.00000 0.00087 0.00087 2.12327 R9 2.62562 -0.00047 0.00000 0.01611 0.01595 2.64157 R10 2.09902 -0.00128 0.00000 -0.00421 -0.00421 2.09481 R11 2.10702 -0.00094 0.00000 -0.00309 -0.00309 2.10393 R12 3.97476 0.00046 0.00000 0.11230 0.11535 4.09011 R13 2.66337 0.00903 0.00000 0.02337 0.02337 2.68674 R14 2.07062 0.00020 0.00000 -0.00134 -0.00134 2.06928 R15 2.06393 -0.00016 0.00000 -0.00217 -0.00217 2.06177 R16 2.11964 0.00100 0.00000 0.00123 0.00123 2.12087 R17 2.12769 0.00123 0.00000 0.00068 0.00068 2.12837 A1 2.22057 -0.00101 0.00000 -0.02112 -0.02244 2.19813 A2 1.63495 0.00106 0.00000 0.00391 -0.00065 1.63430 A3 2.09053 0.00002 0.00000 -0.00429 -0.00350 2.08703 A4 1.97208 0.00098 0.00000 0.02529 0.02554 1.99762 A5 2.42073 -0.00365 0.00000 -0.02094 -0.01849 2.40224 A6 1.82362 0.00609 0.00000 0.10171 0.10261 1.92622 A7 2.14106 -0.00721 0.00000 -0.03078 -0.03706 2.10400 A8 1.96580 -0.00035 0.00000 0.01224 0.01144 1.97724 A9 1.84767 -0.00230 0.00000 -0.11116 -0.10818 1.73948 A10 1.88703 -0.00143 0.00000 0.01138 0.00823 1.89525 A11 1.78578 0.00513 0.00000 0.01080 0.01358 1.79937 A12 2.32163 0.00158 0.00000 -0.04689 -0.05600 2.26563 A13 1.96742 0.00067 0.00000 0.04391 0.04843 2.01585 A14 1.99391 -0.00225 0.00000 0.00294 0.00750 2.00141 A15 2.29528 0.00098 0.00000 -0.02165 -0.02745 2.26784 A16 2.01216 -0.00106 0.00000 0.01195 0.01496 2.02712 A17 1.97255 0.00011 0.00000 0.00939 0.01213 1.98468 A18 1.91481 -0.00064 0.00000 -0.05379 -0.05430 1.86050 A19 1.50626 0.00174 0.00000 0.01780 0.01529 1.52155 A20 1.37635 -0.00093 0.00000 -0.01096 -0.00853 1.36781 A21 2.14672 -0.00339 0.00000 -0.12091 -0.12474 2.02198 A22 1.17320 -0.00036 0.00000 -0.00528 0.00069 1.17389 A23 1.46858 0.00327 0.00000 0.06764 0.06685 1.53543 A24 2.07672 0.00022 0.00000 0.00139 0.00084 2.07756 A25 2.14073 0.00048 0.00000 0.01260 0.01251 2.15325 A26 2.06102 -0.00073 0.00000 -0.00919 -0.00973 2.05130 A27 2.01065 0.00077 0.00000 0.00923 0.00193 2.01258 A28 1.81084 0.00133 0.00000 -0.01290 -0.00835 1.80249 A29 1.80350 0.00078 0.00000 0.04089 0.04170 1.84520 A30 2.00022 -0.00127 0.00000 0.00454 0.00440 2.00462 A31 1.91860 -0.00114 0.00000 -0.03330 -0.02997 1.88863 A32 1.90682 -0.00020 0.00000 -0.00388 -0.00522 1.90160 D1 0.21588 0.00269 0.00000 -0.00663 -0.00534 0.21053 D2 -3.01876 0.00300 0.00000 -0.01024 -0.00944 -3.02820 D3 -0.23123 -0.00573 0.00000 -0.07121 -0.06971 -0.30093 D4 2.81733 -0.00541 0.00000 -0.07482 -0.07380 2.74353 D5 -2.93122 -0.00079 0.00000 -0.03380 -0.03225 -2.96348 D6 0.11733 -0.00048 0.00000 -0.03741 -0.03635 0.08098 D7 0.22754 0.00289 0.00000 0.16993 0.17269 0.40023 D8 2.31352 0.00370 0.00000 0.17118 0.17232 2.48584 D9 -1.88264 0.00265 0.00000 0.15902 0.15975 -1.72289 D10 2.77232 -0.00137 0.00000 0.13069 0.13232 2.90464 D11 -1.42488 -0.00056 0.00000 0.13194 0.13195 -1.29293 D12 0.66213 -0.00160 0.00000 0.11978 0.11938 0.78152 D13 2.94987 -0.00022 0.00000 0.18034 0.17788 3.12775 D14 -0.16683 0.00005 0.00000 0.18254 0.18101 0.01418 D15 0.85422 0.00232 0.00000 0.26198 0.26152 1.11574 D16 -2.26248 0.00259 0.00000 0.26418 0.26465 -1.99783 D17 -1.28936 0.00156 0.00000 0.26119 0.26328 -1.02607 D18 1.87713 0.00183 0.00000 0.26339 0.26641 2.14354 D19 -0.66057 -0.00205 0.00000 -0.08719 -0.08260 -0.74317 D20 1.53994 -0.00216 0.00000 -0.08523 -0.08208 1.45786 D21 -2.75341 -0.00160 0.00000 -0.07896 -0.07526 -2.82867 D22 -2.74480 -0.00340 0.00000 -0.10598 -0.10484 -2.84965 D23 -0.54429 -0.00350 0.00000 -0.10402 -0.10432 -0.64861 D24 1.44554 -0.00294 0.00000 -0.09775 -0.09750 1.34804 D25 1.56373 -0.00307 0.00000 -0.08295 -0.08176 1.48197 D26 -2.51894 -0.00317 0.00000 -0.08098 -0.08124 -2.60018 D27 -0.52911 -0.00261 0.00000 -0.07471 -0.07441 -0.60353 D28 -0.21956 0.00113 0.00000 -0.11395 -0.11239 -0.33195 D29 3.01343 0.00087 0.00000 -0.11056 -0.10855 2.90488 D30 2.89685 0.00088 0.00000 -0.11575 -0.11503 2.78181 D31 -0.15335 0.00063 0.00000 -0.11235 -0.11120 -0.26455 D32 0.17315 0.00133 0.00000 -0.08477 -0.08665 0.08650 D33 -1.92645 -0.00009 0.00000 -0.07826 -0.08035 -2.00680 D34 2.20145 0.00201 0.00000 -0.05019 -0.05356 2.14789 D35 -0.11614 -0.00237 0.00000 -0.13526 -0.12849 -0.24463 D36 -2.21574 -0.00379 0.00000 -0.12875 -0.12219 -2.33793 D37 1.91216 -0.00169 0.00000 -0.10068 -0.09540 1.81676 D38 -1.51810 -0.00051 0.00000 -0.07475 -0.07312 -1.59122 D39 2.66549 -0.00192 0.00000 -0.06824 -0.06682 2.59867 D40 0.51020 0.00017 0.00000 -0.04017 -0.04003 0.47017 D41 1.72976 -0.00005 0.00000 -0.12814 -0.12803 1.60172 D42 -0.36984 -0.00147 0.00000 -0.12163 -0.12173 -0.49157 D43 -2.52513 0.00063 0.00000 -0.09356 -0.09494 -2.62007 Item Value Threshold Converged? Maximum Force 0.014742 0.000450 NO RMS Force 0.002885 0.000300 NO Maximum Displacement 0.505116 0.001800 NO RMS Displacement 0.112299 0.001200 NO Predicted change in Energy=-1.146535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170707 -0.459767 1.835469 2 6 0 -1.393580 2.280617 0.388241 3 6 0 -1.676915 0.993586 -0.131607 4 6 0 -2.160206 -0.146867 0.516317 5 1 0 -1.955388 0.230337 2.664446 6 1 0 -1.003021 2.953140 -0.423535 7 1 0 -1.462640 0.856941 -1.210607 8 1 0 -2.511664 -0.941943 -0.179297 9 6 0 -0.209112 1.498633 2.501551 10 6 0 -0.249236 2.479753 1.473350 11 1 0 -0.773545 1.671856 3.423761 12 1 0 0.395747 0.592486 2.443157 13 1 0 0.683710 2.552153 0.853702 14 1 0 -0.450811 3.480409 1.949351 15 1 0 -2.441476 -1.478383 2.149660 16 1 0 -2.284177 2.773431 0.864076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.195012 0.000000 3 C 2.495086 1.416676 0.000000 4 C 1.355794 2.548882 1.397859 0.000000 5 H 1.099913 3.114545 2.911702 2.190591 0.000000 6 H 4.256115 1.124189 2.092655 3.439831 4.225670 7 H 3.393178 2.141947 1.108525 2.115774 3.956194 8 H 2.099530 3.457904 2.108400 1.113349 3.125789 9 C 2.850764 2.545692 3.056639 3.233511 2.164392 10 C 3.530433 1.589541 2.612058 3.386274 3.064235 11 H 3.003090 3.157439 3.730519 3.699164 2.012782 12 H 2.839579 3.205333 3.329597 3.285155 2.389132 13 H 4.264180 2.146048 2.995416 3.935276 3.954044 14 H 4.300697 2.182975 3.466699 4.258256 3.652134 15 H 1.099823 4.281444 3.449545 2.125995 1.849597 16 H 3.377876 1.123587 2.127910 2.943543 3.133171 6 7 8 9 10 6 H 0.000000 7 H 2.285778 0.000000 8 H 4.184175 2.323798 0.000000 9 C 3.361846 3.970293 4.294776 0.000000 10 C 2.095342 3.362959 4.422422 1.421761 0.000000 11 H 4.061531 4.755661 4.778601 1.095017 2.175248 12 H 3.968269 4.107741 4.205326 1.091039 2.217726 13 H 2.153413 3.426651 4.846257 2.149986 1.122316 14 H 2.492697 4.229860 5.323105 2.071419 1.126287 15 H 5.322487 4.207523 2.390969 3.737633 4.574948 16 H 1.825267 2.941457 3.865796 2.934677 2.144399 11 12 13 14 15 11 H 0.000000 12 H 1.869189 0.000000 13 H 3.082810 2.539604 0.000000 14 H 2.355611 3.049689 1.830094 0.000000 15 H 3.785411 3.524836 5.262273 5.347194 0.000000 16 H 3.169773 3.798949 2.976143 2.244743 4.444703 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 -1.673864 -1.000820 0.225344 2 6 0 0.740866 1.087107 0.358533 3 6 0 -0.560233 1.192621 -0.191902 4 6 0 -1.644230 0.314691 -0.101349 5 1 0 -0.844657 -1.576392 0.662313 6 1 0 1.361854 1.978153 0.068339 7 1 0 -0.745738 2.094816 -0.808715 8 1 0 -2.610155 0.760559 -0.429582 9 6 0 1.117853 -1.361979 -0.224913 10 6 0 1.718980 -0.079843 -0.097716 11 1 0 1.114899 -2.035583 0.638401 12 1 0 0.694321 -1.736332 -1.158104 13 1 0 2.177433 0.321831 -1.040092 14 1 0 2.513365 -0.140959 0.698362 15 1 0 -2.601025 -1.574910 0.082504 16 1 0 0.743470 0.998158 1.478591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0904186 3.0183082 2.0525309 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8138413457 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.006283 0.004331 -0.016013 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.150078619910 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0070 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 -0.001354818 0.010702328 0.005473610 2 6 -0.005782030 0.010896828 -0.002014483 3 6 0.001184043 -0.004075467 -0.002239625 4 6 0.002219807 -0.003207511 -0.002685606 5 1 -0.005179843 -0.001567190 -0.004689241 6 1 -0.006330005 0.001933462 -0.005094097 7 1 0.000349765 0.000163681 0.001611224 8 1 0.002983645 -0.000375808 0.000670588 9 6 -0.002881807 0.000706897 -0.009828509 10 6 0.010619518 -0.010256895 0.018975513 11 1 0.001733259 -0.000417647 0.001325723 12 1 0.000637646 0.000668804 -0.001590414 13 1 0.001092333 -0.003639174 0.002672105 14 1 -0.001481248 0.001587165 -0.005839550 15 1 0.002565783 0.000745102 0.000484661 16 1 -0.000376048 -0.003864576 0.002768102 ------------------------------------------------------------------- Cartesian Forces: Max 0.018975513 RMS 0.005130723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011767372 RMS 0.002887953 Search for a saddle point. Step number 33 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 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01201 -0.00443 -0.00190 0.00821 0.01059 Eigenvalues --- 0.01638 0.01716 0.01813 0.02155 0.02404 Eigenvalues --- 0.02922 0.03075 0.03384 0.03539 0.04546 Eigenvalues --- 0.05008 0.05330 0.05617 0.05905 0.06218 Eigenvalues --- 0.06801 0.07915 0.08461 0.08841 0.10495 Eigenvalues --- 0.11560 0.12070 0.16190 0.30997 0.34244 Eigenvalues --- 0.37525 0.38539 0.38666 0.38878 0.39636 Eigenvalues --- 0.40245 0.40853 0.42387 0.43649 0.47505 Eigenvalues --- 0.53732 0.62847 Eigenvectors required to have negative eigenvalues: R3 D3 D30 D28 D4 1 -0.47261 -0.24840 0.22499 0.20812 -0.19820 D31 D19 R12 D21 D25 1 0.17714 -0.17616 -0.17368 -0.17059 -0.16492 RFO step: Lambda0=1.036347868D-02 Lambda=-1.24738223D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.05879779 RMS(Int)= 0.00311439 Iteration 2 RMS(Cart)= 0.00320996 RMS(Int)= 0.00145503 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00145501 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56208 -0.00132 0.00000 -0.01246 -0.01264 2.54943 R2 2.07853 -0.00567 0.00000 -0.03030 -0.02682 2.05171 R3 5.38716 -0.00580 0.00000 0.22501 0.22061 5.60778 R4 2.07836 -0.00118 0.00000 -0.00084 -0.00084 2.07752 R5 2.67713 0.00386 0.00000 -0.02675 -0.02757 2.64956 R6 2.12441 0.00264 0.00000 0.00180 0.00180 2.12621 R7 3.00380 0.01177 0.00000 0.08305 0.08262 3.08641 R8 2.12327 -0.00022 0.00000 -0.00407 -0.00407 2.11920 R9 2.64157 -0.00173 0.00000 0.01467 0.01388 2.65545 R10 2.09481 -0.00152 0.00000 -0.00121 -0.00121 2.09359 R11 2.10393 -0.00109 0.00000 -0.00192 -0.00192 2.10201 R12 4.09011 0.00138 0.00000 0.09229 0.09762 4.18773 R13 2.68674 -0.01077 0.00000 -0.03851 -0.03800 2.64874 R14 2.06928 0.00016 0.00000 0.00177 0.00177 2.07105 R15 2.06177 -0.00012 0.00000 0.00192 0.00192 2.06369 R16 2.12087 -0.00080 0.00000 -0.00360 -0.00360 2.11727 R17 2.12837 -0.00079 0.00000 -0.00238 -0.00238 2.12599 A1 2.19813 -0.00182 0.00000 -0.02164 -0.02311 2.17503 A2 1.63430 0.00068 0.00000 -0.00487 -0.00694 1.62736 A3 2.08703 0.00084 0.00000 0.03418 0.03057 2.11760 A4 1.99762 0.00094 0.00000 -0.01299 -0.00789 1.98973 A5 2.40224 -0.00425 0.00000 0.05163 0.04639 2.44863 A6 1.92622 -0.00306 0.00000 -0.03644 -0.03622 1.89001 A7 2.10400 -0.00692 0.00000 0.00450 0.00346 2.10747 A8 1.97724 0.00213 0.00000 0.02427 0.02448 2.00171 A9 1.73948 0.00790 0.00000 0.03821 0.03930 1.77879 A10 1.89525 -0.00075 0.00000 0.01169 0.01213 1.90738 A11 1.79937 0.00167 0.00000 -0.03940 -0.03945 1.75991 A12 2.26563 0.00074 0.00000 -0.00959 -0.01217 2.25346 A13 2.01585 -0.00060 0.00000 0.01950 0.02079 2.03664 A14 2.00141 -0.00014 0.00000 -0.00975 -0.00849 1.99292 A15 2.26784 -0.00125 0.00000 0.00727 0.00478 2.27262 A16 2.02712 0.00052 0.00000 0.00409 0.00517 2.03229 A17 1.98468 0.00075 0.00000 -0.01305 -0.01186 1.97282 A18 1.86050 0.00176 0.00000 -0.02336 -0.02222 1.83829 A19 1.52155 0.00017 0.00000 -0.03073 -0.03075 1.49080 A20 1.36781 -0.00132 0.00000 0.00539 0.00487 1.37268 A21 2.02198 -0.00192 0.00000 -0.00284 -0.00375 2.01822 A22 1.17389 0.00027 0.00000 0.01281 0.01353 1.18742 A23 1.53543 0.00206 0.00000 -0.04996 -0.05038 1.48505 A24 2.07756 -0.00003 0.00000 0.02037 0.01937 2.09693 A25 2.15325 0.00010 0.00000 -0.00469 -0.00458 2.14866 A26 2.05130 -0.00010 0.00000 -0.01343 -0.01370 2.03759 A27 2.01258 0.00143 0.00000 0.00066 -0.00038 2.01220 A28 1.80249 0.00179 0.00000 -0.03097 -0.03016 1.77233 A29 1.84520 -0.00409 0.00000 -0.02123 -0.02119 1.82401 A30 2.00462 -0.00263 0.00000 0.01969 0.01967 2.02429 A31 1.88863 0.00293 0.00000 0.02378 0.02392 1.91255 A32 1.90160 0.00026 0.00000 0.00334 0.00225 1.90384 D1 0.21053 0.00175 0.00000 0.01007 0.00823 0.21876 D2 -3.02820 0.00222 0.00000 -0.01370 -0.01595 -3.04415 D3 -0.30093 -0.00513 0.00000 0.11486 0.11518 -0.18575 D4 2.74353 -0.00467 0.00000 0.09109 0.09100 2.83453 D5 -2.96348 0.00007 0.00000 -0.00757 -0.00586 -2.96933 D6 0.08098 0.00054 0.00000 -0.03135 -0.03004 0.05094 D7 0.40023 0.00314 0.00000 -0.05087 -0.05184 0.34839 D8 2.48584 0.00335 0.00000 -0.04177 -0.04259 2.44326 D9 -1.72289 0.00343 0.00000 -0.04853 -0.04949 -1.77238 D10 2.90464 -0.00048 0.00000 0.09606 0.09769 3.00233 D11 -1.29293 -0.00026 0.00000 0.10516 0.10694 -1.18599 D12 0.78152 -0.00019 0.00000 0.09840 0.10004 0.88156 D13 3.12775 0.00347 0.00000 0.13415 0.13351 -3.02192 D14 0.01418 0.00346 0.00000 0.12651 0.12614 0.14032 D15 1.11574 0.00010 0.00000 0.10962 0.10832 1.22406 D16 -1.99783 0.00009 0.00000 0.10198 0.10094 -1.89689 D17 -1.02607 0.00174 0.00000 0.13953 0.13920 -0.88687 D18 2.14354 0.00172 0.00000 0.13189 0.13182 2.27537 D19 -0.74317 -0.00153 0.00000 -0.02458 -0.02435 -0.76752 D20 1.45786 -0.00263 0.00000 -0.02249 -0.02217 1.43569 D21 -2.82867 -0.00318 0.00000 -0.03988 -0.03920 -2.86786 D22 -2.84965 -0.00003 0.00000 -0.01034 -0.01082 -2.86047 D23 -0.64861 -0.00113 0.00000 -0.00825 -0.00864 -0.65725 D24 1.34804 -0.00168 0.00000 -0.02564 -0.02567 1.32237 D25 1.48197 -0.00221 0.00000 -0.02406 -0.02424 1.45773 D26 -2.60018 -0.00331 0.00000 -0.02197 -0.02206 -2.62224 D27 -0.60353 -0.00386 0.00000 -0.03936 -0.03909 -0.64262 D28 -0.33195 0.00226 0.00000 -0.17037 -0.17089 -0.50283 D29 2.90488 0.00182 0.00000 -0.14780 -0.14810 2.75678 D30 2.78181 0.00227 0.00000 -0.16240 -0.16327 2.61854 D31 -0.26455 0.00182 0.00000 -0.13983 -0.14048 -0.40503 D32 0.08650 0.00181 0.00000 0.00556 0.00581 0.09231 D33 -2.00680 0.00035 0.00000 0.03143 0.03156 -1.97524 D34 2.14789 -0.00040 0.00000 -0.00408 -0.00437 2.14352 D35 -0.24463 0.00001 0.00000 0.07051 0.07109 -0.17354 D36 -2.33793 -0.00145 0.00000 0.09639 0.09684 -2.24109 D37 1.81676 -0.00220 0.00000 0.06088 0.06092 1.87767 D38 -1.59122 0.00058 0.00000 0.04887 0.04936 -1.54186 D39 2.59867 -0.00088 0.00000 0.07474 0.07511 2.67378 D40 0.47017 -0.00163 0.00000 0.03923 0.03918 0.50935 D41 1.60172 0.00135 0.00000 -0.00409 -0.00359 1.59814 D42 -0.49157 -0.00011 0.00000 0.02178 0.02216 -0.46941 D43 -2.62007 -0.00086 0.00000 -0.01373 -0.01376 -2.63383 Item Value Threshold Converged? Maximum Force 0.011767 0.000450 NO RMS Force 0.002888 0.000300 NO Maximum Displacement 0.233168 0.001800 NO RMS Displacement 0.060411 0.001200 NO Predicted change in Energy= 5.739651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184986 -0.503061 1.808491 2 6 0 -1.401913 2.261538 0.389089 3 6 0 -1.646663 0.981387 -0.127777 4 6 0 -2.204302 -0.140135 0.509265 5 1 0 -1.876561 0.142866 2.624848 6 1 0 -1.064740 2.924620 -0.455056 7 1 0 -1.349191 0.804401 -1.180198 8 1 0 -2.635051 -0.876646 -0.204385 9 6 0 -0.170894 1.554278 2.527439 10 6 0 -0.227573 2.503868 1.498024 11 1 0 -0.766049 1.692652 3.437251 12 1 0 0.448041 0.655971 2.476938 13 1 0 0.682287 2.578582 0.848489 14 1 0 -0.454123 3.516950 1.931640 15 1 0 -2.532466 -1.495268 2.130068 16 1 0 -2.278838 2.734381 0.903907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.204827 0.000000 3 C 2.498502 1.402084 0.000000 4 C 1.349103 2.535016 1.405203 0.000000 5 H 1.085719 3.116517 2.886678 2.159443 0.000000 6 H 4.257651 1.125141 2.054726 3.408994 4.228831 7 H 3.367532 2.142123 1.107883 2.116045 3.897964 8 H 2.096138 3.423601 2.105960 1.112335 3.101495 9 C 2.967507 2.566742 3.091322 3.328485 2.216049 10 C 3.601316 1.633259 2.641021 3.446136 3.092446 11 H 3.080162 3.165320 3.740428 3.741763 2.072456 12 H 2.953474 3.218585 3.358306 3.397124 2.385148 13 H 4.317336 2.157651 2.987999 3.979811 3.954221 14 H 4.378532 2.203141 3.477417 4.296574 3.726702 15 H 1.099377 4.292173 3.466458 2.138009 1.832622 16 H 3.362754 1.121435 2.130025 2.902437 3.136784 6 7 8 9 10 6 H 0.000000 7 H 2.258776 0.000000 8 H 4.120478 2.330572 0.000000 9 C 3.401775 3.961978 4.409572 0.000000 10 C 2.166195 3.364385 4.485758 1.401652 0.000000 11 H 4.093533 4.738130 4.832803 1.095954 2.169938 12 H 4.003981 4.077587 4.363928 1.092057 2.197601 13 H 2.207051 3.374936 4.904272 2.143826 1.120412 14 H 2.533777 4.224051 5.350022 2.070573 1.125026 15 H 5.326584 4.200771 2.417207 3.877455 4.658873 16 H 1.832213 2.988739 3.794038 2.910657 2.147976 11 12 13 14 15 11 H 0.000000 12 H 1.863042 0.000000 13 H 3.095842 2.530445 0.000000 14 H 2.385838 3.049008 1.828983 0.000000 15 H 3.871924 3.692096 5.345404 5.429661 0.000000 16 H 3.129147 3.772279 2.965739 2.235673 4.411092 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 -1.695222 -1.037912 0.194704 2 6 0 0.681942 1.104859 0.363645 3 6 0 -0.590231 1.163717 -0.222830 4 6 0 -1.675804 0.283677 -0.075673 5 1 0 -0.838218 -1.610277 0.536361 6 1 0 1.233553 2.051106 0.106188 7 1 0 -0.779717 2.006159 -0.916940 8 1 0 -2.653162 0.752665 -0.324891 9 6 0 1.228972 -1.335619 -0.213411 10 6 0 1.754811 -0.042958 -0.082454 11 1 0 1.192843 -2.005507 0.653226 12 1 0 0.839439 -1.728599 -1.154909 13 1 0 2.190385 0.406262 -1.011862 14 1 0 2.532606 -0.032865 0.730329 15 1 0 -2.623285 -1.622728 0.121770 16 1 0 0.678744 0.969208 1.476840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1257101 2.9050269 2.0028090 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3647662027 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.000133 0.004273 -0.014895 Ang= 1.78 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) = 0.151112496817 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007058777 0.006650227 -0.002292057 2 6 -0.010476529 0.010795268 -0.007792622 3 6 0.002412399 -0.001774969 0.000084693 4 6 0.000234119 -0.013446144 -0.000438848 5 1 0.000709837 0.003879996 0.004065342 6 1 -0.001381501 0.004346777 0.001985826 7 1 0.000710943 0.000338233 0.001326577 8 1 0.002251905 -0.001477356 -0.000009803 9 6 -0.001401414 -0.000585203 -0.005650281 10 6 0.013388065 -0.001673848 0.012704267 11 1 0.001476753 0.000159209 0.000600953 12 1 0.000043342 -0.000281859 -0.001553295 13 1 0.000805682 -0.003877764 0.001712640 14 1 -0.003266687 0.000687505 -0.006258383 15 1 0.001272281 0.000191104 -0.001833848 16 1 0.000279582 -0.003931176 0.003348840 ------------------------------------------------------------------- Cartesian Forces: Max 0.013446144 RMS 0.004843906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008326005 RMS 0.002415857 Search for a saddle point. Step number 34 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 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01364 -0.00350 -0.00259 0.00817 0.01081 Eigenvalues --- 0.01645 0.01730 0.01805 0.02173 0.02431 Eigenvalues --- 0.02919 0.03060 0.03343 0.03551 0.04778 Eigenvalues --- 0.05129 0.05348 0.05648 0.05756 0.06192 Eigenvalues --- 0.06702 0.07839 0.08407 0.09126 0.10466 Eigenvalues --- 0.11529 0.12083 0.16224 0.30923 0.34272 Eigenvalues --- 0.37528 0.38596 0.38668 0.38879 0.39603 Eigenvalues --- 0.40238 0.40834 0.42386 0.43638 0.47652 Eigenvalues --- 0.53953 0.63042 Eigenvectors required to have negative eigenvalues: R3 D30 D3 D28 R12 1 0.49884 -0.22747 0.21670 -0.20975 0.20917 D31 D10 D4 D12 D29 1 -0.19348 0.18545 0.17959 0.17904 -0.17576 RFO step: Lambda0=3.872055792D-03 Lambda=-1.51108447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.05090029 RMS(Int)= 0.00204371 Iteration 2 RMS(Cart)= 0.00211017 RMS(Int)= 0.00086228 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00086228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54943 -0.00359 0.00000 -0.02229 -0.02198 2.52745 R2 2.05171 0.00394 0.00000 0.01844 0.02017 2.07189 R3 5.60778 -0.00011 0.00000 0.19871 0.19685 5.80463 R4 2.07752 -0.00111 0.00000 -0.00345 -0.00345 2.07407 R5 2.64956 0.00738 0.00000 -0.00252 -0.00277 2.64678 R6 2.12621 0.00066 0.00000 -0.00782 -0.00782 2.11839 R7 3.08641 0.00833 0.00000 0.11753 0.11714 3.20356 R8 2.11920 -0.00034 0.00000 -0.01068 -0.01068 2.10853 R9 2.65545 0.00502 0.00000 0.02774 0.02772 2.68317 R10 2.09359 -0.00112 0.00000 0.00013 0.00013 2.09373 R11 2.10201 0.00011 0.00000 -0.00284 -0.00284 2.09917 R12 4.18773 -0.00050 0.00000 0.07196 0.07404 4.26177 R13 2.64874 -0.00524 0.00000 -0.03466 -0.03486 2.61388 R14 2.07105 -0.00028 0.00000 0.00190 0.00190 2.07296 R15 2.06369 0.00033 0.00000 0.00365 0.00365 2.06734 R16 2.11727 -0.00060 0.00000 -0.00649 -0.00649 2.11078 R17 2.12599 -0.00114 0.00000 -0.00800 -0.00800 2.11799 A1 2.17503 0.00070 0.00000 -0.02710 -0.02804 2.14698 A2 1.62736 0.00194 0.00000 -0.00216 -0.00206 1.62530 A3 2.11760 -0.00157 0.00000 0.00503 0.00420 2.12180 A4 1.98973 0.00084 0.00000 0.02272 0.02438 2.01411 A5 2.44863 -0.00203 0.00000 0.02831 0.02610 2.47474 A6 1.89001 0.00345 0.00000 0.04829 0.04721 1.93722 A7 2.10747 -0.00651 0.00000 -0.04559 -0.04571 2.06175 A8 2.00171 0.00162 0.00000 0.02206 0.02029 2.02201 A9 1.77879 -0.00016 0.00000 -0.04238 -0.04187 1.73692 A10 1.90738 -0.00043 0.00000 0.02288 0.02141 1.92879 A11 1.75991 0.00191 0.00000 -0.00989 -0.00945 1.75046 A12 2.25346 0.00243 0.00000 0.02822 0.02564 2.27910 A13 2.03664 -0.00172 0.00000 -0.00603 -0.00475 2.03188 A14 1.99292 -0.00070 0.00000 -0.02205 -0.02078 1.97215 A15 2.27262 -0.00356 0.00000 -0.03891 -0.03967 2.23295 A16 2.03229 0.00133 0.00000 0.02969 0.03005 2.06234 A17 1.97282 0.00229 0.00000 0.00973 0.01017 1.98299 A18 1.83829 0.00184 0.00000 -0.00695 -0.00710 1.83119 A19 1.49080 0.00056 0.00000 -0.01822 -0.01811 1.47269 A20 1.37268 -0.00174 0.00000 -0.01747 -0.01727 1.35541 A21 2.01822 0.00028 0.00000 -0.00676 -0.00691 2.01131 A22 1.18742 -0.00089 0.00000 0.01229 0.01275 1.20017 A23 1.48505 0.00107 0.00000 -0.04517 -0.04553 1.43952 A24 2.09693 -0.00053 0.00000 0.00879 0.00895 2.10588 A25 2.14866 0.00034 0.00000 0.00570 0.00496 2.15362 A26 2.03759 0.00020 0.00000 -0.01455 -0.01488 2.02271 A27 2.01220 0.00053 0.00000 -0.01692 -0.01733 1.99488 A28 1.77233 0.00135 0.00000 -0.00518 -0.00426 1.76806 A29 1.82401 -0.00429 0.00000 -0.07467 -0.07394 1.75006 A30 2.02429 -0.00172 0.00000 0.00828 0.00701 2.03130 A31 1.91255 0.00322 0.00000 0.05779 0.05703 1.96958 A32 1.90384 0.00044 0.00000 0.01871 0.01671 1.92055 D1 0.21876 -0.00057 0.00000 -0.06599 -0.06660 0.15216 D2 -3.04415 0.00035 0.00000 -0.05900 -0.05905 -3.10319 D3 -0.18575 -0.00475 0.00000 0.01822 0.01674 -0.16901 D4 2.83453 -0.00383 0.00000 0.02521 0.02429 2.85882 D5 -2.96933 -0.00125 0.00000 -0.04721 -0.04751 -3.01684 D6 0.05094 -0.00034 0.00000 -0.04021 -0.03996 0.01099 D7 0.34839 0.00334 0.00000 -0.00025 -0.00140 0.34698 D8 2.44326 0.00305 0.00000 0.00350 0.00278 2.44604 D9 -1.77238 0.00346 0.00000 -0.00318 -0.00387 -1.77625 D10 3.00233 -0.00082 0.00000 0.07604 0.07598 3.07831 D11 -1.18599 -0.00111 0.00000 0.07979 0.08016 -1.10582 D12 0.88156 -0.00070 0.00000 0.07311 0.07351 0.95507 D13 -3.02192 -0.00010 0.00000 0.08432 0.08360 -2.93832 D14 0.14032 -0.00025 0.00000 0.07605 0.07505 0.21536 D15 1.22406 0.00160 0.00000 0.13154 0.13193 1.35600 D16 -1.89689 0.00145 0.00000 0.12327 0.12338 -1.77351 D17 -0.88687 0.00304 0.00000 0.16536 0.16660 -0.72027 D18 2.27537 0.00290 0.00000 0.15710 0.15805 2.43341 D19 -0.76752 -0.00110 0.00000 -0.05386 -0.05205 -0.81957 D20 1.43569 -0.00196 0.00000 -0.05740 -0.05655 1.37915 D21 -2.86786 -0.00242 0.00000 -0.06399 -0.06327 -2.93114 D22 -2.86047 -0.00166 0.00000 -0.05583 -0.05532 -2.91579 D23 -0.65725 -0.00251 0.00000 -0.05936 -0.05981 -0.71706 D24 1.32237 -0.00297 0.00000 -0.06596 -0.06654 1.25584 D25 1.45773 -0.00174 0.00000 -0.06461 -0.06345 1.39428 D26 -2.62224 -0.00259 0.00000 -0.06815 -0.06794 -2.69018 D27 -0.64262 -0.00305 0.00000 -0.07474 -0.07466 -0.71728 D28 -0.50283 0.00149 0.00000 -0.09971 -0.09966 -0.60249 D29 2.75678 0.00064 0.00000 -0.10777 -0.10823 2.64855 D30 2.61854 0.00162 0.00000 -0.09148 -0.09120 2.52734 D31 -0.40503 0.00077 0.00000 -0.09954 -0.09978 -0.50481 D32 0.09231 0.00205 0.00000 0.02874 0.02917 0.12148 D33 -1.97524 0.00115 0.00000 0.04292 0.04341 -1.93183 D34 2.14352 -0.00080 0.00000 -0.03640 -0.03697 2.10656 D35 -0.17354 -0.00069 0.00000 0.06683 0.06777 -0.10578 D36 -2.24109 -0.00159 0.00000 0.08101 0.08200 -2.15909 D37 1.87767 -0.00354 0.00000 0.00169 0.00163 1.87930 D38 -1.54186 0.00044 0.00000 0.05199 0.05244 -1.48943 D39 2.67378 -0.00046 0.00000 0.06617 0.06667 2.74045 D40 0.50935 -0.00241 0.00000 -0.01315 -0.01370 0.49565 D41 1.59814 0.00118 0.00000 0.00440 0.00474 1.60288 D42 -0.46941 0.00027 0.00000 0.01858 0.01898 -0.45043 D43 -2.63383 -0.00167 0.00000 -0.06074 -0.06139 -2.69523 Item Value Threshold Converged? Maximum Force 0.008326 0.000450 NO RMS Force 0.002416 0.000300 NO Maximum Displacement 0.211908 0.001800 NO RMS Displacement 0.050963 0.001200 NO Predicted change in Energy=-5.017844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220204 -0.531620 1.783580 2 6 0 -1.442832 2.263547 0.397411 3 6 0 -1.627294 0.966808 -0.098745 4 6 0 -2.232109 -0.172165 0.495372 5 1 0 -1.834409 0.114899 2.580609 6 1 0 -1.117485 2.962455 -0.416424 7 1 0 -1.237054 0.768273 -1.116515 8 1 0 -2.675985 -0.875396 -0.241102 9 6 0 -0.132935 1.594297 2.531222 10 6 0 -0.188768 2.523471 1.508099 11 1 0 -0.742408 1.719733 3.434622 12 1 0 0.469055 0.682057 2.483921 13 1 0 0.697905 2.569411 0.830354 14 1 0 -0.450676 3.552039 1.868137 15 1 0 -2.625267 -1.496457 2.114688 16 1 0 -2.302556 2.695031 0.962806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.215391 0.000000 3 C 2.477898 1.400617 0.000000 4 C 1.337471 2.562274 1.419872 0.000000 5 H 1.096395 3.088102 2.819146 2.142145 0.000000 6 H 4.273707 1.121004 2.084090 3.449580 4.195803 7 H 3.326689 2.137794 1.107953 2.114885 3.801639 8 H 2.103629 3.432394 2.124555 1.110835 3.106604 9 C 3.071675 2.591694 3.089268 3.416373 2.255232 10 C 3.679159 1.695249 2.659794 3.530909 3.107994 11 H 3.158863 3.164014 3.719489 3.799695 2.120682 12 H 3.032426 3.241905 3.338552 3.461258 2.374228 13 H 4.363530 2.205390 2.972896 4.026590 3.937084 14 H 4.451366 2.192629 3.454920 4.350596 3.773097 15 H 1.097551 4.299398 3.458744 2.128499 1.854456 16 H 3.330425 1.115785 2.137668 2.905903 3.081157 6 7 8 9 10 6 H 0.000000 7 H 2.306266 0.000000 8 H 4.145933 2.353406 0.000000 9 C 3.395558 3.899665 4.500253 0.000000 10 C 2.181516 3.326895 4.560510 1.383207 0.000000 11 H 4.063939 4.675768 4.897383 1.096961 2.159630 12 H 4.016133 3.985145 4.443275 1.093989 2.185352 13 H 2.237092 3.283057 4.939417 2.129341 1.116977 14 H 2.451828 4.156428 5.385450 2.091266 1.120792 15 H 5.344327 4.182919 2.436809 3.992240 4.739652 16 H 1.837984 3.028411 3.786396 2.894616 2.189721 11 12 13 14 15 11 H 0.000000 12 H 1.856945 0.000000 13 H 3.094942 2.519675 0.000000 14 H 2.428236 3.076019 1.833518 0.000000 15 H 3.953639 3.802247 5.405947 5.502449 0.000000 16 H 3.081419 3.748024 3.006009 2.232386 4.358847 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 -1.731929 -1.033854 0.197903 2 6 0 0.649795 1.117201 0.395625 3 6 0 -0.594302 1.121878 -0.247748 4 6 0 -1.720993 0.273071 -0.086099 5 1 0 -0.831040 -1.591371 0.480138 6 1 0 1.221335 2.055177 0.171591 7 1 0 -0.746084 1.899990 -1.021740 8 1 0 -2.687257 0.765438 -0.326645 9 6 0 1.299682 -1.318349 -0.206558 10 6 0 1.796645 -0.032734 -0.090433 11 1 0 1.245570 -1.978252 0.668040 12 1 0 0.899971 -1.727420 -1.139137 13 1 0 2.191144 0.433315 -1.025744 14 1 0 2.546412 0.071017 0.736163 15 1 0 -2.661943 -1.616574 0.186595 16 1 0 0.628507 0.925398 1.494595 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2033704 2.7762243 1.9625205 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8934732806 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002850 0.003019 -0.005555 Ang= 0.79 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) = 0.146974173674 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 -0.005445475 0.005587439 0.007365207 2 6 -0.017790116 -0.009778523 -0.014688236 3 6 0.003919003 0.010239171 -0.002908428 4 6 0.002375867 -0.003401109 -0.005584084 5 1 -0.001111077 -0.001632449 0.000699853 6 1 -0.001053707 0.001663089 0.001461729 7 1 0.001573962 0.000480627 0.001060639 8 1 0.001535932 -0.000175194 0.000090349 9 6 -0.002080801 -0.000732710 -0.000446629 10 6 0.017546208 0.003688930 0.013495510 11 1 0.001422904 0.000369933 0.000502952 12 1 -0.000100292 0.000332292 -0.001812338 13 1 -0.001092895 -0.003497219 -0.000766840 14 1 -0.002256482 0.000095469 -0.003238646 15 1 0.000984177 -0.000003714 0.000129820 16 1 0.001572792 -0.003236032 0.004639143 ------------------------------------------------------------------- Cartesian Forces: Max 0.017790116 RMS 0.005620283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014774509 RMS 0.002342403 Search for a saddle point. Step number 35 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 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01651 -0.00880 -0.00046 0.00822 0.01117 Eigenvalues --- 0.01651 0.01731 0.01820 0.02202 0.02416 Eigenvalues --- 0.02894 0.02974 0.03291 0.03516 0.04760 Eigenvalues --- 0.05198 0.05295 0.05701 0.05826 0.06119 Eigenvalues --- 0.06728 0.08030 0.08290 0.09141 0.10450 Eigenvalues --- 0.11502 0.12073 0.16255 0.30946 0.34132 Eigenvalues --- 0.37527 0.38586 0.38667 0.38877 0.39574 Eigenvalues --- 0.40240 0.40814 0.42388 0.43633 0.47649 Eigenvalues --- 0.53925 0.63098 Eigenvectors required to have negative eigenvalues: R3 D30 D31 D28 D29 1 0.41584 -0.25257 -0.24147 -0.23121 -0.22011 D3 D36 D4 R12 D18 1 0.21322 0.20860 0.20006 0.18809 0.16994 RFO step: Lambda0=1.243190029D-04 Lambda=-1.90704656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.07146782 RMS(Int)= 0.00391341 Iteration 2 RMS(Cart)= 0.00437923 RMS(Int)= 0.00166644 Iteration 3 RMS(Cart)= 0.00001648 RMS(Int)= 0.00166640 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00166640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52745 0.00622 0.00000 0.01294 0.01296 2.54042 R2 2.07189 -0.00071 0.00000 -0.00087 0.00209 2.07398 R3 5.80463 -0.00152 0.00000 -0.10178 -0.10418 5.70044 R4 2.07407 -0.00032 0.00000 0.00067 0.00067 2.07474 R5 2.64678 -0.00880 0.00000 -0.04078 -0.04075 2.60604 R6 2.11839 -0.00033 0.00000 -0.00487 -0.00487 2.11352 R7 3.20356 0.01477 0.00000 0.20004 0.19843 3.40198 R8 2.10853 -0.00011 0.00000 -0.01273 -0.01273 2.09580 R9 2.68317 0.00201 0.00000 -0.00145 -0.00214 2.68103 R10 2.09373 -0.00051 0.00000 -0.00427 -0.00427 2.08946 R11 2.09917 -0.00056 0.00000 -0.00228 -0.00228 2.09689 R12 4.26177 0.00125 0.00000 -0.04217 -0.03856 4.22321 R13 2.61388 -0.00199 0.00000 -0.03353 -0.03371 2.58017 R14 2.07296 -0.00033 0.00000 0.00196 0.00196 2.07491 R15 2.06734 -0.00025 0.00000 0.00188 0.00188 2.06921 R16 2.11078 -0.00055 0.00000 -0.00667 -0.00667 2.10411 R17 2.11799 -0.00043 0.00000 -0.00550 -0.00550 2.11249 A1 2.14698 0.00126 0.00000 0.02056 0.01887 2.16585 A2 1.62530 0.00039 0.00000 0.02731 0.02566 1.65095 A3 2.12180 -0.00009 0.00000 -0.01699 -0.01701 2.10479 A4 2.01411 -0.00116 0.00000 -0.00403 -0.00245 2.01165 A5 2.47474 -0.00111 0.00000 -0.03692 -0.03833 2.43641 A6 1.93722 0.00000 0.00000 -0.01006 -0.01349 1.92372 A7 2.06175 -0.00138 0.00000 -0.08288 -0.08596 1.97579 A8 2.02201 0.00220 0.00000 0.07551 0.07471 2.09671 A9 1.73692 -0.00041 0.00000 -0.01072 -0.01005 1.72687 A10 1.92879 0.00073 0.00000 0.03978 0.03811 1.96690 A11 1.75046 -0.00154 0.00000 -0.02142 -0.02002 1.73044 A12 2.27910 -0.00265 0.00000 -0.06747 -0.07083 2.20827 A13 2.03188 0.00038 0.00000 0.03055 0.03224 2.06412 A14 1.97215 0.00227 0.00000 0.03697 0.03863 2.01078 A15 2.23295 0.00042 0.00000 -0.01406 -0.01850 2.21445 A16 2.06234 -0.00001 0.00000 0.00367 0.00556 2.06790 A17 1.98299 -0.00031 0.00000 0.01318 0.01533 1.99832 A18 1.83119 -0.00032 0.00000 -0.01108 -0.01209 1.81909 A19 1.47269 0.00032 0.00000 0.02122 0.02049 1.49318 A20 1.35541 0.00020 0.00000 -0.00761 -0.00644 1.34896 A21 2.01131 -0.00060 0.00000 -0.03509 -0.03705 1.97426 A22 1.20017 -0.00024 0.00000 -0.00573 -0.00437 1.19579 A23 1.43952 0.00112 0.00000 0.04021 0.04078 1.48030 A24 2.10588 0.00017 0.00000 0.00317 0.00376 2.10964 A25 2.15362 -0.00064 0.00000 -0.00125 -0.00178 2.15184 A26 2.02271 0.00047 0.00000 -0.00179 -0.00188 2.02083 A27 1.99488 0.00005 0.00000 -0.01624 -0.02177 1.97310 A28 1.76806 -0.00166 0.00000 -0.01381 -0.01137 1.75669 A29 1.75006 -0.00089 0.00000 -0.04219 -0.03956 1.71051 A30 2.03130 0.00131 0.00000 0.03029 0.03117 2.06247 A31 1.96958 0.00017 0.00000 0.02205 0.02164 1.99122 A32 1.92055 0.00054 0.00000 0.00572 0.00371 1.92426 D1 0.15216 -0.00161 0.00000 -0.00821 -0.00949 0.14267 D2 -3.10319 -0.00052 0.00000 0.02498 0.02342 -3.07977 D3 -0.16901 -0.00313 0.00000 -0.09724 -0.09843 -0.26744 D4 2.85882 -0.00204 0.00000 -0.06405 -0.06551 2.79331 D5 -3.01684 -0.00104 0.00000 -0.02970 -0.02965 -3.04650 D6 0.01099 0.00005 0.00000 0.00349 0.00326 0.01425 D7 0.34698 0.00156 0.00000 0.05177 0.05070 0.39768 D8 2.44604 0.00180 0.00000 0.05991 0.05909 2.50513 D9 -1.77625 0.00216 0.00000 0.05340 0.05242 -1.72384 D10 3.07831 -0.00085 0.00000 -0.02948 -0.02942 3.04888 D11 -1.10582 -0.00062 0.00000 -0.02133 -0.02103 -1.12685 D12 0.95507 -0.00026 0.00000 -0.02785 -0.02771 0.92736 D13 -2.93832 -0.00019 0.00000 0.03936 0.03760 -2.90072 D14 0.21536 -0.00006 0.00000 0.03254 0.03138 0.24675 D15 1.35600 0.00126 0.00000 0.11550 0.11073 1.46673 D16 -1.77351 0.00139 0.00000 0.10868 0.10452 -1.66899 D17 -0.72027 0.00269 0.00000 0.14989 0.15076 -0.56951 D18 2.43341 0.00283 0.00000 0.14308 0.14454 2.57796 D19 -0.81957 -0.00323 0.00000 -0.15784 -0.15749 -0.97707 D20 1.37915 -0.00273 0.00000 -0.13936 -0.13931 1.23984 D21 -2.93114 -0.00289 0.00000 -0.14962 -0.14931 -3.08045 D22 -2.91579 -0.00223 0.00000 -0.09593 -0.09677 -3.01256 D23 -0.71706 -0.00174 0.00000 -0.07746 -0.07859 -0.79566 D24 1.25584 -0.00189 0.00000 -0.08772 -0.08859 1.16724 D25 1.39428 -0.00249 0.00000 -0.12922 -0.12893 1.26535 D26 -2.69018 -0.00199 0.00000 -0.11075 -0.11075 -2.80094 D27 -0.71728 -0.00215 0.00000 -0.12101 -0.12076 -0.83804 D28 -0.60249 0.00119 0.00000 0.02968 0.02822 -0.57427 D29 2.64855 0.00013 0.00000 -0.00182 -0.00314 2.64541 D30 2.52734 0.00105 0.00000 0.03631 0.03426 2.56160 D31 -0.50481 -0.00001 0.00000 0.00481 0.00290 -0.50191 D32 0.12148 -0.00059 0.00000 0.05706 0.05570 0.17718 D33 -1.93183 0.00060 0.00000 0.06542 0.06503 -1.86681 D34 2.10656 -0.00158 0.00000 0.00733 0.00542 2.11198 D35 -0.10578 -0.00137 0.00000 0.01355 0.01422 -0.09156 D36 -2.15909 -0.00017 0.00000 0.02190 0.02354 -2.13555 D37 1.87930 -0.00236 0.00000 -0.03618 -0.03606 1.84324 D38 -1.48943 -0.00083 0.00000 0.03741 0.03741 -1.45202 D39 2.74045 0.00037 0.00000 0.04576 0.04673 2.78717 D40 0.49565 -0.00182 0.00000 -0.01233 -0.01288 0.48278 D41 1.60288 -0.00069 0.00000 0.04049 0.03985 1.64273 D42 -0.45043 0.00051 0.00000 0.04884 0.04917 -0.40126 D43 -2.69523 -0.00168 0.00000 -0.00925 -0.01044 -2.70566 Item Value Threshold Converged? Maximum Force 0.014775 0.000450 NO RMS Force 0.002342 0.000300 NO Maximum Displacement 0.269669 0.001800 NO RMS Displacement 0.072725 0.001200 NO Predicted change in Energy=-1.017390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223284 -0.455669 1.778615 2 6 0 -1.542627 2.246704 0.401280 3 6 0 -1.602317 0.978220 -0.136474 4 6 0 -2.182021 -0.167941 0.466084 5 1 0 -1.916082 0.239127 2.570698 6 1 0 -1.260188 2.987945 -0.387180 7 1 0 -1.156006 0.810922 -1.134158 8 1 0 -2.571258 -0.918404 -0.252646 9 6 0 -0.122909 1.572474 2.536643 10 6 0 -0.148658 2.479518 1.516429 11 1 0 -0.722121 1.727422 3.443578 12 1 0 0.447393 0.638603 2.496335 13 1 0 0.696746 2.479771 0.791824 14 1 0 -0.381083 3.523930 1.840230 15 1 0 -2.621052 -1.417650 2.127573 16 1 0 -2.357556 2.611413 1.059205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.108563 0.000000 3 C 2.471681 1.379055 0.000000 4 C 1.344332 2.498707 1.418738 0.000000 5 H 1.097502 2.979297 2.823737 2.160053 0.000000 6 H 4.180514 1.118427 2.053996 3.396682 4.090873 7 H 3.350759 2.137409 1.105692 2.138143 3.825001 8 H 2.112162 3.391697 2.132961 1.109627 3.120962 9 C 3.016545 2.651407 3.112449 3.399441 2.234826 10 C 3.603906 1.800252 2.664415 3.499547 3.042142 11 H 3.129134 3.193503 3.762024 3.819579 2.098210 12 H 2.974067 3.306875 3.353854 3.418517 2.398151 13 H 4.256423 2.285090 2.898635 3.924766 3.874500 14 H 4.385739 2.247458 3.446652 4.331462 3.698613 15 H 1.097906 4.191728 3.450206 2.124868 1.854253 16 H 3.153184 1.109048 2.160406 2.847351 2.847324 6 7 8 9 10 6 H 0.000000 7 H 2.303966 0.000000 8 H 4.122689 2.402201 0.000000 9 C 3.441758 3.888706 4.469789 0.000000 10 C 2.262238 3.290072 4.532603 1.365368 0.000000 11 H 4.068555 4.688699 4.907318 1.097996 2.146721 12 H 4.092664 3.972539 4.369602 1.094981 2.168977 13 H 2.340488 3.150739 4.828909 2.130590 1.113445 14 H 2.453866 4.099744 5.376925 2.088019 1.117884 15 H 5.252162 4.213286 2.432522 3.917767 4.655550 16 H 1.854190 3.081612 3.771767 2.873302 2.259575 11 12 13 14 15 11 H 0.000000 12 H 1.857568 0.000000 13 H 3.100163 2.521395 0.000000 14 H 2.431969 3.072776 1.830611 0.000000 15 H 3.902472 3.712078 5.289792 5.433161 0.000000 16 H 3.023463 3.718207 3.068808 2.312820 4.176624 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 -1.628006 -1.081788 0.230455 2 6 0 0.526318 1.145650 0.476585 3 6 0 -0.630934 1.123086 -0.273117 4 6 0 -1.707266 0.208808 -0.137390 5 1 0 -0.712363 -1.561144 0.599677 6 1 0 1.069842 2.110447 0.319657 7 1 0 -0.753696 1.880157 -1.069565 8 1 0 -2.695148 0.612812 -0.440939 9 6 0 1.348837 -1.277874 -0.216203 10 6 0 1.786762 0.012493 -0.130162 11 1 0 1.351496 -1.933678 0.664427 12 1 0 0.938433 -1.713410 -1.133187 13 1 0 2.092005 0.527699 -1.068858 14 1 0 2.548154 0.183501 0.670277 15 1 0 -2.519461 -1.722505 0.216779 16 1 0 0.506471 0.833877 1.540724 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832895 2.8428074 2.0087907 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0909607226 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.001335 0.001697 -0.021552 Ang= -2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.138695517969 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007271592 0.004857337 -0.003826156 2 6 -0.018521356 -0.002261824 -0.027134395 3 6 -0.001509070 0.007771233 -0.000765677 4 6 0.000322648 -0.013584751 0.006938102 5 1 -0.001300881 -0.002061032 -0.001640073 6 1 0.001389786 0.005362541 0.006883222 7 1 0.001388671 -0.000463410 0.001475383 8 1 0.002131074 -0.000287119 0.000428833 9 6 -0.001230021 -0.002929680 0.001376138 10 6 0.029055215 0.013482290 0.019251405 11 1 0.001585862 0.000001063 0.000613790 12 1 -0.000901662 -0.000373492 -0.001407567 13 1 -0.004635660 -0.004693041 -0.002631737 14 1 -0.005530365 -0.000778142 -0.005102037 15 1 0.001118557 -0.000009214 0.000907968 16 1 0.003908794 -0.004032759 0.004632802 ------------------------------------------------------------------- Cartesian Forces: Max 0.029055215 RMS 0.008093927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018010747 RMS 0.002947223 Search for a saddle point. Step number 36 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 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01859 -0.00650 -0.00178 0.00928 0.01220 Eigenvalues --- 0.01675 0.01745 0.01836 0.02199 0.02402 Eigenvalues --- 0.02934 0.03078 0.03300 0.03549 0.04798 Eigenvalues --- 0.05176 0.05360 0.05650 0.05880 0.06086 Eigenvalues --- 0.06566 0.07842 0.08277 0.09381 0.10466 Eigenvalues --- 0.11515 0.12113 0.16147 0.30857 0.34180 Eigenvalues --- 0.37519 0.38553 0.38665 0.38874 0.39596 Eigenvalues --- 0.40244 0.40818 0.42387 0.43570 0.47510 Eigenvalues --- 0.53984 0.62941 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D36 1 0.36807 0.28656 0.28070 0.24382 0.22703 D31 D30 D16 D29 D39 1 -0.21339 -0.20125 0.18283 -0.17763 0.16731 RFO step: Lambda0=5.566460061D-03 Lambda=-2.07307678D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.10219387 RMS(Int)= 0.01039113 Iteration 2 RMS(Cart)= 0.00943349 RMS(Int)= 0.00650814 Iteration 3 RMS(Cart)= 0.00011713 RMS(Int)= 0.00650773 Iteration 4 RMS(Cart)= 0.00000248 RMS(Int)= 0.00650773 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00650773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54042 -0.00474 0.00000 -0.01277 -0.01138 2.52904 R2 2.07398 -0.00192 0.00000 0.03246 0.05319 2.12717 R3 5.70044 0.00279 0.00000 -0.14808 -0.17095 5.52949 R4 2.07474 -0.00011 0.00000 -0.00091 -0.00091 2.07384 R5 2.60604 0.00032 0.00000 0.03520 0.03131 2.63734 R6 2.11352 -0.00095 0.00000 -0.00497 -0.00497 2.10855 R7 3.40198 0.01801 0.00000 0.09377 0.09397 3.49596 R8 2.09580 -0.00145 0.00000 -0.00740 -0.00740 2.08840 R9 2.68103 0.00912 0.00000 0.00144 -0.00012 2.68091 R10 2.08946 -0.00070 0.00000 -0.00246 -0.00246 2.08700 R11 2.09689 -0.00083 0.00000 -0.00412 -0.00412 2.09278 R12 4.22321 0.00202 0.00000 -0.00696 0.01407 4.23728 R13 2.58017 0.00321 0.00000 -0.00806 -0.00669 2.57348 R14 2.07491 -0.00036 0.00000 -0.00037 -0.00037 2.07455 R15 2.06921 -0.00010 0.00000 -0.00047 -0.00047 2.06875 R16 2.10411 -0.00181 0.00000 -0.00533 -0.00533 2.09877 R17 2.11249 -0.00105 0.00000 -0.00820 -0.00820 2.10430 A1 2.16585 -0.00070 0.00000 -0.03379 -0.03318 2.13267 A2 1.65095 0.00225 0.00000 0.00497 -0.00428 1.64667 A3 2.10479 0.00015 0.00000 0.02175 0.00741 2.11220 A4 2.01165 0.00057 0.00000 0.01142 0.02591 2.03756 A5 2.43641 -0.00355 0.00000 -0.11848 -0.11951 2.31690 A6 1.92372 0.00637 0.00000 0.04246 0.04319 1.96692 A7 1.97579 -0.00249 0.00000 -0.07769 -0.07585 1.89995 A8 2.09671 0.00047 0.00000 0.00484 0.00230 2.09901 A9 1.72687 -0.00410 0.00000 0.01790 0.02167 1.74854 A10 1.96690 -0.00028 0.00000 -0.00395 -0.00429 1.96261 A11 1.73044 -0.00215 0.00000 0.00809 0.00369 1.73413 A12 2.20827 0.00049 0.00000 0.02047 0.01465 2.22293 A13 2.06412 -0.00010 0.00000 -0.01381 -0.01090 2.05322 A14 2.01078 -0.00039 0.00000 -0.00675 -0.00402 2.00676 A15 2.21445 -0.00089 0.00000 -0.04508 -0.04929 2.16516 A16 2.06790 0.00046 0.00000 0.01999 0.02184 2.08973 A17 1.99832 0.00047 0.00000 0.02682 0.02874 2.02706 A18 1.81909 0.00213 0.00000 0.01500 0.01836 1.83745 A19 1.49318 -0.00050 0.00000 0.02788 0.02123 1.51441 A20 1.34896 -0.00136 0.00000 -0.03710 -0.03429 1.31468 A21 1.97426 -0.00010 0.00000 -0.08016 -0.08587 1.88839 A22 1.19579 0.00026 0.00000 -0.02250 -0.01101 1.18479 A23 1.48030 0.00014 0.00000 0.10003 0.09475 1.57505 A24 2.10964 -0.00001 0.00000 -0.00319 -0.00708 2.10256 A25 2.15184 0.00011 0.00000 0.01070 0.01464 2.16648 A26 2.02083 -0.00009 0.00000 -0.00720 -0.00730 2.01353 A27 1.97310 -0.00269 0.00000 -0.01182 -0.01832 1.95479 A28 1.75669 -0.00168 0.00000 -0.02130 -0.01520 1.74149 A29 1.71051 -0.00207 0.00000 -0.04001 -0.04031 1.67020 A30 2.06247 0.00214 0.00000 -0.00414 -0.00468 2.05779 A31 1.99122 0.00261 0.00000 0.05506 0.05619 2.04741 A32 1.92426 0.00022 0.00000 0.00509 0.00300 1.92726 D1 0.14267 -0.00119 0.00000 0.00505 -0.00306 0.13961 D2 -3.07977 -0.00053 0.00000 0.03416 0.02225 -3.05752 D3 -0.26744 -0.00361 0.00000 -0.21520 -0.20949 -0.47693 D4 2.79331 -0.00295 0.00000 -0.18609 -0.18419 2.60912 D5 -3.04650 -0.00054 0.00000 -0.01099 0.00139 -3.04511 D6 0.01425 0.00012 0.00000 0.01812 0.02669 0.04094 D7 0.39768 0.00180 0.00000 0.17898 0.18016 0.57784 D8 2.50513 0.00179 0.00000 0.18352 0.17991 2.68504 D9 -1.72384 0.00213 0.00000 0.17541 0.17262 -1.55122 D10 3.04888 -0.00025 0.00000 -0.02728 -0.01502 3.03387 D11 -1.12685 -0.00026 0.00000 -0.02273 -0.01526 -1.14212 D12 0.92736 0.00008 0.00000 -0.03085 -0.02255 0.90481 D13 -2.90072 -0.00364 0.00000 0.00068 -0.00186 -2.90258 D14 0.24675 -0.00223 0.00000 0.02006 0.01897 0.26572 D15 1.46673 -0.00104 0.00000 -0.00370 -0.00956 1.45717 D16 -1.66899 0.00037 0.00000 0.01569 0.01127 -1.65771 D17 -0.56951 0.00375 0.00000 0.04851 0.04627 -0.52324 D18 2.57796 0.00516 0.00000 0.06790 0.06709 2.64505 D19 -0.97707 0.00079 0.00000 0.00994 0.01131 -0.96576 D20 1.23984 0.00077 0.00000 -0.01606 -0.01384 1.22600 D21 -3.08045 0.00007 0.00000 -0.02611 -0.02364 -3.10409 D22 -3.01256 -0.00331 0.00000 -0.01877 -0.01966 -3.03222 D23 -0.79566 -0.00333 0.00000 -0.04478 -0.04481 -0.84046 D24 1.16724 -0.00403 0.00000 -0.05483 -0.05461 1.11263 D25 1.26535 -0.00145 0.00000 -0.02115 -0.02173 1.24362 D26 -2.80094 -0.00147 0.00000 -0.04715 -0.04687 -2.84781 D27 -0.83804 -0.00217 0.00000 -0.05721 -0.05668 -0.89471 D28 -0.57427 0.00155 0.00000 0.16292 0.15932 -0.41495 D29 2.64541 0.00090 0.00000 0.13492 0.13496 2.78037 D30 2.56160 0.00018 0.00000 0.14402 0.13895 2.70054 D31 -0.50191 -0.00047 0.00000 0.11602 0.11459 -0.38732 D32 0.17718 -0.00019 0.00000 -0.04024 -0.04278 0.13440 D33 -1.86681 0.00270 0.00000 0.00155 -0.00443 -1.87123 D34 2.11198 -0.00289 0.00000 -0.06384 -0.07146 2.04052 D35 -0.09156 -0.00063 0.00000 -0.15179 -0.13677 -0.22832 D36 -2.13555 0.00225 0.00000 -0.11001 -0.09842 -2.23396 D37 1.84324 -0.00334 0.00000 -0.17539 -0.16545 1.67779 D38 -1.45202 -0.00089 0.00000 -0.08199 -0.07742 -1.52944 D39 2.78717 0.00199 0.00000 -0.04020 -0.03907 2.74811 D40 0.48278 -0.00360 0.00000 -0.10558 -0.10610 0.37668 D41 1.64273 -0.00046 0.00000 -0.07367 -0.07001 1.57272 D42 -0.40126 0.00243 0.00000 -0.03188 -0.03166 -0.43292 D43 -2.70566 -0.00316 0.00000 -0.09726 -0.09869 -2.80435 Item Value Threshold Converged? Maximum Force 0.018011 0.000450 NO RMS Force 0.002947 0.000300 NO Maximum Displacement 0.447033 0.001800 NO RMS Displacement 0.102928 0.001200 NO Predicted change in Energy=-9.103906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260827 -0.365483 1.784230 2 6 0 -1.594176 2.271910 0.406120 3 6 0 -1.595349 0.983668 -0.130717 4 6 0 -2.108609 -0.196984 0.465327 5 1 0 -2.112393 0.475686 2.517365 6 1 0 -1.356269 3.054399 -0.352901 7 1 0 -1.127953 0.840888 -1.121088 8 1 0 -2.342167 -1.030490 -0.225442 9 6 0 -0.113079 1.490572 2.494296 10 6 0 -0.134602 2.450617 1.528677 11 1 0 -0.643343 1.643578 3.443286 12 1 0 0.383127 0.520852 2.385367 13 1 0 0.682841 2.449982 0.776833 14 1 0 -0.367791 3.491512 1.848280 15 1 0 -2.578058 -1.331095 2.198120 16 1 0 -2.394376 2.586771 1.100283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.049500 0.000000 3 C 2.435178 1.395622 0.000000 4 C 1.338308 2.522614 1.418677 0.000000 5 H 1.125649 2.819986 2.745491 2.159482 0.000000 6 H 4.132935 1.115797 2.096295 3.436132 3.931909 7 H 3.343593 2.144190 1.104391 2.134380 3.786930 8 H 2.118404 3.444445 2.150242 1.107449 3.137572 9 C 2.926082 2.676680 3.056922 3.308580 2.242271 10 C 3.537876 1.849980 2.653170 3.469468 2.964711 11 H 3.066765 3.243958 3.757033 3.795117 2.092703 12 H 2.852622 3.300508 3.234076 3.226545 2.499417 13 H 4.196055 2.313859 2.857250 3.859490 3.839353 14 H 4.296987 2.251949 3.422369 4.306740 3.547748 15 H 1.097427 4.142575 3.427437 2.123478 1.892939 16 H 3.033385 1.105133 2.173418 2.869516 2.558186 6 7 8 9 10 6 H 0.000000 7 H 2.354118 0.000000 8 H 4.204112 2.403862 0.000000 9 C 3.478161 3.810914 4.326842 0.000000 10 C 2.323221 3.255646 4.479775 1.361826 0.000000 11 H 4.112142 4.659686 4.847289 1.097803 2.139125 12 H 4.116123 3.831581 4.080467 1.094735 2.173927 13 H 2.408233 3.077379 4.718995 2.122178 1.110623 14 H 2.452214 4.052259 5.352287 2.118012 1.113546 15 H 5.218528 4.223441 2.453500 3.758410 4.551920 16 H 1.846100 3.096195 3.852901 2.889505 2.304048 11 12 13 14 15 11 H 0.000000 12 H 1.852930 0.000000 13 H 3.085292 2.529576 0.000000 14 H 2.456590 3.110814 1.826639 0.000000 15 H 3.760617 3.497626 5.191345 5.316503 0.000000 16 H 3.073336 3.692423 3.097191 2.342029 4.072917 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 -1.582287 -1.032725 0.319611 2 6 0 0.524875 1.162326 0.522282 3 6 0 -0.614279 1.119044 -0.282838 4 6 0 -1.685885 0.192282 -0.209249 5 1 0 -0.660180 -1.373083 0.868211 6 1 0 1.087404 2.120622 0.421129 7 1 0 -0.700108 1.868123 -1.089804 8 1 0 -2.640457 0.512494 -0.670444 9 6 0 1.274287 -1.284634 -0.262184 10 6 0 1.776302 -0.023873 -0.148009 11 1 0 1.321932 -1.981568 0.584683 12 1 0 0.774094 -1.667860 -1.157387 13 1 0 2.060714 0.508698 -1.080190 14 1 0 2.534523 0.153955 0.647894 15 1 0 -2.417904 -1.742430 0.270541 16 1 0 0.481907 0.806523 1.567689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0215722 2.9169430 2.0797188 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4611521528 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004303 -0.002594 0.004206 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133071394153 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0062 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 -0.004566510 0.012065325 0.016401745 2 6 -0.022344657 -0.026359687 -0.034148394 3 6 -0.002023932 0.027644724 -0.002172811 4 6 0.001821239 -0.003279404 0.000831381 5 1 -0.004612007 -0.015979219 -0.010602742 6 1 0.003393434 0.001333106 0.007095533 7 1 0.001421464 0.000527269 0.000557783 8 1 0.002891583 0.000527966 0.000271214 9 6 -0.003624884 -0.000231686 0.003932041 10 6 0.031128262 0.010881049 0.016890477 11 1 0.000611299 -0.000810293 0.000963843 12 1 0.000232400 0.000765664 -0.001960350 13 1 -0.005012059 -0.004005164 -0.004643853 14 1 -0.004291094 -0.001358308 -0.001139924 15 1 0.001011493 0.001857761 0.002421702 16 1 0.003963968 -0.003579103 0.005302355 ------------------------------------------------------------------- Cartesian Forces: Max 0.034148394 RMS 0.010807485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023577040 RMS 0.004462271 Search for a saddle