Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6424. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels- Alder Freeze.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=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=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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 -1.20729 -0.20096 0.02107 H -0.65352 0.72709 0.02107 H -0.57171 -1.0746 0.02107 C -2.54086 -0.2706 0.02107 H -3.0447 -1.24252 0.02107 C -3.45044 0.88206 0.02107 C -3.07262 2.16285 0.02107 H -3.77453 2.98411 0.02107 H -4.5129 0.61815 0.02107 H -2.04124 2.4856 0.02107 C -2.68264 1.42572 -2.02124 C -1.84493 0.39621 -2.00232 H -3.75784 1.31882 -2.06699 H -2.36009 2.45756 -1.99248 H -0.76973 0.50311 -1.95657 H -2.16748 -0.63563 -2.03108 Add virtual bond connecting atoms H14 and H10 Dist= 3.85D+00. Add virtual bond connecting atoms H15 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H15 and H2 Dist= 3.77D+00. Add virtual bond connecting atoms H16 and C4 Dist= 4.00D+00. The following ModRedundant input section has been read: B 1 12 F B 7 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3354 estimate D2E/DX2 ! ! R4 R(1,12) 2.2039 Frozen ! ! R5 R(1,15) 2.1444 estimate D2E/DX2 ! ! R6 R(2,15) 1.9937 estimate D2E/DX2 ! ! R7 R(4,5) 1.0948 estimate D2E/DX2 ! ! R8 R(4,6) 1.4683 estimate D2E/DX2 ! ! R9 R(4,16) 2.1175 estimate D2E/DX2 ! ! R10 R(6,7) 1.3354 estimate D2E/DX2 ! ! R11 R(6,9) 1.0947 estimate D2E/DX2 ! ! R12 R(7,8) 1.0804 estimate D2E/DX2 ! ! R13 R(7,10) 1.0807 estimate D2E/DX2 ! ! R14 R(7,11) 2.206 Frozen ! ! R15 R(10,14) 2.0388 estimate D2E/DX2 ! ! R16 R(11,12) 1.3274 estimate D2E/DX2 ! ! R17 R(11,13) 1.0815 estimate D2E/DX2 ! ! R18 R(11,14) 1.0815 estimate D2E/DX2 ! ! R19 R(12,15) 1.0815 estimate D2E/DX2 ! ! R20 R(12,16) 1.0815 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1388 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8143 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0468 estimate D2E/DX2 ! ! A4 A(3,1,15) 98.3642 estimate D2E/DX2 ! ! A5 A(4,1,15) 102.7619 estimate D2E/DX2 ! ! A6 A(1,4,5) 120.3913 estimate D2E/DX2 ! ! A7 A(1,4,6) 125.288 estimate D2E/DX2 ! ! A8 A(1,4,16) 80.3808 estimate D2E/DX2 ! ! A9 A(5,4,6) 114.3207 estimate D2E/DX2 ! ! A10 A(5,4,16) 85.8775 estimate D2E/DX2 ! ! A11 A(6,4,16) 104.1555 estimate D2E/DX2 ! ! A12 A(4,6,7) 125.2872 estimate D2E/DX2 ! ! A13 A(4,6,9) 114.328 estimate D2E/DX2 ! ! A14 A(7,6,9) 120.3848 estimate D2E/DX2 ! ! A15 A(6,7,8) 123.0452 estimate D2E/DX2 ! ! A16 A(6,7,10) 123.8123 estimate D2E/DX2 ! ! A17 A(8,7,10) 113.1425 estimate D2E/DX2 ! ! A18 A(7,10,14) 81.1785 estimate D2E/DX2 ! ! A19 A(12,11,13) 123.4617 estimate D2E/DX2 ! ! A20 A(12,11,14) 123.4617 estimate D2E/DX2 ! ! A21 A(13,11,14) 113.0766 estimate D2E/DX2 ! ! A22 A(11,12,15) 123.4617 estimate D2E/DX2 ! ! A23 A(11,12,16) 123.4617 estimate D2E/DX2 ! ! A24 A(15,12,16) 113.0766 estimate D2E/DX2 ! ! A25 A(10,14,11) 94.9351 estimate D2E/DX2 ! ! A26 A(1,15,12) 78.6787 estimate D2E/DX2 ! ! A27 A(2,15,12) 96.3742 estimate D2E/DX2 ! ! A28 A(4,16,12) 82.0879 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,16) 100.5987 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,16) -79.4013 estimate D2E/DX2 ! ! D7 D(15,1,4,5) 108.9829 