point. Step number 37 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 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01684 -0.00360 -0.00255 0.00929 0.01206 Eigenvalues --- 0.01673 0.01779 0.01839 0.02141 0.02387 Eigenvalues --- 0.02934 0.03193 0.03370 0.03531 0.04353 Eigenvalues --- 0.05113 0.05317 0.05588 0.05960 0.06252 Eigenvalues --- 0.06724 0.08139 0.08211 0.09753 0.10490 Eigenvalues --- 0.11570 0.12144 0.16061 0.31018 0.34866 Eigenvalues --- 0.37519 0.38437 0.38665 0.38869 0.39694 Eigenvalues --- 0.40250 0.40838 0.42394 0.43731 0.47159 Eigenvalues --- 0.53573 0.62513 Eigenvectors required to have negative eigenvalues: R7 D18 D17 R3 D16 1 -0.37496 -0.37189 -0.30265 -0.22332 -0.21670 D43 D36 R12 D39 D15 1 0.17441 -0.15865 -0.15700 -0.15410 -0.14745 RFO step: Lambda0=1.447739177D-02 Lambda=-1.43939993D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.05477837 RMS(Int)= 0.00616567 Iteration 2 RMS(Cart)= 0.00818132 RMS(Int)= 0.00110650 Iteration 3 RMS(Cart)= 0.00002305 RMS(Int)= 0.00110628 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00110628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52904 0.00786 0.00000 0.01896 0.01942 2.54845 R2 2.12717 -0.01634 0.00000 -0.02452 -0.02190 2.10527 R3 5.52949 -0.00239 0.00000 -0.26155 -0.26424 5.26525 R4 2.07384 -0.00101 0.00000 0.00097 0.00097 2.07481 R5 2.63734 -0.02358 0.00000 -0.01080 -0.01132 2.62602 R6 2.10855 -0.00317 0.00000 0.00107 0.00107 2.10962 R7 3.49596 0.02081 0.00000 -0.03665 -0.03728 3.45867 R8 2.08840 -0.00056 0.00000 0.00614 0.00614 2.09454 R9 2.68091 0.00751 0.00000 -0.01464 -0.01478 2.66613 R10 2.08700 0.00003 0.00000 -0.00028 -0.00028 2.08672 R11 2.09278 -0.00118 0.00000 0.00049 0.00049 2.09327 R12 4.23728 0.00545 0.00000 -0.04161 -0.03879 4.19849 R13 2.57348 0.00239 0.00000 0.01641 0.01627 2.58975 R14 2.07455 0.00042 0.00000 -0.00015 -0.00015 2.07440 R15 2.06875 -0.00038 0.00000 -0.00138 -0.00138 2.06737 R16 2.09877 -0.00054 0.00000 0.00478 0.00478 2.10356 R17 2.10430 -0.00070 0.00000 0.00310 0.00310 2.10740 A1 2.13267 -0.00059 0.00000 0.03446 0.03483 2.16750 A2 1.64667 -0.00031 0.00000 0.00287 0.00197 1.64864 A3 2.11220 0.00226 0.00000 -0.01633 -0.01999 2.09221 A4 2.03756 -0.00159 0.00000 -0.01819 -0.01484 2.02272 A5 2.31690 -0.00281 0.00000 -0.06513 -0.06839 2.24850 A6 1.96692 0.00266 0.00000 -0.00653 -0.00628 1.96064 A7 1.89995 0.00256 0.00000 0.00376 0.00429 1.90424 A8 2.09901 0.00104 0.00000 -0.00354 -0.00423 2.09478 A9 1.74854 -0.00486 0.00000 0.02184 0.02177 1.77031 A10 1.96261 0.00145 0.00000 -0.01111 -0.01123 1.95139 A11 1.73413 -0.00514 0.00000 0.00427 0.00403 1.73815 A12 2.22293 -0.00439 0.00000 -0.01770 -0.01970 2.20323 A13 2.05322 0.00135 0.00000 0.00002 0.00102 2.05423 A14 2.00676 0.00300 0.00000 0.01742 0.01838 2.02515 A15 2.16516 0.00265 0.00000 0.01977 0.01929 2.18444 A16 2.08973 -0.00046 0.00000 -0.01603 -0.01586 2.07388 A17 2.02706 -0.00218 0.00000 -0.00428 -0.00401 2.02305 A18 1.83745 0.00015 0.00000 0.01870 0.01887 1.85632 A19 1.51441 -0.00223 0.00000 0.00802 0.00727 1.52167 A20 1.31468 0.00195 0.00000 0.01042 0.01137 1.32605 A21 1.88839 -0.00006 0.00000 -0.00449 -0.00320 1.88519 A22 1.18479 0.00090 0.00000 -0.01866 -0.01779 1.16699 A23 1.57505 -0.00015 0.00000 0.05836 0.05654 1.63159 A24 2.10256 0.00177 0.00000 0.00018 -0.00003 2.10253 A25 2.16648 -0.00202 0.00000 -0.00788 -0.00837 2.15811 A26 2.01353 0.00025 0.00000 0.00909 0.00900 2.02253 A27 1.95479 -0.00199 0.00000 0.00704 0.00694 1.96173 A28 1.74149 -0.00420 0.00000 0.02369 0.02439 1.76589 A29 1.67020 0.00123 0.00000 0.03104 0.03090 1.70110 A30 2.05779 0.00443 0.00000 -0.00987 -0.01085 2.04693 A31 2.04741 -0.00167 0.00000 -0.03024 -0.03017 2.01725 A32 1.92726 0.00076 0.00000 -0.00255 -0.00366 1.92360 D1 0.13961 -0.00224 0.00000 0.03883 0.03733 0.17694 D2 -3.05752 -0.00207 0.00000 0.02663 0.02544 -3.03208 D3 -0.47693 -0.00264 0.00000 -0.08040 -0.08145 -0.55838 D4 2.60912 -0.00247 0.00000 -0.09260 -0.09333 2.51579 D5 -3.04511 -0.00022 0.00000 0.03674 0.03693 -3.00818 D6 0.04094 -0.00005 0.00000 0.02453 0.02505 0.06599 D7 0.57784 -0.00104 0.00000 0.03527 0.03383 0.61167 D8 2.68504 0.00019 0.00000 0.03955 0.03800 2.72304 D9 -1.55122 0.00078 0.00000 0.04445 0.04297 -1.50824 D10 3.03387 -0.00087 0.00000 -0.07187 -0.07020 2.96366 D11 -1.14212 0.00036 0.00000 -0.06760 -0.06603 -1.20815 D12 0.90481 0.00095 0.00000 -0.06270 -0.06106 0.84375 D13 -2.90258 -0.00484 0.00000 -0.08463 -0.08433 -2.98691 D14 0.26572 -0.00300 0.00000 -0.07277 -0.07291 0.19281 D15 1.45717 -0.00184 0.00000 -0.10963 -0.10970 1.34747 D16 -1.65771 -0.00001 0.00000 -0.09777 -0.09828 -1.75600 D17 -0.52324 0.00227 0.00000 -0.11599 -0.11571 -0.63895 D18 2.64505 0.00410 0.00000 -0.10412 -0.10429 2.54077 D19 -0.96576 -0.00257 0.00000 0.01826 0.01929 -0.94647 D20 1.22600 -0.00090 0.00000 0.02473 0.02541 1.25140 D21 -3.10409 -0.00059 0.00000 0.03330 0.03411 -3.06998 D22 -3.03222 -0.00420 0.00000 0.01355 0.01388 -3.01834 D23 -0.84046 -0.00253 0.00000 0.02002 0.02000 -0.82047 D24 1.11263 -0.00222 0.00000 0.02859 0.02870 1.14133 D25 1.24362 -0.00301 0.00000 0.01824 0.01862 1.26224 D26 -2.84781 -0.00135 0.00000 0.02472 0.02474 -2.82307 D27 -0.89471 -0.00103 0.00000 0.03329 0.03344 -0.86127 D28 -0.41495 0.00111 0.00000 0.11976 0.11911 -0.29584 D29 2.78037 0.00091 0.00000 0.13194 0.13105 2.91142 D30 2.70054 -0.00069 0.00000 0.10795 0.10764 2.80818 D31 -0.38732 -0.00090 0.00000 0.12014 0.11959 -0.26774 D32 0.13440 -0.00374 0.00000 -0.01823 -0.01868 0.11572 D33 -1.87123 0.00031 0.00000 -0.04824 -0.04888 -1.92012 D34 2.04052 -0.00455 0.00000 0.00793 0.00688 2.04740 D35 -0.22832 -0.00038 0.00000 -0.06369 -0.06171 -0.29004 D36 -2.23396 0.00366 0.00000 -0.09370 -0.09191 -2.32588 D37 1.67779 -0.00119 0.00000 -0.03753 -0.03615 1.64164 D38 -1.52944 -0.00172 0.00000 -0.03949 -0.03918 -1.56862 D39 2.74811 0.00232 0.00000 -0.06950 -0.06939 2.67872 D40 0.37668 -0.00253 0.00000 -0.01332 -0.01363 0.36305 D41 1.57272 -0.00163 0.00000 0.00515 0.00562 1.57834 D42 -0.43292 0.00241 0.00000 -0.02487 -0.02458 -0.45750 D43 -2.80435 -0.00244 0.00000 0.03131 0.03118 -2.77317 Item Value Threshold Converged? Maximum Force 0.023577 0.000450 NO RMS Force 0.004462 0.000300 NO Maximum Displacement 0.215455 0.001800 NO RMS Displacement 0.060080 0.001200 NO Predicted change in Energy=-6.392929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232486 -0.305863 1.815019 2 6 0 -1.586699 2.282042 0.384400 3 6 0 -1.615967 1.004194 -0.160871 4 6 0 -2.064654 -0.167656 0.484078 5 1 0 -2.190375 0.537111 2.542170 6 1 0 -1.338429 3.061766 -0.374980 7 1 0 -1.222168 0.873666 -1.184220 8 1 0 -2.228153 -1.047289 -0.169016 9 6 0 -0.158215 1.432761 2.476673 10 6 0 -0.158811 2.415541 1.521561 11 1 0 -0.667703 1.589006 3.436364 12 1 0 0.336781 0.465311 2.350716 13 1 0 0.690046 2.427792 0.801558 14 1 0 -0.364657 3.447010 1.892161 15 1 0 -2.465162 -1.292240 2.237394 16 1 0 -2.396370 2.613230 1.065029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.026708 0.000000 3 C 2.449589 1.389630 0.000000 4 C 1.348582 2.497879 1.410855 0.000000 5 H 1.114060 2.839926 2.802596 2.179048 0.000000 6 H 4.115381 1.116363 2.087216 3.419730 3.950881 7 H 3.377494 2.139386 1.104246 2.139475 3.864800 8 H 2.118048 3.435430 2.140893 1.107708 3.140428 9 C 2.786252 2.671975 3.043904 3.188461 2.221745 10 C 3.433989 1.830251 2.635484 3.373650 2.949134 11 H 2.944118 3.261799 3.765807 3.708548 2.055382 12 H 2.735473 3.296465 3.226715 3.106747 2.535414 13 H 4.128094 2.319230 2.875864 3.798093 3.860211 14 H 4.192707 2.263599 3.427545 4.235387 3.496179 15 H 1.097943 4.120773 3.427304 2.121135 1.874813 16 H 3.018352 1.108381 2.168146 2.860222 2.556296 6 7 8 9 10 6 H 0.000000 7 H 2.335844 0.000000 8 H 4.209318 2.394308 0.000000 9 C 3.489769 3.853145 4.175519 0.000000 10 C 2.325075 3.290799 4.373947 1.370437 0.000000 11 H 4.140681 4.708390 4.731154 1.097723 2.146765 12 H 4.120355 3.884952 3.900756 1.094004 2.176352 13 H 2.429171 3.164677 4.640483 2.125004 1.113154 14 H 2.497314 4.101408 5.283918 2.107480 1.115188 15 H 5.201095 4.235991 2.430429 3.578392 4.424851 16 H 1.842295 3.076354 3.866596 2.897514 2.292198 11 12 13 14 15 11 H 0.000000 12 H 1.857500 0.000000 13 H 3.080462 2.525078 0.000000 14 H 2.434867 3.097227 1.827736 0.000000 15 H 3.601384 3.309488 5.084839 5.195363 0.000000 16 H 3.108144 3.706300 3.103187 2.346742 4.078219 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 -1.523097 -1.027355 0.342955 2 6 0 0.547787 1.173664 0.510058 3 6 0 -0.606190 1.161549 -0.264062 4 6 0 -1.633163 0.195401 -0.215102 5 1 0 -0.662148 -1.354131 0.969943 6 1 0 1.124636 2.122718 0.396895 7 1 0 -0.727675 1.960232 -1.016861 8 1 0 -2.574356 0.462653 -0.734476 9 6 0 1.181080 -1.302387 -0.269404 10 6 0 1.730942 -0.051951 -0.159144 11 1 0 1.242265 -2.012871 0.565142 12 1 0 0.668250 -1.662187 -1.166284 13 1 0 2.051692 0.449141 -1.099962 14 1 0 2.515950 0.061436 0.624789 15 1 0 -2.333801 -1.758068 0.223395 16 1 0 0.511032 0.837554 1.565610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9033097 3.0906161 2.1462286 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0314882763 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000134 -0.004279 0.006348 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133120911114 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0062 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 -0.001973412 0.009520218 0.005831620 2 6 -0.013607720 -0.008236660 -0.022144242 3 6 -0.003495093 0.013522121 -0.003433571 4 6 0.000688551 -0.005656727 0.005922646 5 1 -0.004020873 -0.009872785 -0.008922803 6 1 0.002620272 0.002119898 0.006677677 7 1 0.001925189 -0.000609219 0.000894558 8 1 0.002703689 0.000109850 0.000581863 9 6 -0.003576390 -0.001943378 0.001397008 10 6 0.023809121 0.009294486 0.014259252 11 1 0.000491896 -0.001060307 0.000405944 12 1 0.000150000 0.000298335 -0.001388628 13 1 -0.006638902 -0.003973497 -0.004638986 14 1 -0.004407997 -0.000893287 -0.002914937 15 1 0.000554381 0.001418198 0.002389979 16 1 0.004777288 -0.004037248 0.005082620 ------------------------------------------------------------------- Cartesian Forces: Max 0.023809121 RMS 0.007173210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011246840 RMS 0.002763258 Search for a saddle point. Step number 38 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 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01892 -0.00319 -0.00267 0.00921 0.01216 Eigenvalues --- 0.01683 0.01777 0.01846 0.02135 0.02409 Eigenvalues --- 0.02947 0.03232 0.03450 0.03527 0.04206 Eigenvalues --- 0.05128 0.05351 0.05611 0.05985 0.06312 Eigenvalues --- 0.06916 0.08216 0.08295 0.10058 0.10513 Eigenvalues --- 0.11580 0.12183 0.16245 0.31372 0.35048 Eigenvalues --- 0.37522 0.38406 0.38668 0.38869 0.39757 Eigenvalues --- 0.40255 0.40863 0.42400 0.43765 0.47052 Eigenvalues --- 0.53664 0.62422 Eigenvectors required to have negative eigenvalues: R7 D18 D17 R3 D16 1 -0.40011 -0.35767 -0.31237 -0.24710 -0.21218 D43 D15 R12 R5 D36 1 0.17115 -0.16689 -0.13544 0.13366 -0.13287 RFO step: Lambda0=8.445961018D-03 Lambda=-1.34738312D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.06351580 RMS(Int)= 0.00649823 Iteration 2 RMS(Cart)= 0.00830362 RMS(Int)= 0.00143939 Iteration 3 RMS(Cart)= 0.00002356 RMS(Int)= 0.00143916 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00143916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54845 -0.00054 0.00000 0.00137 0.00187 2.55032 R2 2.10527 -0.01125 0.00000 -0.01844 -0.01517 2.09010 R3 5.26525 -0.00262 0.00000 -0.26026 -0.26402 5.00123 R4 2.07481 -0.00047 0.00000 0.00113 0.00113 2.07594 R5 2.62602 -0.00801 0.00000 0.03518 0.03376 2.65978 R6 2.10962 -0.00248 0.00000 -0.00378 -0.00378 2.10583 R7 3.45867 0.01013 0.00000 -0.04536 -0.04566 3.41301 R8 2.09454 -0.00158 0.00000 -0.00145 -0.00145 2.09309 R9 2.66613 0.00688 0.00000 -0.00532 -0.00609 2.66004 R10 2.08672 -0.00007 0.00000 -0.00129 -0.00129 2.08543 R11 2.09327 -0.00083 0.00000 -0.00054 -0.00054 2.09273 R12 4.19849 0.00404 0.00000 -0.01601 -0.01213 4.18636 R13 2.58975 0.00161 0.00000 0.01576 0.01628 2.60603 R14 2.07440 -0.00002 0.00000 -0.00116 -0.00116 2.07324 R15 2.06737 -0.00004 0.00000 -0.00111 -0.00111 2.06626 R16 2.10356 -0.00211 0.00000 -0.00377 -0.00377 2.09979 R17 2.10740 -0.00098 0.00000 0.00035 0.00035 2.10775 A1 2.16750 -0.00188 0.00000 0.00359 0.00342 2.17091 A2 1.64864 0.00002 0.00000 0.01443 0.01462 1.66326 A3 2.09221 0.00151 0.00000 0.00535 0.00133 2.09354 A4 2.02272 0.00036 0.00000 -0.01006 -0.00607 2.01665 A5 2.24850 -0.00311 0.00000 -0.10415 -0.10518 2.14332 A6 1.96064 0.00393 0.00000 0.01933 0.02011 1.98075 A7 1.90424 0.00062 0.00000 -0.00907 -0.00888 1.89536 A8 2.09478 0.00073 0.00000 -0.01343 -0.01429 2.08049 A9 1.77031 -0.00454 0.00000 0.00419 0.00440 1.77471 A10 1.95139 0.00112 0.00000 -0.00389 -0.00384 1.94754 A11 1.73815 -0.00406 0.00000 0.00280 0.00236 1.74051 A12 2.20323 -0.00249 0.00000 0.00753 0.00376 2.20699 A13 2.05423 0.00144 0.00000 -0.01149 -0.00987 2.04437 A14 2.02515 0.00098 0.00000 0.00277 0.00432 2.02946 A15 2.18444 0.00101 0.00000 -0.00092 -0.00242 2.18203 A16 2.07388 -0.00022 0.00000 -0.00342 -0.00273 2.07115 A17 2.02305 -0.00079 0.00000 0.00383 0.00459 2.02764 A18 1.85632 0.00118 0.00000 0.02828 0.02754 1.88386 A19 1.52167 -0.00157 0.00000 0.00972 0.00977 1.53144 A20 1.32605 0.00026 0.00000 -0.00379 -0.00251 1.32353 A21 1.88519 -0.00083 0.00000 -0.00580 -0.00303 1.88217 A22 1.16699 0.00114 0.00000 -0.01049 -0.00991 1.15708 A23 1.63159 -0.00013 0.00000 0.04557 0.04219 1.67377 A24 2.10253 0.00033 0.00000 -0.00941 -0.01026 2.09227 A25 2.15811 -0.00027 0.00000 0.00259 0.00262 2.16073 A26 2.02253 -0.00006 0.00000 0.00664 0.00682 2.02935 A27 1.96173 -0.00206 0.00000 0.00181 0.00186 1.96358 A28 1.76589 -0.00357 0.00000 -0.01364 -0.01261 1.75327 A29 1.70110 -0.00068 0.00000 0.01615 0.01515 1.71626 A30 2.04693 0.00392 0.00000 0.01219 0.01141 2.05835 A31 2.01725 0.00040 0.00000 -0.01672 -0.01597 2.00128 A32 1.92360 0.00043 0.00000 0.00129 0.00136 1.92496 D1 0.17694 0.00024 0.00000 0.07921 0.07696 0.25390 D2 -3.03208 0.00024 0.00000 0.06985 0.06741 -2.96467 D3 -0.55838 -0.00293 0.00000 -0.08179 -0.08130 -0.63968 D4 2.51579 -0.00293 0.00000 -0.09114 -0.09085 2.42493 D5 -3.00818 0.00021 0.00000 0.04661 0.04806 -2.96011 D6 0.06599 0.00021 0.00000 0.03725 0.03851 0.10450 D7 0.61167 0.00117 0.00000 -0.00180 -0.00244 0.60923 D8 2.72304 0.00117 0.00000 -0.00526 -0.00636 2.71668 D9 -1.50824 0.00153 0.00000 -0.00059 -0.00175 -1.51000 D10 2.96366 0.00075 0.00000 -0.07048 -0.06774 2.89593 D11 -1.20815 0.00075 0.00000 -0.07394 -0.07166 -1.27981 D12 0.84375 0.00112 0.00000 -0.06927 -0.06706 0.77670 D13 -2.98691 -0.00419 0.00000 -0.11193 -0.11172 -3.09863 D14 0.19281 -0.00203 0.00000 -0.07282 -0.07287 0.11994 D15 1.34747 -0.00118 0.00000 -0.12209 -0.12262 1.22485 D16 -1.75600 0.00098 0.00000 -0.08298 -0.08378 -1.83977 D17 -0.63895 0.00322 0.00000 -0.11015 -0.11004 -0.74899 D18 2.54077 0.00539 0.00000 -0.07104 -0.07120 2.46957 D19 -0.94647 -0.00102 0.00000 -0.00424 -0.00275 -0.94922 D20 1.25140 0.00028 0.00000 0.00259 0.00382 1.25523 D21 -3.06998 -0.00026 0.00000 0.00522 0.00636 -3.06362 D22 -3.01834 -0.00345 0.00000 -0.02456 -0.02412 -3.04246 D23 -0.82047 -0.00216 0.00000 -0.01772 -0.01754 -0.83800 D24 1.14133 -0.00269 0.00000 -0.01510 -0.01500 1.12633 D25 1.26224 -0.00215 0.00000 -0.02246 -0.02200 1.24024 D26 -2.82307 -0.00085 0.00000 -0.01562 -0.01542 -2.83849 D27 -0.86127 -0.00139 0.00000 -0.01300 -0.01289 -0.87416 D28 -0.29584 0.00226 0.00000 0.13733 0.13667 -0.15917 D29 2.91142 0.00224 0.00000 0.14668 0.14626 3.05768 D30 2.80818 0.00014 0.00000 0.09851 0.09784 2.90603 D31 -0.26774 0.00012 0.00000 0.10787 0.10743 -0.16031 D32 0.11572 -0.00161 0.00000 0.03545 0.03539 0.15111 D33 -1.92012 0.00195 0.00000 0.04348 0.04258 -1.87754 D34 2.04740 -0.00361 0.00000 0.04680 0.04589 2.09328 D35 -0.29004 0.00039 0.00000 -0.00747 -0.00454 -0.29457 D36 -2.32588 0.00395 0.00000 0.00056 0.00266 -2.32322 D37 1.64164 -0.00161 0.00000 0.00388 0.00596 1.64760 D38 -1.56862 -0.00057 0.00000 0.00935 0.01021 -1.55842 D39 2.67872 0.00300 0.00000 0.01738 0.01740 2.69612 D40 0.36305 -0.00256 0.00000 0.02070 0.02071 0.38376 D41 1.57834 -0.00060 0.00000 0.04944 0.05056 1.62890 D42 -0.45750 0.00297 0.00000 0.05746 0.05775 -0.39975 D43 -2.77317 -0.00259 0.00000 0.06079 0.06106 -2.71211 Item Value Threshold Converged? Maximum Force 0.011247 0.000450 NO RMS Force 0.002763 0.000300 NO Maximum Displacement 0.300929 0.001800 NO RMS Displacement 0.068153 0.001200 NO Predicted change in Energy=-2.326232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188954 -0.267300 1.830636 2 6 0 -1.579329 2.314343 0.379305 3 6 0 -1.653962 1.023597 -0.176980 4 6 0 -2.018892 -0.157464 0.496337 5 1 0 -2.287332 0.591552 2.520563 6 1 0 -1.308708 3.102068 -0.360999 7 1 0 -1.331083 0.908175 -1.225920 8 1 0 -2.100946 -1.069428 -0.126538 9 6 0 -0.218487 1.381758 2.464689 10 6 0 -0.171019 2.374319 1.508471 11 1 0 -0.734429 1.563314 3.415738 12 1 0 0.270284 0.409602 2.357091 13 1 0 0.670193 2.358101 0.782680 14 1 0 -0.322872 3.407011 1.901600 15 1 0 -2.305917 -1.258843 2.288845 16 1 0 -2.381569 2.655578 1.062516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.023720 0.000000 3 C 2.446048 1.407497 0.000000 4 C 1.349569 2.513313 1.407634 0.000000 5 H 1.106032 2.838003 2.804382 2.174989 0.000000 6 H 4.114698 1.114360 2.114972 3.444407 3.945098 7 H 3.385295 2.148413 1.103562 2.138887 3.879536 8 H 2.116999 3.460905 2.140816 1.107423 3.130613 9 C 2.646537 2.659028 3.027752 3.079784 2.215325 10 C 3.339761 1.806086 2.619983 3.293778 2.946416 11 H 2.824773 3.240034 3.747593 3.624061 2.038912 12 H 2.604459 3.310701 3.240560 3.004046 2.569285 13 H 4.020655 2.285820 2.846673 3.693405 3.858482 14 H 4.121634 2.256101 3.431174 4.190075 3.488413 15 H 1.098541 4.116057 3.422699 2.123323 1.864940 16 H 3.028255 1.107614 2.174655 2.892283 2.528831 6 7 8 9 10 6 H 0.000000 7 H 2.358337 0.000000 8 H 4.252528 2.390030 0.000000 9 C 3.483183 3.883651 4.033165 0.000000 10 C 2.306269 3.312434 4.272852 1.379052 0.000000 11 H 4.118411 4.725483 4.620218 1.097111 2.147749 12 H 4.138914 3.956125 3.738806 1.093417 2.185181 13 H 2.403652 3.184630 4.500427 2.138259 1.111159 14 H 2.486809 4.128202 5.226222 2.104665 1.115376 15 H 5.199389 4.242622 2.431453 3.370617 4.285631 16 H 1.837601 3.064943 3.920238 2.875349 2.272556 11 12 13 14 15 11 H 0.000000 12 H 1.860439 0.000000 13 H 3.088307 2.536798 0.000000 14 H 2.420994 3.089299 1.827121 0.000000 15 H 3.421116 3.070045 4.920167 5.084547 0.000000 16 H 3.073071 3.708458 3.078969 2.346689 4.102719 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 -1.489042 -0.989591 0.359381 2 6 0 0.619718 1.172899 0.499595 3 6 0 -0.583065 1.204524 -0.230720 4 6 0 -1.593038 0.224062 -0.221627 5 1 0 -0.701458 -1.270006 1.083525 6 1 0 1.245839 2.084682 0.363871 7 1 0 -0.723873 2.044545 -0.932424 8 1 0 -2.508242 0.460121 -0.798742 9 6 0 1.061108 -1.337777 -0.256785 10 6 0 1.683805 -0.108704 -0.198374 11 1 0 1.128300 -2.025538 0.595343 12 1 0 0.521307 -1.705106 -1.133852 13 1 0 1.977111 0.372269 -1.156137 14 1 0 2.518780 -0.044497 0.538346 15 1 0 -2.255875 -1.754008 0.173836 16 1 0 0.601196 0.845061 1.557417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8227125 3.2539711 2.2072868 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5895596368 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.002461 -0.007623 0.015877 Ang= 2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.131131055790 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000825203 0.008874416 0.012365070 2 6 -0.003909699 -0.016629400 -0.012261132 3 6 -0.003671036 0.015316009 0.000984659 4 6 0.002484715 0.003541078 -0.005376992 5 1 -0.004462887 -0.005736737 -0.005759288 6 1 0.000469253 0.000441420 0.003447974 7 1 0.001828757 -0.000402963 0.000735749 8 1 0.002939935 0.000322635 0.000371455 9 6 -0.005883041 -0.006662705 0.000237231 10 6 0.010925249 0.007508130 0.004278458 11 1 0.001369225 -0.000977048 0.001209724 12 1 0.000684012 0.000499786 -0.001293486 13 1 -0.003040414 -0.003798658 -0.002602350 14 1 -0.003498955 0.000053520 -0.002541725 15 1 0.000494405 0.001469867 0.001855202 16 1 0.002445278 -0.003819351 0.004349449 ------------------------------------------------------------------- Cartesian Forces: Max 0.016629400 RMS 0.005508776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016648936 RMS 0.002732530 Search for a saddle point. Step number 39 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 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02404 -0.00617 0.00092 0.00921 0.01216 Eigenvalues --- 0.01680 0.01782 0.01849 0.02167 0.02409 Eigenvalues --- 0.02933 0.03265 0.03467 0.03537 0.04167 Eigenvalues --- 0.05206 0.05355 0.05676 0.05987 0.06365 Eigenvalues --- 0.07241 0.08267 0.08455 0.10158 0.10555 Eigenvalues --- 0.11563 0.12261 0.16291 0.31644 0.35099 Eigenvalues --- 0.37525 0.38344 0.38669 0.38868 0.39814 Eigenvalues --- 0.40266 0.40884 0.42401 0.43795 0.46913 Eigenvalues --- 0.53683 0.62465 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D17 D16 1 -0.41894 -0.36692 -0.32538 -0.30613 -0.18984 D15 D31 D36 D1 D29 1 -0.17059 0.16535 -0.15649 0.15638 0.14734 RFO step: Lambda0=7.686924183D-04 Lambda=-1.89998507D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.06876918 RMS(Int)= 0.00507462 Iteration 2 RMS(Cart)= 0.00573877 RMS(Int)= 0.00194473 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00194472 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00194472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55032 0.00660 0.00000 0.01705 0.01745 2.56777 R2 2.09010 -0.00769 0.00000 -0.00672 -0.00210 2.08799 R3 5.00123 -0.00751 0.00000 -0.23250 -0.23668 4.76455 R4 2.07594 -0.00061 0.00000 -0.00073 -0.00073 2.07521 R5 2.65978 -0.01665 0.00000 -0.05144 -0.05237 2.60741 R6 2.10583 -0.00186 0.00000 -0.00574 -0.00574 2.10009 R7 3.41301 0.00164 0.00000 0.01324 0.01224 3.42524 R8 2.09309 -0.00026 0.00000 0.00174 0.00174 2.09483 R9 2.66004 -0.00172 0.00000 -0.00489 -0.00537 2.65467 R10 2.08543 -0.00012 0.00000 -0.00106 -0.00106 2.08437 R11 2.09273 -0.00069 0.00000 -0.00233 -0.00233 2.09040 R12 4.18636 0.00341 0.00000 0.06830 0.07203 4.25839 R13 2.60603 0.00235 0.00000 0.00758 0.00777 2.61380 R14 2.07324 0.00024 0.00000 -0.00011 -0.00011 2.07313 R15 2.06626 -0.00001 0.00000 -0.00019 -0.00019 2.06606 R16 2.09979 -0.00055 0.00000 -0.00504 -0.00504 2.09475 R17 2.10775 -0.00037 0.00000 -0.00525 -0.00525 2.10250 A1 2.17091 -0.00213 0.00000 0.00110 0.00287 2.17378 A2 1.66326 -0.00202 0.00000 -0.00906 -0.01096 1.65230 A3 2.09354 0.00225 0.00000 -0.00060 -0.00640 2.08715 A4 2.01665 -0.00021 0.00000 -0.00082 0.00339 2.02004 A5 2.14332 -0.00232 0.00000 -0.11474 -0.11703 2.02629 A6 1.98075 0.00010 0.00000 0.02228 0.02221 2.00296 A7 1.89536 0.00231 0.00000 0.00251 0.00474 1.90010 A8 2.08049 0.00091 0.00000 0.01329 0.01206 2.09255 A9 1.77471 -0.00276 0.00000 -0.02002 -0.01990 1.75481 A10 1.94754 0.00143 0.00000 0.00339 0.00268 1.95022 A11 1.74051 -0.00301 0.00000 -0.03643 -0.03802 1.70249 A12 2.20699 -0.00201 0.00000 -0.05210 -0.05492 2.15207 A13 2.04437 0.00092 0.00000 0.02799 0.02903 2.07340 A14 2.02946 0.00098 0.00000 0.02080 0.02141 2.05087 A15 2.18203 0.00114 0.00000 -0.00532 -0.00630 2.17573 A16 2.07115 0.00000 0.00000 0.00012 0.00043 2.07157 A17 2.02764 -0.00113 0.00000 0.00479 0.00541 2.03306 A18 1.88386 -0.00067 0.00000 0.01739 0.01723 1.90109 A19 1.53144 -0.00078 0.00000 0.00360 0.00171 1.53315 A20 1.32353 0.00133 0.00000 -0.00524 -0.00280 1.32073 A21 1.88217 -0.00186 0.00000 -0.03803 -0.03490 1.84726 A22 1.15708 0.00067 0.00000 0.00044 0.00275 1.15983 A23 1.67377 0.00161 0.00000 0.05179 0.04729 1.72107 A24 2.09227 0.00120 0.00000 -0.00170 -0.00202 2.09024 A25 2.16073 -0.00100 0.00000 0.00095 0.00083 2.16155 A26 2.02935 -0.00021 0.00000 0.00004 0.00030 2.02966 A27 1.96358 -0.00143 0.00000 -0.03015 -0.03098 1.93261 A28 1.75327 -0.00239 0.00000 -0.02190 -0.02031 1.73296 A29 1.71626 0.00001 0.00000 0.00329 0.00241 1.71867 A30 2.05835 0.00232 0.00000 0.02038 0.01926 2.07761 A31 2.00128 -0.00003 0.00000 -0.00435 -0.00411 1.99717 A32 1.92496 0.00066 0.00000 0.02481 0.02446 1.94942 D1 0.25390 0.00145 0.00000 0.04230 0.03957 0.29347 D2 -2.96467 0.00149 0.00000 0.03583 0.03279 -2.93188 D3 -0.63968 -0.00341 0.00000 -0.12445 -0.12523 -0.76491 D4 2.42493 -0.00337 0.00000 -0.13091 -0.13200 2.29293 D5 -2.96011 -0.00006 0.00000 0.03660 0.03735 -2.92276 D6 0.10450 -0.00001 0.00000 0.03013 0.03057 0.13507 D7 0.60923 0.00019 0.00000 0.07513 0.07366 0.68289 D8 2.71668 0.00109 0.00000 0.07714 0.07477 2.79146 D9 -1.51000 0.00088 0.00000 0.07701 0.07507 -1.43493 D10 2.89593 -0.00019 0.00000 -0.01260 -0.00919 2.88674 D11 -1.27981 0.00072 0.00000 -0.01059 -0.00807 -1.28788 D12 0.77670 0.00050 0.00000 -0.01072 -0.00778 0.76891 D13 -3.09863 -0.00156 0.00000 -0.05226 -0.05212 3.13243 D14 0.11994 0.00007 0.00000 0.00014 -0.00031 0.11963 D15 1.22485 0.00034 0.00000 -0.04148 -0.04283 1.18202 D16 -1.83977 0.00197 0.00000 0.01092 0.00898 -1.83079 D17 -0.74899 0.00195 0.00000 -0.00422 -0.00435 -0.75334 D18 2.46957 0.00359 0.00000 0.04818 0.04747 2.51704 D19 -0.94922 -0.00269 0.00000 -0.02948 -0.02864 -0.97787 D20 1.25523 -0.00220 0.00000 -0.03520 -0.03394 1.22128 D21 -3.06362 -0.00206 0.00000 -0.01360 -0.01263 -3.07625 D22 -3.04246 -0.00240 0.00000 -0.04581 -0.04584 -3.08829 D23 -0.83800 -0.00191 0.00000 -0.05153 -0.05114 -0.88914 D24 1.12633 -0.00177 0.00000 -0.02993 -0.02982 1.09651 D25 1.24024 -0.00221 0.00000 -0.03259 -0.03278 1.20746 D26 -2.83849 -0.00172 0.00000 -0.03832 -0.03809 -2.87658 D27 -0.87416 -0.00159 0.00000 -0.01671 -0.01677 -0.89093 D28 -0.15917 0.00260 0.00000 0.12441 0.12178 -0.03739 D29 3.05768 0.00251 0.00000 0.13090 0.12861 -3.09690 D30 2.90603 0.00097 0.00000 0.07271 0.07094 2.97696 D31 -0.16031 0.00089 0.00000 0.07920 0.07776 -0.08254 D32 0.15111 -0.00209 0.00000 -0.02444 -0.02628 0.12482 D33 -1.87754 0.00058 0.00000 0.01422 0.01177 -1.86577 D34 2.09328 -0.00302 0.00000 -0.04272 -0.04549 2.04779 D35 -0.29457 -0.00118 0.00000 -0.05781 -0.05303 -0.34760 D36 -2.32322 0.00149 0.00000 -0.01915 -0.01497 -2.33819 D37 1.64760 -0.00211 0.00000 -0.07609 -0.07223 1.57537 D38 -1.55842 -0.00121 0.00000 -0.03902 -0.03835 -1.59677 D39 2.69612 0.00145 0.00000 -0.00037 -0.00029 2.69583 D40 0.38376 -0.00214 0.00000 -0.05730 -0.05756 0.32620 D41 1.62890 -0.00114 0.00000 -0.01949 -0.01844 1.61046 D42 -0.39975 0.00152 0.00000 0.01917 0.01962 -0.38013 D43 -2.71211 -0.00207 0.00000 -0.03776 -0.03765 -2.74976 Item Value Threshold Converged? Maximum Force 0.016649 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.295600 0.001800 NO RMS Displacement 0.071790 0.001200 NO Predicted change in Energy=-7.933359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185898 -0.181137 1.845387 2 6 0 -1.595374 2.292255 0.378444 3 6 0 -1.661282 1.044666 -0.207199 4 6 0 -1.964834 -0.127068 0.505776 5 1 0 -2.413697 0.695111 2.478746 6 1 0 -1.334918 3.119478 -0.316468 7 1 0 -1.348154 0.934259 -1.259042 8 1 0 -1.944521 -1.072754 -0.067740 9 6 0 -0.250032 1.323231 2.433781 10 6 0 -0.171250 2.339402 1.498723 11 1 0 -0.739856 1.507221 3.398015 12 1 0 0.203869 0.337426 2.301501 13 1 0 0.646060 2.319588 0.750146 14 1 0 -0.323474 3.360103 1.914497 15 1 0 -2.211969 -1.155253 2.351706 16 1 0 -2.367692 2.599856 1.111762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.935696 0.000000 3 C 2.447637 1.379783 0.000000 4 C 1.358805 2.450682 1.404791 0.000000 5 H 1.104919 2.762570 2.811160 2.184048 0.000000 6 H 4.036316 1.111322 2.103164 3.407777 3.854159 7 H 3.403440 2.141642 1.103001 2.149719 3.894051 8 H 2.124453 3.412371 2.140827 1.106190 3.135294 9 C 2.521291 2.640713 3.007325 2.959918 2.253443 10 C 3.245319 1.812561 2.608967 3.207236 2.948340 11 H 2.711502 3.235120 3.749740 3.540695 2.075169 12 H 2.487556 3.279753 3.205082 2.853709 2.647831 13 H 3.933594 2.272209 2.804597 3.586448 3.871576 14 H 4.001722 2.262186 3.413586 4.103525 3.433598 15 H 1.098154 4.019859 3.419195 2.127369 1.865658 16 H 2.881871 1.108534 2.158076 2.822345 2.344956 6 7 8 9 10 6 H 0.000000 7 H 2.379875 0.000000 8 H 4.243618 2.408932 0.000000 9 C 3.459386 3.872223 3.856118 0.000000 10 C 2.292937 3.311313 4.152241 1.383164 0.000000 11 H 4.092781 4.731436 4.485415 1.097054 2.150150 12 H 4.118427 3.929688 3.495353 1.093314 2.189309 13 H 2.387837 3.151644 4.346036 2.151821 1.108492 14 H 2.461325 4.123837 5.119305 2.103306 1.112597 15 H 5.114851 4.260251 2.435581 3.162091 4.135786 16 H 1.837517 3.071544 3.880511 2.803924 2.245425 11 12 13 14 15 11 H 0.000000 12 H 1.860479 0.000000 13 H 3.097081 2.555621 0.000000 14 H 2.409849 3.092643 1.838037 0.000000 15 H 3.217243 2.840226 4.775756 4.913859 0.000000 16 H 3.011753 3.625879 3.048281 2.324045 3.957595 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 -1.417035 -0.977346 0.395370 2 6 0 0.592592 1.159584 0.510430 3 6 0 -0.575943 1.237578 -0.219121 4 6 0 -1.537221 0.213585 -0.247739 5 1 0 -0.699740 -1.179355 1.211168 6 1 0 1.255804 2.047053 0.423337 7 1 0 -0.717010 2.088087 -0.907124 8 1 0 -2.411949 0.376324 -0.905024 9 6 0 0.987831 -1.330601 -0.274508 10 6 0 1.652552 -0.119073 -0.215448 11 1 0 1.072481 -2.039383 0.558552 12 1 0 0.413167 -1.668292 -1.141147 13 1 0 1.926534 0.390965 -1.160726 14 1 0 2.481706 -0.084805 0.525634 15 1 0 -2.110156 -1.794921 0.156423 16 1 0 0.572509 0.761972 1.545007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7851502 3.4473244 2.3096935 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5654934442 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002210 -0.001899 0.001402 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.125253534872 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007922055 0.010827909 0.007466525 2 6 -0.000758244 0.019348224 0.001347451 3 6 -0.003481498 -0.016299649 -0.005371531 4 6 -0.000916944 -0.000554583 -0.004327267 5 1 -0.004847774 -0.005279202 -0.005733895 6 1 -0.000695316 0.002230760 0.000890435 7 1 0.000873155 -0.000778774 0.000647068 8 1 0.002021870 0.000005405 0.000641617 9 6 -0.007845261 -0.009400008 -0.001147439 10 6 0.006322119 0.002829549 0.004297087 11 1 0.001648166 -0.000933675 0.001165808 12 1 0.002794243 0.001125315 -0.000576455 13 1 -0.000843992 -0.003152331 -0.000899250 14 1 -0.001421576 0.001493195 -0.002521426 15 1 -0.000770733 0.001553593 0.001723529 16 1 -0.000000268 -0.003015727 0.002397744 ------------------------------------------------------------------- Cartesian Forces: Max 0.019348224 RMS 0.005225574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016237895 RMS 0.002459256 Search for a saddle point. Step number 40 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 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03064 -0.00488 0.00106 0.00971 0.01352 Eigenvalues --- 0.01666 0.01826 0.01927 0.02145 0.02406 Eigenvalues --- 0.02932 0.03282 0.03406 0.03619 0.04075 Eigenvalues --- 0.05200 0.05323 0.05647 0.05926 0.06346 Eigenvalues --- 0.07424 0.08334 0.08821 0.10282 0.10773 Eigenvalues --- 0.11525 0.12146 0.16217 0.33013 0.35434 Eigenvalues --- 0.37537 0.38260 0.38670 0.38866 0.39850 Eigenvalues --- 0.40277 0.40904 0.42402 0.44334 0.46728 Eigenvalues --- 0.53479 0.62222 Eigenvectors required to have negative eigenvalues: R3 R7 D17 D18 D29 1 0.54946 0.31927 0.25776 0.24638 -0.19654 D1 D31 D15 D16 D28 1 -0.18572 -0.18270 0.17976 0.16839 -0.15307 RFO step: Lambda0=1.514140039D-03 Lambda=-1.59333265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.05848664 RMS(Int)= 0.00259379 Iteration 2 RMS(Cart)= 0.00255228 RMS(Int)= 0.00126176 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00126176 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56777 0.00282 0.00000 0.00352 0.00327 2.57104 R2 2.08799 -0.00570 0.00000 0.00333 0.00496 2.09295 R3 4.76455 -0.00735 0.00000 -0.13173 -0.13319 4.63136 R4 2.07521 -0.00057 0.00000 0.00040 0.00040 2.07561 R5 2.60741 0.01624 0.00000 0.03389 0.03401 2.64143 R6 2.10009 0.00094 0.00000 -0.01108 -0.01108 2.08901 R7 3.42524 0.00274 0.00000 0.19175 0.19073 3.61598 R8 2.09483 0.00075 0.00000 -0.01315 -0.01315 2.08167 R9 2.65467 -0.00208 0.00000 0.00658 0.00644 2.66111 R10 2.08437 -0.00029 0.00000 -0.00524 -0.00524 2.07913 R11 2.09040 -0.00030 0.00000 -0.00315 -0.00315 2.08724 R12 4.25839 0.00254 0.00000 0.05441 0.05620 4.31459 R13 2.61380 0.00327 0.00000 -0.02103 -0.02102 2.59279 R14 2.07313 0.00013 0.00000 0.00130 0.00130 2.07443 R15 2.06606 0.00022 0.00000 0.00273 0.00273 2.06879 R16 2.09475 0.00004 0.00000 -0.00825 -0.00825 2.08650 R17 2.10250 0.00062 0.00000 -0.00807 -0.00807 2.09443 A1 2.17378 -0.00126 0.00000 0.00182 0.00161 2.17539 A2 1.65230 0.00079 0.00000 0.01853 0.01678 1.66908 A3 2.08715 -0.00011 0.00000 -0.00627 -0.00659 2.08056 A4 2.02004 0.00113 0.00000 0.00247 0.00269 2.02273 A5 2.02629 -0.00254 0.00000 -0.07561 -0.07566 1.95063 A6 2.00296 0.00208 0.00000 0.04362 0.04054 2.04349 A7 1.90010 -0.00396 0.00000 -0.07561 -0.07439 1.82571 A8 2.09255 -0.00044 0.00000 0.01834 0.01379 2.10634 A9 1.75481 0.00137 0.00000 -0.01960 -0.01743 1.73737 A10 1.95022 0.00005 0.00000 0.03236 0.03018 1.98040 A11 1.70249 0.00044 0.00000 -0.03526 -0.03715 1.66535 A12 2.15207 -0.00098 0.00000 -0.03311 -0.03405 2.11801 A13 2.07340 0.00101 0.00000 0.00832 0.00891 2.08231 A14 2.05087 -0.00018 0.00000 0.02136 0.02126 2.07213 A15 2.17573 -0.00004 0.00000 -0.03061 -0.03184 2.14389 A16 2.07157 -0.00009 0.00000 0.01385 0.01430 2.08587 A17 2.03306 0.00008 0.00000 0.01712 0.01785 2.05090 A18 1.90109 0.00153 0.00000 -0.00004 -0.00124 1.89985 A19 1.53315 -0.00036 0.00000 0.00246 0.00194 1.53510 A20 1.32073 0.00019 0.00000 0.00835 0.00997 1.33070 A21 1.84726 -0.00102 0.00000 -0.04208 -0.04092 1.80634 A22 1.15983 0.00151 0.00000 0.01707 0.01838 1.17822 A23 1.72107 0.00081 0.00000 0.04024 0.03844 1.75951 A24 2.09024 -0.00049 0.00000 0.00828 0.00837 2.09861 A25 2.16155 0.00046 0.00000 -0.00269 -0.00296 2.15859 A26 2.02966 -0.00006 0.00000 -0.00643 -0.00633 2.02333 A27 1.93261 0.00013 0.00000 -0.01404 -0.01617 1.91644 A28 1.73296 0.00065 0.00000 -0.03508 -0.03336 1.69960 A29 1.71867 -0.00243 0.00000 -0.05008 -0.04881 1.66986 A30 2.07761 -0.00097 0.00000 0.02080 0.01993 2.09754 A31 1.99717 0.00177 0.00000 0.03323 0.03198 2.02915 A32 1.94942 0.00033 0.00000 0.01668 0.01393 1.96335 D1 0.29347 0.00365 0.00000 0.02386 0.02257 0.31603 D2 -2.93188 0.00291 0.00000 0.03016 0.02816 -2.90372 D3 -0.76491 -0.00274 0.00000 -0.09282 -0.09315 -0.85806 D4 2.29293 -0.00349 0.00000 -0.08651 -0.08755 2.20538 D5 -2.92276 -0.00010 0.00000 -0.00938 -0.00897 -2.93173 D6 0.13507 -0.00085 0.00000 -0.00307 -0.00337 0.13170 D7 0.68289 0.00271 0.00000 0.06046 0.06058 0.74347 D8 2.79146 0.00230 0.00000 0.07024 0.07006 2.86152 D9 -1.43493 0.00231 0.00000 0.06127 0.06115 -1.37379 D10 2.88674 0.00193 0.00000 0.03044 0.03079 2.91753 D11 -1.28788 0.00152 0.00000 0.04022 0.04027 -1.24761 D12 0.76891 0.00153 0.00000 0.03124 0.03136 0.80027 D13 3.13243 -0.00113 0.00000 -0.02609 -0.02773 3.10471 D14 0.11963 0.00020 0.00000 0.00433 0.00241 0.12204 D15 1.18202 -0.00146 0.00000 0.02183 0.02014 1.20216 D16 -1.83079 -0.00013 0.00000 0.05225 0.05028 -1.78050 D17 -0.75334 0.00118 0.00000 0.11308 0.11331 -0.64003 D18 2.51704 0.00251 0.00000 0.14350 0.14345 2.66049 D19 -0.97787 0.00074 0.00000 -0.05527 -0.05558 -1.03344 D20 1.22128 0.00005 0.00000 -0.05820 -0.05853 1.16276 D21 -3.07625 -0.00005 0.00000 -0.06132 -0.06130 -3.13755 D22 -3.08829 -0.00065 0.00000 -0.06303 -0.06386 3.13103 D23 -0.88914 -0.00134 0.00000 -0.06596 -0.06681 -0.95595 D24 1.09651 -0.00144 0.00000 -0.06908 -0.06958 1.02692 D25 1.20746 -0.00112 0.00000 -0.08306 -0.08243 1.12503 D26 -2.87658 -0.00181 0.00000 -0.08599 -0.08537 -2.96195 D27 -0.89093 -0.00191 0.00000 -0.08911 -0.08815 -0.97908 D28 -0.03739 0.00110 0.00000 0.01356 0.01112 -0.02627 D29 -3.09690 0.00185 0.00000 0.00746 0.00572 -3.09118 D30 2.97696 -0.00012 0.00000 -0.01732 -0.01967 2.95729 D31 -0.08254 0.00062 0.00000 -0.02343 -0.02507 -0.10761 D32 0.12482 0.00081 0.00000 0.01488 0.01406 0.13888 D33 -1.86577 0.00049 0.00000 0.05838 0.05770 -1.80807 D34 2.04779 -0.00111 0.00000 -0.03690 -0.03878 2.00902 D35 -0.34760 0.00168 0.00000 0.00755 0.00946 -0.33814 D36 -2.33819 0.00136 0.00000 0.05104 0.05310 -2.28509 D37 1.57537 -0.00025 0.00000 -0.04423 -0.04337 1.53199 D38 -1.59677 0.00050 0.00000 0.00828 0.00881 -1.58796 D39 2.69583 0.00018 0.00000 0.05178 0.05245 2.74827 D40 0.32620 -0.00142 0.00000 -0.04350 -0.04403 0.28218 D41 1.61046 0.00216 0.00000 0.02441 0.02473 1.63520 D42 -0.38013 0.00184 0.00000 0.06791 0.06838 -0.31176 D43 -2.74976 0.00024 0.00000 -0.02736 -0.02810 -2.77786 Item Value Threshold Converged? Maximum Force 0.016238 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.183866 0.001800 NO RMS Displacement 0.059002 0.001200 NO Predicted change in Energy=-6.390994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177120 -0.110167 1.838344 2 6 0 -1.671301 2.304817 0.364965 3 6 0 -1.660937 1.044042 -0.238472 4 6 0 -1.926266 -0.124497 0.501213 5 1 0 -2.478783 0.787471 2.412706 6 1 0 -1.418217 3.170699 -0.273965 7 1 0 -1.295720 0.944401 -1.271521 8 1 0 -1.853473 -1.091036 -0.028381 9 6 0 -0.250386 1.284334 2.429560 10 6 0 -0.142244 2.301716 1.515371 11 1 0 -0.727874 1.463041 3.401725 12 1 0 0.182951 0.289473 2.284768 13 1 0 0.628853 2.259243 0.726258 14 1 0 -0.295255 3.328395 1.903835 15 1 0 -2.179470 -1.057956 2.393414 16 1 0 -2.397779 2.542408 1.158215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.873820 0.000000 3 C 2.431421 1.397783 0.000000 4 C 1.360534 2.446454 1.408197 0.000000 5 H 1.107541 2.673501 2.786297 2.188782 0.000000 6 H 3.975156 1.105457 2.140757 3.423059 3.744700 7 H 3.400036 2.160991 1.100228 2.163960 3.872699 8 H 2.133428 3.423408 2.154012 1.104521 3.143042 9 C 2.450811 2.706093 3.027506 2.917516 2.283181 10 C 3.172099 1.913494 2.638965 3.177697 2.925331 11 H 2.649427 3.289461 3.781165 3.517015 2.121377 12 H 2.434942 3.344473 3.214971 2.793069 2.710940 13 H 3.837229 2.328802 2.765964 3.501642 3.829834 14 H 3.920385 2.304199 3.416553 4.068170 3.388664 15 H 1.098367 3.959934 3.407946 2.125060 1.869642 16 H 2.747257 1.101574 2.176872 2.786819 2.158730 6 7 8 9 10 6 H 0.000000 7 H 2.442647 0.000000 8 H 4.290938 2.449386 0.000000 9 C 3.497320 3.860865 3.775413 0.000000 10 C 2.363252 3.307503 4.101493 1.372043 0.000000 11 H 4.111371 4.736103 4.422207 1.097742 2.145850 12 H 4.172806 3.906737 3.376905 1.094757 2.178726 13 H 2.453914 3.069839 4.237427 2.150523 1.104126 14 H 2.455346 4.094783 5.068814 2.111063 1.108326 15 H 5.057265 4.268746 2.443862 3.034632 4.025996 16 H 1.845381 3.109949 3.860855 2.794704 2.296286 11 12 13 14 15 11 H 0.000000 12 H 1.858616 0.000000 13 H 3.103671 2.551035 0.000000 14 H 2.431128 3.099812 1.839497 0.000000 15 H 3.078839 2.721838 4.655093 4.798961 0.000000 16 H 2.997825 3.606245 3.070386 2.365234 3.812610 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 -1.301742 -1.016949 0.436555 2 6 0 0.492032 1.225261 0.553646 3 6 0 -0.651303 1.222863 -0.250453 4 6 0 -1.523753 0.117892 -0.280311 5 1 0 -0.614506 -1.090598 1.301963 6 1 0 1.146283 2.114432 0.495624 7 1 0 -0.796423 2.031096 -0.982712 8 1 0 -2.381539 0.163789 -0.974619 9 6 0 1.028278 -1.295947 -0.270299 10 6 0 1.648091 -0.072095 -0.247511 11 1 0 1.156655 -1.996337 0.565171 12 1 0 0.451230 -1.668408 -1.122813 13 1 0 1.839269 0.470904 -1.189689 14 1 0 2.471136 0.047217 0.485120 15 1 0 -1.901960 -1.911723 0.223178 16 1 0 0.480239 0.753478 1.549009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6576593 3.5194461 2.3560375 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6416587053 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 0.007567 -0.001040 -0.026657 Ang= 3.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120199424246 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 0.004590403 0.005708294 0.004780981 2 6 -0.006967276 -0.011681654 -0.019678817 3 6 -0.002069719 0.015112413 0.008383128 4 6 -0.003071880 0.001643131 -0.000871065 5 1 -0.002564435 -0.007079118 -0.005895792 6 1 -0.000357079 0.000523948 0.000439023 7 1 -0.000093597 -0.000496423 0.000456320 8 1 0.002485189 0.000510086 0.000687884 9 6 -0.005983025 -0.007428548 -0.000504041 10 6 0.015456455 0.004247547 0.011644764 11 1 0.001269602 -0.000896073 0.000714861 12 1 0.002941002 0.001284245 -0.000247429 13 1 -0.001571449 -0.002945353 -0.002058124 14 1 -0.002372133 0.001428775 -0.002297564 15 1 -0.001352508 0.001798093 0.002095380 16 1 -0.000339551 -0.001729363 0.002350492 ------------------------------------------------------------------- Cartesian Forces: Max 0.019678817 RMS 0.005787034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016061151 RMS 0.002588043 Search for a saddle point. Step number 41 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 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04237 -0.00021 0.00215 0.00999 0.01357 Eigenvalues --- 0.01661 0.01850 0.01947 0.02124 0.02390 Eigenvalues --- 0.02928 0.03290 0.03385 0.03620 0.04034 Eigenvalues --- 0.05187 0.05295 0.05638 0.05850 0.06260 Eigenvalues --- 0.07353 0.08410 0.08832 0.10285 0.10783 Eigenvalues --- 0.11536 0.12074 0.16172 0.33350 0.36203 Eigenvalues --- 0.37558 0.38176 0.38670 0.38863 0.39855 Eigenvalues --- 0.40301 0.40966 0.42412 0.44780 0.46578 Eigenvalues --- 0.53271 0.62137 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D17 D16 1 0.46404 0.36990 0.31384 0.30231 0.15636 D36 R5 D31 D39 D29 1 0.15573 -0.15568 -0.15408 0.14821 -0.14646 RFO step: Lambda0=1.410905506D-03 Lambda=-1.19089708D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.05538568 RMS(Int)= 0.00485881 Iteration 2 RMS(Cart)= 0.00671164 RMS(Int)= 0.00071127 Iteration 3 RMS(Cart)= 0.00001447 RMS(Int)= 0.00071110 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00071110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57104 -0.00020 0.00000 0.00331 0.00347 2.57451 R2 2.09295 -0.00804 0.00000 0.00001 0.00159 2.09454 R3 4.63136 -0.00435 0.00000 -0.24680 -0.24807 4.38329 R4 2.07561 -0.00049 0.00000 0.00034 0.00034 2.07596 R5 2.64143 -0.01606 0.00000 -0.02035 -0.02029 2.62114 R6 2.08901 0.00007 0.00000 -0.00303 -0.00303 2.08598 R7 3.61598 0.01157 0.00000 0.10100 0.10070 3.71668 R8 2.08167 0.00154 0.00000 0.00254 0.00254 2.08421 R9 2.66111 0.00063 0.00000 -0.01041 -0.01019 2.65092 R10 2.07913 -0.00041 0.00000 0.00008 0.00008 2.07921 R11 2.08724 -0.00061 0.00000 -0.00198 -0.00198 2.08526 R12 4.31459 0.00332 0.00000 0.02233 0.02298 4.33757 R13 2.59279 0.00326 0.00000 0.00343 0.00320 2.59599 R14 2.07443 -0.00007 0.00000 0.00006 0.00006 2.07449 R15 2.06879 0.00003 0.00000 0.00171 0.00171 2.07050 R16 2.08650 0.00049 0.00000 -0.00170 -0.00170 2.08480 R17 2.09443 0.00085 0.00000 -0.00303 -0.00303 2.09140 A1 2.17539 -0.00250 0.00000 -0.00785 -0.00875 2.16664 A2 1.66908 -0.00106 0.00000 0.01296 0.01302 1.68210 A3 2.08056 0.00258 0.00000 0.00384 0.00311 2.08367 A4 2.02273 -0.00029 0.00000 -0.00196 -0.00222 2.02051 A5 1.95063 -0.00188 0.00000 -0.07695 -0.07729 1.87333 A6 2.04349 0.00064 0.00000 0.02090 0.02136 2.06485 A7 1.82571 -0.00121 0.00000 -0.04195 -0.04125 1.78446 A8 2.10634 -0.00042 0.00000 -0.00057 -0.00241 2.10393 A9 1.73737 0.00113 0.00000 0.03369 0.03375 1.77112 A10 1.98040 0.00040 0.00000 0.00194 0.00218 1.98258 A11 1.66535 -0.00089 0.00000 -0.02829 -0.02906 1.63628 A12 2.11801 0.00222 0.00000 0.00020 -0.00044 2.11757 A13 2.08231 -0.00058 0.00000 0.00306 0.00342 2.08573 A14 2.07213 -0.00169 0.00000 -0.00535 -0.00511 2.06701 A15 2.14389 0.00123 0.00000 -0.00917 -0.00980 2.13409 A16 2.08587 -0.00050 0.00000 0.00042 0.00057 2.08645 A17 2.05090 -0.00077 0.00000 0.00738 0.00767 2.05858 A18 1.89985 -0.00007 0.00000 0.02192 0.02056 1.92041 A19 1.53510 -0.00094 0.00000 -0.00065 -0.00104 1.53406 A20 1.33070 0.00202 0.00000 0.02609 0.02815 1.35885 A21 1.80634 -0.00022 0.00000 -0.00128 0.00093 1.80728 A22 1.17822 0.00102 0.00000 -0.00078 -0.00039 1.17783 A23 1.75951 0.00101 0.00000 0.05285 0.05074 1.81025 A24 2.09861 0.00149 0.00000 0.01062 0.01052 2.10913 A25 2.15859 -0.00162 0.00000 -0.01345 -0.01463 2.14395 A26 2.02333 0.00003 0.00000 -0.00111 -0.00130 2.02203 A27 1.91644 -0.00075 0.00000 -0.01055 -0.01087 1.90557 A28 1.69960 -0.00043 0.00000 0.00260 0.00276 1.70236 A29 1.66986 -0.00124 0.00000 -0.02422 -0.02406 1.64580 A30 2.09754 -0.00059 0.00000 -0.01966 -0.02009 2.07745 A31 2.02915 0.00191 0.00000 0.03032 0.03050 2.05964 A32 1.96335 0.00024 0.00000 0.01060 0.01046 1.97381 D1 0.31603 0.00173 0.00000 0.07031 0.06935 0.38538 D2 -2.90372 0.00107 0.00000 0.04939 0.04857 -2.85515 D3 -0.85806 -0.00263 0.00000 -0.08334 -0.08388 -0.94193 D4 2.20538 -0.00329 0.00000 -0.10426 -0.10465 2.10072 D5 -2.93173 -0.00070 0.00000 -0.00003 -0.00018 -2.93191 D6 0.13170 -0.00135 0.00000 -0.02095 -0.02095 0.11075 D7 0.74347 -0.00159 0.00000 0.00230 0.00220 0.74567 D8 2.86152 -0.00037 0.00000 0.01706 0.01672 2.87824 D9 -1.37379 -0.00039 0.00000 0.01174 0.01119 -1.36260 D10 2.91753 0.00004 0.00000 -0.01651 -0.01617 2.90136 D11 -1.24761 0.00127 0.00000 -0.00176 -0.00164 -1.24925 D12 0.80027 0.00124 0.00000 -0.00708 -0.00717 0.79310 D13 3.10471 -0.00065 0.00000 -0.04855 -0.04829 3.05642 D14 0.12204 -0.00012 0.00000 -0.03271 -0.03283 0.08921 D15 1.20216 -0.00154 0.00000 -0.07233 -0.07213 1.13003 D16 -1.78050 -0.00100 0.00000 -0.05649 -0.05667 -1.83717 D17 -0.64003 0.00059 0.00000 -0.00807 -0.00801 -0.64804 D18 2.66049 0.00112 0.00000 0.00777 0.00744 2.66793 D19 -1.03344 0.00099 0.00000 -0.01342 -0.01318 -1.04663 D20 1.16276 -0.00023 0.00000 -0.03892 -0.03902 1.12374 D21 -3.13755 -0.00029 0.00000 -0.03214 -0.03229 3.11334 D22 3.13103 0.00027 0.00000 -0.03508 -0.03475 3.09628 D23 -0.95595 -0.00096 0.00000 -0.06057 -0.06058 -1.01654 D24 1.02692 -0.00102 0.00000 -0.05379 -0.05386 0.97306 D25 1.12503 -0.00015 0.00000 -0.03674 -0.03586 1.08917 D26 -2.96195 -0.00137 0.00000 -0.06224 -0.06170 -3.02366 D27 -0.97908 -0.00143 0.00000 -0.05546 -0.05498 -1.03406 D28 -0.02627 0.00010 0.00000 0.06538 0.06460 0.03832 D29 -3.09118 0.00074 0.00000 0.08618 0.08534 -3.00584 D30 2.95729 -0.00033 0.00000 0.05037 0.05005 3.00735 D31 -0.10761 0.00030 0.00000 0.07117 0.07080 -0.03681 D32 0.13888 -0.00131 0.00000 0.02632 0.02557 0.16445 D33 -1.80807 0.00020 0.00000 0.04313 0.04212 -1.76595 D34 2.00902 -0.00230 0.00000 0.00585 0.00472 2.01374 D35 -0.33814 0.00041 0.00000 0.00740 0.00923 -0.32891 D36 -2.28509 0.00192 0.00000 0.02421 0.02577 -2.25932 D37 1.53199 -0.00059 0.00000 -0.01307 -0.01162 1.52037 D38 -1.58796 -0.00074 0.00000 0.00836 0.00857 -1.57939 D39 2.74827 0.00077 0.00000 0.02517 0.02511 2.77339 D40 0.28218 -0.00174 0.00000 -0.01211 -0.01228 0.26989 D41 1.63520 0.00067 0.00000 0.06874 0.06887 1.70407 D42 -0.31176 0.00218 0.00000 0.08555 0.08542 -0.22634 D43 -2.77786 -0.00032 0.00000 0.04827 0.04802 -2.72984 Item Value Threshold Converged? Maximum Force 0.016061 0.000450 NO RMS Force 0.002588 0.000300 NO Maximum Displacement 0.247881 0.001800 NO RMS Displacement 0.060027 0.001200 NO Predicted change in Energy=-4.703415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133255 -0.056769 1.848322 2 6 0 -1.705237 2.326197 0.340970 3 6 0 -1.686464 1.070536 -0.247978 4 6 0 -1.877269 -0.093860 0.510731 5 1 0 -2.552654 0.822358 2.377235 6 1 0 -1.468655 3.202556 -0.287133 7 1 0 -1.357414 0.966939 -1.292767 8 1 0 -1.722299 -1.066515 0.013158 9 6 0 -0.295134 1.234369 2.426716 10 6 0 -0.134558 2.256119 1.522616 11 1 0 -0.776256 1.412083 3.397309 12 1 0 0.152849 0.243902 2.289730 13 1 0 0.633636 2.159717 0.736680 14 1 0 -0.256925 3.294683 1.884897 15 1 0 -2.078537 -0.984842 2.433555 16 1 0 -2.404851 2.548909 1.163994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851988 0.000000 3 C 2.421758 1.387046 0.000000 4 C 1.362371 2.432095 1.402805 0.000000 5 H 1.108381 2.669461 2.775539 2.186192 0.000000 6 H 3.952854 1.103852 2.143474 3.416124 3.733531 7 H 3.393575 2.153523 1.100268 2.155956 3.862436 8 H 2.134549 3.408555 2.153244 1.103473 3.137864 9 C 2.319539 2.744233 3.019375 2.817506 2.295342 10 C 3.074138 1.966781 2.636100 3.095699 2.938236 11 H 2.529492 3.322622 3.772698 3.436921 2.131646 12 H 2.347661 3.403835 3.241351 2.720349 2.768034 13 H 3.715406 2.377946 2.745675 3.381465 3.825231 14 H 3.841117 2.327935 3.396994 3.999509 3.409569 15 H 1.098550 3.934622 3.401311 2.128758 1.869206 16 H 2.707698 1.102918 2.166871 2.772963 2.115367 6 7 8 9 10 6 H 0.000000 7 H 2.453907 0.000000 8 H 4.287129 2.444077 0.000000 9 C 3.551885 3.877436 3.627138 0.000000 10 C 2.439415 3.329225 3.979859 1.373738 0.000000 11 H 4.154554 4.746863 4.300107 1.097775 2.153752 12 H 4.245365 3.954485 3.227406 1.095663 2.172575 13 H 2.560338 3.083124 4.059863 2.138949 1.103227 14 H 2.488873 4.089868 4.966969 2.130710 1.106724 15 H 5.030746 4.267897 2.447835 2.847011 3.887505 16 H 1.846479 3.104098 3.855073 2.788080 2.317016 11 12 13 14 15 11 H 0.000000 12 H 1.858659 0.000000 13 H 3.102531 2.512661 0.000000 14 H 2.470077 3.104685 1.843814 0.000000 15 H 2.893097 2.551388 4.485925 4.683336 0.000000 16 H 2.988711 3.622453 3.092971 2.385260 3.769041 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 -1.209103 -1.032691 0.455402 2 6 0 0.454868 1.281597 0.550831 3 6 0 -0.679673 1.224294 -0.245051 4 6 0 -1.476160 0.070735 -0.297715 5 1 0 -0.608875 -1.019517 1.387100 6 1 0 1.090081 2.182494 0.492717 7 1 0 -0.874096 2.028665 -0.970157 8 1 0 -2.288206 0.036595 -1.044086 9 6 0 0.989160 -1.291968 -0.237908 10 6 0 1.616269 -0.070466 -0.280613 11 1 0 1.134998 -1.970076 0.612981 12 1 0 0.430056 -1.702789 -1.085909 13 1 0 1.747011 0.430414 -1.254849 14 1 0 2.459265 0.105547 0.414524 15 1 0 -1.733771 -1.973186 0.238599 16 1 0 0.471369 0.792845 1.539404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389452 3.7114115 2.4228287 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 142.1658844573 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.009240 -0.003492 -0.010108 Ang= 1.62 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) = 0.116506547555 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688184 0.004901302 0.009324470 2 6 -0.007262023 -0.001322023 -0.010615995 3 6 -0.000051769 0.005286174 0.000355612 4 6 -0.004191601 -0.000494495 -0.004661257 5 1 -0.002147059 -0.007180007 -0.005422714 6 1 0.000807299 -0.000174618 0.000958142 7 1 0.000498846 -0.000271972 -0.000317665 8 1 0.001640633 0.000311149 0.000088327 9 6 -0.005231624 -0.006928110 0.000825165 10 6 0.013718684 0.004254081 0.008630484 11 1 0.002121313 0.000265952 0.000946123 12 1 0.004862070 0.001469186 0.000841551 13 1 -0.002213265 -0.001072776 -0.002623947 14 1 -0.002591721 -0.000064724 -0.001685017 15 1 -0.001264257 0.001617990 0.001846635 16 1 0.000616290 -0.000597111 0.001510084 ------------------------------------------------------------------- Cartesian Forces: Max 0.013718684 RMS 0.004229296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008311284 RMS 0.001837222 Search for a saddle point. Step number 42 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 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04230 0.00036 0.00567 0.00971 0.01377 Eigenvalues --- 0.01658 0.01864 0.01958 0.02164 0.02383 Eigenvalues --- 0.02940 0.03350 0.03390 0.03871 0.04332 Eigenvalues --- 0.05192 0.05272 0.05649 0.05794 0.06253 Eigenvalues --- 0.07480 0.08387 0.08998 0.10253 0.10814 Eigenvalues --- 0.11509 0.12006 0.16091 0.33528 0.36232 Eigenvalues --- 0.37566 0.38109 0.38672 0.38866 0.39908 Eigenvalues --- 0.40307 0.40986 0.42418 0.44858 0.46459 Eigenvalues --- 0.53196 0.62515 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D17 R5 1 0.47138 0.34993 0.31800 0.30544 -0.15961 D31 D16 D36 D39 D29 1 -0.15327 0.15233 0.15162 0.15090 -0.14519 RFO step: Lambda0=8.061289822D-04 Lambda=-6.69408649D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.05179874 RMS(Int)= 0.00216842 Iteration 2 RMS(Cart)= 0.00203593 RMS(Int)= 0.00089732 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00089731 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57451 0.00610 0.00000 0.02303 0.02343 2.59794 R2 2.09454 -0.00770 0.00000 -0.00716 -0.00548 2.08906 R3 4.38329 0.00017 0.00000 -0.18235 -0.18267 4.20062 R4 2.07596 -0.00045 0.00000 -0.00018 -0.00018 2.07578 R5 2.62114 -0.00370 0.00000 0.01494 0.01478 2.63592 R6 2.08598 -0.00051 0.00000 -0.00554 -0.00554 2.08044 R7 3.71668 0.00831 0.00000 0.07328 0.07269 3.78936 R8 2.08421 0.00062 0.00000 -0.00067 -0.00067 2.08354 R9 2.65092 0.00279 0.00000 -0.00512 -0.00485 2.64607 R10 2.07921 0.00048 0.00000 -0.00047 -0.00047 2.07874 R11 2.08526 -0.00008 0.00000 -0.00088 -0.00088 2.08438 R12 4.33757 0.00343 0.00000 0.08727 0.08717 4.42474 R13 2.59599 0.00453 0.00000 0.00946 0.00916 2.60515 R14 2.07449 -0.00005 0.00000 0.00103 0.00103 2.07553 R15 2.07050 0.00055 0.00000 0.00409 0.00409 2.07459 R16 2.08480 0.00042 0.00000 -0.00186 -0.00186 2.08294 R17 2.09140 -0.00033 0.00000 -0.00590 -0.00590 2.08550 A1 2.16664 -0.00163 0.00000 -0.01557 -0.01721 2.14943 A2 1.68210 0.00007 0.00000 0.03386 0.03455 1.71665 A3 2.08367 0.00178 0.00000 0.00833 0.00806 2.09173 A4 2.02051 -0.00046 0.00000 -0.00344 -0.00385 2.01667 A5 1.87333 -0.00129 0.00000 -0.10096 -0.10174 1.77159 A6 2.06485 0.00052 0.00000 0.01456 0.01465 2.07950 A7 1.78446 -0.00008 0.00000 -0.01501 -0.01418 1.77028 A8 2.10393 0.00000 0.00000 -0.00835 -0.00931 2.09463 A9 1.77112 -0.00013 0.00000 0.00448 0.00424 1.77536 A10 1.98258 0.00030 0.00000 0.01356 0.01354 1.99613 A11 1.63628 -0.00136 0.00000 -0.02664 -0.02726 1.60903 A12 2.11757 -0.00019 0.00000 -0.02422 -0.02432 2.09325 A13 2.08573 0.00034 0.00000 0.00930 0.00947 2.09520 A14 2.06701 -0.00023 0.00000 0.01355 0.01353 2.08055 A15 2.13409 0.00104 0.00000 -0.00503 -0.00511 2.12898 A16 2.08645 -0.00023 0.00000 -0.00511 -0.00585 2.08060 A17 2.05858 -0.00091 0.00000 0.00549 0.00500 2.06358 A18 1.92041 -0.00074 0.00000 -0.01601 -0.01766 1.90275 A19 1.53406 -0.00013 0.00000 0.02317 0.02376 1.55782 A20 1.35885 0.00311 0.00000 0.09546 0.09782 1.45668 A21 1.80728 -0.00053 0.00000 -0.03668 -0.03316 1.77412 A22 1.17783 0.00173 0.00000 0.03372 0.03342 1.21125 A23 1.81025 0.00142 0.00000 0.10525 0.10289 1.91313 A24 2.10913 0.00041 0.00000 -0.00700 -0.00808 2.10105 A25 2.14395 -0.00110 0.00000 -0.01856 -0.02035 2.12361 A26 2.02203 0.00040 0.00000 0.01209 0.00908 2.03111 A27 1.90557 0.00080 0.00000 0.01987 0.01984 1.92542 A28 1.70236 -0.00163 0.00000 -0.03488 -0.03446 1.66790 A29 1.64580 -0.00163 0.00000 -0.04015 -0.04045 1.60536 A30 2.07745 0.00048 0.00000 0.00262 0.00225 2.07969 A31 2.05964 0.00073 0.00000 0.01692 0.01719 2.07683 A32 1.97381 0.00018 0.00000 0.01244 0.01112 1.98492 D1 0.38538 0.00217 0.00000 0.11132 0.11061 0.49599 D2 -2.85515 0.00098 0.00000 0.05541 0.05507 -2.80008 D3 -0.94193 -0.00090 0.00000 -0.06028 -0.06154 -1.00347 D4 2.10072 -0.00209 0.00000 -0.11619 -0.11708 1.98364 D5 -2.93191 -0.00006 0.00000 0.03589 0.03538 -2.89653 D6 0.11075 -0.00125 0.00000 -0.02002 -0.02016 0.09059 D7 0.74567 -0.00075 0.00000 0.01718 0.01803 0.76370 D8 2.87824 -0.00050 0.00000 0.01608 0.01549 2.89372 D9 -1.36260 -0.00053 0.00000 0.00814 0.00920 -1.35339 D10 2.90136 0.00080 0.00000 0.00714 0.00743 2.90879 D11 -1.24925 0.00105 0.00000 0.00604 0.00488 -1.24437 D12 0.79310 0.00103 0.00000 -0.00190 -0.00140 0.79170 D13 3.05642 -0.00124 0.00000 -0.06183 -0.06143 2.99499 D14 0.08921 -0.00068 0.00000 -0.05410 -0.05425 0.03496 D15 1.13003 -0.00125 0.00000 -0.06372 -0.06345 1.06658 D16 -1.83717 -0.00069 0.00000 -0.05599 -0.05628 -1.89345 D17 -0.64804 0.00044 0.00000 -0.01882 -0.01871 -0.66675 D18 2.66793 0.00101 0.00000 -0.01109 -0.01153 2.65640 D19 -1.04663 0.00028 0.00000 -0.00053 -0.00008 -1.04670 D20 1.12374 0.00032 0.00000 -0.00750 -0.00759 1.11615 D21 3.11334 -0.00002 0.00000 -0.00691 -0.00623 3.10710 D22 3.09628 -0.00020 0.00000 -0.01245 -0.01227 3.08401 D23 -1.01654 -0.00017 0.00000 -0.01942 -0.01979 -1.03633 D24 0.97306 -0.00051 0.00000 -0.01883 -0.01843 0.95463 D25 1.08917 -0.00014 0.00000 -0.02043 -0.02006 1.06911 D26 -3.02366 -0.00011 0.00000 -0.02741 -0.02757 -3.05123 D27 -1.03406 -0.00045 0.00000 -0.02682 -0.02622 -1.06027 D28 0.03832 -0.00060 0.00000 0.03380 0.03282 0.07114 D29 -3.00584 0.00053 0.00000 0.08942 0.08842 -2.91742 D30 3.00735 -0.00111 0.00000 0.02579 0.02535 3.03269 D31 -0.03681 0.00003 0.00000 0.08141 0.08095 0.04413 D32 0.16445 -0.00137 0.00000 -0.00345 -0.00406 0.16039 D33 -1.76595 -0.00014 0.00000 0.02538 0.02458 -1.74137 D34 2.01374 -0.00249 0.00000 -0.03172 -0.03263 1.98110 D35 -0.32891 0.00084 0.00000 0.00024 0.00199 -0.32693 D36 -2.25932 0.00207 0.00000 0.02907 0.03063 -2.22869 D37 1.52037 -0.00029 0.00000 -0.02803 -0.02659 1.49378 D38 -1.57939 -0.00091 0.00000 -0.01854 -0.01828 -1.59768 D39 2.77339 0.00032 0.00000 0.01029 0.01035 2.78374 D40 0.26989 -0.00203 0.00000 -0.04681 -0.04686 0.22303 D41 1.70407 0.00164 0.00000 0.09828 0.09833 1.80240 D42 -0.22634 0.00286 0.00000 0.12711 0.12697 -0.09937 D43 -2.72984 0.00051 0.00000 0.07001 0.06976 -2.66008 Item Value Threshold Converged? Maximum Force 0.008311 0.000450 NO RMS Force 0.001837 0.000300 NO Maximum Displacement 0.168397 0.001800 NO RMS Displacement 0.051528 0.001200 NO Predicted change in Energy=-3.129314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105355 0.000042 1.852907 2 6 0 -1.723188 2.341272 0.317027 3 6 0 -1.713901 1.082416 -0.283685 4 6 0 -1.864182 -0.067427 0.501140 5 1 0 -2.631149 0.846436 2.331705 6 1 0 -1.466004 3.225331 -0.286564 7 1 0 -1.420132 0.977670 -1.338566 8 1 0 -1.640101 -1.045205 0.042490 9 6 0 -0.316248 1.180515 2.441755 10 6 0 -0.140316 2.209186 1.540986 11 1 0 -0.781035 1.370877 3.418508 12 1 0 0.200755 0.218896 2.326796 13 1 0 0.606635 2.098066 0.738081 14 1 0 -0.271139 3.249631 1.884927 15 1 0 -1.989426 -0.898229 2.474418 16 1 0 -2.408240 2.546909 1.156112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826011 0.000000 3 C 2.426890 1.394869 0.000000 4 C 1.374769 2.419836 1.400240 0.000000 5 H 1.105481 2.667931 2.781599 2.185029 0.000000 6 H 3.922830 1.100921 2.157209 3.409000 3.724518 7 H 3.407460 2.166158 1.100020 2.161926 3.867126 8 H 2.141638 3.398602 2.153742 1.103006 3.130652 9 C 2.222873 2.800233 3.064487 2.778389 2.341471 10 C 2.973044 2.005245 2.659927 3.039072 2.947299 11 H 2.466600 3.383563 3.828796 3.428259 2.208868 12 H 2.364447 3.499315 3.350550 2.771094 2.900605 13 H 3.605472 2.380023 2.731381 3.294000 3.819615 14 H 3.731648 2.322040 3.388401 3.931351 3.397735 15 H 1.098456 3.901229 3.406758 2.144702 1.864411 16 H 2.657780 1.102564 2.167917 2.749498 2.079258 6 7 8 9 10 6 H 0.000000 7 H 2.482095 0.000000 8 H 4.286731 2.459211 0.000000 9 C 3.598185 3.943416 3.530282 0.000000 10 C 2.475871 3.383250 3.884058 1.378586 0.000000 11 H 4.199493 4.815891 4.239450 1.098322 2.153687 12 H 4.318146 4.078957 3.194488 1.097825 2.166813 13 H 2.572247 3.110552 3.925789 2.143855 1.102243 14 H 2.478641 4.107663 4.869727 2.143206 1.103601 15 H 4.990064 4.287416 2.461281 2.668664 3.734505 16 H 1.851858 3.108421 3.838420 2.810043 2.325009 11 12 13 14 15 11 H 0.000000 12 H 1.866228 0.000000 13 H 3.104693 2.493999 0.000000 14 H 2.478221 3.098917 1.847118 0.000000 15 H 2.738677 2.463057 4.328069 4.528217 0.000000 16 H 3.024778 3.687411 3.076635 2.364781 3.712453 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 -0.913963 -1.225430 0.475664 2 6 0 0.175746 1.381230 0.540383 3 6 0 -0.936451 1.090437 -0.249628 4 6 0 -1.435794 -0.216803 -0.299161 5 1 0 -0.436038 -1.048578 1.456683 6 1 0 0.642492 2.375390 0.464084 7 1 0 -1.316774 1.837650 -0.961717 8 1 0 -2.169098 -0.465863 -1.084563 9 6 0 1.192935 -1.113228 -0.224017 10 6 0 1.573151 0.210028 -0.294215 11 1 0 1.494792 -1.733324 0.630779 12 1 0 0.798983 -1.646985 -1.098731 13 1 0 1.568972 0.718840 -1.271984 14 1 0 2.350582 0.580554 0.395892 15 1 0 -1.163648 -2.271507 0.252085 16 1 0 0.295990 0.896419 1.523310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4388724 3.8267969 2.4516771 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 142.2955632579 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994977 0.007477 -0.002635 -0.099789 Ang= 11.49 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) = 0.113804953629 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005426947 0.006060650 0.006130916 2 6 -0.001750316 -0.005837005 -0.005855004 3 6 -0.000424658 0.003855831 0.007439507 4 6 -0.001570531 0.001583552 -0.004438850 5 1 -0.001436833 -0.005069083 -0.003758263 6 1 0.000068572 -0.000185275 -0.000038818 7 1 0.000658397 -0.000079539 0.000527029 8 1 -0.000383006 0.000304472 -0.000438529 9 6 -0.008169683 -0.009186779 -0.000728011 10 6 0.006093577 0.006117057 -0.000999065 11 1 0.002347038 -0.000187609 0.000994155 12 1 0.003073002 0.001817333 0.001358318 13 1 -0.000311371 -0.000567384 -0.000917979 14 1 -0.001014378 0.000474074 0.000251267 15 1 -0.002420509 0.000419603 0.000266829 16 1 -0.000186248 0.000480102 0.000206498 ------------------------------------------------------------------- Cartesian Forces: Max 0.009186779 RMS 0.003448028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007019047 RMS 0.001460309 Search for a saddle point. Step number 43 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 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04409 0.00054 0.00677 0.00978 0.01435 Eigenvalues --- 0.01654 0.01877 0.01977 0.02159 0.02389 Eigenvalues --- 0.02970 0.03359 0.03503 0.03909 0.04490 Eigenvalues --- 0.05184 0.05306 0.05662 0.05788 0.06306 Eigenvalues --- 0.07522 0.08381 0.09136 0.10188 0.10837 Eigenvalues --- 0.11478 0.11954 0.16079 0.33513 0.36231 Eigenvalues --- 0.37570 0.38113 0.38672 0.38867 0.39898 Eigenvalues --- 0.40305 0.40989 0.42422 0.44874 0.46502 Eigenvalues --- 0.53157 0.62554 Eigenvectors required to have negative eigenvalues: R7 R3 D18 D17 D1 1 -0.45302 -0.38302 -0.31268 -0.29881 0.16492 D31 D16 D29 R5 D39 1 0.16145 -0.15394 0.15231 0.15061 -0.14986 RFO step: Lambda0=2.995360174D-07 Lambda=-3.55817547D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.03906020 RMS(Int)= 0.00205015 Iteration 2 RMS(Cart)= 0.00149958 RMS(Int)= 0.00116814 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00116814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59794 0.00172 0.00000 0.01133 0.01123 2.60917 R2 2.08906 -0.00502 0.00000 -0.00043 0.00166 2.09072 R3 4.20062 -0.00263 0.00000 -0.19345 -0.19296 4.00766 R4 2.07578 -0.00045 0.00000 0.00149 0.00149 2.07727 R5 2.63592 -0.00702 0.00000 -0.03024 -0.02987 2.60605 R6 2.08044 -0.00011 0.00000 -0.00475 -0.00475 2.07569 R7 3.78936 0.00174 0.00000 0.11477 0.11444 3.90380 R8 2.08354 0.00036 0.00000 -0.00227 -0.00227 2.08128 R9 2.64607 -0.00280 0.00000 -0.01497 -0.01468 2.63139 R10 2.07874 -0.00032 0.00000 0.00162 0.00162 2.08035 R11 2.08438 -0.00017 0.00000 -0.00169 -0.00169 2.08269 R12 4.42474 0.00171 0.00000 0.07721 0.07592 4.50066 R13 2.60515 0.00612 0.00000 0.02105 0.02082 2.62597 R14 2.07553 -0.00014 0.00000 0.00239 0.00239 2.07792 R15 2.07459 -0.00029 0.00000 0.00387 0.00387 2.07846 R16 2.08294 0.00051 0.00000 -0.00368 -0.00368 2.07925 R17 2.08550 0.00065 0.00000 -0.00562 -0.00562 2.07988 A1 2.14943 -0.00154 0.00000 -0.01317 -0.01677 2.13266 A2 1.71665 -0.00080 0.00000 0.01155 0.01104 1.72769 A3 2.09173 0.00088 0.00000 -0.00043 -0.00122 2.09051 A4 2.01667 -0.00007 0.00000 -0.01512 -0.01889 1.99778 A5 1.77159 0.00077 0.00000 -0.01941 -0.01976 1.75183 A6 2.07950 0.00047 0.00000 0.01769 0.01678 2.09629 A7 1.77028 -0.00061 0.00000 -0.04087 -0.04041 1.72987 A8 2.09463 -0.00023 0.00000 0.00670 0.00520 2.09983 A9 1.77536 -0.00021 0.00000 -0.00866 -0.00852 1.76684 A10 1.99613 -0.00015 0.00000 0.01233 0.01164 2.00776 A11 1.60903 0.00064 0.00000 -0.02361 -0.02375 1.58527 A12 2.09325 0.00269 0.00000 0.00700 0.00711 2.10036 A13 2.09520 -0.00124 0.00000 -0.00351 -0.00349 2.09171 A14 2.08055 -0.00139 0.00000 -0.00290 -0.00299 2.07756 A15 2.12898 -0.00015 0.00000 -0.01868 -0.01919 2.10979 A16 2.08060 0.00052 0.00000 0.00863 0.00872 2.08932 A17 2.06358 -0.00037 0.00000 0.00760 0.00787 2.07145 A18 1.90275 -0.00004 0.00000 0.02250 0.02191 1.92466 A19 1.55782 0.00006 0.00000 0.00876 0.00814 1.56596 A20 1.45668 0.00199 0.00000 0.10266 0.10502 1.56170 A21 1.77412 0.00011 0.00000 0.00812 0.00986 1.78398 A22 1.21125 0.00131 0.00000 0.02221 0.02273 1.23398 A23 1.91313 0.00093 0.00000 0.10326 0.10169 2.01482 A24 2.10105 0.00053 0.00000 0.00588 0.00403 2.10509 A25 2.12361 -0.00084 0.00000 -0.02053 -0.02557 2.09804 A26 2.03111 -0.00020 0.00000 -0.01976 -0.02352 2.00759 A27 1.92542 -0.00132 0.00000 -0.03022 -0.03066 1.89476 A28 1.66790 0.00046 0.00000 -0.01561 -0.01625 1.65165 A29 1.60536 0.00018 0.00000 -0.01630 -0.01569 1.58966 A30 2.07969 -0.00031 0.00000 -0.01328 -0.01439 2.06530 A31 2.07683 0.00060 0.00000 0.01861 0.01800 2.09483 A32 1.98492 0.00016 0.00000 0.03225 0.03169 2.01661 D1 0.49599 0.00210 0.00000 0.10646 0.10615 0.60214 D2 -2.80008 0.00212 0.00000 0.08847 0.08830 -2.71178 D3 -1.00347 -0.00074 0.00000 -0.05123 -0.05228 -1.05576 D4 1.98364 -0.00072 0.00000 -0.06922 -0.07013 1.91351 D5 -2.89653 -0.00145 0.00000 -0.03527 -0.03528 -2.93180 D6 0.09059 -0.00143 0.00000 -0.05326 -0.05312 0.03747 D7 0.76370 -0.00067 0.00000 0.02313 0.02455 0.78825 D8 2.89372 -0.00008 0.00000 0.03745 0.03705 2.93078 D9 -1.35339 -0.00044 0.00000 0.00894 0.00865 -1.34474 D10 2.90879 0.00024 0.00000 0.02062 0.02083 2.92963 D11 -1.24437 0.00082 0.00000 0.03494 0.03333 -1.21104 D12 0.79170 0.00047 0.00000 0.00643 0.00493 0.79663 D13 2.99499 0.00026 0.00000 -0.04221 -0.04229 2.95270 D14 0.03496 0.00003 0.00000 -0.04565 -0.04601 -0.01105 D15 1.06658 0.00072 0.00000 -0.01172 -0.01154 1.05504 D16 -1.89345 0.00049 0.00000 -0.01515 -0.01526 -1.90871 D17 -0.66675 0.00041 0.00000 0.03973 0.04000 -0.62675 D18 2.65640 0.00018 0.00000 0.03629 0.03628 2.69268 D19 -1.04670 0.00087 0.00000 -0.00354 -0.00348 -1.05018 D20 1.11615 0.00027 0.00000 -0.03758 -0.03753 1.07861 D21 3.10710 0.00049 0.00000 -0.00833 -0.00853 3.09857 D22 3.08401 0.00067 0.00000 -0.00395 -0.00396 3.08005 D23 -1.03633 0.00007 0.00000 -0.03799 -0.03802 -1.07435 D24 0.95463 0.00029 0.00000 -0.00874 -0.00902 0.94561 D25 1.06911 0.00070 0.00000 -0.00958 -0.00920 1.05990 D26 -3.05123 0.00010 0.00000 -0.04362 -0.04326 -3.09449 D27 -1.06027 0.00032 0.00000 -0.01437 -0.01426 -1.07453 D28 0.07114 -0.00044 0.00000 -0.00178 -0.00223 0.06891 D29 -2.91742 -0.00054 0.00000 0.01593 0.01533 -2.90209 D30 3.03269 -0.00020 0.00000 0.00156 0.00139 3.03409 D31 0.04413 -0.00030 0.00000 0.01926 0.01895 0.06309 D32 0.16039 -0.00077 0.00000 -0.00412 -0.00543 0.15497 D33 -1.74137 -0.00022 0.00000 0.04536 0.04400 -1.69738 D34 1.98110 -0.00111 0.00000 -0.03501 -0.03655 1.94455 D35 -0.32693 0.00054 0.00000 -0.00222 -0.00034 -0.32727 D36 -2.22869 0.00109 0.00000 0.04725 0.04908 -2.17961 D37 1.49378 0.00020 0.00000 -0.03312 -0.03146 1.46232 D38 -1.59768 -0.00105 0.00000 -0.03265 -0.03238 -1.63006 D39 2.78374 -0.00051 0.00000 0.01683 0.01704 2.80079 D40 0.22303 -0.00140 0.00000 -0.06355 -0.06350 0.15953 D41 1.80240 0.00134 0.00000 0.12944 0.12866 1.93106 D42 -0.09937 0.00189 0.00000 0.17892 0.17809 0.07872 D43 -2.66008 0.00100 0.00000 0.09854 0.09754 -2.56254 Item Value Threshold Converged? Maximum Force 0.007019 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.139508 0.001800 NO RMS Displacement 0.038831 0.001200 NO Predicted change in Energy=-2.114274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076090 0.050717 1.862909 2 6 0 -1.762957 2.348884 0.296150 3 6 0 -1.721982 1.097281 -0.281452 4 6 0 -1.837836 -0.045092 0.506289 5 1 0 -2.704973 0.851427 2.295806 6 1 0 -1.495938 3.236630 -0.293009 7 1 0 -1.431011 0.990633 -1.337807 8 1 0 -1.576011 -1.020587 0.065261 9 6 0 -0.344134 1.136546 2.427650 10 6 0 -0.125076 2.186900 1.544606 11 1 0 -0.788118 1.319906 3.416764 12 1 0 0.248472 0.213442 2.347522 13 1 0 0.595945 2.039693 0.726618 14 1 0 -0.253670 3.226437 1.882548 15 1 0 -1.968743 -0.838500 2.500174 16 1 0 -2.420900 2.542068 1.158004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.798993 0.000000 3 C 2.412254 1.379063 0.000000 4 C 1.380711 2.404347 1.392470 0.000000 5 H 1.106359 2.669906 2.769291 2.181294 0.000000 6 H 3.890322 1.098408 2.151289 3.394918 3.721952 7 H 3.397669 2.150547 1.100875 2.153816 3.852987 8 H 2.151584 3.382543 2.151018 1.102111 3.123191 9 C 2.120761 2.833040 3.039612 2.705373 2.381646 10 C 2.910507 2.065802 2.659298 2.998906 3.000610 11 H 2.384151 3.427440 3.820794 3.381715 2.269439 12 H 2.380108 3.579677 3.402259 2.794577 3.022009 13 H 3.519511 2.417711 2.697617 3.212190 3.843227 14 H 3.661529 2.358963 3.372260 3.886717 3.438072 15 H 1.099244 3.880656 3.397879 2.149933 1.854630 16 H 2.612014 1.101363 2.155905 2.730950 2.057561 6 7 8 9 10 6 H 0.000000 7 H 2.477968 0.000000 8 H 4.273016 2.456548 0.000000 9 C 3.624774 3.921895 3.428065 0.000000 10 C 2.521513 3.383021 3.818593 1.389603 0.000000 11 H 4.235240 4.809125 4.163083 1.099586 2.167090 12 H 4.376647 4.123874 3.171795 1.099874 2.163041 13 H 2.616921 3.077488 3.810525 2.143113 1.100293 14 H 2.505271 4.093365 4.805032 2.161704 1.100626 15 H 4.963074 4.285439 2.473095 2.558402 3.669505 16 H 1.855643 3.100952 3.821051 2.810774 2.355083 11 12 13 14 15 11 H 0.000000 12 H 1.855279 0.000000 13 H 3.109761 2.466426 0.000000 14 H 2.504858 3.089739 1.861822 0.000000 15 H 2.625401 2.458847 4.243480 4.454958 0.000000 16 H 3.043297 3.736710 3.088662 2.385416 3.665257 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 -0.539721 -1.377061 0.487309 2 6 0 -0.210392 1.401854 0.546755 3 6 0 -1.170263 0.828063 -0.260230 4 6 0 -1.304606 -0.556711 -0.317886 5 1 0 -0.244368 -1.086753 1.513232 6 1 0 0.013969 2.473557 0.459487 7 1 0 -1.718892 1.448756 -0.985263 8 1 0 -1.910035 -0.996230 -1.127162 9 6 0 1.385830 -0.815777 -0.201779 10 6 0 1.475792 0.566983 -0.306072 11 1 0 1.838648 -1.343714 0.649883 12 1 0 1.231887 -1.429748 -1.101259 13 1 0 1.314213 1.027912 -1.292014 14 1 0 2.126890 1.129822 0.379976 15 1 0 -0.511409 -2.458868 0.294362 16 1 0 0.039252 0.951155 1.520177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4137693 3.9179930 2.5003237 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 142.6275541821 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992262 0.006133 0.003359 -0.123965 Ang= 14.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112268109067 A.U. after 14 cycles NFock= 13 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 0.005392975 0.004232118 0.011230781 2 6 0.005419557 0.011074987 0.008321717 3 6 0.000408007 -0.011253343 -0.006139845 4 6 -0.001440127 -0.001285693 -0.006780350 5 1 0.001181741 -0.003216200 -0.002902653 6 1 -0.000835764 0.000744052 -0.000853688 7 1 0.000693077 -0.000384783 -0.000311460 8 1 -0.000969797 -0.000041933 -0.000145570 9 6 -0.007280208 -0.005794799 -0.000406985 10 6 -0.004236238 -0.000047728 -0.002401585 11 1 0.002570826 0.002042908 0.000943328 12 1 0.000878756 0.000811140 -0.000284838 13 1 0.000863407 0.001666411 -0.000169443 14 1 -0.000242666 -0.000132878 0.000140016 15 1 -0.001426457 -0.000412884 -0.000094191 16 1 -0.000977089 0.001998625 -0.000145233 ------------------------------------------------------------------- Cartesian Forces: Max 0.011253343 RMS 0.003997183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013549727 RMS 0.001921243 Search for a saddle point. Step number 44 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 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04759 0.00035 0.00628 0.01001 0.01482 Eigenvalues --- 0.01708 0.01874 0.02020 0.02252 0.02555 Eigenvalues --- 0.02979 0.03427 0.03548 0.03885 0.04639 Eigenvalues --- 0.05168 0.05274 0.05691 0.05745 0.06389 Eigenvalues --- 0.07422 0.08382 0.09226 0.10139 0.10775 Eigenvalues --- 0.11491 0.11869 0.16020 0.33525 0.36410 Eigenvalues --- 0.37584 0.38067 0.38672 0.38868 0.39880 Eigenvalues --- 0.40303 0.41001 0.42425 0.45077 0.46463 Eigenvalues --- 0.53072 0.62632 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D1 1 0.48825 0.36993 0.28026 0.26520 -0.22544 D43 D2 D31 D16 D29 1 -0.18834 -0.17252 -0.16216 0.15613 -0.15181 RFO step: Lambda0=1.077407160D-03 Lambda=-1.71542489D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03307321 RMS(Int)= 0.00091221 Iteration 2 RMS(Cart)= 0.00090814 RMS(Int)= 0.00061088 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00061088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60917 0.00766 0.00000 0.01828 0.01842 2.62759 R2 2.09072 -0.00281 0.00000 -0.01832 -0.01795 2.07276 R3 4.00766 -0.00241 0.00000 -0.00823 -0.00855 3.99910 R4 2.07727 0.00014 0.00000 0.00131 0.00131 2.07858 R5 2.60605 0.01355 0.00000 0.01610 0.01570 2.62175 R6 2.07569 0.00086 0.00000 -0.00337 -0.00337 2.07232 R7 3.90380 -0.00387 0.00000 0.09727 0.09757 4.00137 R8 2.08128 0.00082 0.00000 -0.00327 -0.00327 2.07800 R9 2.63139 0.00135 0.00000 0.00837 0.00812 2.63950 R10 2.08035 0.00052 0.00000 -0.00200 -0.00200 2.07835 R11 2.08269 -0.00014 0.00000 -0.00241 -0.00241 2.08027 R12 4.50066 -0.00139 0.00000 -0.08078 -0.08074 4.41992 R13 2.62597 0.00247 0.00000 -0.01532 -0.01513 2.61084 R14 2.07792 0.00015 0.00000 0.00117 0.00117 2.07909 R15 2.07846 -0.00019 0.00000 0.00237 0.00237 2.08083 R16 2.07925 0.00047 0.00000 -0.00280 -0.00280 2.07645 R17 2.07988 -0.00005 0.00000 -0.00422 -0.00422 2.07566 A1 2.13266 -0.00146 0.00000 -0.00859 -0.00810 2.12456 A2 1.72769 -0.00010 0.00000 0.05324 0.05213 1.77982 A3 2.09051 -0.00015 0.00000 0.00224 -0.00141 2.08910 A4 1.99778 0.00068 0.00000 -0.02210 -0.02199 1.97579 A5 1.75183 0.00152 0.00000 0.05391 0.05373 1.80556 A6 2.09629 0.00037 0.00000 0.01990 0.01958 2.11587 A7 1.72987 -0.00119 0.00000 -0.01899 -0.01935 1.71051 A8 2.09983 0.00013 0.00000 0.00188 0.00115 2.10097 A9 1.76684 0.00147 0.00000 -0.00708 -0.00655 1.76029 A10 2.00776 -0.00081 0.00000 0.00034 -0.00018 2.00758 A11 1.58527 0.00049 0.00000 -0.02791 -0.02795 1.55732 A12 2.10036 -0.00082 0.00000 -0.00720 -0.00756 2.09279 A13 2.09171 0.00081 0.00000 -0.00081 -0.00074 2.09097 A14 2.07756 -0.00006 0.00000 0.00546 0.00555 2.08311 A15 2.10979 0.00044 0.00000 0.00944 0.00966 2.11945 A16 2.08932 -0.00025 0.00000 -0.00555 -0.00565 2.08367 A17 2.07145 -0.00029 0.00000 -0.00620 -0.00647 2.06498 A18 1.92466 0.00084 0.00000 -0.02006 -0.02067 1.90399 A19 1.56596 0.00111 0.00000 0.05321 0.05332 1.61928 A20 1.56170 0.00010 0.00000 0.00916 0.00908 1.57078 A21 1.78398 0.00013 0.00000 0.00258 0.00240 1.78639 A22 1.23398 0.00169 0.00000 0.03818 0.03840 1.27237 A23 2.01482 -0.00010 0.00000 0.00963 0.00928 2.02410 A24 2.10509 -0.00153 0.00000 0.00676 0.00638 2.11147 A25 2.09804 -0.00012 0.00000 -0.02628 -0.02616 2.07188 A26 2.00759 0.00090 0.00000 0.00393 0.00328 2.01087 A27 1.89476 0.00208 0.00000 0.01879 0.01846 1.91321 A28 1.65165 -0.00056 0.00000 -0.04464 -0.04418 1.60747 A29 1.58966 -0.00122 0.00000 -0.03754 -0.03749 1.55217 A30 2.06530 0.00000 0.00000 0.01828 0.01814 2.08344 A31 2.09483 0.00007 0.00000 0.01180 0.01161 2.10644 A32 2.01661 -0.00030 0.00000 -0.00128 -0.00302 2.01359 D1 0.60214 0.00237 0.00000 0.03639 0.03642 0.63855 D2 -2.71178 0.00166 0.00000 0.02017 0.01986 -2.69191 D3 -1.05576 0.00144 0.00000 0.04588 0.04691 -1.00885 D4 1.91351 0.00073 0.00000 0.02965 0.03036 1.94387 D5 -2.93180 -0.00028 0.00000 -0.05434 -0.05361 -2.98541 D6 0.03747 -0.00098 0.00000 -0.07057 -0.07016 -0.03269 D7 0.78825 0.00055 0.00000 -0.06086 -0.06113 0.72712 D8 2.93078 -0.00044 0.00000 -0.03493 -0.03594 2.89484 D9 -1.34474 0.00045 0.00000 -0.03174 -0.03217 -1.37692 D10 2.92963 0.00083 0.00000 -0.02503 -0.02344 2.90619 D11 -1.21104 -0.00016 0.00000 0.00090 0.00176 -1.20928 D12 0.79663 0.00073 0.00000 0.00409 0.00552 0.80215 D13 2.95270 0.00014 0.00000 -0.00343 -0.00389 2.94881 D14 -0.01105 0.00060 0.00000 0.01264 0.01251 0.00146 D15 1.05504 -0.00099 0.00000 0.01053 0.01018 1.06522 D16 -1.90871 -0.00052 0.00000 0.02660 0.02658 -1.88213 D17 -0.62675 -0.00087 0.00000 0.05455 0.05447 -0.57229 D18 2.69268 -0.00041 0.00000 0.07063 0.07087 2.76355 D19 -1.05018 0.00065 0.00000 -0.03808 -0.03828 -1.08845 D20 1.07861 0.00104 0.00000 -0.03220 -0.03278 1.04583 D21 3.09857 0.00058 0.00000 -0.03989 -0.03951 3.05907 D22 3.08005 0.00019 0.00000 -0.05056 -0.05061 3.02943 D23 -1.07435 0.00058 0.00000 -0.04468 -0.04512 -1.11947 D24 0.94561 0.00012 0.00000 -0.05236 -0.05185 0.89377 D25 1.05990 0.00075 0.00000 -0.04377 -0.04376 1.01615 D26 -3.09449 0.00114 0.00000 -0.03790 -0.03826 -3.13275 D27 -1.07453 0.00068 0.00000 -0.04558 -0.04499 -1.11952 D28 0.06891 -0.00070 0.00000 -0.06907 -0.06879 0.00012 D29 -2.90209 -0.00001 0.00000 -0.05305 -0.05246 -2.95455 D30 3.03409 -0.00108 0.00000 -0.08564 -0.08575 2.94834 D31 0.06309 -0.00038 0.00000 -0.06962 -0.06942 -0.00633 D32 0.15497 0.00029 0.00000 0.04745 0.04733 0.20229 D33 -1.69738 -0.00038 0.00000 0.08134 0.08105 -1.61632 D34 1.94455 0.00019 0.00000 0.01871 0.01825 1.96280 D35 -0.32727 0.00103 0.00000 0.03661 0.03728 -0.28999 D36 -2.17961 0.00036 0.00000 0.07051 0.07101 -2.10861 D37 1.46232 0.00093 0.00000 0.00787 0.00820 1.47052 D38 -1.63006 -0.00092 0.00000 -0.00967 -0.00934 -1.63940 D39 2.80079 -0.00159 0.00000 0.02423 0.02438 2.82517 D40 0.15953 -0.00101 0.00000 -0.03841 -0.03842 0.12111 D41 1.93106 0.00092 0.00000 0.03241 0.03272 1.96378 D42 0.07872 0.00025 0.00000 0.06631 0.06645 0.14517 D43 -2.56254 0.00083 0.00000 0.00367 0.00364 -2.55889 Item Value Threshold Converged? Maximum Force 0.013550 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.103869 0.001800 NO RMS Displacement 0.032855 0.001200 NO Predicted change in Energy=-3.929432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043457 0.046506 1.860396 2 6 0 -1.788265 2.357096 0.275065 3 6 0 -1.725861 1.099572 -0.307630 4 6 0 -1.853312 -0.042804 0.485897 5 1 0 -2.655529 0.839191 2.307743 6 1 0 -1.515223 3.258332 -0.286906 7 1 0 -1.396039 0.996670 -1.351767 8 1 0 -1.623096 -1.020232 0.034819 9 6 0 -0.342868 1.149692 2.468201 10 6 0 -0.117937 2.168656 1.562704 11 1 0 -0.766963 1.358361 3.461707 12 1 0 0.271745 0.238419 2.402487 13 1 0 0.564665 1.998610 0.718595 14 1 0 -0.251393 3.218756 1.855867 15 1 0 -1.992830 -0.862464 2.477703 16 1 0 -2.426661 2.532022 1.153155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.813756 0.000000 3 C 2.431080 1.387370 0.000000 4 C 1.390460 2.410021 1.396765 0.000000 5 H 1.096859 2.681038 2.787877 2.177289 0.000000 6 H 3.899456 1.096626 2.169111 3.407202 3.726224 7 H 3.411737 2.156660 1.099815 2.160234 3.873387 8 H 2.155774 3.389888 2.149744 1.100834 3.112805 9 C 2.116235 2.890820 3.101680 2.762792 2.338922 10 C 2.880931 2.117432 2.688217 3.010248 2.960056 11 H 2.431995 3.492165 3.897994 3.463938 2.273291 12 H 2.385551 3.641203 3.475162 2.875461 2.989788 13 H 3.452060 2.421056 2.666068 3.173032 3.773499 14 H 3.643443 2.367143 3.368340 3.883392 3.412680 15 H 1.099935 3.906280 3.417446 2.158378 1.834035 16 H 2.612436 1.099633 2.162621 2.720973 2.061827 6 7 8 9 10 6 H 0.000000 7 H 2.502648 0.000000 8 H 4.291998 2.458062 0.000000 9 C 3.662157 3.965443 3.502699 0.000000 10 C 2.561418 3.391347 3.843038 1.381595 0.000000 11 H 4.268710 4.867862 4.258430 1.100206 2.164260 12 H 4.421082 4.177424 3.283363 1.101130 2.140772 13 H 2.631324 3.022357 3.790416 2.146019 1.098810 14 H 2.488033 4.066546 4.813190 2.159709 1.098392 15 H 4.985191 4.298531 2.475737 2.602160 3.679692 16 H 1.852572 3.113539 3.809843 2.825310 2.372756 11 12 13 14 15 11 H 0.000000 12 H 1.858799 0.000000 13 H 3.115737 2.453481 0.000000 14 H 2.511096 3.074879 1.856905 0.000000 15 H 2.720860 2.519107 4.221491 4.480584 0.000000 16 H 3.075953 3.755375 3.069431 2.386880 3.669492 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 -0.207768 -1.455471 0.469521 2 6 0 -0.534813 1.337901 0.555178 3 6 0 -1.344320 0.564464 -0.264143 4 6 0 -1.175942 -0.821616 -0.301352 5 1 0 0.040407 -1.111551 1.481069 6 1 0 -0.521559 2.431338 0.472665 7 1 0 -1.986399 1.049867 -1.013616 8 1 0 -1.701248 -1.390591 -1.083756 9 6 0 1.566141 -0.504794 -0.184626 10 6 0 1.328120 0.848932 -0.324542 11 1 0 2.150192 -0.892404 0.663369 12 1 0 1.572288 -1.136758 -1.086331 13 1 0 1.015997 1.243112 -1.301570 14 1 0 1.810889 1.575009 0.343449 15 1 0 0.001238 -2.523744 0.311514 16 1 0 -0.170314 0.939232 1.512986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4089405 3.8296682 2.4557371 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 142.2101095733 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994012 0.002360 -0.001786 -0.109231 Ang= 12.55 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) = 0.112908618520 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 0.000049582 -0.002015907 -0.005912655 2 6 0.003177125 -0.004151161 0.000678382 3 6 0.000317398 0.004026165 0.005836818 4 6 0.001104320 0.000671111 0.006163486 5 1 -0.002069071 0.002802084 -0.000495084 6 1 -0.000426953 -0.000195453 -0.001857169 7 1 -0.000863768 -0.000671145 -0.000692298 8 1 -0.000373513 -0.000684399 -0.000014844 9 6 -0.000060900 -0.006555047 -0.001195476 10 6 -0.002046159 0.003695322 -0.002197353 11 1 0.000479379 0.000743761 -0.000863707 12 1 -0.001531268 -0.001106928 0.000572295 13 1 0.001884492 0.000791283 0.000036293 14 1 -0.000920464 0.000945650 0.000542303 15 1 0.002561517 0.000108318 -0.000615247 16 1 -0.001281717 0.001596345 0.000014256 ------------------------------------------------------------------- Cartesian Forces: Max 0.006555047 RMS 0.002349810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007879344 RMS 0.001377775 Search for a saddle point. Step number 45 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 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04549 0.00121 0.00707 0.01064 0.01521 Eigenvalues --- 0.01746 0.01878 0.02030 0.02264 0.02745 Eigenvalues --- 0.02979 0.03550 0.03600 0.04009 0.04939 Eigenvalues --- 0.05202 0.05277 0.05705 0.05809 0.06396 Eigenvalues --- 0.07421 0.08504 0.09308 0.10155 0.10878 Eigenvalues --- 0.11501 0.12040 0.15955 0.33788 0.36581 Eigenvalues --- 0.37594 0.38208 0.38673 0.38870 0.39976 Eigenvalues --- 0.40310 0.41033 0.42450 0.45096 0.46722 Eigenvalues --- 0.53582 0.63062 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D1 1 0.48357 0.35806 0.27987 0.26908 -0.23919 D43 D2 D16 R5 D31 1 -0.19939 -0.17779 0.16160 -0.16129 -0.15911 RFO step: Lambda0=7.294705106D-05 Lambda=-1.35500307D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03132938 RMS(Int)= 0.00068369 Iteration 2 RMS(Cart)= 0.00067069 RMS(Int)= 0.00036433 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00036433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62759 -0.00788 0.00000 -0.01499 -0.01475 2.61283 R2 2.07276 0.00256 0.00000 0.01980 0.02056 2.09332 R3 3.99910 -0.00305 0.00000 0.01415 0.01401 4.01311 R4 2.07858 -0.00032 0.00000 -0.00220 -0.00220 2.07638 R5 2.62175 -0.00359 0.00000 -0.01022 -0.01056 2.61119 R6 2.07232 0.00068 0.00000 0.00184 0.00184 2.07416 R7 4.00137 -0.00192 0.00000 -0.00923 -0.00892 3.99244 R8 2.07800 0.00101 0.00000 0.00056 0.00056 2.07856 R9 2.63950 -0.00029 0.00000 0.00708 0.00698 2.64648 R10 2.07835 0.00046 0.00000 0.00178 0.00178 2.08013 R11 2.08027 0.00054 0.00000 0.00081 0.00081 2.08108 R12 4.41992 0.00081 0.00000 0.03507 0.03466 4.45458 R13 2.61084 0.00340 0.00000 -0.00027 -0.00022 2.61062 R14 2.07909 -0.00082 0.00000 -0.00085 -0.00085 2.07824 R15 2.08083 0.00003 0.00000 -0.00180 -0.00180 2.07903 R16 2.07645 0.00102 0.00000 0.00124 0.00124 2.07769 R17 2.07566 0.00116 0.00000 0.00145 0.00145 2.07711 A1 2.12456 -0.00186 0.00000 -0.00716 -0.00693 2.11763 A2 1.77982 -0.00067 0.00000 -0.03503 -0.03578 1.74404 A3 2.08910 0.00032 0.00000 0.00895 0.00746 2.09656 A4 1.97579 0.00188 0.00000 0.02481 0.02441 2.00020 A5 1.80556 -0.00131 0.00000 -0.02825 -0.02769 1.77787 A6 2.11587 -0.00001 0.00000 -0.01791 -0.01780 2.09807 A7 1.71051 -0.00139 0.00000 -0.00728 -0.00752 1.70299 A8 2.10097 -0.00013 0.00000 0.00941 0.00936 2.11033 A9 1.76029 0.00088 0.00000 0.00581 0.00587 1.76615 A10 2.00758 -0.00022 0.00000 0.00658 0.00652 2.01410 A11 1.55732 0.00161 0.00000 0.00956 0.00956 1.56688 A12 2.09279 0.00227 0.00000 0.00769 0.00740 2.10020 A13 2.09097 -0.00053 0.00000 0.00350 0.00360 2.09457 A14 2.08311 -0.00159 0.00000 -0.01031 -0.01018 2.07293 A15 2.11945 -0.00066 0.00000 -0.01331 -0.01301 2.10645 A16 2.08367 0.00014 0.00000 0.00767 0.00757 2.09124 A17 2.06498 0.00064 0.00000 0.00669 0.00644 2.07142 A18 1.90399 0.00103 0.00000 0.01942 0.01878 1.92277 A19 1.61928 0.00006 0.00000 -0.02782 -0.02774 1.59154 A20 1.57078 -0.00134 0.00000 -0.02554 -0.02522 1.54556 A21 1.78639 -0.00041 0.00000 -0.01751 -0.01775 1.76864 A22 1.27237 0.00017 0.00000 -0.00889 -0.00852 1.26385 A23 2.02410 -0.00053 0.00000 -0.01397 -0.01429 2.00982 A24 2.11147 -0.00123 0.00000 -0.01553 -0.01571 2.09575 A25 2.07188 0.00143 0.00000 0.02612 0.02633 2.09822 A26 2.01087 -0.00012 0.00000 0.00406 0.00350 2.01437 A27 1.91321 -0.00219 0.00000 -0.01667 -0.01716 1.89606 A28 1.60747 0.00163 0.00000 0.00658 0.00704 1.61451 A29 1.55217 0.00062 0.00000 0.01044 0.01042 1.56259 A30 2.08344 -0.00069 0.00000 0.00090 0.00088 2.08432 A31 2.10644 0.00088 0.00000 0.00166 0.00180 2.10824 A32 2.01359 -0.00015 0.00000 -0.00243 -0.00251 2.01108 D1 0.63855 -0.00058 0.00000 -0.03775 -0.03755 0.60101 D2 -2.69191 0.00022 0.00000 -0.03048 -0.03055 -2.72247 D3 -1.00885 -0.00121 0.00000 -0.02266 -0.02197 -1.03081 D4 1.94387 -0.00041 0.00000 -0.01539 -0.01497 1.92890 D5 -2.98541 0.00075 0.00000 0.03322 0.03385 -2.95156 D6 -0.03269 0.00155 0.00000 0.04049 0.04084 0.00815 D7 0.72712 0.00089 0.00000 0.06840 0.06867 0.79580 D8 2.89484 -0.00013 0.00000 0.04449 0.04414 2.93898 D9 -1.37692 -0.00032 0.00000 0.04655 0.04676 -1.33015 D10 2.90619 0.00039 0.00000 0.05096 0.05164 2.95783 D11 -1.20928 -0.00064 0.00000 0.02705 0.02710 -1.18217 D12 0.80215 -0.00082 0.00000 0.02911 0.02972 0.83187 D13 2.94881 0.00121 0.00000 0.02324 0.02312 2.97193 D14 0.00146 0.00047 0.00000 0.01925 0.01935 0.02081 D15 1.06522 0.00108 0.00000 0.02729 0.02700 1.09222 D16 -1.88213 0.00035 0.00000 0.02330 0.02323 -1.85890 D17 -0.57229 0.00005 0.00000 0.01873 0.01862 -0.55367 D18 2.76355 -0.00069 0.00000 0.01473 0.01485 2.77840 D19 -1.08845 0.00131 0.00000 0.03452 0.03461 -1.05384 D20 1.04583 0.00069 0.00000 0.03396 0.03407 1.07990 D21 3.05907 0.00055 0.00000 0.03184 0.03198 3.09105 D22 3.02943 0.00151 0.00000 0.05417 0.05420 3.08363 D23 -1.11947 0.00089 0.00000 0.05361 0.05365 -1.06581 D24 0.89377 0.00075 0.00000 0.05149 0.05157 0.94534 D25 1.01615 0.00133 0.00000 0.04504 0.04502 1.06116 D26 -3.13275 0.00071 0.00000 0.04448 0.04447 -3.08828 D27 -1.11952 0.00058 0.00000 0.04236 0.04239 -1.07713 D28 0.00012 0.00062 0.00000 -0.00268 -0.00248 -0.00235 D29 -2.95455 -0.00012 0.00000 -0.01001 -0.00954 -2.96410 D30 2.94834 0.00147 0.00000 0.00282 0.00275 2.95109 D31 -0.00633 0.00073 0.00000 -0.00451 -0.00432 -0.01065 D32 0.20229 0.00019 0.00000 -0.05579 -0.05600 0.14629 D33 -1.61632 -0.00003 0.00000 -0.05334 -0.05379 -1.67012 D34 1.96280 -0.00008 0.00000 -0.05309 -0.05363 1.90917 D35 -0.28999 -0.00012 0.00000 -0.04770 -0.04665 -0.33664 D36 -2.10861 -0.00034 0.00000 -0.04525 -0.04444 -2.15305 D37 1.47052 -0.00039 0.00000 -0.04500 -0.04428 1.42624 D38 -1.63940 0.00002 0.00000 -0.02600 -0.02566 -1.66506 D39 2.82517 -0.00020 0.00000 -0.02355 -0.02345 2.80172 D40 0.12111 -0.00025 0.00000 -0.02330 -0.02329 0.09782 D41 1.96378 -0.00016 0.00000 -0.06307 -0.06286 1.90092 D42 0.14517 -0.00038 0.00000 -0.06062 -0.06065 0.08451 D43 -2.55889 -0.00043 0.00000 -0.06037 -0.06049 -2.61938 Item Value Threshold Converged? Maximum Force 0.007879 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.136532 0.001800 NO RMS Displacement 0.031394 0.001200 NO Predicted change in Energy=-6.981010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068496 0.052139 1.864334 2 6 0 -1.790382 2.351599 0.283993 3 6 0 -1.708958 1.096173 -0.287492 4 6 0 -1.849473 -0.051243 0.503059 5 1 0 -2.670215 0.879200 2.289765 6 1 0 -1.523962 3.242326 -0.299404 7 1 0 -1.357355 0.985154 -1.324661 8 1 0 -1.613421 -1.031078 0.059236 9 6 0 -0.331010 1.132367 2.433662 10 6 0 -0.117683 2.184069 1.563664 11 1 0 -0.747735 1.320321 3.433900 12 1 0 0.247269 0.202160 2.330238 13 1 0 0.575487 2.055070 0.720040 14 1 0 -0.272974 3.222821 1.887756 15 1 0 -1.999792 -0.839182 2.503180 16 1 0 -2.434324 2.534487 1.156766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.803987 0.000000 3 C 2.418601 1.381781 0.000000 4 C 1.382652 2.413531 1.400457 0.000000 5 H 1.107740 2.639165 2.759230 2.175237 0.000000 6 H 3.893015 1.097600 2.154144 3.405510 3.688097 7 H 3.397930 2.154635 1.100759 2.157976 3.846934 8 H 2.153794 3.394751 2.157440 1.101261 3.121095 9 C 2.123648 2.870083 3.050366 2.726516 2.357261 10 C 2.905374 2.112711 2.672537 3.020033 2.957250 11 H 2.411687 3.474560 3.850059 3.418310 2.280255 12 H 2.366926 3.599893 3.388007 2.792690 2.995285 13 H 3.508815 2.423923 2.674564 3.219327 3.792267 14 H 3.643854 2.373523 3.363984 3.888731 3.376527 15 H 1.098771 3.892266 3.408524 2.154977 1.856838 16 H 2.607016 1.099928 2.163511 2.730454 2.019730 6 7 8 9 10 6 H 0.000000 7 H 2.484700 0.000000 8 H 4.289360 2.458847 0.000000 9 C 3.653042 3.898724 3.458753 0.000000 10 C 2.562918 3.364016 3.851975 1.381479 0.000000 11 H 4.270151 4.809145 4.203195 1.099756 2.154254 12 H 4.392594 4.067700 3.184414 1.100176 2.156105 13 H 2.618497 3.010216 3.840871 2.147003 1.099467 14 H 2.519726 4.062347 4.820368 2.161338 1.099162 15 H 4.973892 4.288740 2.481727 2.583926 3.683080 16 H 1.857478 3.117334 3.819909 2.832020 2.378063 11 12 13 14 15 11 H 0.000000 12 H 1.859674 0.000000 13 H 3.107380 2.476639 0.000000 14 H 2.497092 3.096908 1.856635 0.000000 15 H 2.664084 2.482657 4.264780 4.456514 0.000000 16 H 3.082876 3.742689 3.078885 2.383188 3.658318 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 -0.436274 -1.406530 0.490419 2 6 0 -0.331732 1.394715 0.557065 3 6 0 -1.222091 0.747769 -0.278424 4 6 0 -1.273949 -0.651384 -0.309445 5 1 0 -0.140208 -1.062460 1.500888 6 1 0 -0.178057 2.477848 0.468004 7 1 0 -1.765416 1.315288 -1.049390 8 1 0 -1.865503 -1.141024 -1.098808 9 6 0 1.449678 -0.722309 -0.205933 10 6 0 1.448695 0.655447 -0.307292 11 1 0 1.963348 -1.212833 0.633705 12 1 0 1.312455 -1.343654 -1.103423 13 1 0 1.230188 1.125533 -1.276880 14 1 0 2.032761 1.271462 0.390955 15 1 0 -0.354789 -2.491107 0.334367 16 1 0 -0.040749 0.954706 1.522240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3939306 3.8722327 2.4820156 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 142.4083997051 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997229 -0.000223 0.002484 0.074351 Ang= -8.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112282652728 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003674909 0.001590612 -0.000061424 2 6 0.001647070 -0.000594172 -0.002155250 3 6 -0.000869083 -0.001414232 0.001733943 4 6 0.000234430 0.001383632 0.001278440 5 1 0.001873101 -0.003988069 -0.001677748 6 1 -0.000385959 0.000645034 -0.000371897 7 1 -0.000913073 -0.000144457 -0.000408052 8 1 -0.000042740 0.000103136 -0.000090318 9 6 0.001071514 -0.000734518 0.000643465 10 6 0.000712364 -0.000371741 0.000721253 11 1 0.000757071 0.000116520 0.000383598 12 1 0.000246290 0.000464199 0.000073629 13 1 0.000847102 0.000784997 -0.000135181 14 1 -0.000937564 0.000187106 0.000533634 15 1 0.000015362 0.000155068 -0.000129935 16 1 -0.000580975 0.001816883 -0.000338155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988069 RMS 0.001187755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004253218 RMS 0.000739012 Search for a saddle point. Step number 46 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 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04683 -0.00412 0.00840 0.01180 0.01526 Eigenvalues --- 0.01739 0.01870 0.02082 0.02260 0.02684 Eigenvalues --- 0.02975 0.03431 0.03625 0.03993 0.04898 Eigenvalues --- 0.05174 0.05347 0.05684 0.05990 0.06405 Eigenvalues --- 0.07502 0.08465 0.09466 0.10177 0.10906 Eigenvalues --- 0.11511 0.11915 0.16189 0.33831 0.36584 Eigenvalues --- 0.37596 0.38158 0.38673 0.38871 0.39989 Eigenvalues --- 0.40301 0.41042 0.42453 0.45073 0.46661 Eigenvalues --- 0.53532 0.62919 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D1 1 0.51235 0.37103 0.27974 0.26519 -0.23154 D43 D2 R5 D31 D16 1 -0.20626 -0.17248 -0.16151 -0.15883 0.15145 RFO step: Lambda0=3.820631034D-06 Lambda=-4.54733905D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08667828 RMS(Int)= 0.00465511 Iteration 2 RMS(Cart)= 0.00561817 RMS(Int)= 0.00155460 Iteration 3 RMS(Cart)= 0.00001079 RMS(Int)= 0.00155457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61283 -0.00123 0.00000 0.00142 0.00187 2.61471 R2 2.09332 -0.00425 0.00000 -0.01525 -0.01533 2.07800 R3 4.01311 0.00199 0.00000 0.03392 0.03319 4.04631 R4 2.07638 -0.00020 0.00000 0.00551 0.00551 2.08188 R5 2.61119 0.00035 0.00000 0.01827 0.01970 2.63089 R6 2.07416 0.00063 0.00000 0.00168 0.00168 2.07585 R7 3.99244 0.00155 0.00000 0.01547 0.01496 4.00741 R8 2.07856 0.00037 0.00000 0.00354 0.00354 2.08210 R9 2.64648 -0.00038 0.00000 -0.00558 -0.00379 2.64269 R10 2.08013 0.00011 0.00000 -0.00117 -0.00117 2.07896 R11 2.08108 -0.00006 0.00000 0.00189 0.00189 2.08298 R12 4.45458 0.00020 0.00000 0.11344 0.11347 4.56805 R13 2.61062 0.00126 0.00000 -0.01611 -0.01792 2.59270 R14 2.07824 0.00008 0.00000 0.00159 0.00159 2.07982 R15 2.07903 -0.00027 0.00000 0.00162 0.00162 2.08065 R16 2.07769 0.00055 0.00000 0.00439 0.00439 2.08208 R17 2.07711 0.00047 0.00000 -0.00111 -0.00111 2.07601 A1 2.11763 0.00031 0.00000 0.04619 0.04656 2.16419 A2 1.74404 -0.00016 0.00000 -0.04322 -0.04567 1.69837 A3 2.09656 0.00015 0.00000 -0.03611 -0.03484 2.06171 A4 2.00020 -0.00050 0.00000 -0.01302 -0.01440 1.98579 A5 1.77787 0.00012 0.00000 0.01272 0.01253 1.79041 A6 2.09807 0.00072 0.00000 0.02511 0.02518 2.12325 A7 1.70299 -0.00027 0.00000 0.00796 0.00418 1.70718 A8 2.11033 -0.00021 0.00000 -0.02219 -0.02263 2.08771 A9 1.76615 0.00077 0.00000 0.04586 0.04655 1.81271 A10 2.01410 -0.00072 0.00000 -0.01190 -0.01157 2.00252 A11 1.56688 0.00001 0.00000 -0.03363 -0.03271 1.53417 A12 2.10020 0.00070 0.00000 0.00085 -0.00001 2.10018 A13 2.09457 -0.00016 0.00000 -0.00262 -0.00232 2.09224 A14 2.07293 -0.00053 0.00000 -0.00051 -0.00013 2.07280 A15 2.10645 0.00122 0.00000 0.03731 0.03531 2.14175 A16 2.09124 -0.00043 0.00000 -0.02028 -0.01933 2.07191 A17 2.07142 -0.00078 0.00000 -0.02142 -0.02069 2.05073 A18 1.92277 -0.00039 0.00000 -0.01796 -0.02317 1.89960 A19 1.59154 0.00005 0.00000 -0.01949 -0.01786 1.57368 A20 1.54556 0.00080 0.00000 0.07496 0.07829 1.62384 A21 1.76864 0.00047 0.00000 -0.05073 -0.05303 1.71561 A22 1.26385 0.00054 0.00000 0.03537 0.03752 1.30137 A23 2.00982 -0.00033 0.00000 0.07617 0.07618 2.08600 A24 2.09575 0.00040 0.00000 0.03554 0.03726 2.13301 A25 2.09822 -0.00060 0.00000 -0.04234 -0.04343 2.05479 A26 2.01437 0.00003 0.00000 -0.00847 -0.00882 2.00556 A27 1.89606 0.00069 0.00000 0.06131 0.05365 1.94970 A28 1.61451 0.00005 0.00000 -0.06896 -0.06584 1.54867 A29 1.56259 -0.00062 0.00000 -0.03261 -0.02990 1.53269 A30 2.08432 -0.00052 0.00000 -0.01332 -0.01211 2.07221 A31 2.10824 0.00040 0.00000 0.02687 0.02767 2.13592 A32 2.01108 0.00005 0.00000 0.00131 -0.00089 2.01018 D1 0.60101 0.00029 0.00000 0.01641 0.01637 0.61738 D2 -2.72247 0.00032 0.00000 -0.01395 -0.01415 -2.73662 D3 -1.03081 0.00014 0.00000 -0.02348 -0.02204 -1.05285 D4 1.92890 0.00017 0.00000 -0.05385 -0.05256 1.87634 D5 -2.95156 0.00005 0.00000 0.00480 0.00470 -2.94686 D6 0.00815 0.00007 0.00000 -0.02557 -0.02582 -0.01767 D7 0.79580 -0.00061 0.00000 0.14691 0.14404 0.93983 D8 2.93898 -0.00025 0.00000 0.17243 0.17113 3.11012 D9 -1.33015 -0.00021 0.00000 0.16513 0.16347 -1.16669 D10 2.95783 -0.00046 0.00000 0.09635 0.09454 3.05237 D11 -1.18217 -0.00011 0.00000 0.12187 0.12164 -1.06053 D12 0.83187 -0.00007 0.00000 0.11457 0.11397 0.94585 D13 2.97193 0.00016 0.00000 0.03658 0.03604 3.00796 D14 0.02081 0.00014 0.00000 0.05055 0.05051 0.07132 D15 1.09222 -0.00082 0.00000 -0.03193 -0.03262 1.05960 D16 -1.85890 -0.00084 0.00000 -0.01796 -0.01815 -1.87704 D17 -0.55367 -0.00063 0.00000 0.00683 0.00697 -0.54670 D18 2.77840 -0.00066 0.00000 0.02080 0.02144 2.79985 D19 -1.05384 0.00141 0.00000 0.16778 0.16908 -0.88476 D20 1.07990 0.00106 0.00000 0.14011 0.13979 1.21969 D21 3.09105 0.00108 0.00000 0.13918 0.14021 -3.05193 D22 3.08363 0.00052 0.00000 0.12548 0.12595 -3.07360 D23 -1.06581 0.00016 0.00000 0.09781 0.09666 -0.96915 D24 0.94534 0.00019 0.00000 0.09687 0.09708 1.04242 D25 1.06116 0.00118 0.00000 0.14079 0.14171 1.20287 D26 -3.08828 0.00083 0.00000 0.11312 0.11241 -2.97586 D27 -1.07713 0.00085 0.00000 0.11218 0.11284 -0.96429 D28 -0.00235 0.00023 0.00000 -0.01827 -0.01763 -0.01999 D29 -2.96410 0.00017 0.00000 0.01173 0.01249 -2.95160 D30 2.95109 0.00029 0.00000 -0.03230 -0.03218 2.91891 D31 -0.01065 0.00022 0.00000 -0.00230 -0.00206 -0.01270 D32 0.14629 -0.00025 0.00000 -0.18692 -0.18839 -0.04210 D33 -1.67012 -0.00053 0.00000 -0.13519 -0.13505 -1.80517 D34 1.90917 -0.00037 0.00000 -0.17414 -0.17513 1.73404 D35 -0.33664 0.00066 0.00000 -0.15295 -0.15382 -0.49046 D36 -2.15305 0.00038 0.00000 -0.10122 -0.10048 -2.25353 D37 1.42624 0.00054 0.00000 -0.14017 -0.14056 1.28569 D38 -1.66506 -0.00026 0.00000 -0.16839 -0.16818 -1.83324 D39 2.80172 -0.00053 0.00000 -0.11666 -0.11484 2.68688 D40 0.09782 -0.00037 0.00000 -0.15560 -0.15491 -0.05709 D41 1.90092 0.00020 0.00000 -0.12522 -0.12713 1.77379 D42 0.08451 -0.00007 0.00000 -0.07349 -0.07379 0.01073 D43 -2.61938 0.00009 0.00000 -0.11243 -0.11386 -2.73324 Item Value Threshold Converged? Maximum Force 0.004253 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.316502 0.001800 NO RMS Displacement 0.086136 0.001200 NO Predicted change in Energy=-2.312994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115502 0.090197 1.897979 2 6 0 -1.753384 2.366667 0.222570 3 6 0 -1.686371 1.075709 -0.294324 4 6 0 -1.877820 -0.029985 0.540212 5 1 0 -2.701369 0.903580 2.350030 6 1 0 -1.485795 3.244161 -0.381651 7 1 0 -1.295053 0.911416 -1.309305 8 1 0 -1.635865 -1.024452 0.130970 9 6 0 -0.291977 1.090812 2.406232 10 6 0 -0.161291 2.203187 1.613820 11 1 0 -0.615247 1.153294 3.456425 12 1 0 0.326203 0.212836 2.162752 13 1 0 0.542850 2.170439 0.767028 14 1 0 -0.421683 3.210543 1.966382 15 1 0 -2.069692 -0.820729 2.515901 16 1 0 -2.421027 2.578708 1.073014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849639 0.000000 3 C 2.441635 1.392208 0.000000 4 C 1.383643 2.420810 1.398450 0.000000 5 H 1.099628 2.750524 2.837686 2.196638 0.000000 6 H 3.942174 1.098491 2.179458 3.423967 3.797107 7 H 3.410896 2.162051 1.100140 2.155590 3.920271 8 H 2.143552 3.394391 2.143386 1.102264 3.126793 9 C 2.141213 2.920941 3.039336 2.693161 2.417309 10 C 2.892130 2.120628 2.690370 3.014327 2.946690 11 H 2.410331 3.636681 3.901467 3.390950 2.374526 12 H 2.459079 3.567629 3.291235 2.747602 3.111012 13 H 3.559957 2.368044 2.700801 3.279170 3.825674 14 H 3.551093 2.350837 3.356746 3.828227 3.265920 15 H 1.101686 3.939405 3.411858 2.136688 1.843847 16 H 2.639432 1.101800 2.160634 2.717394 2.124950 6 7 8 9 10 6 H 0.000000 7 H 2.517662 0.000000 8 H 4.301901 2.436828 0.000000 9 C 3.719463 3.852734 3.384848 0.000000 10 C 2.611483 