estimate D2E/DX2 ! ! D8 D(15,1,4,6) -71.0171 estimate D2E/DX2 ! ! D9 D(15,1,4,16) 29.5816 estimate D2E/DX2 ! ! D10 D(3,1,15,12) 123.3636 estimate D2E/DX2 ! ! D11 D(4,1,15,12) -3.3954 estimate D2E/DX2 ! ! D12 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D13 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D16 D(16,4,6,7) -88.1302 estimate D2E/DX2 ! ! D17 D(16,4,6,9) 91.8698 estimate D2E/DX2 ! ! D18 D(1,4,16,12) -67.6968 estimate D2E/DX2 ! ! D19 D(5,4,16,12) 170.5229 estimate D2E/DX2 ! ! D20 D(6,4,16,12) 56.4647 estimate D2E/DX2 ! ! D21 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D22 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D23 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D24 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D25 D(6,7,10,14) 91.9473 estimate D2E/DX2 ! ! D26 D(8,7,10,14) -88.0527 estimate D2E/DX2 ! ! D27 D(7,10,14,11) -55.5866 estimate D2E/DX2 ! ! D28 D(13,11,12,15) 179.9997 estimate D2E/DX2 ! ! D29 D(13,11,12,16) 0.0 estimate D2E/DX2 ! ! D30 D(14,11,12,15) 0.0 estimate D2E/DX2 ! ! D31 D(14,11,12,16) -179.9997 estimate D2E/DX2 ! ! D32 D(12,11,14,10) -79.6355 estimate D2E/DX2 ! ! D33 D(13,11,14,10) 100.3648 estimate D2E/DX2 ! ! D34 D(11,12,15,1) 107.5935 estimate D2E/DX2 ! ! D35 D(11,12,15,2) 83.2519 estimate D2E/DX2 ! ! D36 D(16,12,15,1) -72.4068 estimate D2E/DX2 ! ! D37 D(16,12,15,2) -96.7484 estimate D2E/DX2 ! ! D38 D(11,12,16,4) -79.1696 estimate D2E/DX2 ! ! D39 D(15,12,16,4) 100.8306 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207292 -0.200963 0.021071 2 1 0 -0.653515 0.727086 0.021071 3 1 0 -0.571711 -1.074605 0.021071 4 6 0 -2.540864 -0.270604 0.021071 5 1 0 -3.044702 -1.242524 0.021071 6 6 0 -3.450440 0.882055 0.021071 7 6 0 -3.072623 2.162845 0.021071 8 1 0 -3.774534 2.984114 0.021071 9 1 0 -4.512899 0.618151 0.021071 10 1 0 -2.041244 2.485603 0.021071 11 6 0 -2.682644 1.425716 -2.021236 12 6 0 -1.844925 0.396214 -2.002320 13 1 0 -3.757843 1.318821 -2.066992 14 1 0 -2.360089 2.457560 -1.992481 15 1 0 -0.769727 0.503109 -1.956569 16 1 0 -2.167480 -0.635630 -2.031081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080377 1.803547 0.000000 4 C 1.335389 2.134824 2.126965 0.000000 5 H 2.112090 3.097925 2.478685 1.094752 0.000000 6 C 2.490912 2.801215 3.480747 1.468316 2.162975 7 C 3.011154 2.813092 4.090922 2.490872 3.405483 8 H 4.090898 3.851615 5.170230 3.480680 4.289187 9 H 3.405582 3.860921 4.289334 2.163055 2.370172 10 H 2.813026 2.240128 3.851572 2.801124 3.860811 11 C 2.998961 2.962510 3.857287 2.658688 3.379587 12 C 2.203930 2.371296 2.806865 2.241225 2.866886 13 H 3.629746 3.787744 4.498881 2.892631 3.380690 14 H 3.528608 3.156156 4.441719 3.395577 4.267751 15 H 2.144351 1.993672 2.537607 2.765252 3.483362 16 H 2.306994 2.891437 2.636380 2.117542 2.312826 6 7 8 9 10 6 C 0.000000 7 C 1.335353 0.000000 8 H 2.126897 1.080353 0.000000 9 H 1.094744 2.111984 2.478500 0.000000 10 H 2.134760 1.080701 1.803554 3.097815 0.000000 11 C 2.248576 2.206006 2.791388 2.858848 2.388676 12 C 2.628275 2.953361 3.809820 3.355809 2.915167 13 H 2.155288 2.354126 2.670859 2.328316 2.944163 14 H 2.779473 2.156143 2.516407 3.474537 2.038833 15 H 3.352743 3.459641 4.369819 4.235049 3.075402 16 H 2.856690 3.586373 4.460549 3.359209 3.737560 11 