3.390981 3.845890 1.371996 0.000000 11 H 4.456502 4.820044 4.104009 1.100596 2.168765 12 H 4.352729 3.895082 3.083623 1.101032 2.121431 13 H 2.566660 3.045355 3.919017 2.132961 1.101791 14 H 2.578124 4.096204 4.772647 2.168767 1.098577 15 H 5.025940 4.269964 2.432613 2.612717 3.687792 16 H 1.852981 3.118193 3.806138 2.919616 2.353698 11 12 13 14 15 11 H 0.000000 12 H 1.855904 0.000000 13 H 3.099778 2.413957 0.000000 14 H 2.547542 3.095826 1.857577 0.000000 15 H 2.626170 2.633114 4.339472 4.389654 0.000000 16 H 3.312596 3.785783 3.007471 2.279188 3.709653 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 -0.237810 -1.453554 0.533607 2 6 0 -0.541237 1.379840 0.517825 3 6 0 -1.310364 0.569844 -0.313193 4 6 0 -1.156414 -0.819807 -0.284317 5 1 0 0.027627 -1.108175 1.543279 6 1 0 -0.553176 2.474555 0.427604 7 1 0 -1.898011 1.020560 -1.126725 8 1 0 -1.647323 -1.402899 -1.080557 9 6 0 1.521402 -0.533171 -0.268182 10 6 0 1.366097 0.829413 -0.227944 11 1 0 2.141504 -1.074798 0.462177 12 1 0 1.409727 -1.032985 -1.242854 13 1 0 1.127814 1.363089 -1.161943 14 1 0 1.808127 1.448764 0.564448 15 1 0 -0.045621 -2.525311 0.365938 16 1 0 -0.220713 1.001807 1.501857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3192641 3.8845795 2.4666083 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 142.1750301616 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997750 -0.000313 0.003242 -0.066960 Ang= -7.69 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) = 0.113250516707 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175588 -0.005325118 -0.006032425 2 6 -0.006799526 -0.015419674 -0.006245683 3 6 -0.000438467 0.016659950 0.007257755 4 6 0.000405476 -0.000432517 0.004947137 5 1 0.002414873 0.001715781 -0.002826885 6 1 0.001979842 -0.002323598 0.000171765 7 1 -0.001430487 0.000016596 -0.000761693 8 1 -0.000788298 -0.000823432 -0.000277465 9 6 0.002412291 -0.004654319 0.005724651 10 6 0.004845162 0.007978537 -0.004449636 11 1 -0.001759911 0.001092122 -0.002060404 12 1 -0.002484830 -0.002622078 0.001159437 13 1 0.000844038 0.001630751 0.000450345 14 1 0.000846540 -0.000132606 0.002856758 15 1 0.000709014 0.001362565 0.000861171 16 1 -0.000580129 0.001277042 -0.000774827 ------------------------------------------------------------------- Cartesian Forces: Max 0.016659950 RMS 0.004521717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014624504 RMS 0.002432379 Search for a saddle point. Step number 47 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 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04681 -0.00129 0.01036 0.01210 0.01570 Eigenvalues --- 0.01739 0.01875 0.02187 0.02270 0.02789 Eigenvalues --- 0.02974 0.03393 0.03664 0.03967 0.04861 Eigenvalues --- 0.05151 0.05359 0.05710 0.06104 0.06406 Eigenvalues --- 0.07597 0.08465 0.09575 0.10124 0.10893 Eigenvalues --- 0.11496 0.11762 0.16251 0.33754 0.36760 Eigenvalues --- 0.37614 0.38250 0.38675 0.38872 0.39963 Eigenvalues --- 0.40274 0.41058 0.42457 0.45253 0.46796 Eigenvalues --- 0.53886 0.62443 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D1 1 -0.50602 -0.37091 -0.28258 -0.26673 0.23325 D43 D2 R5 D31 D29 1 0.22265 0.17987 0.16024 0.15879 0.15017 RFO step: Lambda0=4.995313193D-04 Lambda=-4.45735698D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.08414123 RMS(Int)= 0.00636053 Iteration 2 RMS(Cart)= 0.00651750 RMS(Int)= 0.00219071 Iteration 3 RMS(Cart)= 0.00004479 RMS(Int)= 0.00219031 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00219031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61471 -0.00638 0.00000 -0.00841 -0.00594 2.60877 R2 2.07800 0.00017 0.00000 0.04950 0.05395 2.13195 R3 4.04631 0.00068 0.00000 -0.03330 -0.03415 4.01216 R4 2.08188 -0.00061 0.00000 -0.00062 -0.00062 2.08126 R5 2.63089 -0.01462 0.00000 -0.00962 -0.01188 2.61901 R6 2.07585 -0.00147 0.00000 0.00495 0.00495 2.08079 R7 4.00741 0.00556 0.00000 -0.02398 -0.02529 3.98211 R8 2.08210 0.00000 0.00000 -0.00001 -0.00001 2.08209 R9 2.64269 0.00136 0.00000 0.01659 0.01678 2.65947 R10 2.07896 0.00019 0.00000 0.00147 0.00147 2.08043 R11 2.08298 0.00067 0.00000 -0.00014 -0.00014 2.08283 R12 4.56805 -0.00168 0.00000 -0.07337 -0.07382 4.49424 R13 2.59270 0.00716 0.00000 0.02016 0.02020 2.61290 R14 2.07982 -0.00139 0.00000 -0.00206 -0.00206 2.07776 R15 2.08065 0.00044 0.00000 -0.00319 -0.00319 2.07746 R16 2.08208 0.00014 0.00000 -0.00023 -0.00023 2.08186 R17 2.07601 0.00059 0.00000 0.00277 0.00277 2.07878 A1 2.16419 -0.00362 0.00000 -0.08236 -0.07713 2.08706 A2 1.69837 0.00273 0.00000 0.03358 0.02936 1.72773 A3 2.06171 0.00174 0.00000 0.09126 0.08952 2.15124 A4 1.98579 0.00198 0.00000 -0.01425 -0.01652 1.96927 A5 1.79041 -0.00225 0.00000 0.00339 0.00127 1.79168 A6 2.12325 -0.00120 0.00000 -0.07116 -0.06983 2.05342 A7 1.70718 0.00349 0.00000 0.08325 0.08440 1.79157 A8 2.08771 0.00050 0.00000 0.04353 0.04087 2.12857 A9 1.81271 -0.00292 0.00000 -0.02863 -0.02609 1.78662 A10 2.00252 0.00040 0.00000 0.01013 0.01018 2.01271 A11 1.53417 0.00020 0.00000 -0.00380 -0.00800 1.52617 A12 2.10018 0.00200 0.00000 -0.01049 -0.01243 2.08776 A13 2.09224 -0.00092 0.00000 0.00976 0.01116 2.10340 A14 2.07280 -0.00084 0.00000 0.00319 0.00368 2.07648 A15 2.14175 -0.00321 0.00000 -0.07893 -0.07613 2.06563 A16 2.07191 0.00144 0.00000 0.03558 0.03360 2.10551 A17 2.05073 0.00196 0.00000 0.04952 0.04820 2.09893 A18 1.89960 0.00024 0.00000 -0.01399 -0.01534 1.88426 A19 1.57368 -0.00023 0.00000 -0.04516 -0.04805 1.52563 A20 1.62384 -0.00189 0.00000 0.02611 0.02776 1.65161 A21 1.71561 -0.00135 0.00000 -0.11384 -0.11372 1.60190 A22 1.30137 0.00031 0.00000 0.00779 0.01008 1.31145 A23 2.08600 -0.00151 0.00000 0.06281 0.05934 2.14534 A24 2.13301 -0.00168 0.00000 -0.04003 -0.04166 2.09136 A25 2.05479 0.00271 0.00000 0.04846 0.04868 2.10347 A26 2.00556 -0.00029 0.00000 0.00711 0.00772 2.01328 A27 1.94970 -0.00597 0.00000 -0.04040 -0.04278 1.90692 A28 1.54867 0.00293 0.00000 0.04676 0.05046 1.59913 A29 1.53269 0.00359 0.00000 0.04903 0.04664 1.57933 A30 2.07221 0.00100 0.00000 0.01784 0.01734 2.08955 A31 2.13592 -0.00112 0.00000 -0.04970 -0.04830 2.08762 A32 2.01018 0.00008 0.00000 0.01379 0.01169 2.02187 D1 0.61738 -0.00156 0.00000 -0.09759 -0.09839 0.51899 D2 -2.73662 -0.00024 0.00000 -0.05665 -0.05882 -2.79544 D3 -1.05285 -0.00117 0.00000 -0.06034 -0.05856 -1.11141 D4 1.87634 0.00015 0.00000 -0.01940 -0.01899 1.85735 D5 -2.94686 -0.00072 0.00000 -0.11339 -0.11332 -3.06017 D6 -0.01767 0.00059 0.00000 -0.07245 -0.07375 -0.09142 D7 0.93983 -0.00005 0.00000 0.13913 0.14095 1.08079 D8 3.11012 -0.00190 0.00000 0.07373 0.07517 -3.09790 D9 -1.16669 -0.00226 0.00000 0.07888 0.08005 -1.08663 D10 3.05237 0.00209 0.00000 0.24847 0.24845 -2.98237 D11 -1.06053 0.00023 0.00000 0.18307 0.18266 -0.87787 D12 0.94585 -0.00012 0.00000 0.18821 0.18755 1.13339 D13 3.00796 0.00039 0.00000 -0.04463 -0.04546 2.96250 D14 0.07132 -0.00082 0.00000 -0.05885 -0.05998 0.01134 D15 1.05960 0.00198 0.00000 -0.04102 -0.04192 1.01768 D16 -1.87704 0.00077 0.00000 -0.05524 -0.05645 -1.93349 D17 -0.54670 -0.00034 0.00000 -0.09123 -0.09265 -0.63935 D18 2.79985 -0.00154 0.00000 -0.10545 -0.10717 2.69267 D19 -0.88476 -0.00065 0.00000 0.08121 0.08303 -0.80173 D20 1.21969 0.00051 0.00000 0.11331 0.11425 1.33393 D21 -3.05193 0.00029 0.00000 0.12258 0.12502 -2.92690 D22 -3.07360 0.00026 0.00000 0.13499 0.13520 -2.93840 D23 -0.96915 0.00142 0.00000 0.16710 0.16642 -0.80273 D24 1.04242 0.00120 0.00000 0.17637 0.17720 1.21962 D25 1.20287 0.00001 0.00000 0.12763 0.12832 1.33119 D26 -2.97586 0.00117 0.00000 0.15974 0.15953 -2.81633 D27 -0.96429 0.00095 0.00000 0.16901 0.17031 -0.79398 D28 -0.01999 0.00020 0.00000 0.06099 0.05785 0.03786 D29 -2.95160 -0.00105 0.00000 0.02187 0.02003 -2.93157 D30 2.91891 0.00138 0.00000 0.07584 0.07305 2.99197 D31 -0.01270 0.00012 0.00000 0.03672 0.03524 0.02253 D32 -0.04210 0.00044 0.00000 -0.10446 -0.10440 -0.14650 D33 -1.80517 0.00006 0.00000 -0.14636 -0.14835 -1.95352 D34 1.73404 0.00014 0.00000 -0.09697 -0.09922 1.63482 D35 -0.49046 0.00092 0.00000 -0.07763 -0.06916 -0.55962 D36 -2.25353 0.00054 0.00000 -0.11953 -0.11311 -2.36664 D37 1.28569 0.00062 0.00000 -0.07014 -0.06399 1.22170 D38 -1.83324 0.00138 0.00000 -0.01692 -0.01556 -1.84880 D39 2.68688 0.00100 0.00000 -0.05882 -0.05951 2.62737 D40 -0.05709 0.00108 0.00000 -0.00943 -0.01039 -0.06748 D41 1.77379 -0.00041 0.00000 -0.05774 -0.05569 1.71810 D42 0.01073 -0.00079 0.00000 -0.09964 -0.09964 -0.08891 D43 -2.73324 -0.00071 0.00000 -0.05026 -0.05052 -2.78376 Item Value Threshold Converged? Maximum Force 0.014625 0.000450 NO RMS Force 0.002432 0.000300 NO Maximum Displacement 0.316491 0.001800 NO RMS Displacement 0.087036 0.001200 NO Predicted change in Energy=-3.147976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086119 0.115871 1.869972 2 6 0 -1.743530 2.310185 0.251123 3 6 0 -1.713397 1.041614 -0.306185 4 6 0 -1.865122 -0.085856 0.522290 5 1 0 -2.624550 1.046071 2.212907 6 1 0 -1.451679 3.156859 -0.389504 7 1 0 -1.396441 0.897217 -1.350553 8 1 0 -1.648075 -1.094076 0.133447 9 6 0 -0.251496 1.060617 2.369317 10 6 0 -0.168127 2.237751 1.648741 11 1 0 -0.602857 1.080797 3.410974 12 1 0 0.370373 0.195309 2.098983 13 1 0 0.585531 2.337919 0.851469 14 1 0 -0.514518 3.178272 2.102099 15 1 0 -2.142078 -0.704811 2.602323 16 1 0 -2.410940 2.562647 1.090633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.748281 0.000000 3 C 2.394072 1.385919 0.000000 4 C 1.380500 2.414400 1.407331 0.000000 5 H 1.128178 2.494549 2.678814 2.171676 0.000000 6 H 3.841270 1.101108 2.133003 3.393745 3.550155 7 H 3.384957 2.163866 1.100916 2.166479 3.772089 8 H 2.161336 3.407632 2.181448 1.102187 3.139727 9 C 2.123142 2.876513 3.048906 2.707342 2.378247 10 C 2.868800 2.107244 2.764116 3.089957 2.787902 11 H 2.346452 3.577315 3.879705 3.361382 2.350279 12 H 2.468422 3.515091 3.292895 2.749991 3.115499 13 H 3.621127 2.405350 2.881951 3.462477 3.718468 14 H 3.449944 2.385405 3.435469 3.869684 3.001798 15 H 1.101358 3.844110 3.419531 2.187773 1.857421 16 H 2.588357 1.101794 2.179727 2.763240 1.898718 6 7 8 9 10 6 H 0.000000 7 H 2.456145 0.000000 8 H 4.287482 2.496162 0.000000 9 C 3.666847 3.895514 3.404739 0.000000 10 C 2.578121 3.507357 3.948093 1.382688 0.000000 11 H 4.412955 4.830695 4.069980 1.099506 2.152440 12 H 4.275888 3.938731 3.098382 1.099344 2.159692 13 H 2.522083 3.294349 4.157300 2.153132 1.101670 14 H 2.662108 4.231052 4.838750 2.150593 1.100045 15 H 4.933577 4.329861 2.547727 2.597177 3.669397 16 H 1.861203 3.124461 3.856137 2.924778 2.333934 11 12 13 14 15 11 H 0.000000 12 H 1.858114 0.000000 13 H 3.089286 2.488646 0.000000 14 H 2.473936 3.111448 1.865577 0.000000 15 H 2.492291 2.715875 4.445622 4.239989 0.000000 16 H 3.293786 3.789031 3.014389 2.235727 3.610232 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 -0.426828 -1.346742 0.549395 2 6 0 -0.327319 1.399042 0.487569 3 6 0 -1.251755 0.733319 -0.301737 4 6 0 -1.290746 -0.673430 -0.290889 5 1 0 -0.098175 -0.862920 1.514117 6 1 0 -0.205306 2.481783 0.328753 7 1 0 -1.829796 1.276969 -1.064841 8 1 0 -1.875064 -1.218737 -1.049854 9 6 0 1.415570 -0.743500 -0.316286 10 6 0 1.508806 0.631572 -0.205333 11 1 0 1.915809 -1.386858 0.421795 12 1 0 1.214004 -1.212661 -1.289845 13 1 0 1.464166 1.256928 -1.111210 14 1 0 2.029643 1.073231 0.657085 15 1 0 -0.336265 -2.444191 0.569181 16 1 0 -0.045388 1.034892 1.488499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4751529 3.7938631 2.4754577 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 142.3148547395 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997443 0.005979 -0.003619 0.071120 Ang= 8.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114463327153 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.008756715 0.008443483 0.010448236 2 6 0.000066310 0.001143886 -0.009584126 3 6 0.002566345 -0.007011717 0.007991840 4 6 0.000560877 0.006748580 -0.002423814 5 1 0.006179631 -0.014697903 -0.002436602 6 1 -0.000132237 0.001477029 0.002649494 7 1 -0.000167199 0.000406313 0.000807125 8 1 -0.001493239 0.002421522 -0.000568159 9 6 -0.002891803 0.000070276 0.001493486 10 6 0.001715817 -0.001736081 -0.002606559 11 1 0.000659472 -0.000133095 0.001328911 12 1 -0.000945971 0.000267686 -0.000396418 13 1 -0.002024664 0.000376852 0.000159564 14 1 0.001687806 0.000744105 0.000201982 15 1 0.003164315 0.000351949 -0.004615539 16 1 -0.000188746 0.001127116 -0.002449420 ------------------------------------------------------------------- Cartesian Forces: Max 0.014697903 RMS 0.004265755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013966050 RMS 0.002585809 Search for a saddle point. Step number 48 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 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04709 -0.00288 0.01090 0.01469 0.01590 Eigenvalues --- 0.01745 0.01864 0.02160 0.02272 0.02973 Eigenvalues --- 0.02996 0.03487 0.03984 0.04033 0.04943 Eigenvalues --- 0.05187 0.05380 0.05671 0.06116 0.06387 Eigenvalues --- 0.07882 0.08425 0.09895 0.10165 0.11068 Eigenvalues --- 0.11539 0.11747 0.16320 0.33759 0.36753 Eigenvalues --- 0.37621 0.38329 0.38677 0.38877 0.40120 Eigenvalues --- 0.40262 0.41060 0.42458 0.45233 0.46985 Eigenvalues --- 0.53634 0.62370 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D43 1 0.51539 0.37386 0.28691 0.26907 -0.21786 D1 D2 R5 D16 D31 1 -0.21484 -0.16477 -0.16344 0.15467 -0.15319 RFO step: Lambda0=6.936679178D-06 Lambda=-5.38592463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11093454 RMS(Int)= 0.00685983 Iteration 2 RMS(Cart)= 0.00750805 RMS(Int)= 0.00195215 Iteration 3 RMS(Cart)= 0.00003250 RMS(Int)= 0.00195200 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00195200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60877 0.00098 0.00000 -0.00375 -0.00579 2.60298 R2 2.13195 -0.01397 0.00000 -0.06915 -0.07196 2.05999 R3 4.01216 -0.00097 0.00000 -0.03579 -0.03701 3.97515 R4 2.08126 -0.00349 0.00000 -0.00715 -0.00715 2.07411 R5 2.61901 -0.00138 0.00000 -0.00456 -0.00167 2.61733 R6 2.08079 -0.00044 0.00000 -0.00378 -0.00378 2.07701 R7 3.98211 0.00103 0.00000 -0.00583 -0.00789 3.97422 R8 2.08209 -0.00149 0.00000 -0.01249 -0.01249 2.06960 R9 2.65947 -0.00462 0.00000 -0.01560 -0.01492 2.64454 R10 2.08043 -0.00087 0.00000 0.00023 0.00023 2.08065 R11 2.08283 -0.00231 0.00000 -0.00048 -0.00048 2.08236 R12 4.49424 -0.00073 0.00000 -0.01280 -0.00855 4.48569 R13 2.61290 0.00357 0.00000 0.00101 -0.00063 2.61227 R14 2.07776 0.00105 0.00000 0.00048 0.00048 2.07824 R15 2.07746 -0.00065 0.00000 0.00075 0.00075 2.07821 R16 2.08186 -0.00147 0.00000 -0.00194 -0.00194 2.07992 R17 2.07878 0.00019 0.00000 0.00149 0.00149 2.08027 A1 2.08706 0.00254 0.00000 0.09658 0.09500 2.18205 A2 1.72773 -0.00555 0.00000 -0.10309 -0.10131 1.62642 A3 2.15124 -0.00002 0.00000 -0.03824 -0.03915 2.11209 A4 1.96927 -0.00209 0.00000 -0.02552 -0.02667 1.94260 A5 1.79168 0.00184 0.00000 0.01619 0.01080 1.80247 A6 2.05342 0.00388 0.00000 0.00267 -0.00021 2.05320 A7 1.79157 -0.00625 0.00000 -0.06662 -0.06808 1.72350 A8 2.12857 -0.00121 0.00000 0.01060 0.01248 2.14106 A9 1.78662 0.00102 0.00000 -0.00754 -0.00584 1.78078 A10 2.01271 -0.00187 0.00000 0.00908 0.00885 2.02156 A11 1.52617 0.00326 0.00000 0.02837 0.02753 1.55369 A12 2.08776 0.00355 0.00000 0.04277 0.04585 2.13360 A13 2.10340 -0.00186 0.00000 -0.02838 -0.02948 2.07392 A14 2.07648 -0.00163 0.00000 -0.01444 -0.01639 2.06009 A15 2.06563 0.00595 0.00000 0.07476 0.07225 2.13788 A16 2.10551 -0.00172 0.00000 -0.02973 -0.02961 2.07591 A17 2.09893 -0.00430 0.00000 -0.05395 -0.05279 2.04615 A18 1.88426 0.00033 0.00000 0.02755 0.02525 1.90951 A19 1.52563 -0.00028 0.00000 -0.02838 -0.02952 1.49611 A20 1.65161 0.00084 0.00000 -0.00242 0.00018 1.65179 A21 1.60190 0.00473 0.00000 0.03545 0.03468 1.63657 A22 1.31145 -0.00034 0.00000 0.00054 -0.00052 1.31093 A23 2.14534 -0.00262 0.00000 -0.01742 -0.01643 2.12891 A24 2.09136 0.00293 0.00000 0.05135 0.05307 2.14443 A25 2.10347 -0.00320 0.00000 -0.03541 -0.03651 2.06696 A26 2.01328 0.00001 0.00000 -0.01518 -0.01540 1.99787 A27 1.90692 0.00309 0.00000 0.02228 0.01557 1.92249 A28 1.59913 -0.00249 0.00000 -0.05015 -0.04931 1.54982 A29 1.57933 -0.00031 0.00000 0.03127 0.03555 1.61488 A30 2.08955 -0.00080 0.00000 -0.00563 -0.00350 2.08605 A31 2.08762 0.00098 0.00000 0.00913 0.00734 2.09496 A32 2.02187 -0.00040 0.00000 -0.00580 -0.00567 2.01620 D1 0.51899 0.00161 0.00000 0.02860 0.02574 0.54473 D2 -2.79544 0.00068 0.00000 -0.03483 -0.03795 -2.83338 D3 -1.11141 0.00039 0.00000 0.03903 0.04063 -1.07078 D4 1.85735 -0.00053 0.00000 -0.02441 -0.02305 1.83429 D5 -3.06017 0.00233 0.00000 0.11412 0.11202 -2.94816 D6 -0.09142 0.00140 0.00000 0.05069 0.04833 -0.04308 D7 1.08079 -0.00352 0.00000 0.09353 0.09013 1.17092 D8 -3.09790 -0.00047 0.00000 0.14188 0.13954 -2.95835 D9 -1.08663 -0.00049 0.00000 0.12474 0.12226 -0.96438 D10 -2.98237 -0.00509 0.00000 0.01642 0.01532 -2.96705 D11 -0.87787 -0.00204 0.00000 0.06477 0.06473 -0.81314 D12 1.13339 -0.00206 0.00000 0.04763 0.04745 1.18084 D13 2.96250 -0.00129 0.00000 -0.04484 -0.04612 2.91638 D14 0.01134 -0.00149 0.00000 -0.04301 -0.04408 -0.03274 D15 1.01768 -0.00019 0.00000 0.00649 0.00360 1.02127 D16 -1.93349 -0.00039 0.00000 0.00832 0.00563 -1.92786 D17 -0.63935 0.00024 0.00000 0.01218 0.01160 -0.62775 D18 2.69267 0.00004 0.00000 0.01401 0.01364 2.70631 D19 -0.80173 0.00276 0.00000 0.17306 0.17101 -0.63072 D20 1.33393 0.00160 0.00000 0.15096 0.14984 1.48378 D21 -2.92690 0.00113 0.00000 0.14511 0.14323 -2.78367 D22 -2.93840 0.00059 0.00000 0.19998 0.19854 -2.73986 D23 -0.80273 -0.00057 0.00000 0.17788 0.17737 -0.62537 D24 1.21962 -0.00104 0.00000 0.17202 0.17076 1.39037 D25 1.33119 0.00173 0.00000 0.18479 0.18367 1.51486 D26 -2.81633 0.00057 0.00000 0.16270 0.16250 -2.65383 D27 -0.79398 0.00010 0.00000 0.15684 0.15589 -0.63809 D28 0.03786 -0.00134 0.00000 -0.07401 -0.07580 -0.03794 D29 -2.93157 -0.00067 0.00000 -0.01324 -0.01524 -2.94681 D30 2.99197 -0.00118 0.00000 -0.07747 -0.07932 2.91264 D31 0.02253 -0.00052 0.00000 -0.01670 -0.01876 0.00377 D32 -0.14650 -0.00117 0.00000 -0.17742 -0.18020 -0.32670 D33 -1.95352 0.00028 0.00000 -0.12669 -0.12713 -2.08064 D34 1.63482 0.00094 0.00000 -0.11947 -0.12111 1.51371 D35 -0.55962 -0.00022 0.00000 -0.16595 -0.16810 -0.72772 D36 -2.36664 0.00123 0.00000 -0.11522 -0.11502 -2.48166 D37 1.22170 0.00189 0.00000 -0.10800 -0.10901 1.11269 D38 -1.84880 -0.00221 0.00000 -0.18057 -0.18253 -2.03133 D39 2.62737 -0.00077 0.00000 -0.12984 -0.12946 2.49791 D40 -0.06748 -0.00011 0.00000 -0.12262 -0.12344 -0.19092 D41 1.71810 -0.00152 0.00000 -0.17914 -0.18161 1.53649 D42 -0.08891 -0.00007 0.00000 -0.12841 -0.12854 -0.21745 D43 -2.78376 0.00059 0.00000 -0.12119 -0.12252 -2.90629 Item Value Threshold Converged? Maximum Force 0.013966 0.000450 NO RMS Force 0.002586 0.000300 NO Maximum Displacement 0.444320 0.001800 NO RMS Displacement 0.110584 0.001200 NO Predicted change in Energy=-4.197938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136243 0.120645 1.944670 2 6 0 -1.721938 2.355976 0.178700 3 6 0 -1.669993 1.043116 -0.259497 4 6 0 -1.893081 -0.039785 0.598390 5 1 0 -2.642166 0.976697 2.391362 6 1 0 -1.327389 3.133045 -0.491026 7 1 0 -1.269054 0.833982 -1.263384 8 1 0 -1.648994 -1.044235 0.216602 9 6 0 -0.271053 1.028771 2.292994 10 6 0 -0.233297 2.257607 1.660983 11 1 0 -0.507118 0.913910 3.360959 12 1 0 0.312365 0.201185 1.863859 13 1 0 0.521836 2.443987 0.882231 14 1 0 -0.616457 3.153037 2.174039 15 1 0 -2.129314 -0.739051 2.626976 16 1 0 -2.431128 2.697497 0.940175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.878716 0.000000 3 C 2.434480 1.385033 0.000000 4 C 1.377437 2.438257 1.399433 0.000000 5 H 1.090100 2.764978 2.824285 2.192969 0.000000 6 H 3.957450 1.099107 2.130443 3.402011 3.832314 7 H 3.398893 2.145035 1.101035 2.149204 3.906785 8 H 2.140227 3.401204 2.141061 1.101935 3.130517 9 C 2.103557 2.887348 2.910747 2.577686 2.373724 10 C 2.875463 2.103067 2.688370 3.026879 2.824329 11 H 2.299824 3.698934 3.804823 3.234534 2.345739 12 H 2.451265 3.408999 3.024439 2.554108 3.099829 13 H 3.686743 2.353130 2.840792 3.475846 3.800174 14 H 3.399671 2.416356 3.388777 3.782400 2.981138 15 H 1.097573 3.967267 3.423276 2.158689 1.806191 16 H 2.781391 1.095186 2.180715 2.810520 2.260892 6 7 8 9 10 6 H 0.000000 7 H 2.426032 0.000000 8 H 4.248980 2.421241 0.000000 9 C 3.646174 3.698888 3.241524 0.000000 10 C 2.567990 3.413418 3.872028 1.382354 0.000000 11 H 4.520530 4.687375 3.876235 1.099759 2.184129 12 H 4.102448 3.561034 2.848062 1.099742 2.137236 13 H 2.404219 3.225378 4.162121 2.149828 1.100644 14 H 2.758332 4.197592 4.744975 2.155449 1.100833 15 H 5.035687 4.283617 2.476640 2.586479 3.675321 16 H 1.859106 3.111073 3.890482 3.046423 2.354470 11 12 13 14 15 11 H 0.000000 12 H 1.849552 0.000000 13 H 3.089332 2.457159 0.000000 14 H 2.536616 3.110041 1.862050 0.000000 15 H 2.429513 2.725471 4.494937 4.200267 0.000000 16 H 3.569761 3.822502 2.964392 2.241198 3.840085 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 -1.227073 -0.801983 0.576433 2 6 0 0.694603 1.339005 0.474772 3 6 0 -0.440998 1.321422 -0.317956 4 6 0 -1.383256 0.288986 -0.249840 5 1 0 -0.713090 -0.790249 1.537683 6 1 0 1.486036 2.056430 0.215982 7 1 0 -0.520012 2.040197 -1.148255 8 1 0 -2.151542 0.254535 -1.039023 9 6 0 0.545557 -1.416444 -0.374973 10 6 0 1.540432 -0.486534 -0.137499 11 1 0 0.441501 -2.341764 0.210198 12 1 0 0.097688 -1.459290 -1.378472 13 1 0 2.004680 0.039571 -0.985499 14 1 0 2.158462 -0.560590 0.770459 15 1 0 -1.879898 -1.679449 0.484020 16 1 0 0.700590 0.973899 1.507290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2800436 4.0213018 2.5149810 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 142.6420579834 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938157 -0.005569 0.001816 0.346160 Ang= -40.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115424570362 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 0.004709801 -0.001583867 0.002700039 2 6 0.004040376 -0.006532832 -0.002013791 3 6 -0.004075421 -0.000831794 0.003510707 4 6 -0.000352843 0.002099128 -0.008157954 5 1 -0.005077964 0.007976773 -0.003180508 6 1 -0.001381825 0.002896034 0.001010620 7 1 -0.000309974 -0.000699207 -0.000911052 8 1 -0.002261638 -0.001478438 -0.000532807 9 6 0.001502443 -0.002894886 0.004878596 10 6 0.000047027 0.003177344 0.000420876 11 1 0.000867593 0.003905109 0.000671469 12 1 0.002113075 -0.001042155 0.001221775 13 1 -0.000489664 0.000131021 -0.000213134 14 1 0.002074312 -0.000238997 0.000740411 15 1 0.001203164 -0.004392450 -0.001508424 16 1 -0.002608463 -0.000490785 0.001363176 ------------------------------------------------------------------- Cartesian Forces: Max 0.008157954 RMS 0.002961336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007227453 RMS 0.002292844 Search for a saddle point. Step number 49 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 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04669 -0.00176 0.01113 0.01447 0.01578 Eigenvalues --- 0.01727 0.01890 0.02214 0.02311 0.02945 Eigenvalues --- 0.02994 0.03343 0.03824 0.03959 0.05062 Eigenvalues --- 0.05179 0.05658 0.05732 0.06101 0.06547 Eigenvalues --- 0.07771 0.08408 0.09994 0.10181 0.11438 Eigenvalues --- 0.11671 0.11921 0.16323 0.33753 0.36783 Eigenvalues --- 0.37631 0.38284 0.38677 0.38880 0.40180 Eigenvalues --- 0.40234 0.41066 0.42460 0.45334 0.46822 Eigenvalues --- 0.54127 0.61710 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D1 1 -0.50179 -0.37027 -0.28893 -0.27562 0.22993 D43 D2 R5 D31 D29 1 0.21686 0.17830 0.16149 0.15848 0.15189 RFO step: Lambda0=5.442582132D-06 Lambda=-4.64409623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08972128 RMS(Int)= 0.00434251 Iteration 2 RMS(Cart)= 0.00516198 RMS(Int)= 0.00133891 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00133890 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60298 0.00334 0.00000 0.00365 0.00335 2.60632 R2 2.05999 0.00684 0.00000 0.02104 0.02065 2.08064 R3 3.97515 0.00392 0.00000 0.02521 0.02427 3.99942 R4 2.07411 0.00251 0.00000 0.00246 0.00246 2.07657 R5 2.61733 -0.00091 0.00000 -0.00314 -0.00194 2.61539 R6 2.07701 0.00094 0.00000 0.00040 0.00040 2.07741 R7 3.97422 0.00330 0.00000 0.00491 0.00458 3.97881 R8 2.06960 0.00248 0.00000 0.00716 0.00716 2.07676 R9 2.64454 -0.00561 0.00000 -0.00332 -0.00246 2.64208 R10 2.08065 0.00085 0.00000 0.00016 0.00016 2.08082 R11 2.08236 0.00103 0.00000 -0.00012 -0.00012 2.08224 R12 4.48569 0.00028 0.00000 0.00103 0.00188 4.48756 R13 2.61227 0.00087 0.00000 0.00534 0.00438 2.61665 R14 2.07824 0.00006 0.00000 -0.00018 -0.00018 2.07806 R15 2.07821 0.00143 0.00000 0.00025 0.00025 2.07846 R16 2.07992 -0.00016 0.00000 -0.00016 -0.00016 2.07975 R17 2.08027 -0.00057 0.00000 -0.00094 -0.00094 2.07933 A1 2.18205 -0.00452 0.00000 -0.04306 -0.04272 2.13933 A2 1.62642 0.00723 0.00000 0.07006 0.06866 1.69508 A3 2.11209 -0.00174 0.00000 -0.00718 -0.00681 2.10528 A4 1.94260 0.00521 0.00000 0.03653 0.03500 1.97760 A5 1.80247 -0.00153 0.00000 -0.02119 -0.01951 1.78296 A6 2.05320 0.00047 0.00000 0.01988 0.01959 2.07279 A7 1.72350 0.00708 0.00000 0.01889 0.01633 1.73982 A8 2.14106 -0.00139 0.00000 -0.01827 -0.01761 2.12345 A9 1.78078 -0.00219 0.00000 -0.00388 -0.00215 1.77863 A10 2.02156 -0.00015 0.00000 -0.00712 -0.00726 2.01429 A11 1.55369 -0.00260 0.00000 -0.00440 -0.00439 1.54930 A12 2.13360 -0.00153 0.00000 -0.01770 -0.01684 2.11676 A13 2.07392 0.00146 0.00000 0.01056 0.01017 2.08410 A14 2.06009 0.00011 0.00000 0.00736 0.00673 2.06683 A15 2.13788 -0.00433 0.00000 -0.02251 -0.02333 2.11455 A16 2.07591 0.00174 0.00000 0.00963 0.00992 2.08582 A17 2.04615 0.00265 0.00000 0.01794 0.01806 2.06421 A18 1.90951 -0.00298 0.00000 0.00435 -0.00022 1.90929 A19 1.49611 0.00305 0.00000 0.04400 0.04525 1.54136 A20 1.65179 0.00037 0.00000 -0.03517 -0.03233 1.61946 A21 1.63657 -0.00557 0.00000 0.03649 0.03450 1.67107 A22 1.31093 0.00325 0.00000 -0.01004 -0.00820 1.30273 A23 2.12891 0.00207 0.00000 -0.03029 -0.03036 2.09855 A24 2.14443 -0.00291 0.00000 -0.02952 -0.02889 2.11554 A25 2.06696 0.00197 0.00000 0.01464 0.01438 2.08134 A26 1.99787 0.00084 0.00000 0.00935 0.00954 2.00741 A27 1.92249 -0.00244 0.00000 0.00832 0.00182 1.92431 A28 1.54982 0.00137 0.00000 0.02226 0.02446 1.57428 A29 1.61488 0.00131 0.00000 -0.03153 -0.02819 1.58669 A30 2.08605 0.00127 0.00000 -0.00191 -0.00116 2.08490 A31 2.09496 -0.00104 0.00000 0.00159 0.00149 2.09645 A32 2.01620 -0.00026 0.00000 0.00079 0.00066 2.01685 D1 0.54473 0.00129 0.00000 0.02904 0.02874 0.57346 D2 -2.83338 0.00201 0.00000 0.05693 0.05567 -2.77771 D3 -1.07078 0.00087 0.00000 0.00434 0.00696 -1.06382 D4 1.83429 0.00159 0.00000 0.03223 0.03389 1.86819 D5 -2.94816 -0.00156 0.00000 -0.01402 -0.01278 -2.96094 D6 -0.04308 -0.00084 0.00000 0.01387 0.01415 -0.02893 D7 1.17092 0.00046 0.00000 -0.13792 -0.13912 1.03180 D8 -2.95835 -0.00194 0.00000 -0.15247 -0.15270 -3.11105 D9 -0.96438 -0.00094 0.00000 -0.13905 -0.14009 -1.10446 D10 -2.96705 0.00059 0.00000 -0.12788 -0.12872 -3.09577 D11 -0.81314 -0.00181 0.00000 -0.14244 -0.14230 -0.95544 D12 1.18084 -0.00082 0.00000 -0.12902 -0.12969 1.05115 D13 2.91638 0.00139 0.00000 0.03333 0.03197 2.94835 D14 -0.03274 0.00116 0.00000 0.03107 0.03074 -0.00200 D15 1.02127 -0.00047 0.00000 0.01976 0.01737 1.03864 D16 -1.92786 -0.00070 0.00000 0.01750 0.01615 -1.91171 D17 -0.62775 -0.00168 0.00000 0.01643 0.01587 -0.61188 D18 2.70631 -0.00191 0.00000 0.01416 0.01465 2.72096 D19 -0.63072 -0.00039 0.00000 -0.15879 -0.15980 -0.79051 D20 1.48378 0.00107 0.00000 -0.14995 -0.15025 1.33353 D21 -2.78367 0.00086 0.00000 -0.14822 -0.14901 -2.93268 D22 -2.73986 -0.00263 0.00000 -0.18524 -0.18579 -2.92565 D23 -0.62537 -0.00117 0.00000 -0.17640 -0.17624 -0.80161 D24 1.39037 -0.00137 0.00000 -0.17467 -0.17500 1.21537 D25 1.51486 -0.00169 0.00000 -0.17659 -0.17717 1.33769 D26 -2.65383 -0.00023 0.00000 -0.16776 -0.16762 -2.82145 D27 -0.63809 -0.00044 0.00000 -0.16603 -0.16639 -0.80447 D28 -0.03794 -0.00029 0.00000 0.02553 0.02556 -0.01238 D29 -2.94681 -0.00090 0.00000 -0.00096 -0.00010 -2.94691 D30 2.91264 0.00009 0.00000 0.02815 0.02717 2.93981 D31 0.00377 -0.00052 0.00000 0.00165 0.00151 0.00528 D32 -0.32670 0.00143 0.00000 0.18687 0.18550 -0.14120 D33 -2.08064 0.00069 0.00000 0.15472 0.15434 -1.92631 D34 1.51371 0.00082 0.00000 0.15335 0.15171 1.66542 D35 -0.72772 0.00150 0.00000 0.15599 0.15578 -0.57194 D36 -2.48166 0.00076 0.00000 0.12384 0.12462 -2.35704 D37 1.11269 0.00089 0.00000 0.12247 0.12200 1.23468 D38 -2.03133 0.00092 0.00000 0.14099 0.14157 -1.88976 D39 2.49791 0.00019 0.00000 0.10884 0.11041 2.60833 D40 -0.19092 0.00032 0.00000 0.10747 0.10779 -0.08313 D41 1.53649 0.00093 0.00000 0.15343 0.15227 1.68876 D42 -0.21745 0.00020 0.00000 0.12128 0.12111 -0.09634 D43 -2.90629 0.00033 0.00000 0.11991 0.11849 -2.78780 Item Value Threshold Converged? Maximum Force 0.007227 0.000450 NO RMS Force 0.002293 0.000300 NO Maximum Displacement 0.386788 0.001800 NO RMS Displacement 0.089283 0.001200 NO Predicted change in Energy=-3.212147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106553 0.097381 1.901706 2 6 0 -1.743397 2.345528 0.220990 3 6 0 -1.695135 1.056559 -0.280707 4 6 0 -1.881783 -0.052975 0.549270 5 1 0 -2.654178 0.956230 2.319732 6 1 0 -1.412053 3.175223 -0.419570 7 1 0 -1.329901 0.888659 -1.305833 8 1 0 -1.650734 -1.051717 0.145223 9 6 0 -0.282403 1.065456 2.364803 10 6 0 -0.183546 2.235472 1.630902 11 1 0 -0.594675 1.078775 3.419112 12 1 0 0.317989 0.192827 2.068538 13 1 0 0.558493 2.305333 0.821132 14 1 0 -0.493482 3.193450 2.074697 15 1 0 -2.083898 -0.772314 2.573007 16 1 0 -2.427768 2.622496 1.035033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830345 0.000000 3 C 2.419135 1.384005 0.000000 4 C 1.379208 2.424816 1.398129 0.000000 5 H 1.101027 2.676638 2.773465 2.179363 0.000000 6 H 3.917111 1.099318 2.141998 3.403022 3.737723 7 H 3.393761 2.150496 1.101122 2.152360 3.860440 8 H 2.147890 3.399352 2.151329 1.101872 3.125258 9 C 2.116400 2.892927 2.999103 2.665534 2.374717 10 C 2.888377 2.105493 2.707210 3.048102 2.866177 11 H 2.356147 3.626597 3.860074 3.342679 2.337778 12 H 2.432149 3.506689 3.212111 2.684697 3.078906 13 H 3.625625 2.379177 2.802200 3.404478 3.793037 14 H 3.495363 2.391128 3.399736 3.846243 3.119904 15 H 1.098876 3.920314 3.411686 2.157270 1.837725 16 H 2.688960 1.098973 2.172574 2.773483 2.116165 6 7 8 9 10 6 H 0.000000 7 H 2.453688 0.000000 8 H 4.271180 2.444086 0.000000 9 C 3.671507 3.821267 3.358763 0.000000 10 C 2.568423 3.428184 3.894289 1.384673 0.000000 11 H 4.449570 4.785583 4.046308 1.099663 2.169025 12 H 4.251872 3.819176 3.020580 1.099875 2.148362 13 H 2.485780 3.177574 4.075208 2.151121 1.100558 14 H 2.658096 4.176080 4.804534 2.158026 1.100336 15 H 4.998994 4.286344 2.481901 2.581886 3.680445 16 H 1.858239 3.113062 3.859453 2.965680 2.354014 11 12 13 14 15 11 H 0.000000 12 H 1.855239 0.000000 13 H 3.095761 2.465065 0.000000 14 H 2.507896 3.108419 1.861943 0.000000 15 H 2.521946 2.637243 4.418507 4.301746 0.000000 16 H 3.380405 3.809279 3.010665 2.268998 3.742772 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 -0.505518 -1.366160 0.543507 2 6 0 -0.254075 1.452586 0.495553 3 6 0 -1.175189 0.798471 -0.303916 4 6 0 -1.303408 -0.593447 -0.274111 5 1 0 -0.146612 -1.016314 1.523841 6 1 0 -0.056252 2.518179 0.311500 7 1 0 -1.689966 1.355196 -1.102372 8 1 0 -1.911132 -1.078399 -1.054890 9 6 0 1.352670 -0.815388 -0.306750 10 6 0 1.519051 0.555093 -0.199881 11 1 0 1.841888 -1.505326 0.396036 12 1 0 1.095835 -1.251071 -1.283449 13 1 0 1.482607 1.177067 -1.107102 14 1 0 2.084902 0.978470 0.643507 15 1 0 -0.491906 -2.460122 0.440594 16 1 0 -0.010549 1.095396 1.505926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3565017 3.9080771 2.4802025 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 142.3854415639 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947386 0.002250 0.000389 -0.320084 Ang= 37.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112261933714 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 0.000902934 0.000761759 0.004777175 2 6 0.001497299 -0.002208362 -0.001836192 3 6 -0.000719662 -0.000651318 0.001733428 4 6 0.001104374 0.001301943 -0.003522837 5 1 -0.000688086 0.000508323 -0.002224738 6 1 -0.000532736 0.001283203 0.001051869 7 1 -0.000439384 -0.000270665 -0.000569893 8 1 -0.001379430 -0.000324428 -0.000410199 9 6 -0.000677561 -0.000279511 0.000498144 10 6 0.000054190 -0.000564032 0.000094076 11 1 0.000148457 0.001598668 0.000074912 12 1 0.000373783 -0.000259801 0.000670056 13 1 -0.000422569 0.000424253 0.000057557 14 1 0.001286102 -0.000148432 0.000606445 15 1 0.000713703 -0.001267103 -0.000977963 16 1 -0.001221415 0.000095501 -0.000021841 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777175 RMS 0.001264897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465879 RMS 0.000683753 Search for a saddle point. Step number 50 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 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04707 0.00103 0.00950 0.01165 0.01586 Eigenvalues --- 0.01729 0.01891 0.02187 0.02373 0.02811 Eigenvalues --- 0.02980 0.03411 0.03812 0.03996 0.05111 Eigenvalues --- 0.05235 0.05700 0.05879 0.06182 0.06641 Eigenvalues --- 0.07715 0.08493 0.10102 0.10615 0.11493 Eigenvalues --- 0.11567 0.12856 0.16347 0.33872 0.36764 Eigenvalues --- 0.37622 0.38295 0.38676 0.38883 0.40211 Eigenvalues --- 0.40281 0.41069 0.42462 0.45305 0.46871 Eigenvalues --- 0.53966 0.62316 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D1 1 -0.50944 -0.37358 -0.28311 -0.26825 0.22951 D43 D2 R5 D31 D29 1 0.22029 0.17501 0.16160 0.15635 0.14830 RFO step: Lambda0=8.814520658D-06 Lambda=-8.79891181D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04138582 RMS(Int)= 0.00097270 Iteration 2 RMS(Cart)= 0.00116840 RMS(Int)= 0.00028868 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60632 0.00247 0.00000 0.00613 0.00617 2.61250 R2 2.08064 0.00012 0.00000 0.00051 0.00050 2.08114 R3 3.99942 0.00015 0.00000 -0.00249 -0.00269 3.99673 R4 2.07657 0.00042 0.00000 -0.00046 -0.00046 2.07612 R5 2.61539 -0.00018 0.00000 -0.00524 -0.00505 2.61034 R6 2.07741 0.00019 0.00000 -0.00107 -0.00107 2.07634 R7 3.97881 0.00127 0.00000 0.02797 0.02786 4.00667 R8 2.07676 0.00077 0.00000 0.00312 0.00312 2.07988 R9 2.64208 -0.00175 0.00000 -0.00164 -0.00142 2.64066 R10 2.08082 0.00043 0.00000 0.00095 0.00095 2.08177 R11 2.08224 0.00016 0.00000 -0.00005 -0.00005 2.08218 R12 4.48756 -0.00007 0.00000 -0.00690 -0.00676 4.48081 R13 2.61665 -0.00065 0.00000 -0.00699 -0.00722 2.60944 R14 2.07806 0.00005 0.00000 0.00070 0.00070 2.07876 R15 2.07846 0.00023 0.00000 -0.00052 -0.00052 2.07794 R16 2.07975 -0.00030 0.00000 -0.00137 -0.00137 2.07838 R17 2.07933 -0.00025 0.00000 -0.00062 -0.00062 2.07872 A1 2.13933 -0.00193 0.00000 -0.01928 -0.01912 2.12021 A2 1.69508 0.00130 0.00000 0.02132 0.02095 1.71603 A3 2.10528 -0.00038 0.00000 -0.01276 -0.01259 2.09269 A4 1.97760 0.00187 0.00000 0.02846 0.02815 2.00575 A5 1.78296 -0.00012 0.00000 -0.01033 -0.00990 1.77306 A6 2.07279 0.00066 0.00000 0.02255 0.02261 2.09541 A7 1.73982 0.00140 0.00000 -0.00839 -0.00893 1.73090 A8 2.12345 -0.00050 0.00000 -0.00931 -0.00932 2.11413 A9 1.77863 -0.00063 0.00000 -0.00443 -0.00396 1.77467 A10 2.01429 -0.00046 0.00000 -0.00915 -0.00919 2.00511 A11 1.54930 -0.00019 0.00000 0.00025 0.00019 1.54949 A12 2.11676 -0.00030 0.00000 -0.00821 -0.00830 2.10847 A13 2.08410 0.00047 0.00000 0.00666 0.00671 2.09080 A14 2.06683 -0.00014 0.00000 0.00275 0.00274 2.06956 A15 2.11455 -0.00090 0.00000 -0.00270 -0.00308 2.11147 A16 2.08582 0.00054 0.00000 0.00309 0.00307 2.08889 A17 2.06421 0.00043 0.00000 0.00509 0.00506 2.06927 A18 1.90929 -0.00029 0.00000 0.00785 0.00691 1.91620 A19 1.54136 0.00059 0.00000 0.01819 0.01848 1.55985 A20 1.61946 0.00007 0.00000 -0.02105 -0.02044 1.59902 A21 1.67107 -0.00104 0.00000 0.02504 0.02462 1.69570 A22 1.30273 0.00092 0.00000 -0.00784 -0.00723 1.29550 A23 2.09855 0.00018 0.00000 -0.02315 -0.02332 2.07522 A24 2.11554 -0.00105 0.00000 -0.01885 -0.01869 2.09685 A25 2.08134 0.00055 0.00000 0.01309 0.01301 2.09435 A26 2.00741 0.00038 0.00000 0.00348 0.00355 2.01096 A27 1.92431 -0.00055 0.00000 -0.00712 -0.00855 1.91576 A28 1.57428 -0.00001 0.00000 0.00482 0.00542 1.57970 A29 1.58669 0.00085 0.00000 -0.00829 -0.00765 1.57905 A30 2.08490 0.00079 0.00000 0.01025 0.01036 2.09526 A31 2.09645 -0.00073 0.00000 0.00029 0.00030 2.09675 A32 2.01685 -0.00018 0.00000 -0.00640 -0.00648 2.01037 D1 0.57346 0.00057 0.00000 0.01538 0.01531 0.58877 D2 -2.77771 0.00099 0.00000 0.04646 0.04620 -2.73151 D3 -1.06382 0.00022 0.00000 0.00797 0.00837 -1.05545 D4 1.86819 0.00064 0.00000 0.03905 0.03927 1.90745 D5 -2.96094 -0.00037 0.00000 0.01046 0.01074 -2.95020 D6 -0.02893 0.00005 0.00000 0.04154 0.04163 0.01270 D7 1.03180 0.00004 0.00000 -0.06511 -0.06544 0.96636 D8 -3.11105 -0.00092 0.00000 -0.07666 -0.07670 3.09544 D9 -1.10446 -0.00052 0.00000 -0.07224 -0.07245 -1.17691 D10 -3.09577 0.00004 0.00000 -0.07444 -0.07469 3.11272 D11 -0.95544 -0.00091 0.00000 -0.08599 -0.08595 -1.04138 D12 1.05115 -0.00051 0.00000 -0.08157 -0.08170 0.96945 D13 2.94835 0.00019 0.00000 0.01661 0.01632 2.96467 D14 -0.00200 0.00000 0.00000 0.00900 0.00888 0.00688 D15 1.03864 -0.00020 0.00000 0.01887 0.01849 1.05713 D16 -1.91171 -0.00038 0.00000 0.01126 0.01105 -1.90066 D17 -0.61188 -0.00075 0.00000 0.02594 0.02583 -0.58605 D18 2.72096 -0.00093 0.00000 0.01832 0.01839 2.73935 D19 -0.79051 -0.00022 0.00000 -0.07828 -0.07824 -0.86876 D20 1.33353 0.00051 0.00000 -0.06664 -0.06661 1.26692 D21 -2.93268 0.00034 0.00000 -0.07305 -0.07310 -3.00578 D22 -2.92565 -0.00121 0.00000 -0.09805 -0.09804 -3.02369 D23 -0.80161 -0.00048 0.00000 -0.08642 -0.08641 -0.88801 D24 1.21537 -0.00065 0.00000 -0.09283 -0.09290 1.12247 D25 1.33769 -0.00065 0.00000 -0.08839 -0.08837 1.24932 D26 -2.82145 0.00008 0.00000 -0.07675 -0.07674 -2.89819 D27 -0.80447 -0.00009 0.00000 -0.08316 -0.08323 -0.88770 D28 -0.01238 -0.00015 0.00000 -0.00417 -0.00421 -0.01658 D29 -2.94691 -0.00058 0.00000 -0.03466 -0.03454 -2.98145 D30 2.93981 0.00009 0.00000 0.00380 0.00359 2.94340 D31 0.00528 -0.00034 0.00000 -0.02669 -0.02675 -0.02147 D32 -0.14120 -0.00006 0.00000 0.08154 0.08130 -0.05991 D33 -1.92631 -0.00008 0.00000 0.07506 0.07501 -1.85130 D34 1.66542 0.00026 0.00000 0.06631 0.06598 1.73140 D35 -0.57194 0.00039 0.00000 0.06895 0.06891 -0.50303 D36 -2.35704 0.00038 0.00000 0.06246 0.06263 -2.29441 D37 1.23468 0.00071 0.00000 0.05372 0.05360 1.28828 D38 -1.88976 -0.00011 0.00000 0.06211 0.06232 -1.82744 D39 2.60833 -0.00013 0.00000 0.05563 0.05603 2.66436 D40 -0.08313 0.00021 0.00000 0.04688 0.04700 -0.03613 D41 1.68876 0.00012 0.00000 0.06710 0.06692 1.75568 D42 -0.09634 0.00010 0.00000 0.06061 0.06063 -0.03571 D43 -2.78780 0.00043 0.00000 0.05187 0.05160 -2.73620 Item Value Threshold Converged? Maximum Force 0.002466 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.171290 0.001800 NO RMS Displacement 0.041381 0.001200 NO Predicted change in Energy=-5.077490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091956 0.089041 1.890252 2 6 0 -1.758676 2.342104 0.233432 3 6 0 -1.696900 1.064485 -0.288054 4 6 0 -1.871939 -0.052763 0.532784 5 1 0 -2.658252 0.942471 2.294988 6 1 0 -1.457099 3.202177 -0.380226 7 1 0 -1.338349 0.910503 -1.318251 8 1 0 -1.664973 -1.051060 0.114901 9 6 0 -0.293177 1.083068 2.389681 10 6 0 -0.157393 2.219933 1.617762 11 1 0 -0.639264 1.160536 3.430975 12 1 0 0.302084 0.187717 2.159181 13 1 0 0.570106 2.242116 0.793209 14 1 0 -0.427215 3.203205 2.030547 15 1 0 -2.047771 -0.790514 2.547080 16 1 0 -2.432249 2.583366 1.069774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816455 0.000000 3 C 2.419210 1.381331 0.000000 4 C 1.382474 2.416160 1.397375 0.000000 5 H 1.101293 2.649192 2.758839 2.171207 0.000000 6 H 3.905090 1.098750 2.153074 3.405924 3.702136 7 H 3.396647 2.152645 1.101623 2.153818 3.846903 8 H 2.152676 3.396527 2.153816 1.101843 3.116657 9 C 2.114976 2.895215 3.023417 2.688990 2.371142 10 C 2.890932 2.120236 2.708741 3.046636 2.888744 11 H 2.373235 3.587961 3.867687 3.375069 2.326872 12 H 2.411118 3.549172 3.279271 2.725688 3.058053 13 H 3.595249 2.397201 2.774034 3.361232 3.790345 14 H 3.533987 2.396645 3.400314 3.864175 3.187220 15 H 1.098633 3.905104 3.406189 2.152344 1.854583 16 H 2.647761 1.100624 2.165972 2.747995 2.060282 6 7 8 9 10 6 H 0.000000 7 H 2.479065 0.000000 8 H 4.287003 2.451191 0.000000 9 C 3.676646 3.856284 3.407484 0.000000 10 C 2.577983 3.424827 3.902664 1.380855 0.000000 11 H 4.400274 4.806910 4.115772 1.100032 2.154592 12 H 4.316281 3.912285 3.095636 1.099599 2.152708 13 H 2.531448 3.142238 4.037412 2.153457 1.099834 14 H 2.621544 4.159459 4.827061 2.154513 1.100009 15 H 4.985941 4.282234 2.475866 2.571708 3.674228 16 H 1.853738 3.114121 3.835302 2.927230 2.367983 11 12 13 14 15 11 H 0.000000 12 H 1.857410 0.000000 13 H 3.096805 2.481586 0.000000 14 H 2.485691 3.105091 1.857242 0.000000 15 H 2.563544 2.574727 4.373351 4.340830 0.000000 16 H 3.288542 3.795064 3.034316 2.308126 3.703151 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 -0.412689 -1.395622 0.529829 2 6 0 -0.356957 1.420214 0.510351 3 6 0 -1.230988 0.723775 -0.301509 4 6 0 -1.264911 -0.673083 -0.284351 5 1 0 -0.101252 -1.017270 1.516086 6 1 0 -0.219769 2.501485 0.371478 7 1 0 -1.784609 1.254654 -1.092234 8 1 0 -1.861017 -1.194984 -1.050077 9 6 0 1.423599 -0.723137 -0.275736 10 6 0 1.476023 0.656041 -0.232363 11 1 0 1.958768 -1.320187 0.477388 12 1 0 1.229188 -1.236207 -1.228670 13 1 0 1.356951 1.241025 -1.156078 14 1 0 2.024933 1.162701 0.575111 15 1 0 -0.324515 -2.483260 0.402306 16 1 0 -0.083145 1.042914 1.507369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3817738 3.8761221 2.4735249 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 142.3477918607 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999409 0.000317 0.000357 -0.034374 Ang= 3.94 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) = 0.111784132811 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000611812 -0.000704782 -0.000969839 2 6 0.000266477 0.000711438 -0.000834588 3 6 -0.000104685 0.000277997 -0.000217517 4 6 -0.000696354 -0.000898561 0.000564061 5 1 -0.000075511 -0.000775049 -0.000098911 6 1 0.000097989 0.000085999 0.000155405 7 1 -0.000576070 -0.000055199 -0.000125638 8 1 0.000055879 0.000153959 0.000061471 9 6 0.000101571 -0.001001752 0.002114240 10 6 0.000721329 0.001561688 -0.001175342 11 1 0.000029459 0.000202577 0.000363659 12 1 0.000248448 -0.000022165 0.000149624 13 1 -0.000208994 -0.000070272 -0.000162858 14 1 0.000201847 0.000082650 0.000281855 15 1 -0.000410633 -0.000115882 0.000166281 16 1 -0.000262566 0.000567354 -0.000271903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114240 RMS 0.000592132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002554292 RMS 0.000430370 Search for a saddle point. Step number 51 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 47 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04941 0.00010 0.01043 0.01238 0.01611 Eigenvalues --- 0.01670 0.01883 0.02080 0.02426 0.02862 Eigenvalues --- 0.03004 0.03454 0.03853 0.04021 0.05076 Eigenvalues --- 0.05244 0.05688 0.05987 0.06064 0.06701 Eigenvalues --- 0.07546 0.08385 0.10145 0.10582 0.11452 Eigenvalues --- 0.11524 0.12899 0.15944 0.33755 0.36671 Eigenvalues --- 0.37613 0.38274 0.38674 0.38885 0.40187 Eigenvalues --- 0.40284 0.41059 0.42462 0.45305 0.46826 Eigenvalues --- 0.53899 0.62524 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D1 1 0.51134 0.36020 0.29208 0.27216 -0.22156 D43 D2 R5 D16 D31 1 -0.22069 -0.18098 -0.16084 0.15537 -0.14483 RFO step: Lambda0=3.704284210D-08 Lambda=-5.69221176D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09002682 RMS(Int)= 0.00488123 Iteration 2 RMS(Cart)= 0.00560397 RMS(Int)= 0.00171054 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00171053 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00171053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61250 -0.00016 0.00000 -0.01001 -0.00832 2.60418 R2 2.08114 -0.00041 0.00000 0.00319 0.00509 2.08624 R3 3.99673 0.00111 0.00000 0.04654 0.04560 4.04233 R4 2.07612 0.00018 0.00000 0.00214 0.00214 2.07826 R5 2.61034 0.00082 0.00000 0.00860 0.00841 2.61875 R6 2.07634 0.00001 0.00000 -0.00115 -0.00115 2.07519 R7 4.00667 0.00079 0.00000 -0.01155 -0.01173 3.99494 R8 2.07988 0.00008 0.00000 -0.00244 -0.00244 2.07743 R9 2.64066 0.00136 0.00000 0.01324 0.01465 2.65530 R10 2.08177 -0.00006 0.00000 0.00043 0.00043 2.08220 R11 2.08218 -0.00015 0.00000 -0.00019 -0.00019 2.08199 R12 4.48081 0.00005 0.00000 -0.01868 -0.01936 4.46144 R13 2.60944 0.00255 0.00000 0.01132 0.00978 2.61921 R14 2.07876 0.00035 0.00000 0.00116 0.00116 2.07992 R15 2.07794 0.00012 0.00000 0.00096 0.00096 2.07890 R16 2.07838 -0.00002 0.00000 -0.00018 -0.00018 2.07820 R17 2.07872 0.00013 0.00000 -0.00153 -0.00153 2.07719 A1 2.12021 0.00016 0.00000 -0.00747 -0.00538 2.11482 A2 1.71603 0.00056 0.00000 0.00728 0.00287 1.71889 A3 2.09269 0.00018 0.00000 0.05255 0.05175 2.14445 A4 2.00575 -0.00047 0.00000 -0.05494 -0.05594 1.94980 A5 1.77306 0.00013 0.00000 0.04494 0.04580 1.81886 A6 2.09541 0.00025 0.00000 -0.00818 -0.00696 2.08844 A7 1.73090 0.00007 0.00000 -0.02397 -0.02653 1.70437 A8 2.11413 -0.00007 0.00000 0.00780 0.00704 2.12116 A9 1.77467 0.00012 0.00000 0.00139 0.00275 1.77742 A10 2.00511 -0.00022 0.00000 0.00219 0.00198 2.00709 A11 1.54949 -0.00010 0.00000 0.02106 0.02138 1.57087 A12 2.10847 0.00056 0.00000 0.01364 0.01162 2.12009 A13 2.09080 -0.00016 0.00000 -0.00094 -0.00005 2.09075 A14 2.06956 -0.00040 0.00000 -0.01621 -0.01542 2.05414 A15 2.11147 0.00016 0.00000 0.00614 0.00625 2.11772 A16 2.08889 -0.00005 0.00000 0.00439 0.00427 2.09316 A17 2.06927 -0.00012 0.00000 -0.00721 -0.00753 2.06174 A18 1.91620 -0.00024 0.00000 0.02820 0.02164 1.93784 A19 1.55985 0.00036 0.00000 0.01852 0.01960 1.57945 A20 1.59902 0.00005 0.00000 -0.06113 -0.05761 1.54141 A21 1.69570 0.00019 0.00000 0.08917 0.08660 1.78229 A22 1.29550 0.00017 0.00000 -0.03849 -0.03619 1.25931 A23 2.07522 -0.00011 0.00000 -0.06993 -0.07109 2.00414 A24 2.09685 0.00020 0.00000 0.01091 0.01120 2.10805 A25 2.09435 -0.00029 0.00000 -0.00230 -0.00199 2.09236 A26 2.01096 0.00003 0.00000 -0.00363 -0.00368 2.00728 A27 1.91576 0.00029 0.00000 -0.01079 -0.01871 1.89705 A28 1.57970 0.00001 0.00000 0.02675 0.03089 1.61059 A29 1.57905 -0.00022 0.00000 -0.02179 -0.01889 1.56016 A30 2.09526 -0.00026 0.00000 -0.02169 -0.02198 2.07327 A31 2.09675 0.00017 0.00000 0.01600 0.01717 2.11392 A32 2.01037 0.00006 0.00000 0.00915 0.00890 2.01927 D1 0.58877 0.00029 0.00000 -0.03311 -0.03273 0.55604 D2 -2.73151 0.00016 0.00000 -0.01211 -0.01269 -2.74420 D3 -1.05545 0.00039 0.00000 0.00304 0.00567 -1.04978 D4 1.90745 0.00026 0.00000 0.02404 0.02572 1.93317 D5 -2.95020 -0.00020 0.00000 -0.07413 -0.07313 -3.02333 D6 0.01270 -0.00033 0.00000 -0.05313 -0.05308 -0.04038 D7 0.96636 -0.00074 0.00000 -0.17370 -0.17427 0.79209 D8 3.09544 -0.00042 0.00000 -0.14817 -0.14822 2.94722 D9 -1.17691 -0.00038 0.00000 -0.15139 -0.15184 -1.32875 D10 3.11272 -0.00032 0.00000 -0.10139 -0.10155 3.01117 D11 -1.04138 0.00000 0.00000 -0.07586 -0.07550 -1.11689 D12 0.96945 0.00004 0.00000 -0.07908 -0.07911 0.89034 D13 2.96467 -0.00021 0.00000 -0.01656 -0.01743 2.94724 D14 0.00688 -0.00017 0.00000 0.00742 0.00735 0.01423 D15 1.05713 -0.00050 0.00000 0.00086 -0.00086 1.05627 D16 -1.90066 -0.00046 0.00000 0.02484 0.02392 -1.87674 D17 -0.58605 -0.00041 0.00000 -0.01093 -0.01112 -0.59717 D18 2.73935 -0.00037 0.00000 0.01305 0.01366 2.75301 D19 -0.86876 0.00048 0.00000 -0.16019 -0.15812 -1.02688 D20 1.26692 0.00027 0.00000 -0.17485 -0.17347 1.09345 D21 -3.00578 0.00033 0.00000 -0.16565 -0.16475 3.11266 D22 -3.02369 0.00016 0.00000 -0.14337 -0.14240 3.11709 D23 -0.88801 -0.00005 0.00000 -0.15804 -0.15775 -1.04577 D24 1.12247 0.00000 0.00000 -0.14883 -0.14903 0.97344 D25 1.24932 0.00040 0.00000 -0.15032 -0.14950 1.09982 D26 -2.89819 0.00018 0.00000 -0.16499 -0.16484 -3.06303 D27 -0.88770 0.00024 0.00000 -0.15578 -0.15612 -1.04382 D28 -0.01658 0.00001 0.00000 0.06674 0.06654 0.04996 D29 -2.98145 0.00013 0.00000 0.04482 0.04569 -2.93576 D30 2.94340 -0.00001 0.00000 0.04457 0.04378 2.98718 D31 -0.02147 0.00011 0.00000 0.02266 0.02293 0.00146 D32 -0.05991 0.00041 0.00000 0.20487 0.20454 0.14463 D33 -1.85130 0.00034 0.00000 0.18929 0.18909 -1.66220 D34 1.73140 0.00041 0.00000 0.17812 0.17634 1.90774 D35 -0.50303 0.00032 0.00000 0.16355 0.16624 -0.33678 D36 -2.29441 0.00024 0.00000 0.14797 0.15080 -2.14362 D37 1.28828 0.00032 0.00000 0.13680 0.13805 1.42633 D38 -1.82744 0.00002 0.00000 0.15767 0.15909 -1.66835 D39 2.66436 -0.00005 0.00000 0.14209 0.14365 2.80800 D40 -0.03613 0.00002 0.00000 0.13093 0.13090 0.09477 D41 1.75568 0.00016 0.00000 0.14571 0.14543 1.90111 D42 -0.03571 0.00008 0.00000 0.13013 0.12999 0.09428 D43 -2.73620 0.00016 0.00000 0.11896 0.11724 -2.61896 Item Value Threshold Converged? Maximum Force 0.002554 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.340343 0.001800 NO RMS Displacement 0.089732 0.001200 NO Predicted change in Energy=-4.549047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069476 0.023505 1.867599 2 6 0 -1.784440 2.367397 0.278822 3 6 0 -1.718599 1.100259 -0.278331 4 6 0 -1.830914 -0.055649 0.512645 5 1 0 -2.668906 0.846102 2.295161 6 1 0 -1.512582 3.242126 -0.326870 7 1 0 -1.381421 0.977125 -1.320072 8 1 0 -1.576056 -1.024935 0.055074 9 6 0 -0.329432 1.133262 2.430158 10 6 0 -0.116392 2.195928 1.566198 11 1 0 -0.748138 1.299030 3.434465 12 1 0 0.256677 0.209151 2.317352 13 1 0 0.576343 2.062015 0.722630 14 1 0 -0.275874 3.233599 1.891842 15 1 0 -2.054618 -0.855336 2.528584 16 1 0 -2.429194 2.582802 1.142778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.845924 0.000000 3 C 2.426423 1.385783 0.000000 4 C 1.378071 2.434746 1.405127 0.000000 5 H 1.103989 2.676236 2.755093 2.166276 0.000000 6 H 3.935142 1.098144 2.152299 3.417812 3.735380 7 H 3.397654 2.156790 1.101851 2.151166 3.839882 8 H 2.151264 3.406084 2.155905 1.101743 3.116583 9 C 2.139109 2.875480 3.044140 2.710132 2.360895 10 C 2.936801 2.114029 2.677656 3.019794 2.978043 11 H 2.414119 3.489041 3.842676 3.397734 2.278707 12 H 2.376495 3.602747 3.381325 2.772205 2.994200 13 H 3.530840 2.421471 2.682099 3.213017 3.805645 14 H 3.677268 2.372321 3.367825 3.890950 3.404322 15 H 1.099765 3.939598 3.437445 2.180265 1.823932 16 H 2.684169 1.099330 2.173115 2.777847 2.097993 6 7 8 9 10 6 H 0.000000 7 H 2.476667 0.000000 8 H 4.284591 2.436628 0.000000 9 C 3.667200 3.898113 3.442806 0.000000 10 C 2.574409 3.378806 3.845526 1.386027 0.000000 11 H 4.302051 4.807316 4.184082 1.100648 2.166553 12 H 4.395580 4.062511 3.162243 1.100105 2.156547 13 H 2.618726 3.030257 3.822004 2.144449 1.099737 14 H 2.540119 4.078026 4.816566 2.168887 1.099200 15 H 5.023606 4.315467 2.525081 2.634479 3.740738 16 H 1.853308 3.121163 3.863510 2.857886 2.382857 11 12 13 14 15 11 H 0.000000 12 H 1.856188 0.000000 13 H 3.112948 2.465447 0.000000 14 H 2.518983 3.100316 1.861704 0.000000 15 H 2.677463 2.553397 4.323697 4.504305 0.000000 16 H 3.118629 3.771969 3.079123 2.370954 3.725796 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 -0.595913 -1.374341 0.485708 2 6 0 -0.178586 1.440023 0.552636 3 6 0 -1.137777 0.867643 -0.267563 4 6 0 -1.322148 -0.524348 -0.320005 5 1 0 -0.265632 -1.064252 1.492460 6 1 0 0.068241 2.504075 0.439545 7 1 0 -1.636604 1.479577 -1.036188 8 1 0 -1.952849 -0.934818 -1.124721 9 6 0 1.363916 -0.865652 -0.204287 10 6 0 1.515457 0.508543 -0.302750 11 1 0 1.813306 -1.423468 0.631366 12 1 0 1.165213 -1.461293 -1.107593 13 1 0 1.344543 0.991871 -1.275685 14 1 0 2.158084 1.060820 0.397436 15 1 0 -0.639778 -2.469151 0.391096 16 1 0 0.075783 1.005437 1.529856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3261444 3.8815750 2.4617349 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 142.1510919500 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998520 -0.001750 0.000254 0.054351 Ang= -6.23 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) = 0.112654731636 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.006779218 0.003395310 0.001540025 2 6 -0.001050707 -0.008332370 -0.005241484 3 6 0.001533409 0.000686296 0.005824159 4 6 -0.002258374 0.002984723 -0.001053088 5 1 0.000662423 0.000695612 -0.001886323 6 1 -0.000081013 0.000557993 -0.000149163 7 1 -0.000627519 0.000734786 -0.000028472 8 1 -0.000067826 0.000081087 0.000102439 9 6 0.004277604 0.004945240 -0.000863919 10 6 -0.000329455 -0.006854992 0.005710049 11 1 0.000751287 0.001024670 -0.001000427 12 1 -0.000348276 0.000154410 -0.000368120 13 1 0.000760783 0.001557443 0.000013444 14 1 -0.000900217 -0.000534750 0.000482025 15 1 0.004363642 -0.001036341 -0.003692802 16 1 0.000093457 -0.000059117 0.000611658 ------------------------------------------------------------------- Cartesian Forces: Max 0.008332370 RMS 0.002813927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008100971 RMS 0.001618562 Search for a saddle point. Step number 52 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 43 44 45 46 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05796 0.00191 0.00918 0.01358 0.01582 Eigenvalues --- 0.01747 0.01925 0.02097 0.02356 0.02824 Eigenvalues --- 0.03008 0.03504 0.03997 0.04513 0.05055 Eigenvalues --- 0.05247 0.05742 0.06074 0.06085 0.06981 Eigenvalues --- 0.07549 0.08312 0.10220 0.10972 0.11435 Eigenvalues --- 0.11525 0.13359 0.16340 0.33940 0.36857 Eigenvalues --- 0.37653 0.38498 0.38682 0.38892 0.40217 Eigenvalues --- 0.40337 0.41084 0.42483 0.45530 0.46941 Eigenvalues --- 0.53742 0.63231 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D1 D17 1 -0.50216 -0.40572 -0.26636 0.24780 -0.23491 D43 D2 R5 D16 D39 1 0.20246 0.19412 0.16613 -0.12872 -0.12555 RFO step: Lambda0=1.304589680D-04 Lambda=-1.69531185D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04016729 RMS(Int)= 0.00094540 Iteration 2 RMS(Cart)= 0.00109094 RMS(Int)= 0.00031248 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00031248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60418 -0.00264 0.00000 0.00515 0.00556 2.60974 R2 2.08624 -0.00105 0.00000 -0.00515 -0.00489 2.08135 R3 4.04233 0.00216 0.00000 -0.01697 -0.01710 4.02523 R4 2.07826 -0.00133 0.00000 -0.00177 -0.00177 2.07649 R5 2.61875 -0.00682 0.00000 -0.00634 -0.00640 2.61235 R6 2.07519 0.00051 0.00000 0.00113 0.00113 2.07632 R7 3.99494 0.00259 0.00000 -0.00191 -0.00196 3.99297 R8 2.07743 0.00041 0.00000 0.00249 0.00249 2.07992 R9 2.65530 -0.00604 0.00000 -0.01401 -0.01367 2.64163 R10 2.08220 -0.00025 0.00000 -0.00040 -0.00040 2.08179 R11 2.08199 -0.00013 0.00000 -0.00015 -0.00015 2.08184 R12 4.46144 0.00012 0.00000 0.00748 0.00734 4.46878 R13 2.61921 -0.00810 0.00000 -0.00561 -0.00596 2.61325 R14 2.07992 -0.00104 0.00000 -0.00127 -0.00127 2.07865 R15 2.07890 -0.00028 0.00000 -0.00031 -0.00031 2.07859 R16 2.07820 0.00028 0.00000 0.00023 0.00023 2.07843 R17 2.07719 -0.00023 0.00000 0.00120 0.00120 2.07839 A1 2.11482 -0.00041 0.00000 0.00194 0.00222 2.11704 A2 1.71889 0.00211 0.00000 0.01742 0.01665 1.73555 A3 2.14445 -0.00220 0.00000 -0.04390 -0.04397 2.10048 A4 1.94980 0.00278 0.00000 0.04695 0.04682 1.99662 A5 1.81886 -0.00175 0.00000 -0.03620 -0.03637 1.78249 A6 2.08844 -0.00017 0.00000 0.00624 0.00657 2.09502 A7 1.70437 0.00242 0.00000 0.01986 0.01930 1.72368 A8 2.12116 -0.00019 0.00000 -0.00788 -0.00809 2.11307 A9 1.77742 -0.00085 0.00000 -0.00351 -0.00346 1.77396 A10 2.00709 0.00015 0.00000 -0.00051 -0.00060 2.00649 A11 1.57087 -0.00118 0.00000 -0.01292 -0.01265 1.55823 A12 2.12009 -0.00088 0.00000 -0.00594 -0.00657 2.11352 A13 2.09075 -0.00021 0.00000 -0.00258 -0.00236 2.08839 A14 2.05414 0.00121 0.00000 0.01149 0.01176 2.06590 A15 2.11772 -0.00113 0.00000 -0.00523 -0.00538 2.11234 A16 2.09316 0.00046 0.00000 -0.00329 -0.00327 2.08989 A17 2.06174 0.00060 0.00000 0.00596 0.00593 2.06766 A18 1.93784 -0.00175 0.00000 -0.01712 -0.01835 1.91950 A19 1.57945 0.00041 0.00000 0.00436 0.00467 1.58412 A20 1.54141 0.00107 0.00000 0.02672 0.02727 1.56868 A21 1.78229 -0.00188 0.00000 -0.04192 -0.04235 1.73995 A22 1.25931 0.00078 0.00000 0.02365 0.02387 1.28318 A23 2.00414 0.00093 0.00000 0.03315 0.03296 2.03710 A24 2.10805 -0.00013 0.00000 -0.00935 -0.00919 2.09885 A25 2.09236 -0.00008 0.00000 -0.00031 -0.00027 2.09208 A26 2.00728 0.00040 0.00000 0.00527 0.00510 2.01238 A27 1.89705 -0.00054 0.00000 0.01803 0.01672 1.91377 A28 1.61059 -0.00050 0.00000 -0.01719 -0.01654 1.59404 A29 1.56016 0.00095 0.00000 0.00661 0.00711 1.56726 A30 2.07327 0.00125 0.00000 0.01339 0.01325 2.08652 A31 2.11392 -0.00101 0.00000 -0.01193 -0.01166 2.10226 A32 2.01927 -0.00022 0.00000 -0.00549 -0.00555 2.01373 D1 0.55604 0.00020 0.00000 0.03794 0.03798 0.59402 D2 -2.74420 -0.00028 0.00000 0.01945 0.01949 -2.72470 D3 -1.04978 -0.00018 0.00000 0.01154 0.01186 -1.03792 D4 1.93317 -0.00066 0.00000 -0.00694 -0.00663 1.92654 D5 -3.02333 0.00138 0.00000 0.06333 0.06327 -2.96006 D6 -0.04038 0.00090 0.00000 0.04485 0.04478 0.00440 D7 0.79209 0.00057 0.00000 0.06801 0.06774 0.85983 D8 2.94722 0.00016 0.00000 0.05520 0.05504 3.00226 D9 -1.32875 0.00054 0.00000 0.06023 0.06022 -1.26853 D10 3.01117 -0.00159 0.00000 0.01354 0.01338 3.02454 D11 -1.11689 -0.00201 0.00000 0.00072 0.00068 -1.11621 D12 0.89034 -0.00162 0.00000 0.00576 0.00585 0.89619 D13 2.94724 0.00086 0.00000 0.01486 0.01484 2.96208 D14 0.01423 0.00006 0.00000 -0.00326 -0.00319 0.01104 D15 1.05627 0.00037 0.00000 0.00420 0.00410 1.06037 D16 -1.87674 -0.00043 0.00000 -0.01392 -0.01393 -1.89067 D17 -0.59717 0.00029 0.00000 0.00857 0.00867 -0.58850 D18 2.75301 -0.00051 0.00000 -0.00955 -0.00936 2.74365 D19 -1.02688 -0.00041 0.00000 0.06559 0.06626 -0.96062 D20 1.09345 0.00059 0.00000 0.07747 0.07781 1.17126 D21 3.11266 0.00041 0.00000 0.07210 0.07237 -3.09815 D22 3.11709 -0.00079 0.00000 0.05335 0.05373 -3.11237 D23 -1.04577 0.00021 0.00000 0.06522 0.06528 -0.98048 D24 0.97344 0.00002 0.00000 0.05986 0.05984 1.03328 D25 1.09982 -0.00058 0.00000 0.05723 0.05754 1.15736 D26 -3.06303 0.00042 0.00000 0.06911 0.06909 -2.99394 D27 -1.04382 0.00023 0.00000 0.06375 0.06365 -0.98018 D28 0.04996 -0.00079 0.00000 -0.04559 -0.04556 0.00440 D29 -2.93576 -0.00032 0.00000 -0.02663 -0.02650 -2.96226 D30 2.98718 -0.00017 0.00000 -0.02940 -0.02935 2.95783 D31 0.00146 0.00030 0.00000 -0.01045 -0.01029 -0.00883 D32 0.14463 -0.00124 0.00000 -0.08582 -0.08561 0.05902 D33 -1.66220 -0.00086 0.00000 -0.08263 -0.08248 -1.74468 D34 1.90774 -0.00088 0.00000 -0.07076 -0.07087 1.83687 D35 -0.33678 -0.00060 0.00000 -0.07084 -0.07041 -0.40720 D36 -2.14362 -0.00022 0.00000 -0.06765 -0.06728 -2.21090 D37 1.42633 -0.00024 0.00000 -0.05578 -0.05568 1.37065 D38 -1.66835 -0.00045 0.00000 -0.07421 -0.07394 -1.74228 D39 2.80800 -0.00007 0.00000 -0.07101 -0.07081 2.73720 D40 0.09477 -0.00009 0.00000 -0.05915 -0.05920 0.03557 D41 1.90111 -0.00108 0.00000 -0.06364 -0.06362 1.83749 D42 0.09428 -0.00071 0.00000 -0.06045 -0.06049 0.03379 D43 -2.61896 -0.00072 0.00000 -0.04858 -0.04889 -2.66784 Item Value Threshold Converged? Maximum Force 0.008101 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.146202 0.001800 NO RMS Displacement 0.040221 0.001200 NO Predicted change in Energy=-8.918562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078331 0.056868 1.873715 2 6 0 -1.768625 2.351358 0.257290 3 6 0 -1.710678 1.081688 -0.286397 4 6 0 -1.861472 -0.054160 0.514360 5 1 0 -2.663617 0.890087 2.293562 6 1 0 -1.482380 3.222448 -0.348103 7 1 0 -1.366571 0.948397 -1.324389 8 1 0 -1.638868 -1.039647 0.075128 9 6 0 -0.313118 1.114472 2.423845 10 6 0 -0.136863 2.204778 1.591680 11 1 0 -0.696898 1.253199 3.445322 12 1 0 0.280329 0.202167 2.264500 13 1 0 0.574353 2.139381 0.755269 14 1 0 -0.346559 3.221939 1.953688 15 1 0 -2.025837 -0.831226 2.518664 16 1 0 -2.427887 2.574634 1.109901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823727 0.000000 3 C 2.418990 1.382396 0.000000 4 C 1.381015 2.420997 1.397892 0.000000 5 H 1.101401 2.661339 2.756990 2.168087 0.000000 6 H 3.913123 1.098742 2.153783 3.409357 3.716669 7 H 3.395482 2.152129 1.101637 2.151987 3.843865 8 H 2.151834 3.398373 2.153119 1.101663 3.113749 9 C 2.130058 2.888313 3.049535 2.721992 2.364776 10 C 2.909014 2.112990 2.695441 3.039358 2.933520 11 H 2.410293 3.538092 3.870774 3.414082 2.307895 12 H 2.395225 3.584149 3.353318 2.777771 3.023391 13 H 3.553100 2.404675 2.724913 3.286777 3.796252 14 H 3.608753 2.378644 3.385185 3.885801 3.304815 15 H 1.098829 3.912647 3.409828 2.155941 1.849419 16 H 2.654194 1.100647 2.166316 2.754280 2.072275 6 7 8 9 10 6 H 0.000000 7 H 2.477469 0.000000 8 H 4.285915 2.446450 0.000000 9 C 3.673477 3.897000 3.451712 0.000000 10 C 2.570763 3.405016 3.883587 1.382872 0.000000 11 H 4.345687 4.826127 4.183617 1.099976 2.157575 12 H 4.365195 4.018615 3.165244 1.099941 2.153413 13 H 2.573055 3.083927 3.932831 2.149928 1.099858 14 H 2.566774 4.117670 4.833235 2.159533 1.099835 15 H 4.994594 4.286111 2.482750 2.593865 3.693893 16 H 1.854568 3.113970 3.841398 2.886308 2.370168 11 12 13 14 15 11 H 0.000000 12 H 1.858489 0.000000 13 H 3.104478 2.473262 0.000000 14 H 2.494723 3.099776 1.859091 0.000000 15 H 2.640000 2.539863 4.323778 4.423495 0.000000 16 H 3.193228 3.781023 3.054285 2.337286 3.707579 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 -0.450096 -1.402831 0.502929 2 6 0 -0.320724 1.417811 0.528925 3 6 0 -1.220477 0.751656 -0.282062 4 6 0 -1.282646 -0.644776 -0.296706 5 1 0 -0.140960 -1.053277 1.500592 6 1 0 -0.166336 2.498814 0.407145 7 1 0 -1.772418 1.308303 -1.056083 8 1 0 -1.887535 -1.135357 -1.075873 9 6 0 1.436812 -0.743709 -0.233470 10 6 0 1.472553 0.638171 -0.271727 11 1 0 1.956667 -1.289603 0.567591 12 1 0 1.271590 -1.313244 -1.159862 13 1 0 1.303223 1.158943 -1.225568 14 1 0 2.047536 1.201836 0.477482 15 1 0 -0.385318 -2.490781 0.362952 16 1 0 -0.038983 1.016441 1.514292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774536 3.8595896 2.4598796 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 142.2380049512 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998928 0.000824 -0.000758 -0.046269 Ang= 5.31 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) = 0.111750524849 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001432512 0.000038928 0.000341785 2 6 -0.000608154 -0.001363386 -0.001427610 3 6 0.000614359 0.001307281 -0.000101061 4 6 -0.000159133 -0.000321065 0.001170751 5 1 0.000086180 -0.000261291 -0.000213363 6 1 -0.000006588 0.000047123 0.000061656 7 1 -0.000525678 0.000038482 -0.000276856 8 1 0.000012845 -0.000019579 -0.000020214 9 6 0.001220446 0.000659080 -0.000404251 10 6 0.000573748 -0.001249496 0.001187386 11 1 -0.000103418 0.000069208 -0.000307172 12 1 -0.000294127 0.000001258 0.000088931 13 1 0.000354161 0.000610038 0.000077854 14 1 -0.000253722 -0.000104596 0.000317997 15 1 0.000637453 -0.000041837 -0.000351778 16 1 -0.000115858 0.000589852 -0.000144055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432512 RMS 0.000607273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365096 RMS 0.000272825 Search for a saddle point. Step number 53 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 44 46 47 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05478 0.00209 0.00963 0.01354 0.01551 Eigenvalues --- 0.01728 0.01920 0.02080 0.02375 0.02819 Eigenvalues --- 0.03022 0.03515 0.03969 0.04492 0.05017 Eigenvalues --- 0.05241 0.05755 0.06028 0.06113 0.06994 Eigenvalues --- 0.07520 0.08232 0.10181 0.10861 0.11453 Eigenvalues --- 0.11585 0.13351 0.16055 0.33874 0.36805 Eigenvalues --- 0.37645 0.38530 0.38683 0.38890 0.40203 Eigenvalues --- 0.40323 0.41073 0.42475 0.45482 0.47028 Eigenvalues --- 0.53796 0.63103 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D1 D17 1 -0.50636 -0.39212 -0.26637 0.25386 -0.23511 D43 D2 R5 D16 D31 1 0.20834 0.19762 0.16397 -0.13211 0.13056 RFO step: Lambda0=7.618681496D-06 Lambda=-1.87924975D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02671132 RMS(Int)= 0.00043326 Iteration 2 RMS(Cart)= 0.00049735 RMS(Int)= 0.00014481 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60974 -0.00040 0.00000 0.00176 0.00184 2.61158 R2 2.08135 -0.00045 0.00000 -0.00168 -0.00151 2.07984 R3 4.02523 0.00036 0.00000 -0.02120 -0.02124 4.00398 R4 2.07649 -0.00014 0.00000 -0.00056 -0.00056 2.07593 R5 2.61235 -0.00086 0.00000 -0.00024 -0.00022 2.61213 R6 2.07632 0.00000 0.00000 0.00005 0.00005 2.07637 R7 3.99297 0.00137 0.00000 0.01808 0.01806 4.01103 R8 2.07992 0.00008 0.00000 -0.00030 -0.00030 2.07962 R9 2.64163 0.00092 0.00000 0.00068 0.00077 2.64241 R10 2.08179 0.00009 0.00000 0.00033 0.00033 2.08213 R11 2.08184 0.00003 0.00000 0.00019 0.00019 2.08203 R12 4.46878 0.00020 0.00000 0.00262 0.00254 4.47132 R13 2.61325 -0.00085 0.00000 -0.00309 -0.00319 2.61006 R14 2.07865 -0.00024 0.00000 0.00006 0.00006 2.07871 R15 2.07859 -0.00017 0.00000 -0.00087 -0.00087 2.07771 R16 2.07843 0.00013 0.00000 -0.00042 -0.00042 2.07801 R17 2.07839 0.00006 0.00000 0.00060 0.00060 2.07898 A1 2.11704 -0.00007 0.00000 -0.00308 -0.00290 2.11414 A2 1.73555 -0.00004 0.00000 -0.00355 -0.00383 1.73172 A3 2.10048 -0.00009 0.00000 -0.00286 -0.00287 2.09761 A4 1.99662 0.00025 0.00000 0.00538 0.00525 2.00187 A5 1.78249 -0.00022 0.00000 -0.00596 -0.00577 1.77671 A6 2.09502 0.00010 0.00000 -0.00058 -0.00054 2.09448 A7 1.72368 0.00006 0.00000 0.00531 0.00504 1.72871 A8 2.11307 0.00008 0.00000 0.00394 0.00394 2.11701 A9 1.77396 0.00010 0.00000 0.00118 0.00136 1.77532 A10 2.00649 -0.00022 0.00000 -0.00373 -0.00375 2.00274 A11 1.55823 -0.00008 0.00000 -0.00579 -0.00578 1.55245 A12 2.11352 -0.00027 0.00000 -0.00032 -0.00038 2.11315 A13 2.08839 0.00013 0.00000 0.00098 0.00099 2.08938 A14 2.06590 0.00017 0.00000 0.00089 0.00088 2.06678 A15 2.11234 0.00025 0.00000 0.00249 0.00250 2.11484 A16 2.08989 -0.00010 0.00000 -0.00064 -0.00064 2.08925 A17 2.06766 -0.00015 0.00000 -0.00207 -0.00209 2.06557 A18 1.91950 0.00011 0.00000 0.00041 -0.00013 1.91937 A19 1.58412 -0.00022 0.00000 -0.01400 -0.01396 1.57016 A20 1.56868 0.00002 0.00000 0.01614 0.01643 1.58511 A21 1.73995 0.00012 0.00000 -0.01990 -0.02010 1.71985 A22 1.28318 -0.00013 0.00000 0.00206 0.00227 1.28545 A23 2.03710 -0.00011 0.00000 0.02030 0.02024 2.05734 A24 2.09885 -0.00003 0.00000 -0.00290 -0.00286 2.09599 A25 2.09208 0.00006 0.00000 0.00351 0.00347 2.09556 A26 2.01238 0.00000 0.00000 -0.00173 -0.00168 2.01070 A27 1.91377 0.00002 0.00000 0.00488 0.00421 1.91799 A28 1.59404 -0.00007 0.00000 -0.01005 -0.00974 1.58430 A29 1.56726 0.00014 0.00000 0.00450 0.00479 1.57205 A30 2.08652 0.00022 0.00000 0.01007 0.01011 2.09663 A31 2.10226 -0.00022 0.00000 -0.00667 -0.00663 2.09563 A32 2.01373 -0.00005 0.00000 -0.00361 -0.00363 2.01009 D1 0.59402 -0.00001 0.00000 0.00513 0.00519 0.59921 D2 -2.72470 -0.00005 0.00000 0.00347 0.00343 -2.72127 D3 -1.03792 -0.00003 0.00000 -0.00607 -0.00583 -1.04375 D4 1.92654 -0.00007 0.00000 -0.00772 -0.00759 1.91895 D5 -2.96006 0.00030 0.00000 0.00477 0.00491 -2.95515 D6 0.00440 0.00026 0.00000 0.00311 0.00315 0.00755 D7 0.85983 0.00002 0.00000 0.04719 0.04718 0.90701 D8 3.00226 -0.00008 0.00000 0.03796 0.03796 3.04022 D9 -1.26853 -0.00008 0.00000 0.03640 0.03630 -1.23223 D10 3.02454 -0.00016 0.00000 0.04073 0.04074 3.06528 D11 -1.11621 -0.00026 0.00000 0.03149 0.03151 -1.08470 D12 0.89619 -0.00026 0.00000 0.02993 0.02985 0.92604 D13 2.96208 0.00001 0.00000 -0.00578 -0.00591 2.95617 D14 0.01104 -0.00015 0.00000 -0.01538 -0.01540 -0.00437 D15 1.06037 -0.00019 0.00000 -0.01052 -0.01071 1.04966 D16 -1.89067 -0.00035 0.00000 -0.02011 -0.02021 -1.91087 D17 -0.58850 -0.00015 0.00000 -0.00773 -0.00777 -0.59627 D18 2.74365 -0.00030 0.00000 -0.01732 -0.01727 2.72638 D19 -0.96062 0.00007 0.00000 0.05122 0.05127 -0.90935 D20 1.17126 0.00028 0.00000 0.05905 0.05910 1.23036 D21 -3.09815 0.00024 0.00000 0.05548 0.05548 -3.04267 D22 -3.11237 -0.00009 0.00000 0.04963 0.04964 -3.06273 D23 -0.98048 0.00012 0.00000 0.05746 0.05747 -0.92302 D24 1.03328 0.00008 0.00000 0.05389 0.05386 1.08714 D25 1.15736 0.00014 0.00000 0.05464 0.05465 1.21201 D26 -2.99394 0.00036 0.00000 0.06247 0.06248 -2.93146 D27 -0.98018 0.00031 0.00000 0.05890 0.05887 -0.92131 D28 0.00440 -0.00004 0.00000 -0.01003 -0.01002 -0.00562 D29 -2.96226 -0.00001 0.00000 -0.00853 -0.00842 -2.97068 D30 2.95783 0.00011 0.00000 -0.00054 -0.00063 2.95720 D31 -0.00883 0.00014 0.00000 0.00096 0.00097 -0.00786 D32 0.05902 -0.00025 0.00000 -0.05843 -0.05856 0.00046 D33 -1.74468 -0.00029 0.00000 -0.05413 -0.05424 -1.79892 D34 1.83687 -0.00017 0.00000 -0.05272 -0.05296 1.78391 D35 -0.40720 -0.00012 0.00000 -0.04836 -0.04811 -0.45530 D36 -2.21090 -0.00016 0.00000 -0.04406 -0.04378 -2.25468 D37 1.37065 -0.00003 0.00000 -0.04266 -0.04251 1.32815 D38 -1.74228 -0.00003 0.00000 -0.03952 -0.03942 -1.78171 D39 2.73720 -0.00008 0.00000 -0.03522 -0.03510 2.70210 D40 0.03557 0.00005 0.00000 -0.03381 -0.03382 0.00174 D41 1.83749 -0.00012 0.00000 -0.03619 -0.03624 1.80125 D42 0.03379 -0.00016 0.00000 -0.03189 -0.03191 0.00187 D43 -2.66784 -0.00004 0.00000 -0.03048 -0.03064 -2.69848 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.107153 0.001800 NO RMS Displacement 0.026700 0.001200 NO Predicted change in Energy=-9.644159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079293 0.070352 1.883359 2 6 0 -1.762458 2.348845 0.240028 3 6 0 -1.708188 1.073242 -0.289679 4 6 0 -1.868224 -0.053207 0.523185 5 1 0 -2.658656 0.910592 2.295262 6 1 0 -1.463829 3.211120 -0.372017 7 1 0 -1.368652 0.926910 -1.327607 8 1 0 -1.655660 -1.044335 0.091485 9 6 0 -0.302767 1.097626 2.410660 10 6 0 -0.145875 2.211037 1.608555 11 1 0 -0.672937 1.207635 3.440654 12 1 0 0.294540 0.194074 2.221791 13 1 0 0.575116 2.196084 0.778404 14 1 0 -0.389322 3.210381 1.998907 15 1 0 -2.028448 -0.814203 2.532783 16 1 0 -2.428370 2.590229 1.082266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827093 0.000000 3 C 2.421900 1.382280 0.000000 4 C 1.381988 2.420996 1.398302 0.000000 5 H 1.100604 2.663781 2.758942 2.166552 0.000000 6 H 3.915347 1.098770 2.153372 3.408923 3.719464 7 H 3.398383 2.152780 1.101813 2.153052 3.845719 8 H 2.152395 3.398109 2.152249 1.101763 3.111973 9 C 2.118817 2.899637 3.044279 2.708807 2.366118 10 C 2.897612 2.122545 2.709002 3.044884 2.911493 11 H 2.386717 3.568393 3.873654 3.395595 2.311545 12 H 2.401026 3.577942 3.330366 2.761152 3.039764 13 H 3.575689 2.403630 2.759539 3.330820 3.796134 14 H 3.567792 2.391945 3.397705 3.875038 3.244493 15 H 1.098533 3.915655 3.410470 2.154825 1.851620 16 H 2.667093 1.100486 2.168443 2.759364 2.084603 6 7 8 9 10 6 H 0.000000 7 H 2.477867 0.000000 8 H 4.284918 2.445813 0.000000 9 C 3.682148 3.891002 3.434660 0.000000 10 C 2.580665 3.430045 3.895946 1.381185 0.000000 11 H 4.379032 4.826919 4.153800 1.100008 2.154344 12 H 4.349973 3.987666 3.142474 1.099478 2.153640 13 H 2.551679 3.134377 3.993562 2.154425 1.099637 14 H 2.603045 4.151990 4.831613 2.154244 1.100151 15 H 4.995986 4.285956 2.480296 2.578367 3.681080 16 H 1.852238 3.114020 3.845618 2.917308 2.372879 11 12 13 14 15 11 H 0.000000 12 H 1.857134 0.000000 13 H 3.101974 2.483975 0.000000 14 H 2.483962 3.100880 1.857032 0.000000 15 H 2.597974 2.551393 4.349508 4.378246 0.000000 16 H 3.248862 3.801883 3.044440 2.320030 3.722109 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 -0.376453 -1.415385 0.513650 2 6 0 -0.392878 1.411659 0.515548 3 6 0 -1.256452 0.693089 -0.289806 4 6 0 -1.250030 -0.705197 -0.287841 5 1 0 -0.083156 -1.041511 1.506386 6 1 0 -0.287234 2.496570 0.377339 7 1 0 -1.839708 1.213673 -1.066206 8 1 0 -1.834913 -1.232124 -1.058646 9 6 0 1.458462 -0.683679 -0.252559 10 6 0 1.452295 0.697492 -0.252890 11 1 0 2.003199 -1.232587 0.529733 12 1 0 1.304768 -1.235442 -1.191062 13 1 0 1.291993 1.248500 -1.190917 14 1 0 1.993654 1.251356 0.528452 15 1 0 -0.259974 -2.499341 0.378572 16 1 0 -0.098289 1.043034 1.509733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745891 3.8606366 2.4575462 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 142.2202482791 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.001098 0.000152 -0.022340 Ang= 2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111664132554 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749308 -0.000176241 -0.001336540 2 6 -0.000166139 -0.001108331 -0.001274281 3 6 -0.000190951 0.001003041 0.000904054 4 6 -0.000018418 -0.000109667 0.000474796 5 1 -0.000170610 0.000060769 0.000214361 6 1 0.000130547 0.000024870 0.000041000 7 1 -0.000214247 0.000036625 0.000042038 8 1 0.000058015 -0.000037599 0.000090591 9 6 0.000586811 -0.000533419 0.000862141 10 6 0.000556889 0.001080900 -0.000186134 11 1 0.000027128 0.000161300 0.000239450 12 1 0.000093115 -0.000147594 -0.000091493 13 1 -0.000014076 -0.000126860 -0.000026914 14 1 -0.000157026 0.000039083 0.000036385 15 1 0.000184785 -0.000208087 -0.000084821 16 1 0.000043484 0.000041211 0.000095367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336540 RMS 0.000471400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109907 RMS 0.000234754 Search for a saddle point. Step number 54 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 47 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04941 0.00177 0.00963 0.01357 0.01554 Eigenvalues --- 0.01716 0.01917 0.02085 0.02331 0.02752 Eigenvalues --- 0.03041 0.03518 0.03957 0.04485 0.04892 Eigenvalues --- 0.05229 0.05750 0.05970 0.06153 0.06995 Eigenvalues --- 0.07451 0.08088 0.10172 0.10743 0.11450 Eigenvalues --- 0.11625 0.13289 0.15529 0.33812 0.36697 Eigenvalues --- 0.37630 0.38529 0.38682 0.38889 0.40188 Eigenvalues --- 0.40311 0.41053 0.42462 0.45397 0.47035 Eigenvalues --- 0.53743 0.62973 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D1 D17 1 0.50209 0.39171 0.25938 -0.25699 0.23555 D43 D2 R5 D31 D16 1 -0.21725 -0.19569 -0.15945 -0.13993 0.12788 RFO step: Lambda0=9.430067651D-06 Lambda=-3.67431651D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574744 RMS(Int)= 0.00002017 Iteration 2 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61158 -0.00077 0.00000 -0.00090 -0.00090 2.61068 R2 2.07984 0.00010 0.00000 0.00017 0.00016 2.08000 R3 4.00398 0.00076 0.00000 0.00890 0.00890 4.01288 R4 2.07593 0.00013 0.00000 0.00073 0.00073 2.07665 R5 2.61213 -0.00111 0.00000 -0.00075 -0.00075 2.61138 R6 2.07637 0.00003 0.00000 0.00019 0.00019 2.07657 R7 4.01103 0.00047 0.00000 -0.01335 -0.01336 3.99767 R8 2.07962 0.00006 0.00000 0.00066 0.00066 2.08027 R9 2.64241 -0.00001 0.00000 -0.00165 -0.00165 2.64076 R10 2.08213 -0.00011 0.00000 0.00005 0.00005 2.08218 R11 2.08203 0.00001 0.00000 0.00010 0.00010 2.08213 R12 4.47132 0.00021 0.00000 0.01062 0.01062 4.48194 R13 2.61006 0.00102 0.00000 0.00570 0.00570 2.61576 R14 2.07871 0.00023 0.00000 0.00032 0.00032 2.07903 R15 2.07771 0.00019 0.00000 0.00032 0.00032 2.07803 R16 2.07801 0.00001 0.00000 0.00003 0.00003 2.07805 R17 2.07898 0.00008 0.00000 0.00022 0.00022 2.07920 A1 2.11414 0.00030 0.00000 0.00244 0.00244 2.11658 A2 1.73172 0.00029 0.00000 -0.00005 -0.00006 1.73166 A3 2.09761 -0.00011 0.00000 -0.00272 -0.00272 2.09489 A4 2.00187 -0.00013 0.00000 0.00154 0.00154 2.00341 A5 1.77671 -0.00014 0.00000 -0.00414 -0.00414 1.77257 A6 2.09448 0.00008 0.00000 -0.00046 -0.00046 2.09402 A7 1.72871 0.00028 0.00000 0.00758 0.00757 1.73629 A8 2.11701 -0.00008 0.00000 -0.00222 -0.00223 2.11478 A9 1.77532 -0.00017 0.00000 -0.00249 -0.00248 1.77284 A10 2.00274 0.00002 0.00000 0.00061 0.00060 2.00335 A11 1.55245 -0.00018 0.00000 -0.00032 -0.00032 1.55213 A12 2.11315 0.00036 0.00000 0.00318 0.00318 2.11632 A13 2.08938 -0.00020 0.00000 -0.00183 -0.00182 2.08756 A14 2.06678 -0.00015 0.00000 -0.00102 -0.00102 2.06576 A15 2.11484 -0.00006 0.00000 -0.00067 -0.00068 2.11416 A16 2.08925 -0.00005 0.00000 -0.00085 -0.00084 2.08841 A17 2.06557 0.00012 0.00000 0.00135 0.00136 2.06692 A18 1.91937 -0.00029 0.00000 -0.00169 -0.00170 1.91767 A19 1.57016 0.00020 0.00000 0.00308 0.00309 1.57325 A20 1.58511 0.00009 0.00000 0.00044 0.00044 1.58555 A21 1.71985 -0.00006 0.00000 -0.00194 -0.00195 1.71790 A22 1.28545 0.00005 0.00000 0.00438 0.00438 1.28983 A23 2.05734 0.00006 0.00000 -0.00024 -0.00024 2.05710 A24 2.09599 0.00009 0.00000 -0.00094 -0.00093 2.09506 A25 2.09556 -0.00012 0.00000 -0.00167 -0.00168 2.09388 A26 2.01070 0.00005 0.00000 0.00209 0.00208 2.01278 A27 1.91799 -0.00018 0.00000 0.00140 0.00137 1.91936 A28 1.58430 0.00008 0.00000 0.00207 0.00209 1.58639 A29 1.57205 0.00005 0.00000 0.00449 0.00451 1.57656 A30 2.09663 -0.00015 0.00000 -0.00391 -0.00391 2.09272 A31 2.09563 0.00012 0.00000 -0.00196 -0.00197 2.09366 A32 2.01009 0.00006 0.00000 0.00281 0.00280 2.01289 D1 0.59921 -0.00011 0.00000 0.00427 0.00426 0.60348 D2 -2.72127 -0.00007 0.00000 0.00333 0.00332 -2.71795 D3 -1.04375 -0.00002 0.00000 0.00209 0.00210 -1.04166 D4 1.91895 0.00002 0.00000 0.00115 0.00115 1.92010 D5 -2.95515 -0.00001 0.00000 0.00819 0.00819 -2.94696 D6 0.00755 0.00004 0.00000 0.00725 0.00725 0.01480 D7 0.90701 -0.00020 0.00000 0.00508 0.00507 0.91208 D8 3.04022 -0.00009 0.00000 0.00500 0.00499 3.04521 D9 -1.23223 -0.00004 0.00000 0.00714 0.00713 -1.22510 D10 3.06528 -0.00027 0.00000 0.00076 0.00076 3.06604 D11 -1.08470 -0.00016 0.00000 0.00068 0.00068 -1.08402 D12 0.92604 -0.00011 0.00000 0.00282 0.00282 0.92886 D13 2.95617 -0.00001 0.00000 -0.00294 -0.00294 2.95322 D14 -0.00437 -0.00007 0.00000 -0.00496 -0.00497 -0.00933 D15 1.04966 -0.00002 0.00000 -0.00481 -0.00483 1.04483 D16 -1.91087 -0.00008 0.00000 -0.00684 -0.00685 -1.91773 D17 -0.59627 0.00004 0.00000 -0.00869 -0.00868 -0.60496 D18 2.72638 -0.00002 0.00000 -0.01071 -0.01071 2.71567 D19 -0.90935 0.00024 0.00000 0.01227 0.01227 -0.89708 D20 1.23036 0.00007 0.00000 0.00926 0.00925 1.23961 D21 -3.04267 0.00013 0.00000 0.01216 0.01215 -3.03052 D22 -3.06273 0.00011 0.00000 0.01090 0.01090 -3.05183 D23 -0.92302 -0.00005 0.00000 0.00788 0.00788 -0.91513 D24 1.08714 0.00001 0.00000 0.01078 0.01078 1.09792 D25 1.21201 0.00015 0.00000 0.01054 0.01054 1.22255 D26 -2.93146 -0.00002 0.00000 0.00752 0.00752 -2.92394 D27 -0.92131 0.00004 0.00000 0.01042 0.01042 -0.91089 D28 -0.00562 0.00006 0.00000 0.00386 0.00384 -0.00177 D29 -2.97068 0.00004 0.00000 0.00500 0.00499 -2.96569 D30 2.95720 0.00011 0.00000 0.00577 0.00576 2.96296 D31 -0.00786 0.00009 0.00000 0.00691 0.00691 -0.00096 D32 0.00046 0.00004 0.00000 -0.00912 -0.00912 -0.00866 D33 -1.79892 0.00012 0.00000 -0.01071 -0.01070 -1.80962 D34 1.78391 0.00003 0.00000 -0.00351 -0.00351 1.78040 D35 -0.45530 -0.00005 0.00000 -0.00743 -0.00744 -0.46275 D36 -2.25468 0.00004 0.00000 -0.00902 -0.00902 -2.26370 D37 1.32815 -0.00005 0.00000 -0.00182 -0.00183 1.32631 D38 -1.78171 -0.00007 0.00000 -0.01140 -0.01141 -1.79311 D39 2.70210 0.00002 0.00000 -0.01299 -0.01299 2.68911 D40 0.00174 -0.00007 0.00000 -0.00579 -0.00580 -0.00405 D41 1.80125 -0.00010 0.00000 -0.01056 -0.01057 1.79069 D42 0.00187 -0.00002 0.00000 -0.01215 -0.01215 -0.01027 D43 -2.69848 -0.00011 0.00000 -0.00495 -0.00496 -2.70344 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.022589 0.001800 NO RMS Displacement 0.005739 0.001200 NO Predicted change in Energy=-1.369971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082645 0.069051 1.882884 2 6 0 -1.755637 2.347703 0.238978 3 6 0 -1.709612 1.071212 -0.288333 4 6 0 -1.872115 -0.054807 0.523135 5 1 0 -2.662927 0.907603 2.297157 6 1 0 -1.451875 3.206783 -0.375213 7 1 0 -1.375788 0.923368 -1.327929 8 1 0 -1.661207 -1.046692 0.092227 9 6 0 -0.301561 1.098003 2.410488 10 6 0 -0.149549 2.216689 1.609586 11 1 0 -0.666159 1.205275 3.442937 12 1 0 0.296741 0.196483 2.214228 13 1 0 0.576691 2.205248 0.783943 14 1 0 -0.397235 3.213178 2.004867 15 1 0 -2.025656 -0.816491 2.531104 16 1 0 -2.424488 2.593777 1.077976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828713 0.000000 3 C 2.420261 1.381885 0.000000 4 C 1.381514 2.422058 1.397428 0.000000 5 H 1.100690 2.670799 2.760496 2.167665 0.000000 6 H 3.916916 1.098871 2.152821 3.409046 3.727524 7 H 3.396884 2.151328 1.101842 2.151652 3.846846 8 H 2.151499 3.398878 2.152368 1.101818 3.111982 9 C 2.123527 2.896817 3.044169 2.712510 2.371739 10 C 2.902396 2.115478 2.710721 3.050787 2.916082 11 H 2.393993 3.571759 3.876744 3.401085 2.321315 12 H 2.405724 3.569540 3.324668 2.761681 3.045030 13 H 3.583723 2.399381 2.768211 3.342532 3.803791 14 H 3.569457 2.390119 3.401341 3.879501 3.245686 15 H 1.098918 3.916488 3.407716 2.153062 1.852929 16 H 2.671886 1.100833 2.167039 2.761876 2.094383 6 7 8 9 10 6 H 0.000000 7 H 2.475367 0.000000 8 H 4.284200 2.445290 0.000000 9 C 3.678356 3.893613 3.438413 0.000000 10 C 2.572112 3.435890 3.903479 1.384201 0.000000 11 H 4.381969 4.831585 4.157972 1.100178 2.156623 12 H 4.338752 3.984043 3.143554 1.099646 2.155458 13 H 2.542006 3.148872 4.007714 2.154755 1.099655 14 H 2.603284 4.160328 4.837594 2.155841 1.100266 15 H 4.996261 4.282706 2.476678 2.579212 3.683633 16 H 1.852973 3.111016 3.848028 2.918861 2.366464 11 12 13 14 15 11 H 0.000000 12 H 1.858646 0.000000 13 H 3.100786 2.481779 0.000000 14 H 2.484360 3.102561 1.858793 0.000000 15 H 2.601386 2.553440 4.353813 4.378004 0.000000 16 H 3.257714 3.800418 3.040475 2.313556 3.728348 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 -0.424513 -1.404039 0.513714 2 6 0 -0.343376 1.423509 0.510808 3 6 0 -1.234066 0.731449 -0.287521 4 6 0 -1.275296 -0.665370 -0.285733 5 1 0 -0.118177 -1.044004 1.507722 6 1 0 -0.202459 2.503843 0.367496 7 1 0 -1.805830 1.270936 -1.059594 8 1 0 -1.878329 -1.173276 -1.055398 9 6 0 1.436284 -0.729779 -0.255814 10 6 0 1.475253 0.653850 -0.247784 11 1 0 1.967216 -1.300189 0.520804 12 1 0 1.260534 -1.268919 -1.197971 13 1 0 1.339951 1.211558 -1.185812 14 1 0 2.034475 1.183200 0.538120 15 1 0 -0.341040 -2.490495 0.371351 16 1 0 -0.062063 1.049627 1.507257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756480 3.8574087 2.4534619 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 142.1911649991 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.000354 -0.000250 0.016211 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111661325276 A.U. after 11 cycles NFock= 10 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 0.000361591 0.000076049 0.000520464 2 6 -0.000083365 0.000006478 0.000216727 3 6 -0.000006698 -0.000237348 -0.000422366 4 6 0.000150092 0.000208135 -0.000101940 5 1 0.000048844 -0.000014740 0.000041173 6 1 -0.000023214 0.000047135 0.000002922 7 1 -0.000015007 -0.000008988 -0.000053862 8 1 0.000010180 0.000011484 -0.000036571 9 6 -0.000147930 0.000928323 -0.000819554 10 6 -0.000067178 -0.001246184 0.000850592 11 1 -0.000088005 -0.000009003 -0.000172315 12 1 -0.000030348 0.000092973 0.000080310 13 1 -0.000033137 0.000064929 -0.000043648 14 1 0.000084768 -0.000051847 0.000010473 15 1 -0.000111948 0.000033512 -0.000044675 16 1 -0.000048644 0.000099092 -0.000027731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246184 RMS 0.000313578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314789 RMS 0.000162175 Search for a saddle point. Step number 55 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 47 50 51 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04849 -0.00167 0.01136 0.01388 0.01557 Eigenvalues --- 0.01712 0.01925 0.02011 0.02402 0.02685 Eigenvalues --- 0.03044 0.03551 0.03959 0.04487 0.04725 Eigenvalues --- 0.05308 0.05766 0.05976 0.06223 0.06967 Eigenvalues --- 0.07425 0.08042 0.10160 0.10688 0.11461 Eigenvalues --- 0.11686 0.13309 0.15164 0.33813 0.36686 Eigenvalues --- 0.37631 0.38640 0.38719 0.38893 0.40195 Eigenvalues --- 0.40324 0.41048 0.42459 0.45382 0.47460 Eigenvalues --- 0.53754 0.62974 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D1 D17 1 0.50954 0.39024 0.26561 -0.24696 0.24693 D43 D2 R5 D31 D39 1 -0.20491 -0.18574 -0.15759 -0.14145 0.13428 RFO step: Lambda0=3.728204013D-07 Lambda=-1.67252118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07823564 RMS(Int)= 0.00356119 Iteration 2 RMS(Cart)= 0.00415934 RMS(Int)= 0.00121418 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00121417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 0.00028 0.00000 0.00409 0.00526 2.61594 R2 2.08000 0.00001 0.00000 -0.00045 0.00099 2.08099 R3 4.01288 -0.00031 0.00000 -0.04056 -0.04107 3.97182 R4 2.07665 -0.00006 0.00000 -0.00142 -0.00142 2.07524 R5 2.61138 0.00018 0.00000 -0.00855 -0.00865 2.60274 R6 2.07657 0.00003 0.00000 0.00199 0.00199 2.07856 R7 3.99767 0.00013 0.00000 0.07318 0.07301 4.07069 R8 2.08027 0.00003 0.00000 -0.00221 -0.00221 2.07806 R9 2.64076 -0.00009 0.00000 0.00055 0.00158 2.64234 R10 2.08218 0.00005 0.00000 0.00173 0.00173 2.08391 R11 2.08213 0.00001 0.00000 0.00068 0.00068 2.08281 R12 4.48194 -0.00009 0.00000 -0.01123 -0.01201 4.46993 R13 2.61576 -0.00131 0.00000 -0.03721 -0.03812 2.57764 R14 2.07903 -0.00013 0.00000 0.00044 0.00044 2.07947 R15 2.07803 -0.00011 0.00000 -0.00129 -0.00129 2.07674 R16 2.07805 0.00001 0.00000 -0.00057 -0.00057 2.07747 R17 2.07920 -0.00006 0.00000 0.00036 0.00036 2.07956 A1 2.11658 -0.00003 0.00000 -0.00633 -0.00480 2.11178 A2 1.73166 -0.00011 0.00000 -0.01227 -0.01433 1.71732 A3 2.09489 0.00001 0.00000 -0.00029 -0.00024 2.09466 A4 2.00341 -0.00001 0.00000 -0.00514 -0.00681 1.99660 A5 1.77257 0.00010 0.00000 0.02977 0.03148 1.80406 A6 2.09402 -0.00006 0.00000 -0.01761 -0.01684 2.07717 A7 1.73629 -0.00008 0.00000 0.01852 0.01618 1.75246 A8 2.11478 0.00010 0.00000 0.02560 0.02529 2.14007 A9 1.77284 0.00010 0.00000 0.00141 0.00282 1.77566 A10 2.00335 -0.00005 0.00000 -0.00577 -0.00594 1.99741 A11 1.55213 0.00000 0.00000 -0.02456 -0.02419 1.52794 A12 2.11632 -0.00028 0.00000 -0.00280 -0.00365 2.11267 A13 2.08756 0.00015 0.00000 0.00390 0.00425 2.09181 A14 2.06576 0.00012 0.00000 0.00040 0.00075 2.06650 A15 2.11416 0.00009 0.00000 0.00737 0.00777 2.12193 A16 2.08841 0.00000 0.00000 0.00026 0.00008 2.08848 A17 2.06692 -0.00008 0.00000 -0.00510 -0.00553 2.06139 A18 1.91767 0.00014 0.00000 -0.00675 -0.01098 1.90669 A19 1.57325 -0.00010 0.00000 -0.03379 -0.03303 1.54021 A20 1.58555 -0.00003 0.00000 0.02730 0.02969 1.61524 A21 1.71790 0.00009 0.00000 -0.06317 -0.06507 1.65282 A22 1.28983 -0.00009 0.00000 0.01683 0.01933 1.30917 A23 2.05710 -0.00002 0.00000 0.04133 0.04045 2.09755 A24 2.09506 -0.00005 0.00000 0.00510 0.00530 2.10036 A25 2.09388 0.00003 0.00000 0.00525 0.00529 2.09917 A26 2.01278 0.00001 0.00000 -0.00520 -0.00503 2.00775 A27 1.91936 0.00015 0.00000 0.01501 0.00972 1.92908 A28 1.58639 -0.00012 0.00000 -0.04807 -0.04489 1.54150 A29 1.57656 -0.00001 0.00000 0.01239 0.01415 1.59071 A30 2.09272 0.00011 0.00000 0.03084 0.03073 2.12344 A31 2.09366 -0.00010 0.00000 -0.01219 -0.01156 2.08210 A32 2.01289 -0.00002 0.00000 -0.01148 -0.01173 2.00116 D1 0.60348 0.00004 0.00000 -0.02320 -0.02280 0.58068 D2 -2.71795 0.00003 0.00000 -0.00725 -0.00755 -2.72551 D3 -1.04166 0.00000 0.00000 -0.03015 -0.02825 -1.06991 D4 1.92010 -0.00001 0.00000 -0.01420 -0.01301 1.90709 D5 -2.94696 -0.00005 0.00000 -0.05797 -0.05677 -3.00373 D6 0.01480 -0.00005 0.00000 -0.04203 -0.04153 -0.02673 D7 0.91208 0.00004 0.00000 0.13197 0.13170 1.04378 D8 3.04521 -0.00002 0.00000 0.12148 0.12164 -3.11633 D9 -1.22510 -0.00001 0.00000 0.11595 0.11569 -1.10941 D10 3.06604 0.00005 0.00000 0.13714 0.13664 -3.08051 D11 -1.08402 -0.00001 0.00000 0.12665 0.12658 -0.95744 D12 0.92886 -0.00001 0.00000 0.12113 0.12063 1.04949 D13 2.95322 -0.00007 0.00000 -0.04286 -0.04375 2.90947 D14 -0.00933 -0.00002 0.00000 -0.05270 -0.05289 -0.06223 D15 1.04483 -0.00012 0.00000 -0.05031 -0.05137 0.99346 D16 -1.91773 -0.00006 0.00000 -0.06014 -0.06051 -1.97824 D17 -0.60496 -0.00009 0.00000 -0.03811 -0.03826 -0.64322 D18 2.71567 -0.00003 0.00000 -0.04795 -0.04740 2.66827 D19 -0.89708 -0.00016 0.00000 0.14624 0.14707 -0.75002 D20 1.23961 -0.00005 0.00000 0.16251 0.16329 1.40291 D21 -3.03052 -0.00007 0.00000 0.15062 0.15104 -2.87948 D22 -3.05183 -0.00010 0.00000 0.15810 0.15841 -2.89342 D23 -0.91513 0.00000 0.00000 0.17437 0.17464 -0.74050 D24 1.09792 -0.00002 0.00000 0.16248 0.16238 1.26031 D25 1.22255 -0.00006 0.00000 0.16924 0.16946 1.39201 D26 -2.92394 0.00005 0.00000 0.18551 0.18569 -2.73825 D27 -0.91089 0.00002 0.00000 0.17361 0.17344 -0.73745 D28 -0.00177 0.00002 0.00000 -0.00461 -0.00429 -0.00606 D29 -2.96569 0.00001 0.00000 -0.02088 -0.01984 -2.98553 D30 2.96296 -0.00003 0.00000 0.00547 0.00508 2.96804 D31 -0.00096 -0.00004 0.00000 -0.01081 -0.01047 -0.01143 D32 -0.00866 -0.00003 0.00000 -0.16388 -0.16415 -0.17282 D33 -1.80962 -0.00004 0.00000 -0.12910 -0.12942 -1.93904 D34 1.78040 0.00000 0.00000 -0.14432 -0.14574 1.63466 D35 -0.46275 -0.00004 0.00000 -0.13524 -0.13304 -0.59579 D36 -2.26370 -0.00004 0.00000 -0.10046 -0.09831 -2.36201 D37 1.32631 0.00000 0.00000 -0.11568 -0.11463 1.21169 D38 -1.79311 0.00002 0.00000 -0.11942 -0.11810 -1.91122 D39 2.68911 0.00001 0.00000 -0.08464 -0.08337 2.60574 D40 -0.00405 0.00005 0.00000 -0.09985 -0.09969 -0.10374 D41 1.79069 0.00004 0.00000 -0.13138 -0.13146 1.65923 D42 -0.01027 0.00003 0.00000 -0.09661 -0.09673 -0.10700 D43 -2.70344 0.00007 0.00000 -0.11182 -0.11304 -2.81648 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.289086 0.001800 NO RMS Displacement 0.078202 0.001200 NO Predicted change in Energy=-5.086568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075991 0.105580 1.908729 2 6 0 -1.742148 2.334855 0.191863 3 6 0 -1.708209 1.048457 -0.299061 4 6 0 -1.876470 -0.051310 0.547900 5 1 0 -2.627883 0.972322 2.304766 6 1 0 -1.391401 3.158951 -0.446632 7 1 0 -1.388591 0.865894 -1.338577 8 1 0 -1.692541 -1.056930 0.135963 9 6 0 -0.265394 1.065381 2.375700 10 6 0 -0.178121 2.228977 1.669302 11 1 0 -0.582472 1.077200 3.429372 12 1 0 0.331097 0.191265 2.079316 13 1 0 0.552539 2.358225 0.858126 14 1 0 -0.521332 3.166700 2.131779 15 1 0 -2.075633 -0.772095 2.568774 16 1 0 -2.420472 2.642912 1.000712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.833504 0.000000 3 C 2.428707 1.377309 0.000000 4 C 1.384297 2.416318 1.398264 0.000000 5 H 1.101214 2.665593 2.762520 2.167723 0.000000 6 H 3.916562 1.099924 2.139236 3.395609 3.725644 7 H 3.405230 2.150604 1.102759 2.153621 3.849821 8 H 2.154336 3.392609 2.149918 1.102177 3.113910 9 C 2.101794 2.926006 3.039136 2.680190 2.365386 10 C 2.857979 2.154116 2.758486 3.056410 2.825656 11 H 2.342434 3.661695 3.894782 3.354229 2.336546 12 H 2.414645 3.529278 3.248111 2.697672 3.068622 13 H 3.617644 2.389570 2.857544 3.435432 3.758801 14 H 3.440519 2.438367 3.435785 3.834145 3.046765 15 H 1.098169 3.926075 3.416708 2.154793 1.848695 16 H 2.716839 1.099663 2.176928 2.785643 2.129424 6 7 8 9 10 6 H 0.000000 7 H 2.460424 0.000000 8 H 4.266586 2.442111 0.000000 9 C 3.690052 3.885514 3.399614 0.000000 10 C 2.610378 3.517181 3.929603 1.364027 0.000000 11 H 4.473418 4.840229 4.078396 1.100411 2.141947 12 H 4.260819 3.885157 3.070786 1.098965 2.140020 13 H 2.474361 3.289459 4.150325 2.154876 1.099352 14 H 2.721265 4.253142 4.816022 2.130856 1.100457 15 H 5.001397 4.292136 2.479206 2.586612 3.662791 16 H 1.849348 3.113654 3.868656 3.003924 2.376235 11 12 13 14 15 11 H 0.000000 12 H 1.855300 0.000000 13 H 3.088783 2.497211 0.000000 14 H 2.460386 3.095578 1.851762 0.000000 15 H 2.527855 2.638178 4.430859 4.256868 0.000000 16 H 3.424630 3.839934 2.990012 2.271652 3.773593 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 -0.183529 -1.428353 0.539739 2 6 0 -0.579201 1.376646 0.475158 3 6 0 -1.344413 0.533031 -0.299272 4 6 0 -1.151260 -0.851393 -0.264558 5 1 0 0.080698 -0.987899 1.513832 6 1 0 -0.599105 2.456553 0.267218 7 1 0 -2.008693 0.950697 -1.074104 8 1 0 -1.681294 -1.468472 -1.008245 9 6 0 1.507543 -0.516971 -0.313020 10 6 0 1.395293 0.837406 -0.196264 11 1 0 2.129223 -1.086262 0.394317 12 1 0 1.341798 -1.005001 -1.283627 13 1 0 1.237712 1.481165 -1.073373 14 1 0 1.851270 1.342970 0.668314 15 1 0 0.035144 -2.500999 0.452641 16 1 0 -0.253354 1.115050 1.492335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3944519 3.8412014 2.4497472 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 142.2099833995 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997279 0.002788 -0.000917 -0.073665 Ang= 8.46 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) = 0.112695565901 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.005172462 -0.002142838 -0.008171681 2 6 -0.001637048 0.003564374 -0.004450128 3 6 0.000332443 0.000470473 0.001558362 4 6 -0.002918806 -0.003013086 0.004663143 5 1 0.000523926 0.000379872 0.000020739 6 1 -0.000391334 0.000849069 0.000677619 7 1 0.000839345 0.000087818 0.000878492 8 1 0.000347000 0.000023603 0.000562443 9 6 0.002138160 -0.013388918 0.009613979 10 6 0.003519025 0.016650532 -0.006382094 11 1 -0.000447105 -0.000148655 0.001035976 12 1 0.001133210 -0.001046377 0.000335557 13 1 -0.000773173 -0.001576634 -0.001048869 14 1 -0.000172316 0.001316657 -0.000765102 15 1 0.001756788 -0.000257883 0.000337023 16 1 0.000922347 -0.001768006 0.001134542 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650532 RMS 0.004094090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017868909 RMS 0.002179786 Search for a saddle point. Step number 56 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 48 50 51 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05025 0.00113 0.00764 0.01184 0.01569 Eigenvalues --- 0.01728 0.01834 0.01966 0.02443 0.02828 Eigenvalues --- 0.03047 0.03580 0.04022 0.04220 0.04530 Eigenvalues --- 0.05410 0.05727 0.05922 0.06176 0.06829 Eigenvalues --- 0.07301 0.08061 0.10126 0.10402 0.11486 Eigenvalues --- 0.11834 0.13298 0.14940 0.33622 0.36716 Eigenvalues --- 0.37637 0.38667 0.38880 0.38988 0.40158 Eigenvalues --- 0.40339 0.41033 0.42454 0.45404 0.48011 Eigenvalues --- 0.54233 0.62692 Eigenvectors required to have negative eigenvalues: R3 R7 D17 D18 D43 1 -0.48069 -0.45416 -0.24330 -0.23937 0.22286 D1 D29 D31 R5 D39 1 0.19784 0.17406 0.16464 0.16157 -0.12946 RFO step: Lambda0=1.530904531D-04 Lambda=-1.78760028D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03688687 RMS(Int)= 0.00082696 Iteration 2 RMS(Cart)= 0.00092733 RMS(Int)= 0.00025073 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61594 -0.00499 0.00000 -0.00458 -0.00426 2.61169 R2 2.08099 -0.00001 0.00000 -0.00201 -0.00163 2.07936 R3 3.97182 0.00386 0.00000 0.01213 0.01198 3.98380 R4 2.07524 0.00041 0.00000 0.00120 0.00120 2.07644 R5 2.60274 0.00184 0.00000 0.01322 0.01315 2.61588 R6 2.07856 0.00012 0.00000 -0.00185 -0.00185 2.07671 R7 4.07069 0.00114 0.00000 -0.04285 -0.04284 4.02784 R8 2.07806 -0.00023 0.00000 0.00129 0.00129 2.07935 R9 2.64234 0.00325 0.00000 -0.00140 -0.00116 2.64118 R10 2.08391 -0.00060 0.00000 -0.00143 -0.00143 2.08248 R11 2.08281 -0.00017 0.00000 -0.00085 -0.00085 2.08196 R12 4.46993 0.00055 0.00000 0.01421 0.01400 4.48393 R13 2.57764 0.01787 0.00000 0.04301 0.04279 2.62043 R14 2.07947 0.00112 0.00000 0.00042 0.00042 2.07989 R15 2.07674 0.00136 0.00000 0.00104 0.00104 2.07779 R16 2.07747 0.00007 0.00000 -0.00076 -0.00076 2.07672 R17 2.07956 0.00085 0.00000 -0.00049 -0.00049 2.07907 A1 2.11178 0.00089 0.00000 0.00204 0.00230 2.11408 A2 1.71732 0.00151 0.00000 0.01446 0.01407 1.73139 A3 2.09466 -0.00005 0.00000 -0.00464 -0.00473 2.08993 A4 1.99660 -0.00013 0.00000 0.01275 0.01236 2.00896 A5 1.80406 -0.00171 0.00000 -0.04096 -0.04067 1.76339 A6 2.07717 0.00146 0.00000 0.01566 0.01588 2.09305 A7 1.75246 0.00010 0.00000 -0.00551 -0.00587 1.74660 A8 2.14007 -0.00140 0.00000 -0.02192 -0.02207 2.11800 A9 1.77566 -0.00087 0.00000 -0.00549 -0.00533 1.77033 A10 1.99741 0.00023 0.00000 0.00618 0.00618 2.00359 A11 1.52794 -0.00020 0.00000 0.00918 0.00929 1.53723 A12 2.11267 0.00273 0.00000 0.01101 0.01080 2.12347 A13 2.09181 -0.00142 0.00000 -0.00827 -0.00818 2.08363 A14 2.06650 -0.00121 0.00000 -0.00237 -0.00226 2.06424 A15 2.12193 -0.00018 0.00000 -0.00756 -0.00740 2.11453 A16 2.08848 -0.00043 0.00000 -0.00032 -0.00044 2.08804 A17 2.06139 0.00059 0.00000 0.00546 0.00527 2.06666 A18 1.90669 -0.00138 0.00000 0.00599 0.00522 1.91191 A19 1.54021 0.00083 0.00000 0.02072 0.02094 1.56115 A20 1.61524 0.00029 0.00000 -0.00032 0.00018 1.61542 A21 1.65282 -0.00072 0.00000 0.03042 0.03007 1.68289 A22 1.30917 0.00046 0.00000 -0.00751 -0.00678 1.30239 A23 2.09755 0.00017 0.00000 -0.00522 -0.00556 2.09199 A24 2.10036 0.00039 0.00000 -0.01230 -0.01238 2.08798 A25 2.09917 0.00005 0.00000 -0.00249 -0.00256 2.09661 A26 2.00775 -0.00031 0.00000 0.00448 0.00435 2.01210 A27 1.92908 -0.00176 0.00000 -0.00280 -0.00375 1.92534 A28 1.54150 0.00118 0.00000 0.01901 0.01967 1.56117 A29 1.59071 -0.00035 0.00000 -0.00495 -0.00471 1.58600 A30 2.12344 -0.00112 0.00000 -0.02013 -0.02025 2.10319 A31 2.08210 0.00160 0.00000 0.00511 0.00531 2.08741 A32 2.00116 -0.00007 0.00000 0.01143 0.01138 2.01253 D1 0.58068 -0.00098 0.00000 0.03340 0.03346 0.61414 D2 -2.72551 -0.00113 0.00000 0.01650 0.01648 -2.70902 D3 -1.06991 -0.00025 0.00000 0.02130 0.02164 -1.04828 D4 1.90709 -0.00040 0.00000 0.00440 0.00466 1.91175 D5 -3.00373 0.00083 0.00000 0.06307 0.06327 -2.94046 D6 -0.02673 0.00068 0.00000 0.04617 0.04629 0.01957 D7 1.04378 -0.00052 0.00000 -0.05767 -0.05768 0.98610 D8 -3.11633 -0.00002 0.00000 -0.06169 -0.06163 3.10522 D9 -1.10941 -0.00031 0.00000 -0.05649 -0.05644 -1.16585 D10 -3.08051 -0.00057 0.00000 -0.07089 -0.07101 3.13167 D11 -0.95744 -0.00007 0.00000 -0.07492 -0.07495 -1.03239 D12 1.04949 -0.00036 0.00000 -0.06971 -0.06976 0.97973 D13 2.90947 0.00073 0.00000 0.02060 0.02051 2.92998 D14 -0.06223 0.00021 0.00000 0.01825 0.01826 -0.04397 D15 0.99346 0.00115 0.00000 0.02467 0.02462 1.01808 D16 -1.97824 0.00063 0.00000 0.02233 0.02237 -1.95586 D17 -0.64322 0.00165 0.00000 0.02213 0.02214 -0.62108 D18 2.66827 0.00112 0.00000 0.01979 0.01989 2.68816 D19 -0.75002 0.00177 0.00000 -0.05475 -0.05447 -0.80448 D20 1.40291 0.00068 0.00000 -0.06910 -0.06887 1.33404 D21 -2.87948 0.00063 0.00000 -0.05739 -0.05722 -2.93670 D22 -2.89342 0.00046 0.00000 -0.06772 -0.06761 -2.96103 D23 -0.74050 -0.00062 0.00000 -0.08208 -0.08201 -0.82251 D24 1.26031 -0.00068 0.00000 -0.07037 -0.07037 1.18994 D25 1.39201 0.00032 0.00000 -0.07570 -0.07559 1.31642 D26 -2.73825 -0.00077 0.00000 -0.09005 -0.08999 -2.82824 D27 -0.73745 -0.00082 0.00000 -0.07834 -0.07834 -0.81579 D28 -0.00606 -0.00050 0.00000 -0.00834 -0.00825 -0.01431 D29 -2.98553 -0.00026 0.00000 0.00881 0.00903 -2.97650 D30 2.96804 -0.00001 0.00000 -0.00661 -0.00660 2.96143 D31 -0.01143 0.00023 0.00000 0.01054 0.01067 -0.00076 D32 -0.17282 0.00094 0.00000 0.06944 0.06942 -0.10340 D33 -1.93904 0.00123 0.00000 0.05725 0.05719 -1.88185 D34 1.63466 0.00015 0.00000 0.06399 0.06372 1.69838 D35 -0.59579 0.00071 0.00000 0.05518 0.05562 -0.54017 D36 -2.36201 0.00101 0.00000 0.04300 0.04339 -2.31862 D37 1.21169 -0.00007 0.00000 0.04973 0.04992 1.26161 D38 -1.91122 0.00063 0.00000 0.04532 0.04571 -1.86551 D39 2.60574 0.00092 0.00000 0.03313 0.03348 2.63922 D40 -0.10374 -0.00015 0.00000 0.03987 0.04001 -0.06373 D41 1.65923 0.00036 0.00000 0.07192 0.07195 1.73118 D42 -0.10700 0.00066 0.00000 0.05973 0.05972 -0.04728 D43 -2.81648 -0.00042 0.00000 0.06647 0.06626 -2.75023 Item Value Threshold Converged? Maximum Force 0.017869 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.131274 0.001800 NO RMS Displacement 0.036824 0.001200 NO Predicted change in Energy=-9.333855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081694 0.087336 1.895286 2 6 0 -1.742892 2.346711 0.209315 3 6 0 -1.710143 1.056817 -0.291977 4 6 0 -1.884908 -0.056364 0.534892 5 1 0 -2.652734 0.935950 2.300920 6 1 0 -1.408099 3.186384 -0.415621 7 1 0 -1.386364 0.888920 -1.331874 8 1 0 -1.693044 -1.056639 0.114845 9 6 0 -0.285675 1.072389 2.393503 10 6 0 -0.167487 2.230646 1.640287 11 1 0 -0.622803 1.135389 3.439336 12 1 0 0.323528 0.190390 2.148784 13 1 0 0.564870 2.292433 0.823260 14 1 0 -0.469117 3.195037 2.075491 15 1 0 -2.027130 -0.793403 2.550032 16 1 0 -2.419331 2.624387 1.031557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839377 0.000000 3 C 2.421170 1.384266 0.000000 4 C 1.382045 2.429185 1.397650 0.000000 5 H 1.100351 2.681953 2.761558 2.166356 0.000000 6 H 3.924044 1.098946 2.154431 3.412658 3.740744 7 H 3.397144 2.151170 1.102003 2.151029 3.847480 8 H 2.151674 3.405026 2.152323 1.101726 3.109717 9 C 2.108135 2.918571 3.039927 2.699271 2.372795 10 C 2.884959 2.131444 2.737025 3.066243 2.879084 11 H 2.368727 3.626974 3.887310 3.383634 2.335892 12 H 2.420738 3.561089 3.292997 2.746402 3.071994 13 H 3.607768 2.388648 2.818898 3.406085 3.791635 14 H 3.505807 2.413457 3.423016 3.866461 3.149997 15 H 1.098804 3.926839 3.405996 2.150405 1.855828 16 H 2.701232 1.100343 2.170705 2.778256 2.125224 6 7 8 9 10 6 H 0.000000 7 H 2.473527 0.000000 8 H 4.285538 2.443819 0.000000 9 C 3.690527 3.888909 3.421364 0.000000 10 C 2.584436 3.481326 3.931989 1.386673 0.000000 11 H 4.436661 4.838204 4.123426 1.100632 2.154873 12 H 4.307051 3.940388 3.123868 1.099517 2.159238 13 H 2.495312 3.228276 4.100769 2.162775 1.098953 14 H 2.662217 4.215407 4.839306 2.154164 1.100197 15 H 5.001700 4.279017 2.472052 2.557019 3.664803 16 H 1.852769 3.108806 3.862357 2.969189 2.365667 11 12 13 14 15 11 H 0.000000 12 H 1.858519 0.000000 13 H 3.097284 2.496766 0.000000 14 H 2.475045 3.108306 1.857930 0.000000 15 H 2.546220 2.579621 4.384357 4.308161 0.000000 16 H 3.352913 3.833512 3.009823 2.284464 3.760435 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 -0.324432 -1.416113 0.529003 2 6 0 -0.439386 1.420602 0.485457 3 6 0 -1.283367 0.648907 -0.294527 4 6 0 -1.234002 -0.747627 -0.268403 5 1 0 -0.035496 -1.022652 1.515145 6 1 0 -0.359197 2.501231 0.302448 7 1 0 -1.900404 1.135034 -1.067414 8 1 0 -1.813737 -1.306789 -1.020100 9 6 0 1.463555 -0.653212 -0.286665 10 6 0 1.451312 0.731664 -0.217166 11 1 0 2.035851 -1.230294 0.455524 12 1 0 1.298235 -1.158966 -1.248860 13 1 0 1.321148 1.334700 -1.126618 14 1 0 1.963766 1.238621 0.613990 15 1 0 -0.172603 -2.496126 0.395245 16 1 0 -0.139642 1.099918 1.494452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3676404 3.8492686 2.4420713 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 142.0897546665 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999027 -0.000325 0.000343 0.044110 Ang= -5.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111897346498 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483352 0.000077763 0.000666019 2 6 0.000950153 -0.003052310 0.001028389 3 6 -0.000666985 0.001577141 0.000766723 4 6 0.000445950 0.002105562 -0.001886518 5 1 -0.000011643 0.000184657 0.000274294 6 1 -0.000397409 -0.000145039 -0.000058415 7 1 0.000508864 -0.000061243 0.000122772 8 1 0.000120767 0.000011423 -0.000082734 9 6 -0.000892550 0.003391667 -0.001619507 10 6 -0.001204467 -0.003062234 0.000534768 11 1 0.000044003 -0.000111174 0.000072589 12 1 -0.000030963 0.000289231 -0.000150708 13 1 0.000114566 -0.000667625 0.000012941 14 1 0.000389906 0.000007902 -0.000126042 15 1 -0.000740951 -0.000103199 0.000332815 16 1 -0.000112594 -0.000442522 0.000112614 ------------------------------------------------------------------- Cartesian Forces: Max 0.003391667 RMS 0.001059793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003990001 RMS 0.000647745 Search for a saddle point. Step number 57 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 47 48 50 51 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05062 -0.00054 0.01158 0.01422 0.01577 Eigenvalues --- 0.01727 0.01822 0.01956 0.02464 0.02793 Eigenvalues --- 0.03051 0.03559 0.04024 0.04221 0.04468 Eigenvalues --- 0.05428 0.05760 0.05964 0.06213 0.06780 Eigenvalues --- 0.07352 0.08049 0.10145 0.10504 0.11505 Eigenvalues --- 0.11923 0.13393 0.14870 0.33746 0.36751 Eigenvalues --- 0.37638 0.38668 0.38889 0.39173 0.40185 Eigenvalues --- 0.40382 0.41035 0.42456 0.45467 0.48324 Eigenvalues --- 0.54542 0.63108 Eigenvectors required to have negative eigenvalues: R3 R7 D17 D18 D43 1 -0.47734 -0.47051 -0.23806 -0.22894 0.22301 D1 D29 D31 R5 D39 1 0.19510 0.17269 0.15832 0.15348 -0.13571 RFO step: Lambda0=4.642619107D-06 Lambda=-1.31342325D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10281143 RMS(Int)= 0.00751794 Iteration 2 RMS(Cart)= 0.00866987 RMS(Int)= 0.00258163 Iteration 3 RMS(Cart)= 0.00005381 RMS(Int)= 0.00258127 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00258127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61169 0.00087 0.00000 -0.00052 0.00069 2.61237 R2 2.07936 0.00022 0.00000 -0.00471 -0.00129 2.07807 R3 3.98380 -0.00078 0.00000 0.05881 0.05716 4.04095 R4 2.07644 0.00024 0.00000 0.00171 0.00171 2.07814 R5 2.61588 -0.00312 0.00000 -0.03840 -0.03788 2.57800 R6 2.07671 -0.00020 0.00000 -0.00002 -0.00002 2.07669 R7 4.02784 -0.00118 0.00000 -0.02112 -0.02137 4.00647 R8 2.07935 0.00004 0.00000 0.00163 0.00163 2.08098 R9 2.64118 -0.00223 0.00000 -0.00995 -0.00828 2.63289 R10 2.08248 0.00004 0.00000 0.00190 0.00190 2.08438 R11 2.08196 0.00004 0.00000 0.00193 0.00193 2.08389 R12 4.48393 -0.00014 0.00000 -0.04114 -0.04201 4.44192 R13 2.62043 -0.00399 0.00000 -0.03564 -0.03736 2.58307 R14 2.07989 0.00005 0.00000 0.00070 0.00070 2.08060 R15 2.07779 -0.00022 0.00000 0.00021 0.00021 2.07799 R16 2.07672 0.00003 0.00000 0.00170 0.00170 2.07842 R17 2.07907 -0.00015 0.00000 0.00091 0.00091 2.07998 A1 2.11408 -0.00005 0.00000 0.00090 0.00375 2.11783 A2 1.73139 -0.00042 0.00000 0.02983 0.02366 1.75505 A3 2.08993 0.00026 0.00000 -0.00052 -0.00063 2.08929 A4 2.00896 -0.00032 0.00000 -0.00390 -0.00571 2.00325 A5 1.76339 0.00043 0.00000 0.02591 0.02962 1.79301 A6 2.09305 -0.00060 0.00000 -0.01068 -0.00996 2.08310 A7 1.74660 0.00037 0.00000 -0.01433 -0.01797 1.72863 A8 2.11800 0.00033 0.00000 0.00866 0.00835 2.12635 A9 1.77033 0.00000 0.00000 -0.01155 -0.00884 1.76149 A10 2.00359 0.00016 0.00000 0.00480 0.00473 2.00832 A11 1.53723 -0.00002 0.00000 0.02184 0.02156 1.55879 A12 2.12347 -0.00042 0.00000 -0.01419 -0.01558 2.10789 A13 2.08363 0.00022 0.00000 0.01216 0.01292 2.09654 A14 2.06424 0.00017 0.00000 0.00097 0.00135 2.06559 A15 2.11453 -0.00001 0.00000 0.01568 0.01480 2.12933 A16 2.08804 0.00009 0.00000 -0.00473 -0.00453 2.08351 A17 2.06666 -0.00007 0.00000 -0.00602 -0.00603 2.06063 A18 1.91191 -0.00008 0.00000 0.02345 0.01401 1.92592 A19 1.56115 0.00001 0.00000 0.04318 0.04352 1.60467 A20 1.61542 0.00009 0.00000 -0.09321 -0.08690 1.52852 A21 1.68289 0.00001 0.00000 0.10631 0.10324 1.78613 A22 1.30239 -0.00005 0.00000 -0.03678 -0.03272 1.26966 A23 2.09199 0.00016 0.00000 -0.10403 -0.10620 1.98579 A24 2.08798 0.00023 0.00000 0.00841 0.00883 2.09681 A25 2.09661 -0.00026 0.00000 0.00519 0.00479 2.10140 A26 2.01210 0.00003 0.00000 -0.00268 -0.00220 2.00990 A27 1.92534 0.00016 0.00000 -0.00656 -0.01821 1.90713 A28 1.56117 -0.00010 0.00000 0.03533 0.04086 1.60202 A29 1.58600 0.00013 0.00000 -0.02904 -0.02452 1.56148 A30 2.10319 0.00005 0.00000 -0.00399 -0.00360 2.09959 A31 2.08741 -0.00027 0.00000 0.00267 0.00345 2.09087 A32 2.01253 0.00015 0.00000 0.00169 0.00140 2.01394 D1 0.61414 -0.00004 0.00000 0.00723 0.00767 0.62180 D2 -2.70902 0.00003 0.00000 0.03840 0.03698 -2.67205 D3 -1.04828 -0.00006 0.00000 0.04709 0.05079 -0.99749 D4 1.91175 0.00001 0.00000 0.07826 0.08010 1.99185 D5 -2.94046 -0.00039 0.00000 -0.00357 -0.00087 -2.94133 D6 0.01957 -0.00033 0.00000 0.02760 0.02844 0.04801 D7 0.98610 -0.00034 0.00000 -0.22335 -0.22384 0.76226 D8 3.10522 -0.00011 0.00000 -0.19174 -0.19174 2.91348 D9 -1.16585 -0.00007 0.00000 -0.19346 -0.19485 -1.36070 D10 3.13167 -0.00006 0.00000 -0.20557 -0.20553 2.92615 D11 -1.03239 0.00017 0.00000 -0.17396 -0.17343 -1.20582 D12 0.97973 0.00020 0.00000 -0.17568 -0.17654 0.80319 D13 2.92998 0.00017 0.00000 0.02067 0.01877 2.94875 D14 -0.04397 0.00036 0.00000 0.02796 0.02757 -0.01640 D15 1.01808 0.00015 0.00000 0.04860 0.04498 1.06306 D16 -1.95586 0.00035 0.00000 0.05589 0.05378 -1.90208 D17 -0.62108 -0.00013 0.00000 0.02960 0.02875 -0.59232 D18 2.68816 0.00006 0.00000 0.03689 0.03756 2.72572 D19 -0.80448 -0.00082 0.00000 -0.22121 -0.21997 -1.02446 D20 1.33404 -0.00077 0.00000 -0.21173 -0.21058 1.12346 D21 -2.93670 -0.00062 0.00000 -0.20951 -0.20916 3.13733 D22 -2.96103 -0.00031 0.00000 -0.20052 -0.20020 3.12195 D23 -0.82251 -0.00026 0.00000 -0.19104 -0.19080 -1.01331 D24 1.18994 -0.00010 0.00000 -0.18882 -0.18938 1.00055 D25 1.31642 -0.00047 0.00000 -0.20929 -0.20891 1.10751 D26 -2.82824 -0.00042 0.00000 -0.19982 -0.19951 -3.02775 D27 -0.81579 -0.00027 0.00000 -0.19760 -0.19809 -1.01388 D28 -0.01431 0.00012 0.00000 0.01057 0.01006 -0.00425 D29 -2.97650 0.00004 0.00000 -0.02033 -0.01900 -2.99549 D30 2.96143 -0.00006 0.00000 0.00442 0.00252 2.96396 D31 -0.00076 -0.00015 0.00000 -0.02648 -0.02653 -0.02729 D32 -0.10340 -0.00001 0.00000 0.24507 0.24233 0.13894 D33 -1.88185 -0.00002 0.00000 0.20685 0.20496 -1.67689 D34 1.69838 0.00011 0.00000 0.20546 0.20132 1.89970 D35 -0.54017 -0.00014 0.00000 0.18901 0.19311 -0.34706 D36 -2.31862 -0.00015 0.00000 0.15079 0.15573 -2.16289 D37 1.26161 -0.00002 0.00000 0.14940 0.15209 1.41371 D38 -1.86551 -0.00008 0.00000 0.17221 0.17366 -1.69185 D39 2.63922 -0.00009 0.00000 0.13399 0.13629 2.77551 D40 -0.06373 0.00005 0.00000 0.13260 0.13265 0.06891 D41 1.73118 -0.00009 0.00000 0.14580 0.14464 1.87582 D42 -0.04728 -0.00010 0.00000 0.10757 0.10727 0.05999 D43 -2.75023 0.00003 0.00000 0.10619 0.10363 -2.64660 Item Value Threshold Converged? Maximum Force 0.003990 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.391073 0.001800 NO RMS Displacement 0.106293 0.001200 NO Predicted change in Energy=-1.279678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055848 0.034644 1.867100 2 6 0 -1.772398 2.342396 0.264565 3 6 0 -1.718921 1.096972 -0.289654 4 6 0 -1.861194 -0.041651 0.500594 5 1 0 -2.652982 0.841811 2.315629 6 1 0 -1.478272 3.213169 -0.337850 7 1 0 -1.398034 0.970628 -1.337363 8 1 0 -1.671600 -1.023219 0.035161 9 6 0 -0.326513 1.150541 2.447484 10 6 0 -0.120570 2.190764 1.584962 11 1 0 -0.738216 1.337950 3.451272 12 1 0 0.250689 0.220194 2.345163 13 1 0 0.583798 2.085486 0.746838 14 1 0 -0.305890 3.223070 1.918872 15 1 0 -1.974917 -0.874360 2.480709 16 1 0 -2.422154 2.567988 1.124552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823859 0.000000 3 C 2.427684 1.364221 0.000000 4 C 1.382407 2.397346 1.393268 0.000000 5 H 1.099666 2.689618 2.779403 2.168360 0.000000 6 H 3.911320 1.098936 2.130382 3.382820 3.747564 7 H 3.402554 2.141978 1.103007 2.148793 3.864691 8 H 2.150052 3.374930 2.145450 1.102747 3.105154 9 C 2.138380 2.876845 3.071416 2.750808 2.350565 10 C 2.910972 2.120135 2.695421 3.031385 2.960854 11 H 2.438106 3.497648 3.874839 3.445413 2.280825 12 H 2.362855 3.595206 3.404462 2.816210 2.969609 13 H 3.525432 2.418729 2.711825 3.250128 3.805861 14 H 3.637457 2.379699 3.375580 3.884441 3.366994 15 H 1.099706 3.911499 3.409780 2.151091 1.852638 16 H 2.665219 1.101205 2.158334 2.741207 2.109890 6 7 8 9 10 6 H 0.000000 7 H 2.456513 0.000000 8 H 4.257171 2.435998 0.000000 9 C 3.652269 3.937714 3.514797 0.000000 10 C 2.566295 3.414766 3.890664 1.366903 0.000000 11 H 4.292036 4.847815 4.256306 1.101004 2.142870 12 H 4.375588 4.103953 3.252288 1.099626 2.144502 13 H 2.588504 3.084552 3.906066 2.143592 1.099850 14 H 2.543103 4.107231 4.841953 2.138979 1.100679 15 H 4.989873 4.279538 2.468778 2.611237 3.692689 16 H 1.856284 3.108280 3.827124 2.854999 2.377301 11 12 13 14 15 11 H 0.000000 12 H 1.857630 0.000000 13 H 3.101692 2.478895 0.000000 14 H 2.467556 3.083629 1.859922 0.000000 15 H 2.713989 2.483896 4.279488 4.459848 0.000000 16 H 3.124462 3.761132 3.067772 2.353434 3.726788 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 -0.387824 -1.436012 0.470754 2 6 0 -0.384007 1.387073 0.536749 3 6 0 -1.256250 0.708852 -0.263444 4 6 0 -1.259844 -0.684071 -0.294240 5 1 0 -0.088423 -1.114724 1.478919 6 1 0 -0.271749 2.473147 0.412240 7 1 0 -1.852798 1.250933 -1.016374 8 1 0 -1.881229 -1.184586 -1.055435 9 6 0 1.489448 -0.666388 -0.204669 10 6 0 1.438935 0.696466 -0.296868 11 1 0 2.027659 -1.144531 0.628349 12 1 0 1.369019 -1.289718 -1.102518 13 1 0 1.221247 1.179714 -1.260587 14 1 0 1.992039 1.314516 0.426723 15 1 0 -0.289233 -2.515011 0.282617 16 1 0 -0.069282 0.994746 1.516381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4186914 3.8403754 2.4494846 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 142.3090178276 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.005823 -0.000551 0.013599 Ang= -1.70 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) = 0.112650169151 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.004937775 -0.002545933 -0.006403906 2 6 -0.003672450 0.018745850 0.000798254 3 6 0.000724770 -0.008981706 -0.009068333 4 6 -0.002558715 -0.011471823 0.008964009 5 1 0.000424263 0.000868894 0.000294979 6 1 -0.000502940 0.001977945 0.000541882 7 1 0.000121608 -0.000106610 0.000155789 8 1 0.001568309 -0.000050638 0.000697129 9 6 0.003138995 -0.009534138 0.009037494 10 6 0.005542526 0.010242915 -0.003375526 11 1 -0.000639461 -0.000860084 -0.000552668 12 1 0.000170529 -0.000738161 0.000111493 13 1 -0.000035377 0.000527910 -0.000336454 14 1 -0.000783726 0.000797682 -0.001307816 15 1 0.000450269 0.000897591 0.000030336 16 1 0.000989176 0.000230307 0.000413337 ------------------------------------------------------------------- Cartesian Forces: Max 0.018745850 RMS 0.004926300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018365026 RMS 0.002971683 Search for a saddle point. Step number 58 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 43 44 45 46 52 53 54 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04658 -0.01054 0.00199 0.01132 0.01549 Eigenvalues --- 0.01754 0.01809 0.01950 0.02451 0.02703 Eigenvalues --- 0.03054 0.03553 0.04071 0.04213 0.04495 Eigenvalues --- 0.05413 0.05748 0.06008 0.06284 0.06792 Eigenvalues --- 0.07488 0.08043 0.10282 0.11105 0.11517 Eigenvalues --- 0.12047 0.13627 0.14779 0.34032 0.37371 Eigenvalues --- 0.38041 0.38671 0.38896 0.39592 0.40246 Eigenvalues --- 0.40468 0.41073 0.42463 0.46694 0.48423 Eigenvalues --- 0.54883 0.64574 Eigenvectors required to have negative eigenvalues: R3 R7 D43 D17 D1 1 0.50751 0.43950 -0.22759 0.22454 -0.22118 D18 D29 D31 D39 D4 1 0.21511 -0.17173 -0.15736 0.14693 0.13870 RFO step: Lambda0=1.767647044D-04 Lambda=-1.06902942D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.08144186 RMS(Int)= 0.00450238 Iteration 2 RMS(Cart)= 0.00482442 RMS(Int)= 0.00105464 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00105446 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61237 -0.00381 0.00000 -0.00215 -0.00272 2.60965 R2 2.07807 0.00083 0.00000 0.00833 0.00873 2.08679 R3 4.04095 0.00422 0.00000 -0.12691 -0.12801 3.91294 R4 2.07814 -0.00069 0.00000 0.00112 0.00112 2.07926 R5 2.57800 0.01837 0.00000 0.11725 0.11742 2.69542 R6 2.07669 0.00114 0.00000 -0.00032 -0.00032 2.07637 R7 4.00647 0.00403 0.00000 0.09251 0.09384 4.10032 R8 2.08098 -0.00021 0.00000 -0.00913 -0.00913 2.07185 R9 2.63289 0.01119 0.00000 0.01873 0.01844 2.65134 R10 2.08438 -0.00010 0.00000 -0.00258 -0.00258 2.08180 R11 2.08389 0.00002 0.00000 0.00180 0.00180 2.08569 R12 4.44192 0.00049 0.00000 -0.06181 -0.06199 4.37993 R13 2.58307 0.01480 0.00000 0.03472 0.03496 2.61803 R14 2.08060 -0.00041 0.00000 0.00032 0.00032 2.08092 R15 2.07799 0.00070 0.00000 -0.00162 -0.00162 2.07638 R16 2.07842 0.00018 0.00000 -0.00735 -0.00735 2.07107 R17 2.07998 0.00048 0.00000 0.00378 0.00378 2.08377 A1 2.11783 0.00094 0.00000 -0.01647 -0.01838 2.09945 A2 1.75505 0.00165 0.00000 0.08946 0.08833 1.84339 A3 2.08929 -0.00098 0.00000 -0.06586 -0.06489 2.02440 A4 2.00325 0.00058 0.00000 0.05679 0.05518 2.05844 A5 1.79301 -0.00103 0.00000 -0.04691 -0.04342 1.74959 A6 2.08310 0.00259 0.00000 0.00429 0.00443 2.08753 A7 1.72863 -0.00248 0.00000 -0.02616 -0.02714 1.70149 A8 2.12635 -0.00129 0.00000 -0.01374 -0.01396 2.11239 A9 1.76149 0.00078 0.00000 -0.00416 -0.00440 1.75710 A10 2.00832 -0.00082 0.00000 0.01831 0.01822 2.02654 A11 1.55879 0.00029 0.00000 0.00819 0.00885 1.56764 A12 2.10789 0.00081 0.00000 0.04242 0.04005 2.14794 A13 2.09654 -0.00035 0.00000 -0.02628 -0.02615 2.07039 A14 2.06559 -0.00045 0.00000 -0.00672 -0.00628 2.05931 A15 2.12933 -0.00019 0.00000 0.01073 0.00780 2.13713 A16 2.08351 -0.00041 0.00000 -0.00435 -0.00317 2.08035 A17 2.06063 0.00053 0.00000 -0.00079 0.00011 2.06074 A18 1.92592 0.00078 0.00000 0.03012 0.02736 1.95328 A19 1.60467 -0.00026 0.00000 0.04859 0.04990 1.65458 A20 1.52852 -0.00088 0.00000 -0.01987 -0.01821 1.51030 A21 1.78613 0.00008 0.00000 0.06234 0.06247 1.84860 A22 1.26966 -0.00006 0.00000 0.00028 0.00242 1.27208 A23 1.98579 -0.00070 0.00000 -0.03183 -0.03489 1.95090 A24 2.09681 -0.00066 0.00000 -0.04682 -0.04696 2.04986 A25 2.10140 0.00102 0.00000 0.03909 0.03785 2.13926 A26 2.00990 -0.00025 0.00000 -0.01715 -0.01727 1.99263 A27 1.90713 -0.00029 0.00000 0.01025 0.00989 1.91702 A28 1.60202 0.00126 0.00000 0.00455 0.00356 1.60558 A29 1.56148 -0.00181 0.00000 -0.06378 -0.06437 1.49711 A30 2.09959 -0.00102 0.00000 0.04500 0.04448 2.14407 A31 2.09087 0.00190 0.00000 -0.02829 -0.02854 2.06232 A32 2.01394 -0.00058 0.00000 0.00228 0.00182 2.01576 D1 0.62180 -0.00099 0.00000 0.18463 0.18433 0.80613 D2 -2.67205 -0.00149 0.00000 0.22803 0.22758 -2.44447 D3 -0.99749 0.00005 0.00000 0.10324 0.10468 -0.89281 D4 1.99185 -0.00045 0.00000 0.14663 0.14793 2.13978 D5 -2.94133 0.00060 0.00000 0.12733 0.12897 -2.81235 D6 0.04801 0.00010 0.00000 0.17072 0.17222 0.22023 D7 0.76226 0.00201 0.00000 -0.09739 -0.09807 0.66419 D8 2.91348 0.00139 0.00000 -0.11790 -0.11709 2.79639 D9 -1.36070 0.00113 0.00000 -0.13691 -0.13663 -1.49733 D10 2.92615 0.00120 0.00000 -0.15141 -0.15259 2.77355 D11 -1.20582 0.00058 0.00000 -0.17191 -0.17161 -1.37743 D12 0.80319 0.00032 0.00000 -0.19093 -0.19116 0.61203 D13 2.94875 -0.00006 0.00000 -0.06379 -0.06404 2.88471 D14 -0.01640 -0.00005 0.00000 -0.12565 -0.12516 -0.14156 D15 1.06306 -0.00031 0.00000 -0.04348 -0.04292 1.02015 D16 -1.90208 -0.00030 0.00000 -0.10534 -0.10404 -2.00612 D17 -0.59232 0.00120 0.00000 -0.03370 -0.03376 -0.62608 D18 2.72572 0.00121 0.00000 -0.09556 -0.09488 2.63084 D19 -1.02446 0.00267 0.00000 0.03447 0.03497 -0.98949 D20 1.12346 0.00203 0.00000 0.08832 0.08829 1.21176 D21 3.13733 0.00141 0.00000 0.08870 0.08893 -3.05692 D22 3.12195 0.00049 0.00000 0.03982 0.04018 -3.12106 D23 -1.01331 -0.00015 0.00000 0.09366 0.09350 -0.91981 D24 1.00055 -0.00077 0.00000 0.09404 0.09413 1.09469 D25 1.10751 0.00121 0.00000 0.01974 0.02009 1.12760 D26 -3.02775 0.00057 0.00000 0.07359 0.07341 -2.95434 D27 -1.01388 -0.00006 0.00000 0.07397 0.07405 -0.93984 D28 -0.00425 0.00003 0.00000 -0.08043 -0.07924 -0.08349 D29 -2.99549 0.00060 0.00000 -0.12296 -0.12174 -3.11723 D30 2.96396 0.00003 0.00000 -0.02170 -0.02049 2.94347 D31 -0.02729 0.00060 0.00000 -0.06423 -0.06299 -0.09028 D32 0.13894 0.00139 0.00000 0.06279 0.06177 0.20071 D33 -1.67689 0.00051 0.00000 0.02717 0.02622 -1.65067 D34 1.89970 -0.00015 0.00000 -0.02301 -0.02366 1.87605 D35 -0.34706 0.00144 0.00000 0.03502 0.03393 -0.31313 D36 -2.16289 0.00056 0.00000 -0.00060 -0.00162 -2.16450 D37 1.41371 -0.00011 0.00000 -0.05078 -0.05149 1.36221 D38 -1.69185 0.00152 0.00000 0.00495 0.00594 -1.68591 D39 2.77551 0.00065 0.00000 -0.03067 -0.02961 2.74590 D40 0.06891 -0.00002 0.00000 -0.08085 -0.07949 -0.01058 D41 1.87582 0.00129 0.00000 0.07622 0.07632 1.95214 D42 0.05999 0.00041 0.00000 0.04060 0.04077 0.10077 D43 -2.64660 -0.00025 0.00000 -0.00958 -0.00910 -2.65570 Item Value Threshold Converged? Maximum Force 0.018365 0.000450 NO RMS Force 0.002972 0.000300 NO Maximum Displacement 0.380311 0.001800 NO RMS Displacement 0.081447 0.001200 NO Predicted change in Energy=-4.351968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977521 0.006654 1.874832 2 6 0 -1.757885 2.409292 0.222811 3 6 0 -1.738898 1.083158 -0.302070 4 6 0 -1.891972 -0.059122 0.498087 5 1 0 -2.636652 0.749932 2.357040 6 1 0 -1.396473 3.242891 -0.395078 7 1 0 -1.488306 0.939887 -1.365222 8 1 0 -1.840528 -1.046934 0.008457 9 6 0 -0.355750 1.142681 2.480512 10 6 0 -0.102580 2.188789 1.608218 11 1 0 -0.781585 1.393970 3.464434 12 1 0 0.220406 0.207206 2.465300 13 1 0 0.622918 2.118025 0.789819 14 1 0 -0.348288 3.212066 1.937515 15 1 0 -1.773665 -0.929496 2.415867 16 1 0 -2.416242 2.677385 1.057512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.924052 0.000000 3 C 2.440226 1.426356 0.000000 4 C 1.380967 2.487333 1.403028 0.000000 5 H 1.104283 2.842647 2.826282 2.159820 0.000000 6 H 3.995414 1.098769 2.188687 3.456379 3.914976 7 H 3.407081 2.180292 1.101642 2.152414 3.900002 8 H 2.147596 3.463853 2.155005 1.103701 3.062414 9 C 2.070640 2.944062 3.107959 2.781064 2.317760 10 C 2.889325 2.169794 2.747573 3.080165 3.008747 11 H 2.425231 3.534425 3.898667 3.484774 2.254413 12 H 2.284679 3.713700 3.502071 2.898792 2.910163 13 H 3.520997 2.464661 2.800241 3.339124 3.866866 14 H 3.596247 2.360428 3.388479 3.893017 3.387434 15 H 1.100297 3.994652 3.382183 2.109366 1.889096 16 H 2.827241 1.096373 2.202004 2.841881 2.335044 6 7 8 9 10 6 H 0.000000 7 H 2.500688 0.000000 8 H 4.331584 2.441006 0.000000 9 C 3.709853 4.014160 3.620778 0.000000 10 C 2.607390 3.510176 4.006195 1.385400 0.000000 11 H 4.323474 4.902165 4.361553 1.101174 2.130334 12 H 4.473415 4.257865 3.443311 1.098772 2.183020 13 H 2.597545 3.238746 4.086081 2.183468 1.095962 14 H 2.557466 4.167794 4.907863 2.139452 1.102681 15 H 5.045046 4.227606 2.411199 2.511688 3.628845 16 H 1.862725 3.122436 3.911843 2.936984 2.427969 11 12 13 14 15 11 H 0.000000 12 H 1.846798 0.000000 13 H 3.106518 2.573030 0.000000 14 H 2.413441 3.103409 1.859402 0.000000 15 H 2.735362 2.295834 4.204167 4.406024 0.000000 16 H 3.180020 3.877572 3.101780 2.310134 3.907381 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 -0.188391 -1.472557 0.439677 2 6 0 -0.531113 1.430549 0.507449 3 6 0 -1.355168 0.553748 -0.258478 4 6 0 -1.208308 -0.841507 -0.244876 5 1 0 0.052719 -1.177414 1.476112 6 1 0 -0.524070 2.505534 0.280183 7 1 0 -2.069684 0.991467 -0.973658 8 1 0 -1.876189 -1.440346 -0.887902 9 6 0 1.554672 -0.534382 -0.167864 10 6 0 1.377516 0.829834 -0.331768 11 1 0 2.146204 -0.868927 0.698596 12 1 0 1.558771 -1.236122 -1.013348 13 1 0 1.139141 1.286313 -1.299206 14 1 0 1.826268 1.506286 0.414516 15 1 0 0.029441 -2.506933 0.134277 16 1 0 -0.177850 1.146031 1.505592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3049642 3.7894396 2.3587345 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3426916843 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998492 0.011503 -0.004317 -0.053499 Ang= 6.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118826063979 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.000926656 0.006070713 0.008239434 2 6 0.012760159 -0.047645057 -0.007151311 3 6 -0.007985297 0.027142591 0.021450673 4 6 0.001421842 0.019339953 -0.021501245 5 1 0.001979998 -0.002096041 0.000404270 6 1 -0.002141244 -0.002197983 -0.000032899 7 1 0.001269974 0.001012498 0.001313755 8 1 0.005454193 0.001160245 0.000294137 9 6 -0.002378009 -0.005854228 -0.002623192 10 6 -0.012713868 0.005255042 -0.006161743 11 1 -0.001330893 -0.001263648 0.001091702 12 1 0.005588223 0.002053668 -0.001678237 13 1 0.000449052 -0.002404861 0.000567273 14 1 0.003152444 0.000283872 -0.000189830 15 1 -0.004837974 0.000972768 0.005351757 16 1 0.000238055 -0.001829532 0.000625454 ------------------------------------------------------------------- Cartesian Forces: Max 0.047645057 RMS 0.010340087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045862712 RMS 0.005954758 Search for a saddle point. Step number 59 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 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04881 0.00172 0.00681 0.01130 0.01557 Eigenvalues --- 0.01817 0.01879 0.01954 0.02474 0.02761 Eigenvalues --- 0.03058 0.03594 0.04200 0.04254 0.04501 Eigenvalues --- 0.05416 0.05750 0.06006 0.06395 0.06898 Eigenvalues --- 0.07575 0.08047 0.10362 0.11419 0.11605 Eigenvalues --- 0.12290 0.13840 0.14758 0.34149 0.37448 Eigenvalues --- 0.38642 0.38685 0.38901 0.39879 0.40253 Eigenvalues --- 0.40482 0.41117 0.42463 0.48545 0.48610 Eigenvalues --- 0.56334 0.65507 Eigenvectors required to have negative eigenvalues: R3 R7 D1 D18 D17 1 -0.51951 -0.41513 0.25831 -0.22705 -0.22404 D43 D2 D39 D29 D31 1 0.22324 0.17758 -0.14674 0.13975 0.13934 RFO step: Lambda0=5.232846381D-04 Lambda=-1.00365554D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04833480 RMS(Int)= 0.00147198 Iteration 2 RMS(Cart)= 0.00171258 RMS(Int)= 0.00043114 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00043113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60965 0.00991 0.00000 0.00503 0.00486 2.61451 R2 2.08679 -0.00501 0.00000 -0.01128 -0.01119 2.07560 R3 3.91294 -0.00529 0.00000 0.08492 0.08420 3.99714 R4 2.07926 0.00091 0.00000 -0.00077 -0.00077 2.07849 R5 2.69542 -0.04586 0.00000 -0.08850 -0.08835 2.60707 R6 2.07637 -0.00235 0.00000 -0.00045 -0.00045 2.07592 R7 4.10032 -0.01025 0.00000 -0.05502 -0.05442 4.04590 R8 2.07185 -0.00011 0.00000 0.00638 0.00638 2.07823 R9 2.65134 -0.02037 0.00000 -0.01530 -0.01530 2.63604 R10 2.08180 -0.00111 0.00000 0.00173 0.00173 2.08353 R11 2.08569 -0.00091 0.00000 -0.00182 -0.00182 2.08388 R12 4.37993 0.00134 0.00000 0.05059 0.05067 4.43060 R13 2.61803 -0.00250 0.00000 -0.00327 -0.00328 2.61475 R14 2.08092 0.00120 0.00000 0.00021 0.00021 2.08113 R15 2.07638 0.00121 0.00000 0.00178 0.00178 2.07816 R16 2.07107 0.00003 0.00000 0.00313 0.00313 2.07420 R17 2.08377 -0.00050 0.00000 -0.00355 -0.00355 2.08021 A1 2.09945 0.00006 0.00000 0.01654 0.01583 2.11528 A2 1.84339 -0.00518 0.00000 -0.05824 -0.05864 1.78474 A3 2.02440 0.00458 0.00000 0.04372 0.04376 2.06817 A4 2.05844 -0.00461 0.00000 -0.03679 -0.03765 2.02078 A5 1.74959 0.00005 0.00000 0.01349 0.01517 1.76476 A6 2.08753 -0.00370 0.00000 0.00448 0.00452 2.09205 A7 1.70149 0.00667 0.00000 0.02435 0.02404 1.72553 A8 2.11239 0.00157 0.00000 0.00619 0.00618 2.11857 A9 1.75710 -0.00252 0.00000 0.00090 0.00059 1.75768 A10 2.02654 0.00119 0.00000 -0.01364 -0.01369 2.01285 A11 1.56764 -0.00149 0.00000 -0.01845 -0.01818 1.54947 A12 2.14794 0.00175 0.00000 -0.01850 -0.01935 2.12859 A13 2.07039 -0.00213 0.00000 0.01196 0.01197 2.08236 A14 2.05931 0.00032 0.00000 0.00284 0.00301 2.06232 A15 2.13713 0.00145 0.00000 0.00004 -0.00102 2.13611 A16 2.08035 0.00001 0.00000 -0.00147 -0.00100 2.07935 A17 2.06074 -0.00144 0.00000 -0.00089 -0.00058 2.06016 A18 1.95328 -0.00422 0.00000 -0.01308 -0.01429 1.93899 A19 1.65458 -0.00141 0.00000 -0.04828 -0.04783 1.60675 A20 1.51030 0.00597 0.00000 0.03681 0.03772 1.54802 A21 1.84860 -0.00156 0.00000 -0.03792 -0.03784 1.81076 A22 1.27208 -0.00107 0.00000 -0.02015 -0.01944 1.25264 A23 1.95090 0.00423 0.00000 0.04533 0.04475 1.99565 A24 2.04986 0.00310 0.00000 0.02241 0.02215 2.07201 A25 2.13926 -0.00370 0.00000 -0.02393 -0.02410 2.11515 A26 1.99263 0.00052 0.00000 0.01331 0.01368 2.00631 A27 1.91702 -0.00200 0.00000 -0.00951 -0.00983 1.90719 A28 1.60558 -0.00092 0.00000 -0.00137 -0.00171 1.60387 A29 1.49711 0.00401 0.00000 0.03173 0.03167 1.52878 A30 2.14407 0.00034 0.00000 -0.02606 -0.02627 2.11780 A31 2.06232 -0.00082 0.00000 0.02039 0.02056 2.08288 A32 2.01576 0.00022 0.00000 -0.00029 -0.00039 2.01538 D1 0.80613 -0.00119 0.00000 -0.10953 -0.10976 0.69637 D2 -2.44447 -0.00105 0.00000 -0.13497 -0.13527 -2.57973 D3 -0.89281 -0.00334 0.00000 -0.06667 -0.06606 -0.95887 D4 2.13978 -0.00319 0.00000 -0.09211 -0.09156 2.04821 D5 -2.81235 -0.00236 0.00000 -0.06761 -0.06678 -2.87913 D6 0.22023 -0.00222 0.00000 -0.09305 -0.09228 0.12795 D7 0.66419 -0.00303 0.00000 0.07048 0.07000 0.73419 D8 2.79639 -0.00175 0.00000 0.06579 0.06626 2.86266 D9 -1.49733 -0.00080 0.00000 0.08294 0.08263 -1.41469 D10 2.77355 0.00009 0.00000 0.10264 0.10218 2.87573 D11 -1.37743 0.00137 0.00000 0.09795 0.09844 -1.27899 D12 0.61203 0.00233 0.00000 0.11510 0.11481 0.72685 D13 2.88471 0.00225 0.00000 0.04217 0.04220 2.92691 D14 -0.14156 0.00280 0.00000 0.08029 0.08055 -0.06100 D15 1.02015 0.00217 0.00000 0.02429 0.02454 1.04469 D16 -2.00612 0.00272 0.00000 0.06242 0.06290 -1.94322 D17 -0.62608 -0.00044 0.00000 0.03004 0.03005 -0.59603 D18 2.63084 0.00011 0.00000 0.06817 0.06841 2.69925 D19 -0.98949 -0.00291 0.00000 -0.00419 -0.00390 -0.99339 D20 1.21176 -0.00358 0.00000 -0.03658 -0.03648 1.17528 D21 -3.05692 -0.00329 0.00000 -0.03667 -0.03646 -3.09339 D22 -3.12106 -0.00036 0.00000 -0.01659 -0.01644 -3.13750 D23 -0.91981 -0.00103 0.00000 -0.04898 -0.04901 -0.96883 D24 1.09469 -0.00074 0.00000 -0.04907 -0.04900 1.04569 D25 1.12760 -0.00103 0.00000 0.00112 0.00120 1.12881 D26 -2.95434 -0.00171 0.00000 -0.03127 -0.03137 -2.98571 D27 -0.93984 -0.00141 0.00000 -0.03136 -0.03135 -0.97119 D28 -0.08349 0.00230 0.00000 0.04904 0.04953 -0.03395 D29 -3.11723 0.00208 0.00000 0.07424 0.07479 -3.04244 D30 2.94347 0.00160 0.00000 0.01172 0.01218 2.95565 D31 -0.09028 0.00137 0.00000 0.03692 0.03744 -0.05284 D32 0.20071 -0.00502 0.00000 -0.05619 -0.05643 0.14427 D33 -1.65067 -0.00245 0.00000 -0.03238 -0.03264 -1.68330 D34 1.87605 -0.00167 0.00000 -0.01477 -0.01494 1.86110 D35 -0.31313 -0.00358 0.00000 -0.03590 -0.03606 -0.34919 D36 -2.16450 -0.00101 0.00000 -0.01208 -0.01227 -2.17677 D37 1.36221 -0.00023 0.00000 0.00552 0.00543 1.36764 D38 -1.68591 -0.00220 0.00000 0.00085 0.00124 -1.68467 D39 2.74590 0.00037 0.00000 0.02467 0.02504 2.77094 D40 -0.01058 0.00115 0.00000 0.04228 0.04273 0.03216 D41 1.95214 -0.00227 0.00000 -0.03046 -0.03060 1.92155 D42 0.10077 0.00030 0.00000 -0.00664 -0.00680 0.09397 D43 -2.65570 0.00108 0.00000 0.01097 0.01089 -2.64481 Item Value Threshold Converged? Maximum Force 0.045863 0.000450 NO RMS Force 0.005955 0.000300 NO Maximum Displacement 0.232147 0.001800 NO RMS Displacement 0.048767 0.001200 NO Predicted change in Energy=-5.675027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032884 0.022858 1.872600 2 6 0 -1.761523 2.364423 0.241421 3 6 0 -1.728974 1.092983 -0.293074 4 6 0 -1.880268 -0.045114 0.499186 5 1 0 -2.651435 0.801824 2.338437 6 1 0 -1.440922 3.221629 -0.366178 7 1 0 -1.435174 0.957959 -1.347155 8 1 0 -1.748685 -1.030356 0.021671 9 6 0 -0.334338 1.138968 2.458516 10 6 0 -0.110593 2.196034 1.594178 11 1 0 -0.764792 1.348411 3.450321 12 1 0 0.261700 0.216850 2.396769 13 1 0 0.606144 2.115118 0.766829 14 1 0 -0.337473 3.220988 1.925474 15 1 0 -1.896512 -0.895796 2.461861 16 1 0 -2.407294 2.609604 1.097178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866584 0.000000 3 C 2.434681 1.379603 0.000000 4 C 1.383538 2.426192 1.394930 0.000000 5 H 1.098361 2.762450 2.803668 2.166759 0.000000 6 H 3.949010 1.098528 2.149291 3.407856 3.825668 7 H 3.405656 2.146676 1.102559 2.147845 3.884231 8 H 2.148480 3.401908 2.146630 1.102740 3.088566 9 C 2.115197 2.907595 3.085186 2.762413 2.344573 10 C 2.914690 2.140999 2.719852 3.058349 2.992260 11 H 2.419577 3.510383 3.874003 3.448971 2.257093 12 H 2.361674 3.653905 3.459140 2.873582 2.971860 13 H 3.544680 2.438043 2.760604 3.304615 3.847923 14 H 3.620118 2.365937 3.374409 3.883547 3.373027 15 H 1.099887 3.946847 3.401908 2.139163 1.862003 16 H 2.726301 1.099752 2.166347 2.771800 2.206445 6 7 8 9 10 6 H 0.000000 7 H 2.467093 0.000000 8 H 4.280714 2.434208 0.000000 9 C 3.679797 3.965821 3.555918 0.000000 10 C 2.581592 3.455254 3.945340 1.383666 0.000000 11 H 4.304853 4.859798 4.287449 1.101287 2.142827 12 H 4.422838 4.176792 3.352351 1.099716 2.167931 13 H 2.588156 3.158310 3.999311 2.167760 1.097618 14 H 2.543476 4.127511 4.867228 2.149175 1.100802 15 H 5.015830 4.261202 2.448364 2.565280 3.674479 16 H 1.857379 3.106076 3.852245 2.883255 2.385977 11 12 13 14 15 11 H 0.000000 12 H 1.855825 0.000000 13 H 3.109411 2.525623 0.000000 14 H 2.452408 3.099351 1.858984 0.000000 15 H 2.700798 2.429012 4.266383 4.434662 0.000000 16 H 3.134598 3.812839 3.071556 2.311714 3.796194 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 -0.320949 -1.456302 0.459199 2 6 0 -0.437372 1.407263 0.520416 3 6 0 -1.291964 0.657099 -0.260756 4 6 0 -1.247002 -0.737032 -0.275140 5 1 0 -0.044013 -1.153829 1.478126 6 1 0 -0.359549 2.491282 0.360390 7 1 0 -1.932381 1.164753 -1.000884 8 1 0 -1.893283 -1.269128 -0.992936 9 6 0 1.512089 -0.627937 -0.194896 10 6 0 1.426012 0.748807 -0.303059 11 1 0 2.057278 -1.058530 0.659617 12 1 0 1.457841 -1.273514 -1.083525 13 1 0 1.214138 1.233789 -1.264655 14 1 0 1.927242 1.381075 0.445787 15 1 0 -0.171304 -2.519000 0.218300 16 1 0 -0.100858 1.051717 1.505200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3648559 3.8183362 2.4071507 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8734957449 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 -0.008211 0.003577 0.035182 Ang= -4.16 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) = 0.112907712545 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.000712782 -0.000179902 -0.003560972 2 6 0.002122525 -0.000689775 0.001007008 3 6 -0.002158986 0.001154453 -0.001061909 4 6 -0.001601208 -0.002082011 0.001215218 5 1 0.000202814 0.001510507 0.000663042 6 1 -0.000997819 0.000485820 -0.000064943 7 1 0.000678075 -0.000246871 0.000120707 8 1 0.003292628 0.000137909 0.000505190 9 6 0.002836117 0.001774310 -0.001633118 10 6 -0.003796993 -0.001414863 0.002181385 11 1 -0.000199717 -0.001008309 0.000010940 12 1 0.000589183 0.000813464 -0.001396941 13 1 0.000353914 -0.001019024 0.000256763 14 1 0.000993183 0.000330069 -0.000177911 15 1 -0.001891087 0.000760499 0.001400781 16 1 0.000290153 -0.000326276 0.000534761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796993 RMS 0.001431530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003792967 RMS 0.000698856 Search for a saddle point. Step number 60 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 44 45 46 52 53 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05360 0.00001 0.00607 0.01090 0.01562 Eigenvalues --- 0.01801 0.01917 0.01955 0.02452 0.02777 Eigenvalues --- 0.03065 0.03576 0.04096 0.04255 0.04505 Eigenvalues --- 0.05428 0.05752 0.06007 0.06353 0.06871 Eigenvalues --- 0.07551 0.08068 0.10334 0.11337 0.11563 Eigenvalues --- 0.12229 0.13699 0.14862 0.34088 0.37456 Eigenvalues --- 0.38668 0.38792 0.38900 0.39899 0.40251 Eigenvalues --- 0.40478 0.41124 0.42465 0.48534 0.48942 Eigenvalues --- 0.56479 0.65512 Eigenvectors required to have negative eigenvalues: R3 R7 D1 D18 D43 1 -0.51772 -0.41579 0.26097 -0.22778 0.22496 D17 D2 D41 D39 D31 1 -0.22026 0.19086 0.14297 -0.14006 0.13124 RFO step: Lambda0=1.357661550D-05 Lambda=-3.62696295D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08654708 RMS(Int)= 0.00821079 Iteration 2 RMS(Cart)= 0.00945585 RMS(Int)= 0.00194428 Iteration 3 RMS(Cart)= 0.00007023 RMS(Int)= 0.00194311 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00194311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61451 -0.00149 0.00000 -0.00828 -0.00765 2.60686 R2 2.07560 0.00079 0.00000 0.01673 0.02045 2.09605 R3 3.99714 0.00042 0.00000 -0.03901 -0.04116 3.95599 R4 2.07849 -0.00012 0.00000 -0.00322 -0.00322 2.07526 R5 2.60707 0.00000 0.00000 0.04124 0.04076 2.64783 R6 2.07592 0.00012 0.00000 0.00330 0.00330 2.07921 R7 4.04590 -0.00089 0.00000 -0.10307 -0.10199 3.94391 R8 2.07823 0.00017 0.00000 0.00275 0.00275 2.08098 R9 2.63604 0.00039 0.00000 0.01237 0.01248 2.64852 R10 2.08353 0.00010 0.00000 -0.00329 -0.00329 2.08024 R11 2.08388 0.00005 0.00000 -0.00296 -0.00296 2.08092 R12 4.43060 0.00050 0.00000 0.05089 0.05003 4.48063 R13 2.61475 -0.00379 0.00000 -0.01791 -0.01804 2.59671 R14 2.08113 -0.00010 0.00000 -0.00420 -0.00420 2.07693 R15 2.07816 -0.00028 0.00000 -0.00097 -0.00097 2.07719 R16 2.07420 0.00011 0.00000 0.00908 0.00908 2.08328 R17 2.08021 0.00005 0.00000 0.00150 0.00150 2.08172 A1 2.11528 0.00024 0.00000 -0.00315 -0.00015 2.11514 A2 1.78474 -0.00037 0.00000 -0.04877 -0.05373 1.73101 A3 2.06817 0.00018 0.00000 0.03144 0.03120 2.09936 A4 2.02078 -0.00020 0.00000 -0.02432 -0.02602 1.99476 A5 1.76476 -0.00004 0.00000 -0.00395 -0.00001 1.76475 A6 2.09205 -0.00017 0.00000 -0.01106 -0.01078 2.08128 A7 1.72553 -0.00008 0.00000 -0.00457 -0.00390 1.72163 A8 2.11857 0.00022 0.00000 -0.00306 -0.00429 2.11428 A9 1.75768 0.00036 0.00000 0.03628 0.03679 1.79448 A10 2.01285 -0.00010 0.00000 -0.00773 -0.00885 2.00400 A11 1.54947 -0.00014 0.00000 0.02969 0.02869 1.57815 A12 2.12859 -0.00036 0.00000 -0.02054 -0.02316 2.10543 A13 2.08236 0.00025 0.00000 0.00680 0.00769 2.09005 A14 2.06232 0.00004 0.00000 0.00773 0.00839 2.07071 A15 2.13611 -0.00069 0.00000 -0.04472 -0.04740 2.08871 A16 2.07935 0.00025 0.00000 0.02071 0.01961 2.09896 A17 2.06016 0.00036 0.00000 0.01241 0.01116 2.07132 A18 1.93899 0.00022 0.00000 -0.02494 -0.02969 1.90929 A19 1.60675 -0.00045 0.00000 -0.01650 -0.01645 1.59030 A20 1.54802 0.00017 0.00000 0.02172 0.02604 1.57406 A21 1.81076 -0.00030 0.00000 -0.10689 -0.10840 1.70236 A22 1.25264 -0.00021 0.00000 0.05705 0.06338 1.31603 A23 1.99565 0.00053 0.00000 0.06487 0.05774 2.05339 A24 2.07201 0.00005 0.00000 0.03431 0.03499 2.10700 A25 2.11515 -0.00029 0.00000 -0.03385 -0.03474 2.08041 A26 2.00631 0.00028 0.00000 0.00909 0.00954 2.01585 A27 1.90719 0.00013 0.00000 0.02445 0.02047 1.92766 A28 1.60387 0.00018 0.00000 -0.00826 -0.00491 1.59896 A29 1.52878 0.00018 0.00000 0.06937 0.06849 1.59727 A30 2.11780 -0.00051 0.00000 -0.04570 -0.04659 2.07121 A31 2.08288 0.00020 0.00000 0.01570 0.01406 2.09694 A32 2.01538 0.00015 0.00000 -0.00149 -0.00266 2.01272 D1 0.69637 -0.00097 0.00000 -0.10197 -0.10199 0.59438 D2 -2.57973 -0.00163 0.00000 -0.20350 -0.20512 -2.78486 D3 -0.95887 -0.00067 0.00000 -0.12068 -0.11788 -1.07675 D4 2.04821 -0.00133 0.00000 -0.22221 -0.22101 1.82720 D5 -2.87913 -0.00046 0.00000 -0.09732 -0.09463 -2.97376 D6 0.12795 -0.00112 0.00000 -0.19885 -0.19777 -0.06981 D7 0.73419 0.00120 0.00000 0.19503 0.19508 0.92927 D8 2.86266 0.00110 0.00000 0.21814 0.21807 3.08073 D9 -1.41469 0.00139 0.00000 0.22801 0.22826 -1.18644 D10 2.87573 0.00124 0.00000 0.20957 0.20950 3.08523 D11 -1.27899 0.00114 0.00000 0.23268 0.23250 -1.04649 D12 0.72685 0.00143 0.00000 0.24255 0.24268 0.96953 D13 2.92691 0.00033 0.00000 0.03417 0.03364 2.96055 D14 -0.06100 0.00087 0.00000 0.07967 0.07969 0.01869 D15 1.04469 0.00001 0.00000 -0.00270 -0.00426 1.04043 D16 -1.94322 0.00055 0.00000 0.04280 0.04179 -1.90143 D17 -0.59603 0.00019 0.00000 -0.03453 -0.03502 -0.63105 D18 2.69925 0.00072 0.00000 0.01097 0.01103 2.71027 D19 -0.99339 -0.00022 0.00000 0.06033 0.06234 -0.93105 D20 1.17528 -0.00066 0.00000 0.01339 0.01455 1.18983 D21 -3.09339 -0.00052 0.00000 0.01331 0.01393 -3.07946 D22 -3.13750 -0.00013 0.00000 0.06240 0.06354 -3.07396 D23 -0.96883 -0.00057 0.00000 0.01547 0.01575 -0.95308 D24 1.04569 -0.00043 0.00000 0.01538 0.01513 1.06082 D25 1.12881 -0.00002 0.00000 0.06195 0.06271 1.19151 D26 -2.98571 -0.00047 0.00000 0.01501 0.01492 -2.97079 D27 -0.97119 -0.00032 0.00000 0.01493 0.01430 -0.95690 D28 -0.03395 0.00062 0.00000 0.06105 0.06053 0.02658 D29 -3.04244 0.00128 0.00000 0.16085 0.16132 -2.88112 D30 2.95565 0.00011 0.00000 0.01601 0.01497 2.97062 D31 -0.05284 0.00077 0.00000 0.11580 0.11575 0.06292 D32 0.14427 -0.00026 0.00000 -0.12674 -0.12826 0.01601 D33 -1.68330 -0.00031 0.00000 -0.10996 -0.11192 -1.79523 D34 1.86110 0.00013 0.00000 -0.01961 -0.02245 1.83865 D35 -0.34919 -0.00025 0.00000 -0.09229 -0.08906 -0.43824 D36 -2.17677 -0.00031 0.00000 -0.07551 -0.07272 -2.24949 D37 1.36764 0.00013 0.00000 0.01484 0.01675 1.38439 D38 -1.68467 0.00014 0.00000 -0.10788 -0.10555 -1.79022 D39 2.77094 0.00008 0.00000 -0.09110 -0.08921 2.68172 D40 0.03216 0.00052 0.00000 -0.00075 0.00026 0.03242 D41 1.92155 -0.00003 0.00000 -0.13401 -0.13266 1.78889 D42 0.09397 -0.00009 0.00000 -0.11723 -0.11632 -0.02235 D43 -2.64481 0.00035 0.00000 -0.02688 -0.02685 -2.67166 Item Value Threshold Converged? Maximum Force 0.003793 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.397811 0.001800 NO RMS Displacement 0.093180 0.001200 NO Predicted change in Energy=-3.120869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079893 0.089326 1.876696 2 6 0 -1.765877 2.356769 0.266652 3 6 0 -1.710719 1.070840 -0.287088 4 6 0 -1.852603 -0.062886 0.524600 5 1 0 -2.680700 0.936355 2.266378 6 1 0 -1.482931 3.221245 -0.352397 7 1 0 -1.369593 0.937267 -1.325157 8 1 0 -1.561305 -1.043838 0.117825 9 6 0 -0.318592 1.092190 2.400606 10 6 0 -0.164642 2.194972 1.595391 11 1 0 -0.662663 1.198765 3.438968 12 1 0 0.265422 0.185974 2.186257 13 1 0 0.559569 2.147054 0.765593 14 1 0 -0.356724 3.203227 1.995440 15 1 0 -2.036101 -0.779533 2.546898 16 1 0 -2.445671 2.588658 1.101374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.798597 0.000000 3 C 2.404500 1.401173 0.000000 4 C 1.379490 2.434911 1.401536 0.000000 5 H 1.109180 2.617896 2.734801 2.172100 0.000000 6 H 3.890262 1.100272 2.163422 3.419254 3.676051 7 H 3.387535 2.169305 1.100816 2.157593 3.823366 8 H 2.155603 3.410004 2.158273 1.101175 3.128976 9 C 2.093417 2.871855 3.026908 2.684546 2.371045 10 C 2.860256 2.087026 2.682863 3.015581 2.892212 11 H 2.383294 3.552695 3.872762 3.391351 2.348681 12 H 2.367629 3.538842 3.287181 2.703528 3.041238 13 H 3.526408 2.387597 2.724075 3.280318 3.770609 14 H 3.560870 2.385563 3.404455 3.881820 3.257757 15 H 1.098182 3.887021 3.400181 2.153356 1.854311 16 H 2.642268 1.101206 2.184434 2.777604 2.035332 6 7 8 9 10 6 H 0.000000 7 H 2.485088 0.000000 8 H 4.291641 2.458400 0.000000 9 C 3.669820 3.874263 3.364229 0.000000 10 C 2.566126 3.400490 3.824102 1.374118 0.000000 11 H 4.374667 4.823383 4.106923 1.099063 2.153887 12 H 4.326011 3.945598 3.021222 1.099202 2.137790 13 H 2.564291 3.091357 3.885808 2.134754 1.102425 14 H 2.604036 4.145702 4.797293 2.149905 1.101596 15 H 4.971733 4.287709 2.489114 2.544520 3.640797 16 H 1.854855 3.126194 3.865812 2.907212 2.366883 11 12 13 14 15 11 H 0.000000 12 H 1.859132 0.000000 13 H 3.088696 2.439394 0.000000 14 H 2.489024 3.086631 1.862154 0.000000 15 H 2.568226 2.521760 4.298309 4.357383 0.000000 16 H 3.251963 3.781518 3.056015 2.353880 3.688088 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 -0.353263 -1.395321 0.530082 2 6 0 -0.384329 1.403092 0.522025 3 6 0 -1.264455 0.673830 -0.288432 4 6 0 -1.235424 -0.727396 -0.293727 5 1 0 -0.084498 -0.994766 1.528881 6 1 0 -0.304844 2.491946 0.385361 7 1 0 -1.851538 1.192380 -1.061889 8 1 0 -1.750744 -1.263559 -1.105861 9 6 0 1.448136 -0.668778 -0.250618 10 6 0 1.418126 0.704937 -0.265002 11 1 0 2.022751 -1.209866 0.514222 12 1 0 1.269103 -1.218869 -1.185279 13 1 0 1.235523 1.220011 -1.222445 14 1 0 1.997539 1.278732 0.475643 15 1 0 -0.208319 -2.478701 0.423858 16 1 0 -0.097715 1.040510 1.521545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4012951 3.9148241 2.5031540 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 142.5827642623 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.003669 -0.000292 0.012770 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112505706247 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.000397923 0.004726183 0.013378865 2 6 0.004752022 -0.013841496 -0.002917014 3 6 -0.000875395 0.004023855 0.009123677 4 6 0.005000311 0.011379450 -0.012878776 5 1 0.001284535 -0.004738329 -0.001931121 6 1 0.000115394 -0.000947665 0.000894866 7 1 -0.000742701 0.000742547 0.000232565 8 1 -0.003197669 -0.000330016 -0.000672126 9 6 -0.008436394 -0.017807110 0.007659955 10 6 -0.000201344 0.016582958 -0.014738331 11 1 0.000576213 0.000589899 0.001133370 12 1 0.002301946 -0.001032355 0.001804657 13 1 0.000129633 0.001832234 0.000382555 14 1 0.000095023 -0.000267896 -0.000377632 15 1 -0.000121991 -0.000837528 0.000202443 16 1 -0.000281659 -0.000074731 -0.001297954 ------------------------------------------------------------------- Cartesian Forces: Max 0.017807110 RMS 0.006196876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019618799 RMS 0.003110224 Search for a saddle point. Step number 61 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 47 51 52 53 54 55 57 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07181 0.00166 0.00821 0.01277 0.01626 Eigenvalues --- 0.01788 0.01869 0.01991 0.02338 0.02715 Eigenvalues --- 0.03087 0.03549 0.04090 0.04195 0.04504 Eigenvalues --- 0.05437 0.05780 0.05976 0.06284 0.06654 Eigenvalues --- 0.07464 0.08194 0.10113 0.10707 0.11491 Eigenvalues --- 0.12244 0.13358 0.15170 0.33794 0.37461 Eigenvalues --- 0.38672 0.38893 0.39143 0.39875 0.40223 Eigenvalues --- 0.40574 0.41122 0.42483 0.48530 0.50186 Eigenvalues --- 0.56348 0.65225 Eigenvectors required to have negative eigenvalues: R3 R7 D18 D17 D1 1 0.50812 0.45072 0.23818 0.22874 -0.21282 D43 D39 D31 D29 R13 1 -0.20475 0.15770 -0.15730 -0.15446 -0.13872 RFO step: Lambda0=8.078756561D-04 Lambda=-2.44733571D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02837969 RMS(Int)= 0.00058476 Iteration 2 RMS(Cart)= 0.00056138 RMS(Int)= 0.00017718 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60686 0.00925 0.00000 0.00362 0.00373 2.61059 R2 2.09605 -0.00548 0.00000 -0.01643 -0.01619 2.07985 R3 3.95599 -0.00333 0.00000 0.05923 0.05917 4.01516 R4 2.07526 0.00078 0.00000 0.00125 0.00125 2.07651 R5 2.64783 -0.01279 0.00000 -0.03576 -0.03590 2.61193 R6 2.07921 -0.00122 0.00000 -0.00228 -0.00228 2.07693 R7 3.94391 -0.00440 0.00000 0.04773 0.04767 3.99158 R8 2.08098 -0.00083 0.00000 -0.00105 -0.00105 2.07992 R9 2.64852 -0.00774 0.00000 -0.00817 -0.00819 2.64032 R10 2.08024 -0.00054 0.00000 0.00185 0.00185 2.08209 R11 2.08092 -0.00030 0.00000 0.00119 0.00119 2.08211 R12 4.48063 -0.00018 0.00000 -0.00658 -0.00657 4.47405 R13 2.59671 0.01962 0.00000 0.02093 0.02095 2.61766 R14 2.07693 0.00095 0.00000 0.00167 0.00167 2.07860 R15 2.07719 0.00172 0.00000 0.00090 0.00090 2.07809 R16 2.08328 -0.00028 0.00000 -0.00476 -0.00476 2.07852 R17 2.08172 -0.00040 0.00000 -0.00246 -0.00246 2.07926 A1 2.11514 -0.00134 0.00000 0.00144 0.00162 2.11676 A2 1.73101 -0.00179 0.00000 0.00126 0.00108 1.73210 A3 2.09936 0.00191 0.00000 -0.00373 -0.00389 2.09547 A4 1.99476 -0.00122 0.00000 0.00761 0.00757 2.00233 A5 1.76475 0.00044 0.00000 0.01314 0.01325 1.77800 A6 2.08128 -0.00020 0.00000 0.01111 0.01112 2.09240 A7 1.72163 0.00292 0.00000 0.01314 0.01331 1.73494 A8 2.11428 -0.00047 0.00000 0.00188 0.00184 2.11612 A9 1.79448 -0.00203 0.00000 -0.02051 -0.02048 1.77400 A10 2.00400 0.00014 0.00000 -0.00086 -0.00131 2.00269 A11 1.57815 0.00017 0.00000 -0.02291 -0.02314 1.55501 A12 2.10543 0.00170 0.00000 0.00788 0.00779 2.11322 A13 2.09005 -0.00144 0.00000 -0.00140 -0.00141 2.08864 A14 2.07071 -0.00007 0.00000 -0.00322 -0.00330 2.06741 A15 2.08871 0.00251 0.00000 0.02458 0.02432 2.11303 A16 2.09896 -0.00095 0.00000 -0.00907 -0.00970 2.08925 A17 2.07132 -0.00115 0.00000 -0.00394 -0.00451 2.06681 A18 1.90929 -0.00237 0.00000 0.00686 0.00671 1.91600 A19 1.59030 0.00014 0.00000 -0.01140 -0.01139 1.57891 A20 1.57406 0.00270 0.00000 0.00092 0.00098 1.57505 A21 1.70236 -0.00057 0.00000 0.01904 0.01901 1.72137 A22 1.31603 0.00035 0.00000 -0.02452 -0.02428 1.29175 A23 2.05339 0.00118 0.00000 -0.00620 -0.00675 2.04664 A24 2.10700 0.00137 0.00000 -0.00873 -0.00879 2.09821 A25 2.08041 -0.00092 0.00000 0.01306 0.01305 2.09346 A26 2.01585 -0.00062 0.00000 -0.00316 -0.00312 2.01273 A27 1.92766 -0.00222 0.00000 -0.00924 -0.00938 1.91828 A28 1.59896 -0.00019 0.00000 -0.00877 -0.00839 1.59057 A29 1.59727 0.00189 0.00000 -0.01868 -0.01882 1.57845 A30 2.07121 0.00105 0.00000 0.02087 0.02070 2.09192 A31 2.09694 0.00000 0.00000 -0.00157 -0.00186 2.09507 A32 2.01272 -0.00082 0.00000 -0.00244 -0.00273 2.00998 D1 0.59438 0.00083 0.00000 -0.00231 -0.00233 0.59205 D2 -2.78486 0.00264 0.00000 0.05309 0.05291 -2.73194 D3 -1.07675 -0.00118 0.00000 0.02952 0.02962 -1.04713 D4 1.82720 0.00063 0.00000 0.08492 0.08486 1.91206 D5 -2.97376 -0.00121 0.00000 0.01408 0.01424 -2.95953 D6 -0.06981 0.00060 0.00000 0.06948 0.06948 -0.00034 D7 0.92927 -0.00324 0.00000 -0.03104 -0.03079 0.89847 D8 3.08073 -0.00229 0.00000 -0.04376 -0.04364 3.03709 D9 -1.18644 -0.00284 0.00000 -0.04704 -0.04687 -1.23331 D10 3.08523 -0.00167 0.00000 -0.03035 -0.03022 3.05501 D11 -1.04649 -0.00071 0.00000 -0.04306 -0.04307 -1.08956 D12 0.96953 -0.00127 0.00000 -0.04635 -0.04630 0.92323 D13 2.96055 0.00099 0.00000 -0.00639 -0.00642 2.95413 D14 0.01869 -0.00007 0.00000 -0.02490 -0.02493 -0.00624 D15 1.04043 0.00160 0.00000 0.00567 0.00542 1.04585 D16 -1.90143 0.00055 0.00000 -0.01284 -0.01309 -1.91452 D17 -0.63105 -0.00032 0.00000 0.02429 0.02424 -0.60682 D18 2.71027 -0.00137 0.00000 0.00578 0.00573 2.71600 D19 -0.93105 0.00017 0.00000 0.01343 0.01351 -0.91753 D20 1.18983 0.00065 0.00000 0.02997 0.03003 1.21986 D21 -3.07946 -0.00010 0.00000 0.02634 0.02639 -3.05307 D22 -3.07396 -0.00003 0.00000 0.00335 0.00351 -3.07045 D23 -0.95308 0.00045 0.00000 0.01988 0.02002 -0.93305 D24 1.06082 -0.00030 0.00000 0.01625 0.01638 1.07720 D25 1.19151 0.00002 0.00000 0.01250 0.01237 1.20388 D26 -2.97079 0.00050 0.00000 0.02903 0.02888 -2.94191 D27 -0.95690 -0.00025 0.00000 0.02540 0.02525 -0.93165 D28 0.02658 0.00022 0.00000 -0.01827 -0.01841 0.00817 D29 -2.88112 -0.00159 0.00000 -0.07201 -0.07218 -2.95330 D30 2.97062 0.00110 0.00000 0.00023 0.00007 2.97069 D31 0.06292 -0.00070 0.00000 -0.05352 -0.05370 0.00921 D32 0.01601 -0.00215 0.00000 -0.00417 -0.00414 0.01187 D33 -1.79523 -0.00100 0.00000 0.00204 0.00200 -1.79322 D34 1.83865 -0.00128 0.00000 -0.03523 -0.03536 1.80329 D35 -0.43824 -0.00129 0.00000 -0.00760 -0.00733 -0.44558 D36 -2.24949 -0.00014 0.00000 -0.00139 -0.00119 -2.25067 D37 1.38439 -0.00042 0.00000 -0.03866 -0.03855 1.34584 D38 -1.79022 -0.00137 0.00000 0.00991 0.01007 -1.78015 D39 2.68172 -0.00022 0.00000 0.01612 0.01621 2.69794 D40 0.03242 -0.00050 0.00000 -0.02114 -0.02115 0.01126 D41 1.78889 -0.00077 0.00000 0.00757 0.00779 1.79668 D42 -0.02235 0.00038 0.00000 0.01377 0.01394 -0.00841 D43 -2.67166 0.00010 0.00000 -0.02349 -0.02343 -2.69509 Item Value Threshold Converged? Maximum Force 0.019619 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.154498 0.001800 NO RMS Displacement 0.028418 0.001200 NO Predicted change in Energy=-8.707590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081605 0.067066 1.880021 2 6 0 -1.759730 2.347333 0.246122 3 6 0 -1.711747 1.073667 -0.288555 4 6 0 -1.866320 -0.054651 0.520872 5 1 0 -2.661315 0.906091 2.293924 6 1 0 -1.462746 3.210039 -0.366642 7 1 0 -1.380990 0.931398 -1.329856 8 1 0 -1.643061 -1.043770 0.089861 9 6 0 -0.305018 1.102151 2.415567 10 6 0 -0.146729 2.212948 1.603246 11 1 0 -0.672235 1.217631 3.445954 12 1 0 0.286441 0.194670 2.225989 13 1 0 0.576492 2.187025 0.774951 14 1 0 -0.378289 3.216310 1.990923 15 1 0 -2.030388 -0.819625 2.527021 16 1 0 -2.425783 2.588100 1.088636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823624 0.000000 3 C 2.419249 1.382176 0.000000 4 C 1.381466 2.419996 1.397200 0.000000 5 H 1.100610 2.661490 2.756621 2.167661 0.000000 6 H 3.912642 1.099063 2.152252 3.407163 3.717977 7 H 3.397241 2.152214 1.101793 2.152449 3.843391 8 H 2.151965 3.396706 2.152081 1.101804 3.113951 9 C 2.124729 2.893640 3.048274 2.713987 2.367566 10 C 2.902613 2.112253 2.706687 3.044755 2.916857 11 H 2.400472 3.563396 3.879158 3.405972 2.319626 12 H 2.396584 3.569404 3.329913 2.757529 3.033149 13 H 3.575036 2.400685 2.758015 3.325207 3.798876 14 H 3.582084 2.389107 3.400743 3.882587 3.262075 15 H 1.098841 3.912210 3.407867 2.153308 1.852160 16 H 2.664651 1.100648 2.167951 2.760342 2.082631 6 7 8 9 10 6 H 0.000000 7 H 2.475211 0.000000 8 H 4.282032 2.446542 0.000000 9 C 3.677528 3.900650 3.435731 0.000000 10 C 2.570320 3.430577 3.890445 1.385205 0.000000 11 H 4.373841 4.836592 4.161707 1.099946 2.159256 12 H 4.344403 3.995889 3.133649 1.099675 2.156129 13 H 2.551133 3.136646 3.979171 2.155373 1.099905 14 H 2.595034 4.153771 4.833423 2.157628 1.100295 15 H 4.993365 4.285243 2.477905 2.585063 3.687552 16 H 1.852588 3.112131 3.847166 2.909714 2.366358 11 12 13 14 15 11 H 0.000000 12 H 1.858446 0.000000 13 H 3.103756 2.481758 0.000000 14 H 2.489626 3.102810 1.857316 0.000000 15 H 2.615230 2.546981 4.348048 4.393815 0.000000 16 H 3.241923 3.791865 3.045146 2.324006 3.719930 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 -0.419309 -1.405625 0.511981 2 6 0 -0.348288 1.417102 0.516019 3 6 0 -1.238357 0.726706 -0.284942 4 6 0 -1.270089 -0.670123 -0.290303 5 1 0 -0.114125 -1.042626 1.505176 6 1 0 -0.214459 2.499401 0.379417 7 1 0 -1.813766 1.267815 -1.053093 8 1 0 -1.862401 -1.178198 -1.068118 9 6 0 1.443080 -0.722637 -0.249272 10 6 0 1.467404 0.662340 -0.255480 11 1 0 1.977904 -1.282224 0.532205 12 1 0 1.267634 -1.272790 -1.185133 13 1 0 1.318938 1.208400 -1.198649 14 1 0 2.031543 1.206775 0.516522 15 1 0 -0.335020 -2.492506 0.374003 16 1 0 -0.062898 1.039370 1.509647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796566 3.8588491 2.4571295 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 142.2198907335 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.003725 0.002274 0.019002 Ang= -2.23 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) = 0.111681323818 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 0.000228443 0.000066672 0.000796849 2 6 0.000206116 0.000499690 -0.000179585 3 6 0.000280700 -0.000242135 -0.000236964 4 6 0.000167277 -0.000044165 -0.000127232 5 1 -0.000327439 -0.000135227 0.000037175 6 1 -0.000015972 0.000058980 0.000074980 7 1 -0.000023754 0.000015000 0.000014435 8 1 -0.000376262 -0.000058008 -0.000044119 9 6 -0.000216828 0.001054464 -0.001960450 10 6 -0.000025625 -0.001645072 0.001429777 11 1 -0.000075636 0.000204601 -0.000258370 12 1 0.000310802 0.000239177 0.000229981 13 1 -0.000066583 -0.000055330 0.000063262 14 1 -0.000180037 -0.000174115 0.000122155 15 1 0.000245682 0.000083341 0.000009213 16 1 -0.000130883 0.000132128 0.000028892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960450 RMS 0.000495948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193184 RMS 0.000275958 Search for a saddle point. Step number 62 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 47 51 52 53 54 55 57 58 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.06350 0.00109 0.00740 0.01110 0.01595 Eigenvalues --- 0.01803 0.01902 0.02000 0.02352 0.02721 Eigenvalues --- 0.03090 0.03554 0.03988 0.04178 0.04507 Eigenvalues --- 0.05413 0.05776 0.05946 0.06295 0.06649 Eigenvalues --- 0.07494 0.08198 0.10251 0.10711 0.11532 Eigenvalues --- 0.12302 0.13402 0.15055 0.33907 0.37464 Eigenvalues --- 0.38674 0.38894 0.39458 0.39928 0.40232 Eigenvalues --- 0.40689 0.41134 0.42485 0.48686 0.52389 Eigenvalues --- 0.56611 0.65347 Eigenvectors required to have negative eigenvalues: R3 R7 D1 D43 D17 1 0.54251 0.43084 -0.23223 -0.21523 0.21076 D18 D39 D2 D29 D31 1 0.20846 0.15168 -0.14722 -0.14439 -0.13627 RFO step: Lambda0=5.921690011D-07 Lambda=-1.05095882D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01769849 RMS(Int)= 0.00018348 Iteration 2 RMS(Cart)= 0.00021334 RMS(Int)= 0.00005476 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00035 0.00000 0.00113 0.00114 2.61173 R2 2.07985 -0.00002 0.00000 0.00026 0.00028 2.08013 R3 4.01516 -0.00033 0.00000 -0.01152 -0.01150 4.00366 R4 2.07651 -0.00005 0.00000 -0.00029 -0.00029 2.07622 R5 2.61193 0.00040 0.00000 -0.00178 -0.00177 2.61016 R6 2.07693 0.00000 0.00000 -0.00024 -0.00024 2.07669 R7 3.99158 -0.00002 0.00000 0.01955 0.01953 4.01111 R8 2.07992 0.00013 0.00000 0.00025 0.00025 2.08018 R9 2.64032 0.00029 0.00000 -0.00013 -0.00011 2.64022 R10 2.08209 -0.00002 0.00000 0.00045 0.00045 2.08253 R11 2.08211 -0.00001 0.00000 0.00016 0.00016 2.08226 R12 4.47405 0.00010 0.00000 0.00143 0.00140 4.47545 R13 2.61766 -0.00219 0.00000 -0.01043 -0.01046 2.60720 R14 2.07860 -0.00020 0.00000 0.00100 0.00100 2.07960 R15 2.07809 -0.00007 0.00000 -0.00039 -0.00039 2.07770 R16 2.07852 -0.00009 0.00000 -0.00089 -0.00089 2.07763 R17 2.07926 -0.00008 0.00000 0.00016 0.00016 2.07942 A1 2.11676 -0.00009 0.00000 -0.00227 -0.00224 2.11452 A2 1.73210 -0.00027 0.00000 0.00157 0.00153 1.73362 A3 2.09547 0.00007 0.00000 0.00082 0.00083 2.09630 A4 2.00233 0.00002 0.00000 0.00083 0.00080 2.00313 A5 1.77800 0.00007 0.00000 -0.00629 -0.00623 1.77177 A6 2.09240 0.00012 0.00000 0.00027 0.00028 2.09268 A7 1.73494 -0.00032 0.00000 0.00303 0.00286 1.73780 A8 2.11612 -0.00001 0.00000 0.00163 0.00165 2.11777 A9 1.77400 0.00020 0.00000 -0.00181 -0.00171 1.77229 A10 2.00269 -0.00008 0.00000 0.00040 0.00037 2.00306 A11 1.55501 0.00005 0.00000 -0.00726 -0.00724 1.54778 A12 2.11322 -0.00011 0.00000 0.00569 0.00566 2.11888 A13 2.08864 0.00006 0.00000 -0.00179 -0.00179 2.08685 A14 2.06741 0.00004 0.00000 -0.00277 -0.00277 2.06463 A15 2.11303 0.00001 0.00000 0.00412 0.00408 2.11711 A16 2.08925 -0.00003 0.00000 -0.00195 -0.00195 2.08731 A17 2.06681 0.00001 0.00000 -0.00060 -0.00062 2.06620 A18 1.91600 0.00036 0.00000 0.00501 0.00481 1.92081 A19 1.57891 -0.00016 0.00000 -0.01240 -0.01239 1.56652 A20 1.57505 0.00009 0.00000 0.01782 0.01783 1.59287 A21 1.72137 0.00025 0.00000 -0.00376 -0.00388 1.71749 A22 1.29175 -0.00016 0.00000 -0.00912 -0.00911 1.28264 A23 2.04664 0.00008 0.00000 0.01836 0.01835 2.06499 A24 2.09821 -0.00024 0.00000 -0.00887 -0.00885 2.08937 A25 2.09346 0.00001 0.00000 0.00463 0.00450 2.09796 A26 2.01273 0.00011 0.00000 -0.00007 -0.00003 2.01270 A27 1.91828 0.00038 0.00000 0.00302 0.00279 1.92108 A28 1.59057 -0.00016 0.00000 -0.01051 -0.01042 1.58015 A29 1.57845 -0.00016 0.00000 -0.00444 -0.00432 1.57413 A30 2.09192 -0.00002 0.00000 0.00609 0.00610 2.09802 A31 2.09507 -0.00013 0.00000 -0.00409 -0.00410 2.09097 A32 2.00998 0.00012 0.00000 0.00319 0.00312 2.01310 D1 0.59205 0.00027 0.00000 0.01640 0.01644 0.60849 D2 -2.73194 0.00021 0.00000 0.02640 0.02640 -2.70554 D3 -1.04713 0.00020 0.00000 0.00857 0.00866 -1.03847 D4 1.91206 0.00015 0.00000 0.01857 0.01862 1.93068 D5 -2.95953 0.00028 0.00000 0.01485 0.01489 -2.94464 D6 -0.00034 0.00022 0.00000 0.02485 0.02485 0.02452 D7 0.89847 0.00012 0.00000 0.01875 0.01877 0.91724 D8 3.03709 -0.00012 0.00000 0.00493 0.00493 3.04201 D9 -1.23331 -0.00001 0.00000 0.00494 0.00485 -1.22846 D10 3.05501 0.00012 0.00000 0.01809 0.01813 3.07314 D11 -1.08956 -0.00012 0.00000 0.00427 0.00429 -1.08527 D12 0.92323 -0.00001 0.00000 0.00429 0.00422 0.92744 D13 2.95413 -0.00014 0.00000 -0.01018 -0.01025 2.94388 D14 -0.00624 -0.00008 0.00000 -0.01717 -0.01719 -0.02343 D15 1.04585 -0.00022 0.00000 -0.01011 -0.01019 1.03565 D16 -1.91452 -0.00016 0.00000 -0.01711 -0.01714 -1.93166 D17 -0.60682 -0.00008 0.00000 -0.00371 -0.00372 -0.61054 D18 2.71600 -0.00002 0.00000 -0.01070 -0.01066 2.70533 D19 -0.91753 0.00002 0.00000 0.03671 0.03669 -0.88084 D20 1.21986 0.00002 0.00000 0.03949 0.03947 1.25933 D21 -3.05307 0.00014 0.00000 0.04237 0.04237 -3.01070 D22 -3.07045 -0.00006 0.00000 0.03594 0.03594 -3.03451 D23 -0.93305 -0.00006 0.00000 0.03872 0.03872 -0.89434 D24 1.07720 0.00006 0.00000 0.04161 0.04162 1.11883 D25 1.20388 0.00000 0.00000 0.03728 0.03726 1.24114 D26 -2.94191 0.00000 0.00000 0.04006 0.04004 -2.90187 D27 -0.93165 0.00012 0.00000 0.04294 0.04294 -0.88871 D28 0.00817 -0.00009 0.00000 -0.01262 -0.01259 -0.00442 D29 -2.95330 -0.00003 0.00000 -0.02235 -0.02229 -2.97560 D30 2.97069 -0.00015 0.00000 -0.00562 -0.00564 2.96505 D31 0.00921 -0.00009 0.00000 -0.01535 -0.01535 -0.00613 D32 0.01187 -0.00011 0.00000 -0.03324 -0.03331 -0.02144 D33 -1.79322 -0.00015 0.00000 -0.02514 -0.02517 -1.81839 D34 1.80329 -0.00011 0.00000 -0.03884 -0.03892 1.76436 D35 -0.44558 -0.00008 0.00000 -0.02938 -0.02936 -0.47494 D36 -2.25067 -0.00012 0.00000 -0.02128 -0.02122 -2.27189 D37 1.34584 -0.00008 0.00000 -0.03498 -0.03497 1.31087 D38 -1.78015 -0.00003 0.00000 -0.01657 -0.01658 -1.79673 D39 2.69794 -0.00007 0.00000 -0.00847 -0.00844 2.68950 D40 0.01126 -0.00004 0.00000 -0.02217 -0.02219 -0.01093 D41 1.79668 0.00025 0.00000 -0.00525 -0.00528 1.79140 D42 -0.00841 0.00021 0.00000 0.00285 0.00287 -0.00555 D43 -2.69509 0.00024 0.00000 -0.01086 -0.01089 -2.70598 Item Value Threshold Converged? Maximum Force 0.002193 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.061865 0.001800 NO RMS Displacement 0.017692 0.001200 NO Predicted change in Energy=-5.390624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077435 0.068859 1.885789 2 6 0 -1.753399 2.348504 0.232049 3 6 0 -1.712209 1.070230 -0.289622 4 6 0 -1.874343 -0.053763 0.524235 5 1 0 -2.657253 0.906934 2.301853 6 1 0 -1.440929 3.202399 -0.385108 7 1 0 -1.386319 0.918257 -1.331336 8 1 0 -1.675799 -1.047244 0.090958 9 6 0 -0.298785 1.095059 2.407302 10 6 0 -0.150372 2.216193 1.617031 11 1 0 -0.667310 1.199809 3.438936 12 1 0 0.305215 0.197212 2.212651 13 1 0 0.576309 2.219170 0.791997 14 1 0 -0.410868 3.206927 2.018803 15 1 0 -2.017970 -0.816354 2.533843 16 1 0 -2.421555 2.604191 1.068656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834897 0.000000 3 C 2.422509 1.381240 0.000000 4 C 1.382068 2.422991 1.397143 0.000000 5 H 1.100758 2.679396 2.763244 2.166982 0.000000 6 H 3.921886 1.098935 2.151478 3.408423 3.737427 7 H 3.398384 2.150471 1.102029 2.150845 3.849086 8 H 2.151375 3.399564 2.151712 1.101887 3.109682 9 C 2.118645 2.901508 3.044960 2.710741 2.368307 10 C 2.897731 2.122587 2.718068 3.052700 2.909912 11 H 2.383226 3.575362 3.874371 3.394680 2.310542 12 H 2.408388 3.576134 3.330695 2.768431 3.047602 13 H 3.586444 2.399544 2.779799 3.353150 3.802308 14 H 3.555645 2.394112 3.404085 3.873964 3.227434 15 H 1.098686 3.922318 3.409493 2.154228 1.852626 16 H 2.685895 1.100781 2.168209 2.767770 2.111162 6 7 8 9 10 6 H 0.000000 7 H 2.472981 0.000000 8 H 4.282672 2.443342 0.000000 9 C 3.680071 3.897615 3.442540 0.000000 10 C 2.578119 3.450373 3.912269 1.379672 0.000000 11 H 4.385449 4.832364 4.156351 1.100477 2.149325 12 H 4.339184 3.992623 3.158269 1.099471 2.153743 13 H 2.534081 3.170620 4.029008 2.153747 1.099434 14 H 2.615308 4.172883 4.838865 2.150228 1.100379 15 H 5.000362 4.283394 2.477514 2.573928 3.677608 16 H 1.852812 3.110313 3.852924 2.928413 2.368445 11 12 13 14 15 11 H 0.000000 12 H 1.858704 0.000000 13 H 3.097090 2.485973 0.000000 14 H 2.472057 3.099797 1.858827 0.000000 15 H 2.590055 2.554930 4.356457 4.362893 0.000000 16 H 3.266174 3.812813 3.035123 2.304112 3.742964 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 -0.382058 -1.415362 0.512808 2 6 0 -0.384626 1.419524 0.505295 3 6 0 -1.256150 0.697750 -0.286736 4 6 0 -1.257333 -0.699384 -0.281788 5 1 0 -0.084185 -1.047515 1.506603 6 1 0 -0.271717 2.501604 0.350338 7 1 0 -1.849937 1.217905 -1.055712 8 1 0 -1.856117 -1.225394 -1.042659 9 6 0 1.453303 -0.691457 -0.259249 10 6 0 1.461571 0.688110 -0.244350 11 1 0 1.995316 -1.248598 0.519766 12 1 0 1.298062 -1.233505 -1.203135 13 1 0 1.318174 1.252250 -1.177055 14 1 0 2.000977 1.223247 0.551579 15 1 0 -0.268107 -2.498720 0.369765 16 1 0 -0.090708 1.063637 1.504633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757245 3.8549398 2.4485635 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 142.1722131247 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000653 -0.000013 -0.010822 Ang= 1.24 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) = 0.111691729723 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 -0.000215186 0.000193927 -0.001000709 2 6 -0.000430394 0.000035913 -0.000087443 3 6 -0.000191347 0.000299448 -0.000507463 4 6 -0.000556530 -0.000588456 0.000938809 5 1 0.000127909 0.000146764 0.000037390 6 1 -0.000135101 0.000108694 0.000046465 7 1 0.000254075 -0.000015780 0.000050381 8 1 0.000422112 0.000037754 0.000044873 9 6 0.000021846 -0.001805079 0.002387491 10 6 0.000634749 0.002337838 -0.001589794 11 1 0.000072620 -0.000386616 0.000279359 12 1 -0.000169249 -0.000150570 -0.000148909 13 1 0.000014777 -0.000022505 -0.000155114 14 1 0.000128911 0.000221242 -0.000282197 15 1 -0.000147042 -0.000172290 -0.000110895 16 1 0.000167849 -0.000240285 0.000097757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387491 RMS 0.000669441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003141916 RMS 0.000371303 Search for a saddle point. Step number 63 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 47 50 51 53 54 55 57 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.06138 0.00134 0.01081 0.01235 0.01534 Eigenvalues --- 0.01805 0.01900 0.01967 0.02323 0.02722 Eigenvalues --- 0.03098 0.03557 0.03937 0.04182 0.04565 Eigenvalues --- 0.05430 0.05773 0.05968 0.06303 0.06650 Eigenvalues --- 0.07521 0.08183 0.10269 0.10630 0.11549 Eigenvalues --- 0.12339 0.13320 0.14984 0.33884 0.37464 Eigenvalues --- 0.38676 0.38897 0.39474 0.39954 0.40227 Eigenvalues --- 0.40725 0.41138 0.42484 0.48778 0.52846 Eigenvalues --- 0.56651 0.65429 Eigenvectors required to have negative eigenvalues: R3 R7 D1 D43 D17 1 -0.54353 -0.43231 0.22281 0.21272 -0.20612 D18 D39 D29 D4 A23 1 -0.19929 -0.15768 0.14688 -0.13643 0.13543 RFO step: Lambda0=7.226407828D-07 Lambda=-7.51643561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01171890 RMS(Int)= 0.00007955 Iteration 2 RMS(Cart)= 0.00009371 RMS(Int)= 0.00002337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61173 -0.00061 0.00000 -0.00040 -0.00039 2.61134 R2 2.08013 0.00007 0.00000 -0.00015 -0.00014 2.07999 R3 4.00366 0.00032 0.00000 0.00109 0.00110 4.00476 R4 2.07622 0.00007 0.00000 0.00035 0.00035 2.07657 R5 2.61016 0.00011 0.00000 0.00066 0.00066 2.61083 R6 2.07669 0.00002 0.00000 -0.00016 -0.00016 2.07652 R7 4.01111 0.00031 0.00000 -0.00521 -0.00522 4.00589 R8 2.08018 -0.00008 0.00000 0.00001 0.00001 2.08018 R9 2.64022 0.00051 0.00000 0.00072 0.00073 2.64095 R10 2.08253 0.00003 0.00000 -0.00037 -0.00037 2.08216 R11 2.08226 0.00002 0.00000 -0.00010 -0.00010 2.08217 R12 4.47545 0.00004 0.00000 0.00222 0.00221 4.47766 R13 2.60720 0.00314 0.00000 0.00587 0.00586 2.61306 R14 2.07960 0.00020 0.00000 -0.00055 -0.00055 2.07905 R15 2.07770 0.00006 0.00000 0.00031 0.00031 2.07801 R16 2.07763 0.00013 0.00000 0.00039 0.00039 2.07802 R17 2.07942 0.00007 0.00000 -0.00036 -0.00036 2.07905 A1 2.11452 0.00020 0.00000 0.00170 0.00172 2.11623 A2 1.73362 0.00029 0.00000 0.00027 0.00025 1.73387 A3 2.09630 -0.00021 0.00000 -0.00180 -0.00180 2.09451 A4 2.00313 0.00000 0.00000 -0.00077 -0.00079 2.00234 A5 1.77177 -0.00011 0.00000 0.00145 0.00148 1.77325 A6 2.09268 0.00002 0.00000 0.00212 0.00213 2.09481 A7 1.73780 0.00018 0.00000 -0.00440 -0.00447 1.73333 A8 2.11777 -0.00005 0.00000 -0.00175 -0.00174 2.11603 A9 1.77229 -0.00017 0.00000 0.00168 0.00173 1.77402 A10 2.00306 0.00003 0.00000 -0.00044 -0.00045 2.00261 A11 1.54778 -0.00003 0.00000 0.00293 0.00294 1.55071 A12 2.11888 0.00001 0.00000 -0.00379 -0.00381 2.11508 A13 2.08685 -0.00002 0.00000 0.00128 0.00128 2.08813 A14 2.06463 0.00002 0.00000 0.00168 0.00168 2.06632 A15 2.11711 0.00014 0.00000 -0.00166 -0.00168 2.11543 A16 2.08731 -0.00006 0.00000 0.00076 0.00075 2.08806 A17 2.06620 -0.00008 0.00000 -0.00019 -0.00020 2.06600 A18 1.92081 -0.00037 0.00000 -0.00180 -0.00188 1.91893 A19 1.56652 0.00010 0.00000 0.00708 0.00708 1.57360 A20 1.59287 0.00000 0.00000 -0.00677 -0.00675 1.58612 A21 1.71749 -0.00022 0.00000 0.00494 0.00489 1.72238 A22 1.28264 0.00012 0.00000 0.00376 0.00377 1.28641 A23 2.06499 0.00000 0.00000 -0.00791 -0.00790 2.05709 A24 2.08937 0.00037 0.00000 0.00496 0.00497 2.09433 A25 2.09796 -0.00007 0.00000 -0.00349 -0.00351 2.09445 A26 2.01270 -0.00019 0.00000 -0.00079 -0.00078 2.01192 A27 1.92108 -0.00037 0.00000 -0.00204 -0.00216 1.91892 A28 1.58015 0.00015 0.00000 0.00556 0.00561 1.58577 A29 1.57413 0.00006 0.00000 -0.00108 -0.00103 1.57310 A30 2.09802 0.00002 0.00000 -0.00350 -0.00349 2.09453 A31 2.09097 0.00019 0.00000 0.00361 0.00361 2.09458 A32 2.01310 -0.00015 0.00000 -0.00114 -0.00115 2.01196 D1 0.60849 -0.00020 0.00000 -0.00307 -0.00306 0.60544 D2 -2.70554 -0.00021 0.00000 -0.01057 -0.01057 -2.71611 D3 -1.03847 -0.00024 0.00000 -0.00444 -0.00441 -1.04288 D4 1.93068 -0.00026 0.00000 -0.01194 -0.01193 1.91876 D5 -2.94464 -0.00023 0.00000 -0.00572 -0.00570 -2.95033 D6 0.02452 -0.00024 0.00000 -0.01322 -0.01321 0.01130 D7 0.91724 -0.00008 0.00000 -0.01373 -0.01374 0.90350 D8 3.04201 0.00028 0.00000 -0.00572 -0.00572 3.03629 D9 -1.22846 0.00010 0.00000 -0.00639 -0.00641 -1.23487 D10 3.07314 -0.00023 0.00000 -0.01508 -0.01508 3.05806 D11 -1.08527 0.00013 0.00000 -0.00707 -0.00707 -1.09234 D12 0.92744 -0.00006 0.00000 -0.00774 -0.00776 0.91969 D13 2.94388 0.00017 0.00000 0.00747 0.00744 2.95132 D14 -0.02343 0.00014 0.00000 0.01285 0.01284 -0.01059 D15 1.03565 0.00025 0.00000 0.00756 0.00752 1.04318 D16 -1.93166 0.00022 0.00000 0.01294 0.01292 -1.91874 D17 -0.61054 0.00019 0.00000 0.00719 0.00718 -0.60336 D18 2.70533 0.00016 0.00000 0.01257 0.01258 2.71791 D19 -0.88084 0.00000 0.00000 -0.02484 -0.02484 -0.90568 D20 1.25933 0.00000 0.00000 -0.02672 -0.02672 1.23261 D21 -3.01070 -0.00015 0.00000 -0.02783 -0.02783 -3.03853 D22 -3.03451 -0.00003 0.00000 -0.02612 -0.02612 -3.06062 D23 -0.89434 -0.00003 0.00000 -0.02800 -0.02800 -0.92233 D24 1.11883 -0.00018 0.00000 -0.02911 -0.02911 1.08972 D25 1.24114 -0.00004 0.00000 -0.02641 -0.02642 1.21473 D26 -2.90187 -0.00005 0.00000 -0.02830 -0.02830 -2.93017 D27 -0.88871 -0.00019 0.00000 -0.02940 -0.02941 -0.91811 D28 -0.00442 0.00000 0.00000 0.00422 0.00422 -0.00019 D29 -2.97560 0.00001 0.00000 0.01154 0.01156 -2.96404 D30 2.96505 0.00002 0.00000 -0.00113 -0.00114 2.96390 D31 -0.00613 0.00004 0.00000 0.00619 0.00619 0.00006 D32 -0.02144 0.00013 0.00000 0.02257 0.02254 0.00110 D33 -1.81839 0.00018 0.00000 0.01871 0.01870 -1.79969 D34 1.76436 0.00006 0.00000 0.02165 0.02161 1.78598 D35 -0.47494 0.00008 0.00000 0.01954 0.01957 -0.45537 D36 -2.27189 0.00013 0.00000 0.01569 0.01572 -2.25617 D37 1.31087 0.00001 0.00000 0.01862 0.01863 1.32950 D38 -1.79673 0.00007 0.00000 0.01246 0.01246 -1.78428 D39 2.68950 0.00012 0.00000 0.00860 0.00861 2.69811 D40 -0.01093 -0.00001 0.00000 0.01153 0.01152 0.00059 D41 1.79140 -0.00016 0.00000 0.01092 0.01091 1.80232 D42 -0.00555 -0.00012 0.00000 0.00707 0.00707 0.00152 D43 -2.70598 -0.00024 0.00000 0.01000 0.00998 -2.69599 Item Value Threshold Converged? Maximum Force 0.003142 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.045236 0.001800 NO RMS Displacement 0.011734 0.001200 NO Predicted change in Energy=-3.767678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078852 0.069000 1.882824 2 6 0 -1.758967 2.349026 0.239142 3 6 0 -1.711921 1.073540 -0.289737 4 6 0 -1.870065 -0.052836 0.522273 5 1 0 -2.662506 0.904550 2.298404 6 1 0 -1.457148 3.209788 -0.373607 7 1 0 -1.380282 0.926939 -1.330198 8 1 0 -1.656861 -1.043803 0.090334 9 6 0 -0.303722 1.098302 2.412516 10 6 0 -0.146571 2.212264 1.608498 11 1 0 -0.672915 1.211201 3.442739 12 1 0 0.295742 0.195732 2.224869 13 1 0 0.576831 2.195232 0.780483 14 1 0 -0.390138 3.211551 1.999022 15 1 0 -2.021315 -0.817786 2.529214 16 1 0 -2.424333 2.593683 1.081259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828875 0.000000 3 C 2.421520 1.381590 0.000000 4 C 1.381860 2.421042 1.397530 0.000000 5 H 1.100683 2.672724 2.762362 2.167762 0.000000 6 H 3.916955 1.098848 2.153021 3.408491 3.729162 7 H 3.398171 2.151409 1.101833 2.152090 3.848552 8 H 2.151611 3.397626 2.151889 1.101836 3.111748 9 C 2.119227 2.899243 3.047263 2.711378 2.369478 10 C 2.898714 2.119826 2.711146 3.046473 2.918222 11 H 2.390526 3.568920 3.876836 3.400012 2.315602 12 H 2.402446 3.577934 3.335341 2.766105 3.042871 13 H 3.576125 2.402635 2.764408 3.332834 3.803058 14 H 3.569437 2.390569 3.399503 3.876493 3.252006 15 H 1.098873 3.916881 3.408713 2.153100 1.852253 16 H 2.671307 1.100786 2.167486 2.761112 2.095552 6 7 8 9 10 6 H 0.000000 7 H 2.476363 0.000000 8 H 4.283476 2.445043 0.000000 9 C 3.681202 3.898238 3.436878 0.000000 10 C 2.577092 3.436573 3.897149 1.382771 0.000000 11 H 4.378797 4.833436 4.158342 1.100185 2.154903 12 H 4.348474 3.997777 3.147275 1.099636 2.154520 13 H 2.549179 3.145446 3.994625 2.154568 1.099640 14 H 2.601515 4.157348 4.832775 2.155057 1.100186 15 H 4.996599 4.283696 2.476297 2.575876 3.680162 16 H 1.852476 3.111784 3.847369 2.916402 2.368895 11 12 13 14 15 11 H 0.000000 12 H 1.858139 0.000000 13 H 3.101256 2.482592 0.000000 14 H 2.483079 3.101065 1.858164 0.000000 15 H 2.601826 2.547273 4.345884 4.379201 0.000000 16 H 3.248893 3.802212 3.042403 2.315599 3.727884 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 -0.379079 -1.415723 0.512011 2 6 0 -0.388782 1.413135 0.512483 3 6 0 -1.257327 0.694883 -0.286600 4 6 0 -1.252601 -0.702639 -0.286742 5 1 0 -0.086845 -1.048912 1.507778 6 1 0 -0.280672 2.497454 0.370955 7 1 0 -1.846451 1.216884 -1.057628 8 1 0 -1.838244 -1.228144 -1.058046 9 6 0 1.458501 -0.686732 -0.251528 10 6 0 1.453602 0.696031 -0.252397 11 1 0 2.004480 -1.234343 0.531056 12 1 0 1.306212 -1.237739 -1.190888 13 1 0 1.295992 1.244831 -1.192177 14 1 0 1.996069 1.248721 0.529058 15 1 0 -0.263477 -2.499115 0.369115 16 1 0 -0.092946 1.046631 1.507413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758659 3.8584760 2.4540571 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 142.1992684063 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000260 0.000230 -0.001987 Ang= -0.23 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) = 0.111654862567 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 -0.000068113 -0.000073330 -0.000145880 2 6 -0.000121236 0.000158124 0.000052830 3 6 0.000023320 -0.000099692 -0.000051649 4 6 0.000043906 -0.000081635 0.000097475 5 1 0.000024936 0.000081994 0.000010606 6 1 0.000016592 0.000005259 -0.000016620 7 1 -0.000017126 -0.000022202 -0.000022365 8 1 -0.000008402 -0.000022797 -0.000001524 9 6 0.000075739 0.000045715 0.000039203 10 6 0.000091586 0.000036819 0.000028866 11 1 -0.000005098 0.000007861 0.000027711 12 1 -0.000034624 -0.000027792 -0.000017488 13 1 -0.000007067 0.000006544 -0.000003947 14 1 -0.000013081 0.000007542 0.000013881 15 1 -0.000010136 -0.000034913 -0.000013302 16 1 0.000008804 0.000012504 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158124 RMS 0.000054062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190450 RMS 0.000032324 Search for a saddle point. Step number 64 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 47 51 53 54 55 57 58 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.05545 0.00059 0.00949 0.01182 0.01463 Eigenvalues --- 0.01789 0.01820 0.01957 0.02361 0.02701 Eigenvalues --- 0.03119 0.03573 0.03834 0.04217 0.04554 Eigenvalues --- 0.05421 0.05782 0.05946 0.06321 0.06655 Eigenvalues --- 0.07550 0.08184 0.10252 0.10579 0.11537 Eigenvalues --- 0.12362 0.13325 0.15012 0.33886 0.37466 Eigenvalues --- 0.38676 0.38896 0.39529 0.39974 0.40227 Eigenvalues --- 0.40762 0.41157 0.42486 0.48877 0.53630 Eigenvalues --- 0.56562 0.65554 Eigenvectors required to have negative eigenvalues: R3 R7 D43 D17 D18 1 -0.53667 -0.45120 0.21293 -0.20822 -0.20250 D1 D39 D36 D2 A23 1 0.20237 -0.16723 -0.13507 0.13031 0.12993 RFO step: Lambda0=1.932369194D-07 Lambda=-7.12736911D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090561 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00008 0.00000 -0.00002 -0.00002 2.61132 R2 2.07999 0.00007 0.00000 0.00022 0.00022 2.08021 R3 4.00476 0.00010 0.00000 0.00124 0.00124 4.00600 R4 2.07657 0.00002 0.00000 0.00001 0.00001 2.07658 R5 2.61083 0.00019 0.00000 0.00097 0.00097 2.61179 R6 2.07652 0.00002 0.00000 0.00012 0.00012 2.07664 R7 4.00589 0.00008 0.00000 -0.00247 -0.00247 4.00342 R8 2.08018 0.00000 0.00000 -0.00002 -0.00002 2.08016 R9 2.64095 0.00004 0.00000 -0.00017 -0.00017 2.64078 R10 2.08216 0.00002 0.00000 0.00001 0.00001 2.08218 R11 2.08217 0.00002 0.00000 0.00004 0.00004 2.08221 R12 4.47766 -0.00002 0.00000 -0.00154 -0.00154 4.47613 R13 2.61306 0.00004 0.00000 0.00015 0.00015 2.61321 R14 2.07905 0.00003 0.00000 0.00006 0.00006 2.07911 R15 2.07801 0.00001 0.00000 -0.00001 -0.00001 2.07800 R16 2.07802 0.00000 0.00000 0.00003 0.00003 2.07805 R17 2.07905 0.00001 0.00000 0.00012 0.00012 2.07917 A1 2.11623 0.00001 0.00000 -0.00006 -0.00006 2.11617 A2 1.73387 0.00005 0.00000 -0.00003 -0.00003 1.73385 A3 2.09451 -0.00004 0.00000 -0.00025 -0.00025 2.09425 A4 2.00234 0.00004 0.00000 0.00057 0.00057 2.00291 A5 1.77325 0.00001 0.00000 0.00086 0.00086 1.77411 A6 2.09481 0.00000 0.00000 -0.00056 -0.00056 2.09424 A7 1.73333 0.00001 0.00000 0.00053 0.00053 1.73386 A8 2.11603 0.00000 0.00000 -0.00003 -0.00003 2.11600 A9 1.77402 -0.00001 0.00000 -0.00017 -0.00017 1.77385 A10 2.00261 0.00000 0.00000 0.00006 0.00006 2.00267 A11 1.55071 -0.00001 0.00000 0.00104 0.00104 1.55175 A12 2.11508 0.00000 0.00000 0.00000 0.00000 2.11507 A13 2.08813 0.00002 0.00000 0.00012 0.00012 2.08825 A14 2.06632 -0.00002 0.00000 0.00005 0.00005 2.06637 A15 2.11543 -0.00004 0.00000 -0.00025 -0.00025 2.11518 A16 2.08806 0.00001 0.00000 0.00006 0.00006 2.08812 A17 2.06600 0.00003 0.00000 0.00039 0.00039 2.06639 A18 1.91893 0.00001 0.00000 0.00020 0.00020 1.91913 A19 1.57360 0.00001 0.00000 0.00047 0.00047 1.57407 A20 1.58612 -0.00004 0.00000 -0.00145 -0.00145 1.58467 A21 1.72238 -0.00001 0.00000 0.00043 0.00043 1.72281 A22 1.28641 0.00001 0.00000 -0.00001 -0.00001 1.28639 A23 2.05709 -0.00002 0.00000 -0.00131 -0.00131 2.05578 A24 2.09433 -0.00002 0.00000 -0.00023 -0.00023 2.09410 A25 2.09445 0.00002 0.00000 0.00042 0.00041 2.09487 A26 2.01192 0.00000 0.00000 0.00014 0.00014 2.01207 A27 1.91892 -0.00004 0.00000 -0.00020 -0.00020 1.91872 A28 1.58577 0.00002 0.00000 0.00091 0.00091 1.58668 A29 1.57310 0.00001 0.00000 0.00107 0.00107 1.57417 A30 2.09453 0.00000 0.00000 -0.00022 -0.00022 2.09431 A31 2.09458 0.00000 0.00000 -0.00048 -0.00048 2.09410 A32 2.01196 0.00000 0.00000 -0.00003 -0.00003 2.01193 D1 0.60544 -0.00005 0.00000 -0.00161 -0.00161 0.60382 D2 -2.71611 -0.00003 0.00000 -0.00030 -0.00030 -2.71641 D3 -1.04288 0.00001 0.00000 0.00017 0.00017 -1.04271 D4 1.91876 0.00003 0.00000 0.00148 0.00148 1.92023 D5 -2.95033 -0.00003 0.00000 -0.00076 -0.00076 -2.95110 D6 0.01130 0.00000 0.00000 0.00055 0.00055 0.01185 D7 0.90350 0.00003 0.00000 -0.00117 -0.00117 0.90234 D8 3.03629 0.00002 0.00000 -0.00117 -0.00117 3.03512 D9 -1.23487 0.00002 0.00000 -0.00103 -0.00103 -1.23590 D10 3.05806 0.00001 0.00000 -0.00117 -0.00117 3.05689 D11 -1.09234 0.00000 0.00000 -0.00117 -0.00117 -1.09351 D12 0.91969 0.00000 0.00000 -0.00103 -0.00103 0.91866 D13 2.95132 0.00001 0.00000 -0.00017 -0.00017 2.95115 D14 -0.01059 -0.00001 0.00000 -0.00125 -0.00125 -0.01184 D15 1.04318 0.00001 0.00000 -0.00010 -0.00010 1.04307 D16 -1.91874 -0.00001 0.00000 -0.00118 -0.00118 -1.91992 D17 -0.60336 0.00001 0.00000 -0.00166 -0.00166 -0.60502 D18 2.71791 0.00000 0.00000 -0.00274 -0.00274 2.71517 D19 -0.90568 0.00001 0.00000 -0.00117 -0.00117 -0.90685 D20 1.23261 0.00001 0.00000 -0.00106 -0.00106 1.23155 D21 -3.03853 0.00001 0.00000 -0.00106 -0.00106 -3.03959 D22 -3.06062 0.00001 0.00000 -0.00070 -0.00070 -3.06132 D23 -0.92233 0.00001 0.00000 -0.00058 -0.00058 -0.92292 D24 1.08972 0.00001 0.00000 -0.00059 -0.00059 1.08913 D25 1.21473 0.00001 0.00000 -0.00097 -0.00097 1.21376 D26 -2.93017 0.00001 0.00000 -0.00086 -0.00086 -2.93102 D27 -0.91811 0.00001 0.00000 -0.00086 -0.00086 -0.91898 D28 -0.00019 0.00000 0.00000 0.00121 0.00121 0.00102 D29 -2.96404 -0.00002 0.00000 -0.00005 -0.00005 -2.96409 D30 2.96390 0.00002 0.00000 0.00228 0.00228 2.96619 D31 0.00006 0.00000 0.00000 0.00102 0.00102 0.00108 D32 0.00110 0.00003 0.00000 0.00163 0.00163 0.00274 D33 -1.79969 0.00002 0.00000 0.00073 0.00073 -1.79896 D34 1.78598 0.00001 0.00000 0.00260 0.00260 1.78858 D35 -0.45537 0.00002 0.00000 0.00124 0.00124 -0.45413 D36 -2.25617 0.00001 0.00000 0.00034 0.00034 -2.25583 D37 1.32950 0.00000 0.00000 0.00221 0.00221 1.33171 D38 -1.78428 0.00001 0.00000 0.00102 0.00102 -1.78326 D39 2.69811 0.00001 0.00000 0.00012 0.00012 2.69823 D40 0.00059 0.00000 0.00000 0.00199 0.00199 0.00259 D41 1.80232 0.00000 0.00000 0.00015 0.00015 1.80246 D42 0.00152 -0.00001 0.00000 -0.00076 -0.00076 0.00077 D43 -2.69599 -0.00002 0.00000 0.00112 0.00112 -2.69488 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003587 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-2.597504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078758 0.068185 1.882443 2 6 0 -1.758548 2.349005 0.240157 3 6 0 -1.711886 1.073302 -0.289570 4 6 0 -1.869503 -0.053387 0.521950 5 1 0 -2.661867 0.904260 2.298037 6 1 0 -1.456828 3.209708 -0.372833 7 1 0 -1.381952 0.927166 -1.330647 8 1 0 -1.656767 -1.044361 0.089740 9 6 0 -0.304027 1.099179 2.412801 10 6 0 -0.146529 2.212608 1.607970 11 1 0 -0.673698 1.213099 3.442773 12 1 0 0.294731 0.195988 2.225930 13 1 0 0.577224 2.194703 0.780261 14 1 0 -0.388645 3.212220 1.998746 15 1 0 -2.021498 -0.818909 2.528446 16 1 0 -2.424472 2.593615 1.081831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828741 0.000000 3 C 2.421260 1.382102 0.000000 4 C 1.381851 2.421405 1.397439 0.000000 5 H 1.100798 2.671730 2.761657 2.167814 0.000000 6 H 3.916917 1.098910 2.153189 3.408625 3.728372 7 H 3.398137 2.151947 1.101841 2.152047 3.847864 8 H 2.151655 3.398223 2.152072 1.101858 3.111901 9 C 2.119882 2.897943 3.047220 2.711907 2.368664 10 C 2.899551 2.118519 2.710908 3.046771 2.918029 11 H 2.391579 3.567061 3.876566 3.400756 2.314868 12 H 2.401617 3.576972 3.335256 2.765799 3.041104 13 H 3.576468 2.402364 2.764436 3.332732 3.802708 14 H 3.571409 2.390483 3.400343 3.877893 3.253274 15 H 1.098879 3.916770 3.408451 2.152941 1.852693 16 H 2.671759 1.100774 2.167919 2.761898 2.095098 6 7 8 9 10 6 H 0.000000 7 H 2.476492 0.000000 8 H 4.283814 2.445393 0.000000 9 C 3.680087 3.899347 3.438209 0.000000 10 C 2.575786 3.437164 3.897909 1.382853 0.000000 11 H 4.377052 4.834140 4.159974 1.100217 2.154861 12 H 4.347878 3.999391 3.148034 1.099630 2.154841 13 H 2.548967 3.146577 3.994880 2.154521 1.099655 14 H 2.601040 4.158483 4.834348 2.154888 1.100250 15 H 4.996602 4.283737 2.476115 2.577236 3.681424 16 H 1.852553 3.111905 3.848180 2.915666 2.368758 11 12 13 14 15 11 H 0.000000 12 H 1.858245 0.000000 13 H 3.101180 2.482865 0.000000 14 H 2.482529 3.101011 1.858211 0.000000 15 H 2.604153 2.546850 4.346419 4.381414 0.000000 16 H 3.247319 3.801532 3.043066 2.316894 3.728325 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 -0.389135 -1.413467 0.511719 2 6 0 -0.378074 1.415252 0.512723 3 6 0 -1.252685 0.703175 -0.286157 4 6 0 -1.257640 -0.694254 -0.286994 5 1 0 -0.093498 -1.048133 1.507152 6 1 0 -0.262880 2.498887 0.371055 7 1 0 -1.839748 1.229686 -1.055699 8 1 0 -1.847594 -1.215693 -1.057804 9 6 0 1.454030 -0.696118 -0.251204 10 6 0 1.457971 0.686728 -0.252988 11 1 0 1.996522 -1.246486 0.531914 12 1 0 1.297512 -1.247152 -1.189846 13 1 0 1.303815 1.235703 -1.193255 14 1 0 2.005636 1.236022 0.527325 15 1 0 -0.281528 -2.497680 0.368762 16 1 0 -0.085036 1.046947 1.507803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763306 3.8581878 2.4539267 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 142.1975012832 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000027 -0.000117 0.003391 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654906357 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051214 0.000074137 0.000033013 2 6 0.000041684 -0.000182578 -0.000052017 3 6 -0.000033243 0.000140138 0.000061896 4 6 -0.000027014 0.000029359 -0.000029160 5 1 0.000001000 -0.000035518 -0.000011735 6 1 -0.000010874 -0.000015046 0.000002166 7 1 0.000031563 0.000014957 0.000018728 8 1 0.000001586 0.000009361 -0.000003487 9 6 -0.000079950 -0.000147586 0.000061050 10 6 0.000008253 0.000090549 -0.000076733 11 1 0.000016333 -0.000011942 0.000005437 12 1 0.000012694 0.000014740 -0.000004310 13 1 -0.000000151 0.000014149 -0.000005814 14 1 -0.000021447 -0.000004781 -0.000019671 15 1 -0.000006704 0.000016610 0.000015554 16 1 0.000015056 -0.000006550 0.000005085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182578 RMS 0.000051292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195036 RMS 0.000027614 Search for a saddle point. Step number 65 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 47 51 52 53 54 55 57 58 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05869 0.00097 0.01100 0.01215 0.01589 Eigenvalues --- 0.01787 0.01797 0.02001 0.02376 0.02687 Eigenvalues --- 0.03118 0.03582 0.03773 0.04258 0.04557 Eigenvalues --- 0.05428 0.05784 0.05950 0.06327 0.06656 Eigenvalues --- 0.07564 0.08199 0.10254 0.10548 0.11544 Eigenvalues --- 0.12389 0.13305 0.15083 0.33892 0.37468 Eigenvalues --- 0.38677 0.38896 0.39581 0.39999 0.40229 Eigenvalues --- 0.40807 0.41173 0.42487 0.49035 0.54332 Eigenvalues --- 0.56671 0.65628 Eigenvectors required to have negative eigenvalues: R3 R7 D43 D17 D18 1 -0.52267 -0.46728 0.21707 -0.21620 -0.21452 D1 D39 R13 A11 D2 1 0.18962 -0.15801 0.13460 0.13365 0.12867 RFO step: Lambda0=3.628952422D-08 Lambda=-5.61427409D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168196 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 0.00002 0.00000 0.00004 0.00005 2.61136 R2 2.08021 -0.00004 0.00000 0.00000 0.00000 2.08021 R3 4.00600 -0.00006 0.00000 -0.00137 -0.00137 4.00463 R4 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R5 2.61179 -0.00020 0.00000 -0.00023 -0.00023 2.61156 R6 2.07664 -0.00002 0.00000 -0.00002 -0.00002 2.07662 R7 4.00342 -0.00004 0.00000 0.00112 0.00112 4.00454 R8 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R9 2.64078 -0.00003 0.00000 0.00002 0.00002 2.64079 R10 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 R11 2.08221 -0.00001 0.00000 -0.00002 -0.00002 2.08219 R12 4.47613 0.00000 0.00000 0.00054 0.00054 4.47667 R13 2.61321 0.00011 0.00000 0.00014 0.00014 2.61336 R14 2.07911 0.00000 0.00000 0.00001 0.00001 2.07912 R15 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R16 2.07805 0.00000 0.00000 -0.00001 -0.00001 2.07803 R17 2.07917 -0.00001 0.00000 -0.00004 -0.00004 2.07913 A1 2.11617 -0.00001 0.00000 0.00000 0.00000 2.11618 A2 1.73385 -0.00001 0.00000 -0.00023 -0.00023 1.73362 A3 2.09425 0.00002 0.00000 -0.00003 -0.00003 2.09422 A4 2.00291 -0.00002 0.00000 -0.00016 -0.00017 2.00275 A5 1.77411 -0.00002 0.00000 -0.00018 -0.00018 1.77393 A6 2.09424 -0.00001 0.00000 0.00002 0.00002 2.09427 A7 1.73386 0.00002 0.00000 0.00009 0.00009 1.73395 A8 2.11600 0.00000 0.00000 0.00007 0.00007 2.11607 A9 1.77385 -0.00001 0.00000 0.00008 0.00009 1.77393 A10 2.00267 0.00000 0.00000 0.00004 0.00004 2.00271 A11 1.55175 -0.00001 0.00000 -0.00052 -0.00052 1.55123 A12 2.11507 0.00001 0.00000 0.00000 0.00000 2.11508 A13 2.08825 -0.00002 0.00000 -0.00003 -0.00003 2.08822 A14 2.06637 0.00001 0.00000 -0.00001 -0.00001 2.06636 A15 2.11518 0.00001 0.00000 -0.00012 -0.00012 2.11506 A16 2.08812 0.00000 0.00000 0.00004 0.00004 2.08815 A17 2.06639 -0.00001 0.00000 -0.00002 -0.00002 2.06636 A18 1.91913 -0.00003 0.00000 -0.00031 -0.00032 1.91881 A19 1.57407 0.00000 0.00000 -0.00061 -0.00061 1.57346 A20 1.58467 0.00003 0.00000 0.00154 0.00154 1.58621 A21 1.72281 -0.00002 0.00000 -0.00156 -0.00156 1.72125 A22 1.28639 0.00001 0.00000 0.00064 0.00064 1.28703 A23 2.05578 0.00002 0.00000 0.00181 0.00181 2.05759 A24 2.09410 0.00002 0.00000 0.00023 0.00023 2.09433 A25 2.09487 -0.00001 0.00000 -0.00035 -0.00035 2.09452 A26 2.01207 0.00000 0.00000 -0.00013 -0.00013 2.01194 A27 1.91872 -0.00001 0.00000 0.00021 0.00021 1.91893 A28 1.58668 -0.00001 0.00000 -0.00084 -0.00084 1.58583 A29 1.57417 0.00000 0.00000 0.00011 0.00011 1.57428 A30 2.09431 0.00001 0.00000 0.00011 0.00011 2.09442 A31 2.09410 0.00000 0.00000 0.00003 0.00003 2.09413 A32 2.01193 -0.00001 0.00000 0.00008 0.00008 2.01201 D1 0.60382 0.00002 0.00000 0.00044 0.00044 0.60427 D2 -2.71641 0.00002 0.00000 -0.00028 -0.00028 -2.71669 D3 -1.04271 -0.00002 0.00000 -0.00054 -0.00054 -1.04325 D4 1.92023 -0.00002 0.00000 -0.00125 -0.00125 1.91898 D5 -2.95110 0.00000 0.00000 -0.00015 -0.00015 -2.95125 D6 0.01185 -0.00001 0.00000 -0.00087 -0.00087 0.01098 D7 0.90234 -0.00002 0.00000 0.00330 0.00330 0.90563 D8 3.03512 0.00000 0.00000 0.00321 0.00321 3.03833 D9 -1.23590 -0.00001 0.00000 0.00308 0.00308 -1.23282 D10 3.05689 -0.00001 0.00000 0.00312 0.00312 3.06001 D11 -1.09351 0.00001 0.00000 0.00303 0.00303 -1.09048 D12 0.91866 0.00001 0.00000 0.00290 0.00290 0.92156 D13 2.95115 0.00001 0.00000 -0.00005 -0.00005 2.95110 D14 -0.01184 0.00002 0.00000 0.00020 0.00020 -0.01164 D15 1.04307 0.00001 0.00000 -0.00022 -0.00022 1.04286 D16 -1.91992 0.00002 0.00000 0.00003 0.00003 -1.91989 D17 -0.60502 0.00001 0.00000 0.00033 0.00033 -0.60469 D18 2.71517 0.00001 0.00000 0.00058 0.00058 2.71575 D19 -0.90685 -0.00001 0.00000 0.00302 0.00302 -0.90384 D20 1.23155 0.00000 0.00000 0.00282 0.00282 1.23437 D21 -3.03959 -0.00001 0.00000 0.00289 0.00289 -3.03670 D22 -3.06132 0.00000 0.00000 0.00294 0.00294 -3.05839 D23 -0.92292 0.00001 0.00000 0.00273 0.00274 -0.92018 D24 1.08913 0.00000 0.00000 0.00281 0.00281 1.09194 D25 1.21376 0.00000 0.00000 0.00300 0.00300 1.21676 D26 -2.93102 0.00000 0.00000 0.00280 0.00280 -2.92822 D27 -0.91898 0.00000 0.00000 0.00287 0.00287 -0.91610 D28 0.00102 0.00000 0.00000 -0.00096 -0.00096 0.00006 D29 -2.96409 0.00000 0.00000 -0.00026 -0.00026 -2.96435 D30 2.96619 -0.00001 0.00000 -0.00121 -0.00121 2.96498 D31 0.00108 -0.00001 0.00000 -0.00050 -0.00050 0.00057 D32 0.00274 -0.00002 0.00000 -0.00374 -0.00374 -0.00100 D33 -1.79896 -0.00001 0.00000 -0.00287 -0.00287 -1.80183 D34 1.78858 -0.00002 0.00000 -0.00345 -0.00345 1.78513 D35 -0.45413 -0.00001 0.00000 -0.00300 -0.00300 -0.45714 D36 -2.25583 0.00000 0.00000 -0.00214 -0.00214 -2.25797 D37 1.33171 -0.00001 0.00000 -0.00271 -0.00271 1.32900 D38 -1.78326 -0.00001 0.00000 -0.00287 -0.00287 -1.78613 D39 2.69823 0.00000 0.00000 -0.00201 -0.00201 2.69622 D40 0.00259 -0.00001 0.00000 -0.00258 -0.00258 0.00001 D41 1.80246 -0.00001 0.00000 -0.00219 -0.00219 1.80028 D42 0.00077 0.00000 0.00000 -0.00132 -0.00132 -0.00056 D43 -2.69488 -0.00001 0.00000 -0.00190 -0.00190 -2.69677 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006414 0.001800 NO RMS Displacement 0.001682 0.001200 NO Predicted change in Energy=-2.626334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078991 0.069328 1.882939 2 6 0 -1.758429 2.348816 0.239190 3 6 0 -1.711636 1.072884 -0.289655 4 6 0 -1.869980 -0.053273 0.522475 5 1 0 -2.661776 0.905877 2.298034 6 1 0 -1.456123 3.209083 -0.374104 7 1 0 -1.380808 0.926050 -1.330349 8 1 0 -1.657358 -1.044553 0.090939 9 6 0 -0.303379 1.098005 2.411957 10 6 0 -0.147207 2.213006 1.608915 11 1 0 -0.671679 1.209706 3.442671 12 1 0 0.295973 0.195691 2.222727 13 1 0 0.576760 2.197552 0.781355 14 1 0 -0.391326 3.211590 2.001014 15 1 0 -2.022448 -0.817445 2.529460 16 1 0 -2.424614 2.594067 1.080465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828557 0.000000 3 C 2.421205 1.381980 0.000000 4 C 1.381874 2.421307 1.397447 0.000000 5 H 1.100798 2.671507 2.761665 2.167838 0.000000 6 H 3.916665 1.098898 2.153082 3.408533 3.728093 7 H 3.398037 2.151817 1.101841 2.152051 3.847916 8 H 2.151690 3.398109 2.152054 1.101847 3.111961 9 C 2.119159 2.898726 3.046723 2.711055 2.368951 10 C 2.898660 2.119110 2.711435 3.047017 2.916595 11 H 2.390346 3.569438 3.876917 3.399792 2.315813 12 H 2.402473 3.576441 3.333470 2.764813 3.042748 13 H 3.577126 2.402068 2.765627 3.334631 3.802217 14 H 3.568748 2.391103 3.400653 3.877089 3.249534 15 H 1.098888 3.916664 3.408425 2.152950 1.852604 16 H 2.671652 1.100770 2.167847 2.761771 2.094923 6 7 8 9 10 6 H 0.000000 7 H 2.476352 0.000000 8 H 4.283711 2.445366 0.000000 9 C 3.680707 3.898112 3.436705 0.000000 10 C 2.576392 3.437630 3.898268 1.382929 0.000000 11 H 4.379570 4.833741 4.157806 1.100224 2.155074 12 H 4.346711 3.996169 3.146145 1.099637 2.154700 13 H 2.547723 3.147711 3.997399 2.154648 1.099647 14 H 2.602880 4.159417 4.833836 2.154959 1.100230 15 H 4.996433 4.283644 2.476137 2.576423 3.680702 16 H 1.852563 3.111887 3.848038 2.917312 2.368765 11 12 13 14 15 11 H 0.000000 12 H 1.858182 0.000000 13 H 3.101136 2.482708 0.000000 14 H 2.482844 3.101158 1.858234 0.000000 15 H 2.601513 2.548648 4.347638 4.378691 0.000000 16 H 3.251039 3.802441 3.042193 2.315816 3.728235 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 -0.384210 -1.414018 0.512502 2 6 0 -0.383081 1.414539 0.512072 3 6 0 -1.254833 0.699141 -0.286754 4 6 0 -1.255339 -0.698306 -0.286540 5 1 0 -0.089767 -1.047093 1.507704 6 1 0 -0.271200 2.498409 0.369647 7 1 0 -1.842892 1.223195 -1.057214 8 1 0 -1.843338 -1.222171 -1.057182 9 6 0 1.455494 -0.692070 -0.252424 10 6 0 1.456363 0.690858 -0.251708 11 1 0 1.999943 -1.242866 0.529045 12 1 0 1.299849 -1.241419 -1.192207 13 1 0 1.301920 1.241287 -1.191069 14 1 0 2.001571 1.239977 0.530419 15 1 0 -0.273229 -2.498023 0.370478 16 1 0 -0.089221 1.047830 1.507494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763257 3.8584803 2.4541809 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 142.1992968455 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000060 0.000038 -0.001526 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654678009 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043661 0.000030220 0.000044789 2 6 0.000047997 -0.000076554 0.000011043 3 6 -0.000022332 0.000041670 0.000030134 4 6 0.000020861 0.000035683 -0.000053132 5 1 0.000009877 -0.000022111 -0.000010937 6 1 -0.000006080 -0.000004886 0.000007569 7 1 0.000012267 0.000006790 0.000007114 8 1 -0.000014676 0.000000708 -0.000004665 9 6 -0.000076661 -0.000070230 0.000029039 10 6 -0.000020530 0.000039930 -0.000058798 11 1 0.000016915 0.000014303 0.000004392 12 1 -0.000001899 -0.000001073 -0.000001436 13 1 -0.000005395 0.000005881 -0.000002416 14 1 -0.000004298 -0.000004123 -0.000011907 15 1 -0.000006021 0.000006142 0.000011410 16 1 0.000006314 -0.000002351 -0.000002199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076661 RMS 0.000028954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074511 RMS 0.000014537 Search for a saddle point. Step number 66 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 47 51 53 54 55 57 58 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05830 0.00151 0.01032 0.01200 0.01553 Eigenvalues --- 0.01789 0.01795 0.02000 0.02357 0.02668 Eigenvalues --- 0.03119 0.03584 0.03763 0.04322 0.04563 Eigenvalues --- 0.05429 0.05791 0.05949 0.06328 0.06673 Eigenvalues --- 0.07549 0.08193 0.10254 0.10507 0.11540 Eigenvalues --- 0.12402 0.13308 0.15087 0.33888 0.37471 Eigenvalues --- 0.38677 0.38896 0.39614 0.40007 0.40235 Eigenvalues --- 0.40836 0.41187 0.42489 0.49172 0.54916 Eigenvalues --- 0.56666 0.65687 Eigenvectors required to have negative eigenvalues: R3 R7 D17 D18 D43 1 -0.51490 -0.47969 -0.21561 -0.21453 0.20540 D1 D39 D36 A11 D2 1 0.18781 -0.17369 -0.13830 0.13728 0.13247 RFO step: Lambda0=4.832161214D-08 Lambda=-1.19762416D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048261 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00004 0.00000 -0.00004 -0.00004 2.61133 R2 2.08021 -0.00002 0.00000 -0.00009 -0.00009 2.08012 R3 4.00463 -0.00004 0.00000 0.00019 0.00019 4.00482 R4 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R5 2.61156 -0.00007 0.00000 -0.00025 -0.00025 2.61131 R6 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R7 4.00454 -0.00006 0.00000 0.00020 0.00020 4.00473 R8 2.08015 -0.00001 0.00000 0.00000 0.00000 2.08016 R9 2.64079 -0.00003 0.00000 0.00006 0.00006 2.64086 R10 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R11 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R12 4.47667 -0.00001 0.00000 -0.00024 -0.00024 4.47642 R13 2.61336 0.00005 0.00000 0.00000 0.00000 2.61336 R14 2.07912 0.00000 0.00000 -0.00002 -0.00002 2.07910 R15 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07800 R16 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R17 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 A1 2.11618 -0.00001 0.00000 -0.00002 -0.00002 2.11615 A2 1.73362 -0.00001 0.00000 0.00020 0.00019 1.73381 A3 2.09422 0.00001 0.00000 0.00017 0.00017 2.09439 A4 2.00275 -0.00001 0.00000 -0.00012 -0.00012 2.00263 A5 1.77393 0.00000 0.00000 -0.00011 -0.00011 1.77382 A6 2.09427 -0.00001 0.00000 0.00013 0.00013 2.09440 A7 1.73395 0.00001 0.00000 -0.00015 -0.00015 1.73380 A8 2.11607 0.00000 0.00000 0.00004 0.00004 2.11611 A9 1.77393 -0.00001 0.00000 -0.00001 -0.00001 1.77392 A10 2.00271 0.00000 0.00000 -0.00007 -0.00007 2.00264 A11 1.55123 0.00000 0.00000 -0.00009 -0.00009 1.55114 A12 2.11508 0.00001 0.00000 0.00000 0.00000 2.11507 A13 2.08822 -0.00001 0.00000 -0.00003 -0.00003 2.08818 A14 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A15 2.11506 0.00000 0.00000 -0.00002 -0.00002 2.11504 A16 2.08815 0.00000 0.00000 0.00006 0.00006 2.08821 A17 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A18 1.91881 -0.00001 0.00000 -0.00002 -0.00002 1.91879 A19 1.57346 0.00001 0.00000 0.00040 0.00040 1.57386 A20 1.58621 0.00001 0.00000 -0.00043 -0.00043 1.58579 A21 1.72125 -0.00001 0.00000 0.00036 0.00036 1.72161 A22 1.28703 0.00001 0.00000 0.00005 0.00005 1.28708 A23 2.05759 0.00000 0.00000 -0.00050 -0.00050 2.05709 A24 2.09433 0.00000 0.00000 -0.00008 -0.00008 2.09425 A25 2.09452 0.00000 0.00000 0.00002 0.00002 2.09454 A26 2.01194 0.00000 0.00000 0.00008 0.00008 2.01202 A27 1.91893 0.00000 0.00000 -0.00005 -0.00005 1.91888 A28 1.58583 -0.00001 0.00000 0.00004 0.00004 1.58587 A29 1.57428 0.00000 0.00000 -0.00038 -0.00038 1.57389 A30 2.09442 0.00001 0.00000 0.00012 0.00012 2.09454 A31 2.09413 0.00000 0.00000 0.00006 0.00006 2.09420 A32 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01198 D1 0.60427 0.00001 0.00000 -0.00002 -0.00002 0.60425 D2 -2.71669 0.00002 0.00000 0.00014 0.00014 -2.71655 D3 -1.04325 -0.00001 0.00000 0.00010 0.00010 -1.04314 D4 1.91898 0.00000 0.00000 0.00026 0.00026 1.91924 D5 -2.95125 -0.00001 0.00000 0.00004 0.00004 -2.95121 D6 0.01098 0.00000 0.00000 0.00020 0.00020 0.01118 D7 0.90563 -0.00001 0.00000 -0.00095 -0.00095 0.90468 D8 3.03833 -0.00001 0.00000 -0.00087 -0.00087 3.03746 D9 -1.23282 -0.00001 0.00000 -0.00079 -0.00079 -1.23360 D10 3.06001 0.00000 0.00000 -0.00074 -0.00074 3.05927 D11 -1.09048 0.00000 0.00000 -0.00065 -0.00065 -1.09113 D12 0.92156 0.00000 0.00000 -0.00057 -0.00057 0.92099 D13 2.95110 0.00000 0.00000 0.00010 0.00010 2.95121 D14 -0.01164 0.00001 0.00000 0.00042 0.00042 -0.01122 D15 1.04286 0.00000 0.00000 0.00017 0.00017 1.04302 D16 -1.91989 0.00001 0.00000 0.00048 0.00048 -1.91941 D17 -0.60469 0.00000 0.00000 0.00036 0.00036 -0.60433 D18 2.71575 0.00000 0.00000 0.00068 0.00068 2.71643 D19 -0.90384 -0.00001 0.00000 -0.00098 -0.00098 -0.90482 D20 1.23437 0.00000 0.00000 -0.00085 -0.00085 1.23352 D21 -3.03670 -0.00001 0.00000 -0.00088 -0.00088 -3.03757 D22 -3.05839 -0.00001 0.00000 -0.00107 -0.00107 -3.05945 D23 -0.92018 0.00000 0.00000 -0.00093 -0.00093 -0.92111 D24 1.09194 0.00000 0.00000 -0.00096 -0.00096 1.09098 D25 1.21676 -0.00001 0.00000 -0.00097 -0.00097 1.21578 D26 -2.92822 0.00000 0.00000 -0.00084 -0.00084 -2.92906 D27 -0.91610 0.00000 0.00000 -0.00087 -0.00087 -0.91697 D28 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D29 -2.96435 0.00000 0.00000 -0.00011 -0.00011 -2.96446 D30 2.96498 0.00000 0.00000 -0.00026 -0.00026 2.96472 D31 0.00057 -0.00001 0.00000 -0.00043 -0.00043 0.00015 D32 -0.00100 0.00000 0.00000 0.00111 0.00111 0.00010 D33 -1.80183 0.00000 0.00000 0.00103 0.00103 -1.80080 D34 1.78513 0.00000 0.00000 0.00062 0.00062 1.78576 D35 -0.45714 0.00000 0.00000 0.00091 0.00091 -0.45622 D36 -2.25797 0.00000 0.00000 0.00084 0.00084 -2.25713 D37 1.32900 0.00000 0.00000 0.00043 0.00043 1.32943 D38 -1.78613 -0.00001 0.00000 0.00065 0.00065 -1.78548 D39 2.69622 0.00000 0.00000 0.00058 0.00058 2.69680 D40 0.00001 -0.00001 0.00000 0.00017 0.00017 0.00017 D41 1.80028 0.00000 0.00000 0.00057 0.00057 1.80084 D42 -0.00056 0.00000 0.00000 0.00049 0.00049 -0.00006 D43 -2.69677 -0.00001 0.00000 0.00008 0.00008 -2.69669 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-3.571830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,9) 2.1192 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.382 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,10) 2.1191 -DE/DX = -0.0001 ! ! R8 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1018 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1018 -DE/DX = 0.0 ! ! R12 R(5,9) 2.369 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3829 -DE/DX = 0.0 ! ! R14 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0996 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0996 -DE/DX = 0.0 ! ! R17 R(10,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.2479 -DE/DX = 0.0 ! ! A2 A(4,1,9) 99.329 -DE/DX = 0.0 ! ! A3 A(4,1,15) 119.9899 -DE/DX = 0.0 ! ! A4 A(5,1,15) 114.749 -DE/DX = 0.0 ! ! A5 A(9,1,15) 101.6384 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.9927 -DE/DX = 0.0 ! ! A7 A(3,2,10) 99.3481 -DE/DX = 0.0 ! ! A8 A(3,2,16) 121.242 -DE/DX = 0.0 ! ! A9 A(6,2,10) 101.6389 -DE/DX = 0.0 ! ! A10 A(6,2,16) 114.7466 -DE/DX = 0.0 ! ! A11 A(10,2,16) 88.879 -DE/DX = 0.0 ! ! A12 A(2,3,4) 121.1849 -DE/DX = 0.0 ! ! A13 A(2,3,7) 119.6459 -DE/DX = 0.0 ! ! A14 A(4,3,7) 118.3939 -DE/DX = 0.0 ! ! A15 A(1,4,3) 121.1841 -DE/DX = 0.0 ! ! A16 A(1,4,8) 119.6424 -DE/DX = 0.0 ! ! A17 A(3,4,8) 118.3938 -DE/DX = 0.0 ! ! A18 A(1,9,10) 109.9399 -DE/DX = 0.0 ! ! A19 A(1,9,11) 90.1527 -DE/DX = 0.0 ! ! A20 A(1,9,12) 90.8832 -DE/DX = 0.0 ! ! A21 A(5,9,10) 98.6206 -DE/DX = 0.0 ! ! A22 A(5,9,11) 73.7414 -DE/DX = 0.0 ! ! A23 A(5,9,12) 117.8911 -DE/DX = 0.0 ! ! A24 A(10,9,11) 119.9962 -DE/DX = 0.0 ! ! A25 A(10,9,12) 120.0069 -DE/DX = 0.0 ! ! A26 A(11,9,12) 115.2756 -DE/DX = 0.0 ! ! A27 A(2,10,9) 109.9466 -DE/DX = 0.0 ! ! A28 A(2,10,13) 90.8616 -DE/DX = 0.0 ! ! A29 A(2,10,14) 90.1995 -DE/DX = 0.0 ! ! A30 A(9,10,13) 120.0013 -DE/DX = 0.0 ! ! A31 A(9,10,14) 119.985 -DE/DX = 0.0 ! ! A32 A(13,10,14) 115.2794 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 34.6219 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -155.6549 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -59.7737 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 109.9495 -DE/DX = 0.0 ! ! D5 D(15,1,4,3) -169.0939 -DE/DX = 0.0 ! ! D6 D(15,1,4,8) 0.6293 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 51.8888 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 174.0832 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -70.6352 -DE/DX = 0.0 ! ! D10 D(15,1,9,10) 175.3256 -DE/DX = 0.0 ! ! D11 D(15,1,9,11) -62.48 -DE/DX = 0.0 ! ! D12 D(15,1,9,12) 52.8015 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 169.0858 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.6669 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 59.7512 -DE/DX = 0.0 ! ! D16 D(10,2,3,7) -110.0016 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -34.646 -DE/DX = 0.0 ! ! D18 D(16,2,3,7) 155.6012 -DE/DX = 0.0 ! ! D19 D(3,2,10,9) -51.786 -DE/DX = 0.0 ! ! D20 D(3,2,10,13) 70.7241 -DE/DX = 0.0 ! ! D21 D(3,2,10,14) -173.9899 -DE/DX = 0.0 ! ! D22 D(6,2,10,9) -175.2326 -DE/DX = 0.0 ! ! D23 D(6,2,10,13) -52.7225 -DE/DX = 0.0 ! ! D24 D(6,2,10,14) 62.5634 -DE/DX = 0.0 ! ! D25 D(16,2,10,9) 69.7151 -DE/DX = 0.0 ! ! D26 D(16,2,10,13) -167.7748 -DE/DX = 0.0 ! ! D27 D(16,2,10,14) -52.4889 -DE/DX = 0.0 ! ! D28 D(2,3,4,1) 0.0034 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -169.8446 -DE/DX = 0.0 ! ! D30 D(7,3,4,1) 169.8809 -DE/DX = 0.0 ! ! D31 D(7,3,4,8) 0.0329 -DE/DX = 0.0 ! ! D32 D(1,9,10,2) -0.0575 -DE/DX = 0.0 ! ! D33 D(1,9,10,13) -103.2375 -DE/DX = 0.0 ! ! D34 D(1,9,10,14) 102.2806 -DE/DX = 0.0 ! ! D35 D(5,9,10,2) -26.1919 -DE/DX = 0.0 ! ! D36 D(5,9,10,13) -129.372 -DE/DX = 0.0 ! ! D37 D(5,9,10,14) 76.1462 -DE/DX = 0.0 ! ! D38 D(11,9,10,2) -102.3377 -DE/DX = 0.0 ! ! D39 D(11,9,10,13) 154.4822 -DE/DX = 0.0 ! ! D40 D(11,9,10,14) 0.0003 -DE/DX = 0.0 ! ! D41 D(12,9,10,2) 103.1482 -DE/DX = 0.0 ! ! D42 D(12,9,10,13) -0.0318 -DE/DX = 0.0 ! ! D43 D(12,9,10,14) -154.5137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078991 0.069328 1.882939 2 6 0 -1.758429 2.348816 0.239190 3 6 0 -1.711636 1.072884 -0.289655 4 6 0 -1.869980 -0.053273 0.522475 5 1 0 -2.661776 0.905877 2.298034 6 1 0 -1.456123 3.209083 -0.374104 7 1 0 -1.380808 0.926050 -1.330349 8 1 0 -1.657358 -1.044553 0.090939 9 6 0 -0.303379 1.098005 2.411957 10 6 0 -0.147207 2.213006 1.608915 11 1 0 -0.671679 1.209706 3.442671 12 1 0 0.295973 0.195691 2.222727 13 1 0 0.576760 2.197552 0.781355 14 1 0 -0.391326 3.211590 2.001014 15 1 0 -2.022448 -0.817445 2.529460 16 1 0 -2.424614 2.594067 1.080465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828557 0.000000 3 C 2.421205 1.381980 0.000000 4 C 1.381874 2.421307 1.397447 0.000000 5 H 1.100798 2.671507 2.761665 2.167838 0.000000 6 H 3.916665 1.098898 2.153082 3.408533 3.728093 7 H 3.398037 2.151817 1.101841 2.152051 3.847916 8 H 2.151690 3.398109 2.152054 1.101847 3.111961 9 C 2.119159 2.898726 3.046723 2.711055 2.368951 10 C 2.898660 2.119110 2.711435 3.047017 2.916595 11 H 2.390346 3.569438 3.876917 3.399792 2.315813 12 H 2.402473 3.576441 3.333470 2.764813 3.042748 13 H 3.577126 2.402068 2.765627 3.334631 3.802217 14 H 3.568748 2.391103 3.400653 3.877089 3.249534 15 H 1.098888 3.916664 3.408425 2.152950 1.852604 16 H 2.671652 1.100770 2.167847 2.761771 2.094923 6 7 8 9 10 6 H 0.000000 7 H 2.476352 0.000000 8 H 4.283711 2.445366 0.000000 9 C 3.680707 3.898112 3.436705 0.000000 10 C 2.576392 3.437630 3.898268 1.382929 0.000000 11 H 4.379570 4.833741 4.157806 1.100224 2.155074 12 H 4.346711 3.996169 3.146145 1.099637 2.154700 13 H 2.547723 3.147711 3.997399 2.154648 1.099647 14 H 2.602880 4.159417 4.833836 2.154959 1.100230 15 H 4.996433 4.283644 2.476137 2.576423 3.680702 16 H 1.852563 3.111887 3.848038 2.917312 2.368765 11 12 13 14 15 11 H 0.000000 12 H 1.858182 0.000000 13 H 3.101136 2.482708 0.000000 14 H 2.482844 3.101158 1.858234 0.000000 15 H 2.601513 2.548648 4.347638 4.378691 0.000000 16 H 3.251039 3.802441 3.042193 2.315816 3.728235 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 -0.384210 -1.414018 0.512502 2 6 0 -0.383081 1.414539 0.512072 3 6 0 -1.254833 0.699141 -0.286754 4 6 0 -1.255339 -0.698306 -0.286540 5 1 0 -0.089767 -1.047093 1.507704 6 1 0 -0.271200 2.498409 0.369647 7 1 0 -1.842892 1.223195 -1.057214 8 1 0 -1.843338 -1.222171 -1.057182 9 6 0 1.455494 -0.692070 -0.252424 10 6 0 1.456363 0.690858 -0.251708 11 1 0 1.999943 -1.242866 0.529045 12 1 0 1.299849 -1.241419 -1.192207 13 1 0 1.301920 1.241287 -1.191069 14 1 0 2.001571 1.239977 0.530419 15 1 0 -0.273229 -2.498023 0.370478 16 1 0 -0.089221 1.047830 1.507494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763257 3.8584803 2.4541809 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17079 -1.10550 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61837 -0.58399 -0.53126 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46892 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169099 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165098 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890064 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897623 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878538 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878543 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212102 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895373 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892015 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892004 0.000000 0.000000 0.000000 14 H 0.000000 0.895396 0.000000 0.000000 15 H 0.000000 0.000000 0.897625 0.000000 16 H 0.000000 0.000000 0.000000 0.890075 Mulliken charges: 1 1 C -0.169139 2 C -0.169099 3 C -0.165174 4 C -0.165098 5 H 0.109936 6 H 0.102377 7 H 0.121462 8 H 0.121457 9 C -0.212102 10 C -0.212132 11 H 0.104627 12 H 0.107985 13 H 0.107996 14 H 0.104604 15 H 0.102375 16 H 0.109925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043171 2 C 0.043204 3 C -0.043712 4 C -0.043642 9 C 0.000510 10 C 0.000468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5462 Y= -0.0005 Z= 0.1266 Tot= 0.5606 N-N= 1.421992968455D+02 E-N=-2.403665376550D+02 KE=-2.140081924576D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RAM1|ZDO|C6H10|LX1311|01-Dec-2013|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,-2.0789911484,0.0693282735,1.8829386965|C,-1.7584289459,2 .3488164559,0.2391899709|C,-1.7116358947,1.0728842474,-0.2896545325|C, -1.8699797016,-0.0532730388,0.5224754569|H,-2.661776073,0.905877446,2. 2980343804|H,-1.4561231753,3.2090828521,-0.3741037753|H,-1.380807912,0 .9260496451,-1.3303494779|H,-1.6573580772,-1.0445527399,0.0909390205|C ,-0.303379271,1.0980054334,2.4119569371|C,-0.1472074075,2.2130057372,1 .6089152544|H,-0.6716791456,1.2097055066,3.4426712162|H,0.2959730314,0 .1956912143,2.2227266644|H,0.5767597351,2.197551628,0.7813553675|H,-0. 3913264422,3.2115896559,2.0010143079|H,-2.0224481679,-0.8174453944,2.5 29460334|H,-2.4246143545,2.5940665478,1.080465199||Version=EM64W-G09Re vD.01|State=1-A|HF=0.1116547|RMSD=2.615e-009|RMSF=2.895e-005|Dipole=0. 086374,0.1104718,0.1702552|PG=C01 [X(C6H10)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 14:23:24 2013. 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0789911484,0.0693282735,1.8829386965 C,0,-1.7584289459,2.3488164559,0.2391899709 C,0,-1.7116358947,1.0728842474,-0.2896545325 C,0,-1.8699797016,-0.0532730388,0.5224754569 H,0,-2.661776073,0.905877446,2.2980343804 H,0,-1.4561231753,3.2090828521,-0.3741037753 H,0,-1.380807912,0.9260496451,-1.3303494779 H,0,-1.6573580772,-1.0445527399,0.0909390205 C,0,-0.303379271,1.0980054334,2.4119569371 C,0,-0.1472074075,2.2130057372,1.6089152544 H,0,-0.6716791456,1.2097055066,3.4426712162 H,0,0.2959730314,0.1956912143,2.2227266644 H,0,0.5767597351,2.197551628,0.7813553675 H,0,-0.3913264422,3.2115896559,2.0010143079 H,0,-2.0224481679,-0.8174453944,2.529460334 H,0,-2.4246143545,2.5940665478,1.080465199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.1192 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.382 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.1191 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3974 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1018 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(5,9) 2.369 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3829 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.2479 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 99.329 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 119.9899 calculate D2E/DX2 analytically ! ! A4 A(5,1,15) 114.749 calculate D2E/DX2 analytically ! ! A5 A(9,1,15) 101.6384 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 119.9927 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 99.3481 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 121.242 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 101.6389 calculate D2E/DX2 analytically ! ! A10 A(6,2,16) 114.7466 calculate D2E/DX2 analytically ! ! A11 A(10,2,16) 88.879 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 121.1849 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 119.6459 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 118.3939 calculate D2E/DX2 analytically ! ! A15 A(1,4,3) 121.1841 calculate D2E/DX2 analytically ! ! A16 A(1,4,8) 119.6424 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 118.3938 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 109.9399 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 90.1527 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 90.8832 calculate D2E/DX2 analytically ! ! A21 A(5,9,10) 98.6206 calculate D2E/DX2 analytically ! ! A22 A(5,9,11) 73.7414 calculate D2E/DX2 analytically ! ! A23 A(5,9,12) 117.8911 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 119.9962 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 120.0069 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 115.2756 calculate D2E/DX2 analytically ! ! A27 A(2,10,9) 109.9466 calculate D2E/DX2 analytically ! ! A28 A(2,10,13) 90.8616 calculate D2E/DX2 analytically ! ! A29 A(2,10,14) 90.1995 calculate D2E/DX2 analytically ! ! A30 A(9,10,13) 120.0013 calculate D2E/DX2 analytically ! ! A31 A(9,10,14) 119.985 calculate D2E/DX2 analytically ! ! A32 A(13,10,14) 115.2794 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 34.6219 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -155.6549 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -59.7737 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 109.9495 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,3) -169.0939 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,8) 0.6293 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) 51.8888 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 174.0832 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -70.6352 calculate D2E/DX2 analytically ! ! D10 D(15,1,9,10) 175.3256 calculate D2E/DX2 analytically ! ! D11 D(15,1,9,11) -62.48 calculate D2E/DX2 analytically ! ! D12 D(15,1,9,12) 52.8015 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) 169.0858 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.6669 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) 59.7512 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,7) -110.0016 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -34.646 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,7) 155.6012 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,9) -51.786 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,13) 70.7241 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,14) -173.9899 calculate D2E/DX2 analytically ! ! D22 D(6,2,10,9) -175.2326 calculate D2E/DX2 analytically ! ! D23 D(6,2,10,13) -52.7225 calculate D2E/DX2 analytically ! ! D24 D(6,2,10,14) 62.5634 calculate D2E/DX2 analytically ! ! D25 D(16,2,10,9) 69.7151 calculate D2E/DX2 analytically ! ! D26 D(16,2,10,13) -167.7748 calculate D2E/DX2 analytically ! ! D27 D(16,2,10,14) -52.4889 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,1) 0.0034 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -169.8446 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,1) 169.8809 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,8) 0.0329 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,2) -0.0575 calculate D2E/DX2 analytically ! ! D33 D(1,9,10,13) -103.2375 calculate D2E/DX2 analytically ! ! D34 D(1,9,10,14) 102.2806 calculate D2E/DX2 analytically ! ! D35 D(5,9,10,2) -26.1919 calculate D2E/DX2 analytically ! ! D36 D(5,9,10,13) -129.372 calculate D2E/DX2 analytically ! ! D37 D(5,9,10,14) 76.1462 calculate D2E/DX2 analytically ! ! D38 D(11,9,10,2) -102.3377 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,13) 154.4822 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,14) 0.0003 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,2) 103.1482 calculate D2E/DX2 analytically ! ! D42 D(12,9,10,13) -0.0318 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,14) -154.5137 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078991 0.069328 1.882939 2 6 0 -1.758429 2.348816 0.239190 3 6 0 -1.711636 1.072884 -0.289655 4 6 0 -1.869980 -0.053273 0.522475 5 1 0 -2.661776 0.905877 2.298034 6 1 0 -1.456123 3.209083 -0.374104 7 1 0 -1.380808 0.926050 -1.330349 8 1 0 -1.657358 -1.044553 0.090939 9 6 0 -0.303379 1.098005 2.411957 10 6 0 -0.147207 2.213006 1.608915 11 1 0 -0.671679 1.209706 3.442671 12 1 0 0.295973 0.195691 2.222727 13 1 0 0.576760 2.197552 0.781355 14 1 0 -0.391326 3.211590 2.001014 15 1 0 -2.022448 -0.817445 2.529460 16 1 0 -2.424614 2.594067 1.080465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828557 0.000000 3 C 2.421205 1.381980 0.000000 4 C 1.381874 2.421307 1.397447 0.000000 5 H 1.100798 2.671507 2.761665 2.167838 0.000000 6 H 3.916665 1.098898 2.153082 3.408533 3.728093 7 H 3.398037 2.151817 1.101841 2.152051 3.847916 8 H 2.151690 3.398109 2.152054 1.101847 3.111961 9 C 2.119159 2.898726 3.046723 2.711055 2.368951 10 C 2.898660 2.119110 2.711435 3.047017 2.916595 11 H 2.390346 3.569438 3.876917 3.399792 2.315813 12 H 2.402473 3.576441 3.333470 2.764813 3.042748 13 H 3.577126 2.402068 2.765627 3.334631 3.802217 14 H 3.568748 2.391103 3.400653 3.877089 3.249534 15 H 1.098888 3.916664 3.408425 2.152950 1.852604 16 H 2.671652 1.100770 2.167847 2.761771 2.094923 6 7 8 9 10 6 H 0.000000 7 H 2.476352 0.000000 8 H 4.283711 2.445366 0.000000 9 C 3.680707 3.898112 3.436705 0.000000 10 C 2.576392 3.437630 3.898268 1.382929 0.000000 11 H 4.379570 4.833741 4.157806 1.100224 2.155074 12 H 4.346711 3.996169 3.146145 1.099637 2.154700 13 H 2.547723 3.147711 3.997399 2.154648 1.099647 14 H 2.602880 4.159417 4.833836 2.154959 1.100230 15 H 4.996433 4.283644 2.476137 2.576423 3.680702 16 H 1.852563 3.111887 3.848038 2.917312 2.368765 11 12 13 14 15 11 H 0.000000 12 H 1.858182 0.000000 13 H 3.101136 2.482708 0.000000 14 H 2.482844 3.101158 1.858234 0.000000 15 H 2.601513 2.548648 4.347638 4.378691 0.000000 16 H 3.251039 3.802441 3.042193 2.315816 3.728235 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 -0.384210 -1.414018 0.512502 2 6 0 -0.383081 1.414539 0.512072 3 6 0 -1.254833 0.699141 -0.286754 4 6 0 -1.255339 -0.698306 -0.286540 5 1 0 -0.089767 -1.047093 1.507704 6 1 0 -0.271200 2.498409 0.369647 7 1 0 -1.842892 1.223195 -1.057214 8 1 0 -1.843338 -1.222171 -1.057182 9 6 0 1.455494 -0.692070 -0.252424 10 6 0 1.456363 0.690858 -0.251708 11 1 0 1.999943 -1.242866 0.529045 12 1 0 1.299849 -1.241419 -1.192207 13 1 0 1.301920 1.241287 -1.191069 14 1 0 2.001571 1.239977 0.530419 15 1 0 -0.273229 -2.498023 0.370478 16 1 0 -0.089221 1.047830 1.507494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763257 3.8584803 2.4541809 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 142.1992968455 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: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\lxdlts-guess2.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) = 0.111654678010 A.U. after 2 cycles NFock= 1 Conv=0.40D-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=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.17D-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=5.62D-09 Max=4.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17079 -1.10550 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61837 -0.58399 -0.53126 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46892 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169099 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165098 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890064 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897623 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878538 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878543 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212102 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895373 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892015 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892004 0.000000 0.000000 0.000000 14 H 0.000000 0.895396 0.000000 0.000000 15 H 0.000000 0.000000 0.897625 0.000000 16 H 0.000000 0.000000 0.000000 0.890075 Mulliken charges: 1 1 C -0.169139 2 C -0.169099 3 C -0.165174 4 C -0.165098 5 H 0.109936 6 H 0.102377 7 H 0.121462 8 H 0.121457 9 C -0.212102 10 C -0.212132 11 H 0.104627 12 H 0.107985 13 H 0.107996 14 H 0.104604 15 H 0.102375 16 H 0.109925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043171 2 C 0.043204 3 C -0.043712 4 C -0.043642 9 C 0.000510 10 C 0.000468 APT charges: 1 1 C -0.032827 2 C -0.032725 3 C -0.168969 4 C -0.168868 5 H 0.044895 6 H 0.067291 7 H 0.101531 8 H 0.101518 9 C -0.128954 10 C -0.129056 11 H 0.064608 12 H 0.052378 13 H 0.052413 14 H 0.064561 15 H 0.067292 16 H 0.044872 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079360 2 C 0.079438 3 C -0.067437 4 C -0.067349 9 C -0.011968 10 C -0.012082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5462 Y= -0.0005 Z= 0.1266 Tot= 0.5606 N-N= 1.421992968455D+02 E-N=-2.403665376556D+02 KE=-2.140081924559D+01 Exact polarizability: 66.777 0.004 74.363 8.381 -0.004 41.029 Approx polarizability: 55.361 0.004 63.271 7.289 -0.002 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.7754 -0.0274 -0.0143 -0.0032 3.4743 4.1458 Low frequencies --- 6.2731 147.2406 246.5860 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3260613 1.4062926 1.2369590 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 -- -956.7754 147.2404 246.5860 Red. masses -- 6.2247 1.9526 4.8591 Frc consts -- 3.3573 0.0249 0.1741 IR Inten -- 5.6085 0.2696 0.3401 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 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 -0.25 0.16 0.09 3 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 0.08 0.05 4 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 0.08 -0.05 5 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 0.07 0.14 -0.02 6 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 -0.25 0.15 0.06 7 1 -0.12 0.05 0.13 -0.02 0.08 0.11 -0.22 0.03 0.09 8 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 0.22 0.03 -0.09 9 6 -0.29 -0.13 0.12 0.06 0.02 0.17 0.03 -0.23 0.03 10 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 -0.02 -0.23 -0.03 11 1 0.21 0.06 -0.09 0.02 0.26 0.37 0.14 -0.15 0.03 12 1 0.22 0.06 -0.09 0.21 -0.23 0.29 0.20 -0.27 0.02 13 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 -0.19 -0.27 -0.02 14 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 -0.14 -0.15 -0.03 15 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 0.25 0.15 -0.06 16 1 -0.27 0.08 0.16 0.11 -0.12 0.02 -0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.4636 389.6181 422.2250 Red. masses -- 2.8220 2.8256 2.0653 Frc consts -- 0.1234 0.2527 0.2169 IR Inten -- 0.4643 0.0432 2.5008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.15 0.01 0.24 0.05 -0.04 0.00 0.05 2 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 4 6 0.17 0.00 -0.09 -0.10 0.00 -0.06 0.11 -0.03 -0.12 5 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 6 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 7 1 0.38 0.02 -0.23 -0.11 0.12 0.04 -0.39 0.00 0.35 8 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 9 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 10 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 11 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 12 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 13 1 -0.25 0.00 -0.06 0.05 0.01 0.00 0.20 0.05 -0.02 14 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 15 1 -0.05 0.01 0.29 0.08 0.21 0.33 0.09 0.01 0.07 16 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 505.8895 629.6859 685.5468 Red. masses -- 3.5546 2.0823 1.0990 Frc consts -- 0.5360 0.4865 0.3043 IR Inten -- 0.8439 0.5547 1.3011 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 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 -0.01 3 6 -0.07 0.02 0.09 0.11 -0.11 0.12 -0.01 0.00 -0.02 4 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 -0.01 0.00 -0.02 5 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 0.01 -0.03 -0.01 6 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 -0.05 7 1 -0.25 0.07 0.25 0.24 -0.03 0.06 -0.03 0.00 0.00 8 1 0.25 0.06 -0.25 -0.24 -0.03 -0.06 -0.03 0.00 0.00 9 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 0.02 0.00 0.05 10 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 0.02 0.00 0.05 11 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 0.38 -0.11 -0.29 12 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 0.06 13 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 0.06 14 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 0.38 0.11 -0.29 15 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 -0.05 16 1 0.02 0.18 0.02 0.08 0.48 0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.6120 816.8466 876.4318 Red. masses -- 1.1438 1.2524 1.0229 Frc consts -- 0.3588 0.4924 0.4629 IR Inten -- 20.2683 0.3657 0.3654 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 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 3 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 4 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 5 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 6 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 7 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 8 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 9 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 10 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 11 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 12 1 -0.01 0.01 -0.02 -0.04 -0.02 0.03 -0.09 -0.42 0.26 13 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 14 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 15 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 16 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1410 923.2102 938.4183 Red. masses -- 1.2158 1.1517 1.0719 Frc consts -- 0.6012 0.5784 0.5561 IR Inten -- 2.3176 29.1842 0.9504 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 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 3 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 4 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 5 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 6 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 7 1 -0.08 0.02 0.07 -0.38 0.05 0.32 -0.01 -0.02 -0.03 8 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 9 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 10 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 11 1 0.29 0.05 -0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 12 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 13 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 14 1 0.29 -0.05 -0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 15 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 16 1 -0.34 0.20 0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3543 992.5574 1046.4139 Red. masses -- 1.4584 1.2843 1.0830 Frc consts -- 0.8326 0.7455 0.6987 IR Inten -- 4.6467 2.4801 1.3789 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 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 3 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 4 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 6 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 7 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 8 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 9 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.02 10 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 11 1 0.01 0.02 0.00 0.12 0.03 -0.05 0.32 0.07 -0.17 12 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 13 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 15 1 -0.15 -0.02 0.06 0.27 -0.11 0.42 -0.27 -0.06 0.16 16 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5460 1100.6367 1101.1438 Red. masses -- 1.5751 1.2070 1.3599 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1021 35.1608 0.0509 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 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 3 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 4 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 5 1 0.37 -0.22 0.02 -0.33 -0.05 0.10 -0.25 -0.19 0.15 6 1 0.21 0.11 0.36 -0.27 0.04 0.12 0.38 0.00 0.02 7 1 0.01 -0.21 -0.02 0.01 -0.04 -0.01 0.00 -0.14 -0.04 8 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 9 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 10 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 11 1 0.12 0.04 -0.06 -0.31 -0.09 0.15 -0.28 -0.10 0.13 12 1 0.20 0.01 -0.04 -0.35 -0.11 0.11 -0.31 -0.04 0.08 13 1 -0.20 0.01 0.04 -0.35 0.11 0.11 0.30 -0.04 -0.07 14 1 -0.12 0.04 0.06 -0.31 0.09 0.16 0.27 -0.10 -0.13 15 1 -0.21 0.11 -0.36 -0.26 -0.04 0.12 -0.39 0.00 -0.01 16 1 -0.37 -0.22 -0.02 -0.34 0.05 0.11 0.24 -0.18 -0.14 22 23 24 A A A Frequencies -- 1170.6521 1208.3158 1268.0040 Red. masses -- 1.4779 1.1968 1.1693 Frc consts -- 1.1933 1.0295 1.1077 IR Inten -- 0.0802 0.2401 0.4080 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 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 3 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 5 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 6 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 8 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 9 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 12 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 13 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 14 1 0.12 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 15 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 16 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6479 1370.8191 1393.0625 Red. masses -- 1.1973 1.2481 1.1026 Frc consts -- 1.2926 1.3818 1.2607 IR Inten -- 0.0222 0.4075 0.7264 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 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 3 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 4 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 5 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 6 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 7 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 8 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 9 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 10 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 11 1 0.08 0.39 0.16 0.02 -0.26 -0.17 -0.02 -0.17 -0.12 12 1 -0.07 0.38 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 13 1 -0.07 -0.38 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 14 1 0.08 -0.39 0.16 0.02 0.26 -0.17 0.02 -0.17 0.12 15 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 16 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6019 1484.0345 1540.5933 Red. masses -- 1.1157 1.8377 3.7952 Frc consts -- 1.2803 2.3846 5.3072 IR Inten -- 0.2969 0.9712 3.6783 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 0.03 -0.01 2 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 4 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 5 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 6 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 7 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 8 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 9 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 10 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 11 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 12 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 13 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 14 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 15 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 16 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.5300 1720.3859 3144.6020 Red. masses -- 6.6504 8.8678 1.0978 Frc consts -- 11.1848 15.4638 6.3960 IR Inten -- 3.8913 0.0634 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 2 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 4 6 -0.23 0.20 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 5 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 6 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 7 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 8 1 0.05 -0.36 -0.01 -0.07 0.01 0.01 0.05 0.04 0.06 9 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 10 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 11 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.24 -0.26 0.34 12 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 13 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 14 1 0.05 -0.03 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 15 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 16 1 -0.06 0.21 -0.09 -0.12 0.17 0.01 0.05 -0.06 0.16 34 35 36 A A A Frequencies -- 3149.0974 3150.5857 3174.1433 Red. masses -- 1.0938 1.0915 1.1086 Frc consts -- 6.3907 6.3832 6.5807 IR Inten -- 3.0290 0.7834 7.6604 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 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.16 0.18 0.54 0.13 0.15 0.44 0.00 0.00 -0.01 6 1 -0.04 -0.30 0.02 0.04 0.29 -0.02 0.01 0.05 -0.01 7 1 -0.13 0.12 -0.17 0.19 -0.17 0.25 0.03 -0.03 0.04 8 1 -0.14 -0.13 -0.19 -0.18 -0.16 -0.23 0.04 0.03 0.05 9 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 10 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 0.06 11 1 -0.02 0.02 -0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 12 1 0.00 -0.01 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 13 1 0.00 0.02 -0.03 -0.02 0.08 -0.12 -0.05 0.22 -0.33 14 1 -0.03 -0.03 -0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 15 1 -0.04 0.31 0.02 -0.03 0.27 0.02 0.01 -0.05 -0.01 16 1 0.15 -0.17 0.51 -0.14 0.16 -0.47 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.5586 3183.4297 3187.1773 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4425 6.4830 6.2884 IR Inten -- 12.3689 42.2205 18.2839 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 6 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 3 6 0.03 -0.02 0.03 0.03 -0.02 0.04 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.03 0.03 0.02 0.04 0.00 0.00 0.00 5 1 0.08 0.08 0.25 -0.07 -0.07 -0.22 0.02 0.03 0.06 6 1 0.03 0.21 -0.02 0.01 0.09 0.00 0.01 0.07 -0.01 7 1 -0.33 0.29 -0.42 -0.35 0.31 -0.45 0.04 -0.04 0.06 8 1 0.33 0.29 0.43 -0.35 -0.31 -0.45 0.04 0.04 0.06 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 11 1 0.00 0.00 0.01 -0.05 0.05 -0.07 -0.19 0.18 -0.29 12 1 0.00 0.02 0.03 0.01 0.02 0.04 0.09 0.28 0.49 13 1 0.00 0.01 -0.02 0.01 -0.02 0.04 0.09 -0.28 0.49 14 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.19 -0.18 -0.29 15 1 -0.03 0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 -0.01 16 1 -0.08 0.08 -0.25 -0.07 0.07 -0.22 0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.8231 3197.7722 3198.4877 Red. masses -- 1.0518 1.0550 1.0504 Frc consts -- 6.3292 6.3560 6.3315 IR Inten -- 2.3230 4.3778 40.5477 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 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.07 -0.11 -0.25 0.08 0.12 0.29 0.06 0.09 0.21 6 1 0.05 0.46 -0.07 0.07 0.61 -0.09 -0.04 -0.36 0.05 7 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 8 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 9 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 10 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 11 1 0.14 -0.14 0.21 0.04 -0.04 0.06 0.19 -0.18 0.27 12 1 -0.05 -0.16 -0.29 -0.01 -0.03 -0.05 -0.06 -0.20 -0.35 13 1 0.05 -0.16 0.29 -0.01 0.03 -0.06 0.06 -0.19 0.34 14 1 -0.14 -0.14 -0.21 0.04 0.04 0.06 -0.18 -0.18 -0.27 15 1 -0.05 0.46 0.07 0.06 -0.60 -0.09 0.04 -0.37 -0.05 16 1 0.07 -0.11 0.25 0.08 -0.13 0.29 -0.06 0.09 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38732 467.73368 735.37414 X 0.99964 0.00018 0.02692 Y -0.00018 1.00000 0.00000 Z -0.02692 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18518 0.11778 Rotational constants (GHZ): 4.37633 3.85848 2.45418 1 imaginary frequencies ignored. Zero-point vibrational energy 371822.6 (Joules/Mol) 88.86774 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.78 392.01 560.57 607.49 (Kelvin) 727.86 905.98 986.35 1049.75 1175.26 1260.99 1318.12 1328.29 1350.17 1416.26 1428.07 1505.55 1566.17 1583.57 1584.30 1684.31 1738.49 1824.37 1947.59 1972.30 2004.30 2007.96 2135.19 2216.57 2430.85 2475.25 4524.38 4530.84 4532.98 4566.88 4567.48 4580.24 4585.63 4598.07 4600.88 4601.90 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= 0.112360 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259451 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 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.923 10.988 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208087D-51 -51.681755 -119.001639 Total V=0 0.287525D+14 13.458675 30.989745 Vib (Bot) 0.528074D-64 -64.277305 -148.003964 Vib (Bot) 1 0.137822D+01 0.139317 0.320790 Vib (Bot) 2 0.792769D+00 -0.100854 -0.232224 Vib (Bot) 3 0.708417D+00 -0.149711 -0.344722 Vib (Bot) 4 0.460913D+00 -0.336381 -0.774545 Vib (Bot) 5 0.415159D+00 -0.381786 -0.879094 Vib (Bot) 6 0.323177D+00 -0.490559 -1.129554 Vib (V=0) 0.729668D+01 0.863126 1.987420 Vib (V=0) 1 0.196611D+01 0.293608 0.676057 Vib (V=0) 2 0.143727D+01 0.157540 0.362748 Vib (V=0) 3 0.136710D+01 0.135799 0.312689 Vib (V=0) 4 0.118003D+01 0.071893 0.165540 Vib (V=0) 5 0.114989D+01 0.060656 0.139666 Vib (V=0) 6 0.109535D+01 0.039554 0.091076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134819D+06 5.129753 11.811692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043661 0.000030221 0.000044789 2 6 0.000047998 -0.000076554 0.000011043 3 6 -0.000022332 0.000041669 0.000030135 4 6 0.000020861 0.000035683 -0.000053133 5 1 0.000009877 -0.000022111 -0.000010937 6 1 -0.000006081 -0.000004886 0.000007569 7 1 0.000012266 0.000006790 0.000007113 8 1 -0.000014676 0.000000708 -0.000004665 9 6 -0.000076662 -0.000070230 0.000029039 10 6 -0.000020530 0.000039930 -0.000058798 11 1 0.000016915 0.000014303 0.000004392 12 1 -0.000001899 -0.000001073 -0.000001436 13 1 -0.000005395 0.000005882 -0.000002416 14 1 -0.000004298 -0.000004123 -0.000011907 15 1 -0.000006021 0.000006142 0.000011410 16 1 0.000006315 -0.000002351 -0.000002199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076662 RMS 0.000028954 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074511 RMS 0.000014537 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 --- -0.09289 0.00177 0.01094 0.01116 0.01274 Eigenvalues --- 0.01739 0.01863 0.02079 0.02361 0.02541 Eigenvalues --- 0.03006 0.03080 0.03459 0.03903 0.04686 Eigenvalues --- 0.04718 0.05064 0.05350 0.05859 0.06370 Eigenvalues --- 0.06746 0.06949 0.08222 0.10107 0.11533 Eigenvalues --- 0.11635 0.13115 0.15546 0.30194 0.34586 Eigenvalues --- 0.34659 0.34683 0.35416 0.36048 0.36395 Eigenvalues --- 0.36573 0.37049 0.37425 0.46779 0.60190 Eigenvalues --- 0.60783 0.72374 Eigenvectors required to have negative eigenvalues: R7 R3 D1 D2 R13 1 -0.57193 -0.54840 0.21931 0.20718 0.15389 D17 D43 D39 R9 R1 1 -0.15137 0.15042 -0.14904 -0.13488 0.13212 Angle between quadratic step and forces= 83.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044558 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00004 0.00000 -0.00003 -0.00003 2.61134 R2 2.08021 -0.00002 0.00000 -0.00006 -0.00006 2.08015 R3 4.00463 -0.00004 0.00000 0.00020 0.00020 4.00483 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R5 2.61156 -0.00007 0.00000 -0.00023 -0.00023 2.61134 R6 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07659 R7 4.00454 -0.00006 0.00000 0.00029 0.00029 4.00483 R8 2.08015 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R9 2.64079 -0.00003 0.00000 0.00006 0.00006 2.64085 R10 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R11 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R12 4.47667 -0.00001 0.00000 -0.00039 -0.00039 4.47628 R13 2.61336 0.00005 0.00000 -0.00003 -0.00003 2.61333 R14 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R17 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 A1 2.11618 -0.00001 0.00000 -0.00003 -0.00003 2.11615 A2 1.73362 -0.00001 0.00000 0.00017 0.00017 1.73379 A3 2.09422 0.00001 0.00000 0.00016 0.00016 2.09438 A4 2.00275 -0.00001 0.00000 -0.00010 -0.00010 2.00265 A5 1.77393 0.00000 0.00000 0.00000 0.00000 1.77392 A6 2.09427 -0.00001 0.00000 0.00011 0.00011 2.09438 A7 1.73395 0.00001 0.00000 -0.00016 -0.00016 1.73379 A8 2.11607 0.00000 0.00000 0.00008 0.00008 2.11615 A9 1.77393 -0.00001 0.00000 -0.00001 -0.00001 1.77392 A10 2.00271 0.00000 0.00000 -0.00006 -0.00006 2.00265 A11 1.55123 0.00000 0.00000 -0.00016 -0.00016 1.55107 A12 2.11508 0.00001 0.00000 -0.00001 -0.00001 2.11507 A13 2.08822 -0.00001 0.00000 -0.00001 -0.00001 2.08820 A14 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06635 A15 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A16 2.08815 0.00000 0.00000 0.00005 0.00005 2.08820 A17 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A18 1.91881 -0.00001 0.00000 0.00003 0.00003 1.91884 A19 1.57346 0.00001 0.00000 0.00041 0.00041 1.57387 A20 1.58621 0.00001 0.00000 -0.00043 -0.00043 1.58578 A21 1.72125 -0.00001 0.00000 0.00035 0.00035 1.72161 A22 1.28703 0.00001 0.00000 0.00008 0.00008 1.28711 A23 2.05759 0.00000 0.00000 -0.00048 -0.00048 2.05711 A24 2.09433 0.00000 0.00000 -0.00009 -0.00009 2.09424 A25 2.09452 0.00000 0.00000 0.00004 0.00004 2.09455 A26 2.01194 0.00000 0.00000 0.00005 0.00005 2.01199 A27 1.91893 0.00000 0.00000 -0.00009 -0.00009 1.91884 A28 1.58583 -0.00001 0.00000 -0.00006 -0.00006 1.58578 A29 1.57428 0.00000 0.00000 -0.00041 -0.00041 1.57387 A30 2.09442 0.00001 0.00000 0.00013 0.00013 2.09455 A31 2.09413 0.00000 0.00000 0.00011 0.00011 2.09424 A32 2.01201 0.00000 0.00000 -0.00001 -0.00001 2.01199 D1 0.60427 0.00001 0.00000 -0.00008 -0.00008 0.60419 D2 -2.71669 0.00002 0.00000 0.00018 0.00018 -2.71651 D3 -1.04325 -0.00001 0.00000 0.00016 0.00016 -1.04308 D4 1.91898 0.00000 0.00000 0.00042 0.00042 1.91940 D5 -2.95125 -0.00001 0.00000 -0.00001 -0.00001 -2.95126 D6 0.01098 0.00000 0.00000 0.00025 0.00025 0.01123 D7 0.90563 -0.00001 0.00000 -0.00088 -0.00088 0.90475 D8 3.03833 -0.00001 0.00000 -0.00080 -0.00080 3.03753 D9 -1.23282 -0.00001 0.00000 -0.00074 -0.00074 -1.23356 D10 3.06001 0.00000 0.00000 -0.00065 -0.00065 3.05936 D11 -1.09048 0.00000 0.00000 -0.00056 -0.00056 -1.09105 D12 0.92156 0.00000 0.00000 -0.00051 -0.00051 0.92105 D13 2.95110 0.00000 0.00000 0.00015 0.00015 2.95126 D14 -0.01164 0.00001 0.00000 0.00041 0.00041 -0.01123 D15 1.04286 0.00000 0.00000 0.00023 0.00023 1.04308 D16 -1.91989 0.00001 0.00000 0.00049 0.00049 -1.91940 D17 -0.60469 0.00000 0.00000 0.00050 0.00050 -0.60419 D18 2.71575 0.00000 0.00000 0.00076 0.00076 2.71651 D19 -0.90384 -0.00001 0.00000 -0.00091 -0.00091 -0.90474 D20 1.23437 0.00000 0.00000 -0.00081 -0.00081 1.23356 D21 -3.03670 -0.00001 0.00000 -0.00083 -0.00083 -3.03753 D22 -3.05839 -0.00001 0.00000 -0.00097 -0.00097 -3.05936 D23 -0.92018 0.00000 0.00000 -0.00087 -0.00087 -0.92105 D24 1.09194 0.00000 0.00000 -0.00089 -0.00089 1.09105 D25 1.21676 -0.00001 0.00000 -0.00087 -0.00087 1.21588 D26 -2.92822 0.00000 0.00000 -0.00077 -0.00077 -2.92900 D27 -0.91610 0.00000 0.00000 -0.00079 -0.00079 -0.91690 D28 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D29 -2.96435 0.00000 0.00000 -0.00032 -0.00032 -2.96467 D30 2.96498 0.00000 0.00000 -0.00032 -0.00032 2.96467 D31 0.00057 -0.00001 0.00000 -0.00057 -0.00057 0.00000 D32 -0.00100 0.00000 0.00000 0.00100 0.00100 0.00000 D33 -1.80183 0.00000 0.00000 0.00106 0.00106 -1.80077 D34 1.78513 0.00000 0.00000 0.00049 0.00049 1.78562 D35 -0.45714 0.00000 0.00000 0.00080 0.00080 -0.45633 D36 -2.25797 0.00000 0.00000 0.00086 0.00086 -2.25710 D37 1.32900 0.00000 0.00000 0.00029 0.00029 1.32929 D38 -1.78613 -0.00001 0.00000 0.00051 0.00051 -1.78562 D39 2.69622 0.00000 0.00000 0.00057 0.00057 2.69679 D40 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 D41 1.80028 0.00000 0.00000 0.00050 0.00050 1.80077 D42 -0.00056 0.00000 0.00000 0.00056 0.00056 0.00000 D43 -2.69677 -0.00001 0.00000 -0.00002 -0.00002 -2.69679 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001656 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-3.311274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,9) 2.1192 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.382 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,10) 2.1191 -DE/DX = -0.0001 ! ! R8 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1018 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1018 -DE/DX = 0.0 ! ! R12 R(5,9) 2.369 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3829 -DE/DX = 0.0 ! ! R14 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0996 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0996 -DE/DX = 0.0 ! ! R17 R(10,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.2479 -DE/DX = 0.0 ! ! A2 A(4,1,9) 99.329 -DE/DX = 0.0 ! ! A3 A(4,1,15) 119.9899 -DE/DX = 0.0 ! ! A4 A(5,1,15) 114.749 -DE/DX = 0.0 ! ! A5 A(9,1,15) 101.6384 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.9927 -DE/DX = 0.0 ! ! A7 A(3,2,10) 99.3481 -DE/DX = 0.0 ! ! A8 A(3,2,16) 121.242 -DE/DX = 0.0 ! ! A9 A(6,2,10) 101.6389 -DE/DX = 0.0 ! ! A10 A(6,2,16) 114.7466 -DE/DX = 0.0 ! ! A11 A(10,2,16) 88.879 -DE/DX = 0.0 ! ! A12 A(2,3,4) 121.1849 -DE/DX = 0.0 ! ! A13 A(2,3,7) 119.6459 -DE/DX = 0.0 ! ! A14 A(4,3,7) 118.3939 -DE/DX = 0.0 ! ! A15 A(1,4,3) 121.1841 -DE/DX = 0.0 ! ! A16 A(1,4,8) 119.6424 -DE/DX = 0.0 ! ! A17 A(3,4,8) 118.3938 -DE/DX = 0.0 ! ! A18 A(1,9,10) 109.9399 -DE/DX = 0.0 ! ! A19 A(1,9,11) 90.1527 -DE/DX = 0.0 ! ! A20 A(1,9,12) 90.8832 -DE/DX = 0.0 ! ! A21 A(5,9,10) 98.6206 -DE/DX = 0.0 ! ! A22 A(5,9,11) 73.7414 -DE/DX = 0.0 ! ! A23 A(5,9,12) 117.8911 -DE/DX = 0.0 ! ! A24 A(10,9,11) 119.9962 -DE/DX = 0.0 ! ! A25 A(10,9,12) 120.0069 -DE/DX = 0.0 ! ! A26 A(11,9,12) 115.2756 -DE/DX = 0.0 ! ! A27 A(2,10,9) 109.9466 -DE/DX = 0.0 ! ! A28 A(2,10,13) 90.8616 -DE/DX = 0.0 ! ! A29 A(2,10,14) 90.1995 -DE/DX = 0.0 ! ! A30 A(9,10,13) 120.0013 -DE/DX = 0.0 ! ! A31 A(9,10,14) 119.985 -DE/DX = 0.0 ! ! A32 A(13,10,14) 115.2794 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 34.6219 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -155.6549 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -59.7737 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 109.9495 -DE/DX = 0.0 ! ! D5 D(15,1,4,3) -169.0939 -DE/DX = 0.0 ! ! D6 D(15,1,4,8) 0.6293 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 51.8888 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 174.0832 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -70.6352 -DE/DX = 0.0 ! ! D10 D(15,1,9,10) 175.3256 -DE/DX = 0.0 ! ! D11 D(15,1,9,11) -62.48 -DE/DX = 0.0 ! ! D12 D(15,1,9,12) 52.8015 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 169.0858 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.6669 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 59.7512 -DE/DX = 0.0 ! ! D16 D(10,2,3,7) -110.0016 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -34.646 -DE/DX = 0.0 ! ! D18 D(16,2,3,7) 155.6012 -DE/DX = 0.0 ! ! D19 D(3,2,10,9) -51.786 -DE/DX = 0.0 ! ! D20 D(3,2,10,13) 70.7241 -DE/DX = 0.0 ! ! D21 D(3,2,10,14) -173.9899 -DE/DX = 0.0 ! ! D22 D(6,2,10,9) -175.2326 -DE/DX = 0.0 ! ! D23 D(6,2,10,13) -52.7225 -DE/DX = 0.0 ! ! D24 D(6,2,10,14) 62.5634 -DE/DX = 0.0 ! ! D25 D(16,2,10,9) 69.7151 -DE/DX = 0.0 ! ! D26 D(16,2,10,13) -167.7748 -DE/DX = 0.0 ! ! D27 D(16,2,10,14) -52.4889 -DE/DX = 0.0 ! ! D28 D(2,3,4,1) 0.0034 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -169.8446 -DE/DX = 0.0 ! ! D30 D(7,3,4,1) 169.8809 -DE/DX = 0.0 ! ! D31 D(7,3,4,8) 0.0329 -DE/DX = 0.0 ! ! D32 D(1,9,10,2) -0.0575 -DE/DX = 0.0 ! ! D33 D(1,9,10,13) -103.2375 -DE/DX = 0.0 ! ! D34 D(1,9,10,14) 102.2806 -DE/DX = 0.0 ! ! D35 D(5,9,10,2) -26.1919 -DE/DX = 0.0 ! ! D36 D(5,9,10,13) -129.372 -DE/DX = 0.0 ! ! D37 D(5,9,10,14) 76.1462 -DE/DX = 0.0 ! ! D38 D(11,9,10,2) -102.3377 -DE/DX = 0.0 ! ! D39 D(11,9,10,13) 154.4822 -DE/DX = 0.0 ! ! D40 D(11,9,10,14) 0.0003 -DE/DX = 0.0 ! ! D41 D(12,9,10,2) 103.1482 -DE/DX = 0.0 ! ! D42 D(12,9,10,13) -0.0318 -DE/DX = 0.0 ! ! D43 D(12,9,10,14) -154.5137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RAM1|ZDO|C6H10|LX1311|01-Dec-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-2.0789911484,0.0693282735,1.8829386965|C,-1.75 84289459,2.3488164559,0.2391899709|C,-1.7116358947,1.0728842474,-0.289 6545325|C,-1.8699797016,-0.0532730388,0.5224754569|H,-2.661776073,0.90 5877446,2.2980343804|H,-1.4561231753,3.2090828521,-0.3741037753|H,-1.3 80807912,0.9260496451,-1.3303494779|H,-1.6573580772,-1.0445527399,0.09 09390205|C,-0.303379271,1.0980054334,2.4119569371|C,-0.1472074075,2.21 30057372,1.6089152544|H,-0.6716791456,1.2097055066,3.4426712162|H,0.29 59730314,0.1956912143,2.2227266644|H,0.5767597351,2.197551628,0.781355 3675|H,-0.3913264422,3.2115896559,2.0010143079|H,-2.0224481679,-0.8174 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