12 13 14 15 11 C 0.000000 12 C 1.327406 0.000000 13 H 1.081467 2.124768 0.000000 14 H 1.081467 2.124768 1.804437 0.000000 15 H 2.124768 1.081467 3.099422 2.520004 0.000000 16 H 2.124768 1.081467 2.520004 3.099421 1.804437 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 1.532958 -0.506198 0.573844 2 1 0 1.142766 -0.206516 1.536073 3 1 0 2.612157 -0.485055 0.528061 4 6 0 0.767209 -0.867363 -0.458848 5 1 0 1.222684 -1.161259 -1.409978 6 6 0 -0.700350 -0.913871 -0.451230 7 6 0 -1.476644 -0.601582 0.589448 8 1 0 -2.555409 -0.648832 0.554853 9 1 0 -1.146267 -1.236314 -1.397620 10 1 0 -1.096207 -0.277487 1.547648 11 6 0 -0.720893 1.319247 -0.188829 12 6 0 0.606049 1.349445 -0.170961 13 1 0 -1.299764 1.063101 -1.065681 14 1 0 -1.334204 1.548267 0.671967 15 1 0 1.184920 1.605596 0.705890 16 1 0 1.219359 1.120430 -1.031758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7375858 3.9020397 2.7536106 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 146.7741943221 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(RPM6) = 0.152369772497 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0072 ********************************************************************** 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 -- -1.09758 -0.96605 -0.93279 -0.81747 -0.73526 Alpha occ. eigenvalues -- -0.68076 -0.63017 -0.57945 -0.54276 -0.52373 Alpha occ. eigenvalues -- -0.52022 -0.45898 -0.45449 -0.43880 -0.42287 Alpha occ. eigenvalues -- -0.34545 -0.31836 Alpha virt. eigenvalues -- 0.01274 0.06588 0.07587 0.16279 0.18905 Alpha virt. eigenvalues -- 0.21219 0.21274 0.21438 0.21626 0.22577 Alpha virt. eigenvalues -- 0.22712 0.23051 0.23280 0.24368 0.25035 Alpha virt. eigenvalues -- 0.25283 0.25483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.299843 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844668 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854485 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.106727 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864480 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107275 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.298515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854800 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864607 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845181 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.316741 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.319482 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.855550 0.000000 0.000000 0.000000 14 H 0.000000 0.856844 0.000000 0.000000 15 H 0.000000 0.000000 0.856586 0.000000 16 H 0.000000 0.000000 0.000000 0.854215 Mulliken charges: 1 1 C -0.299843 2 H 0.155332 3 H 0.145515 4 C -0.106727 5 H 0.135520 6 C -0.107275 7 C -0.298515 8 H 0.145200 9 H 0.135393 10 H 0.154819 11 C -0.316741 12 C -0.319482 13 H 0.144450 14 H 0.143156 15 H 0.143414 16 H 0.145785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001004 4 C 0.028793 6 C 0.028118 7 C 0.001504 11 C -0.029135 12 C -0.030283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0227 Y= -0.5610 Z= 0.1651 Tot= 0.5852 N-N= 1.467741943221D+02 E-N=-2.511926788692D+02 KE=-2.112060171787D+01 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 0.015375586 -0.004504907 0.027241856 2 1 0.002825621 0.001723205 0.007558711 3 1 0.000493378 -0.000901706 0.000678917 4 6 -0.020601945 -0.008734099 0.038477018 5 1 -0.000428066 -0.000392195 0.001024049 6 6 -0.013570449 -0.017518096 0.037793271 7 6 -0.000683550 0.015711815 0.025593792 8 1 -0.000776704 0.000692771 0.000886811 9 1 -0.000426701 -0.000342309 0.001078983 10 1 0.002243235 0.002165865 0.007195907 11 6 -0.002288152 0.015721019 -0.042529340 12 6 0.015640865 -0.005222457 -0.045524916 13 1 -0.002803824 -0.000099207 -0.017061821 14 1 0.002516350 0.002607020 -0.011179796 15 1 0.003319084 0.002268259 -0.011639619 16 1 -0.000834728 -0.003174977 -0.019593823 ------------------------------------------------------------------- Cartesian Forces: Max 0.045524916 RMS 0.015361334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047450238 RMS 0.011224760 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00906 0.01639 0.01827 0.02243 0.02280 Eigenvalues --- 0.02672 0.02817 0.02988 0.03609 0.04063 Eigenvalues --- 0.04372 0.04491 0.05405 0.05587 0.07648 Eigenvalues --- 0.09752 0.12027 0.12530 0.13746 0.15091 Eigenvalues --- 0.15177 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18324 0.30031 0.32330 0.33511 0.33829 Eigenvalues --- 0.34230 0.34269 0.34270 0.35393 0.35818 Eigenvalues --- 0.35949 0.35952 0.52112 0.54061 0.58413 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.67543267D-02 EMin= 9.06252923D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.09863517 RMS(Int)= 0.00456672 Iteration 2 RMS(Cart)= 0.00490215 RMS(Int)= 0.00118280 Iteration 3 RMS(Cart)= 0.00001899 RMS(Int)= 0.00118266 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00118266 Iteration 1 RMS(Cart)= 0.00022645 RMS(Int)= 0.00014474 Iteration 2 RMS(Cart)= 0.00008541 RMS(Int)= 0.00016060 Iteration 3 RMS(Cart)= 0.00003562 RMS(Int)= 0.00017537 Iteration 4 RMS(Cart)= 0.00001653 RMS(Int)= 0.00018341 Iteration 5 RMS(Cart)= 0.00000830 RMS(Int)= 0.00018761 Iteration 6 RMS(Cart)= 0.00000436 RMS(Int)= 0.00018983 Iteration 7 RMS(Cart)= 0.00000234 RMS(Int)= 0.00019101 Iteration 8 RMS(Cart)= 0.00000127 RMS(Int)= 0.00019165 Iteration 9 RMS(Cart)= 0.00000069 RMS(Int)= 0.00019200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00325 0.00000 0.00702 0.00733 2.04959 R2 2.04162 0.00102 0.00000 0.00194 0.00194 2.04356 R3 2.52352 0.01309 0.00000 0.00981 0.01079 2.53431 R4 4.16482 0.02844 0.00000 0.00000 0.00000 4.16482 R5 4.05224 0.01128 0.00000 -0.00807 -0.00629 4.04594 R6 3.76749 0.00465 0.00000 -0.01243 -0.01215 3.75535 R7 2.06878 0.00055 0.00000 0.00108 0.00108 2.06987 R8 2.77471 -0.00190 0.00000 -0.02031 -0.02018 2.75453 R9 4.00157 0.04356 0.00000 0.21165 0.21121 4.21279 R10 2.52345 0.01466 0.00000 0.01341 0.01437 2.53783 R11 2.06877 0.00050 0.00000 0.00099 0.00099 2.06975 R12 2.04157 0.00103 0.00000 0.00197 0.00197 2.04354 R13 2.04223 0.00649 0.00000 0.01844 0.01893 2.06116 R14 4.16875 0.04745 0.00000 0.00000 0.00000 4.16875 R15 3.85284 0.01825 0.00000 0.01845 0.01618 3.86902 R16 2.50843 0.02657 0.00000 0.04221 0.04198 2.55041 R17 2.04368 0.00352 0.00000 0.00673 0.00673 2.05041 R18 2.04368 -0.00599 0.00000 -0.01585 -0.01735 2.02633 R19 2.04368 0.00103 0.00000 -0.00968 -0.01002 2.03366 R20 2.04368 0.01206 0.00000 0.02669 0.02497 2.06864 A1 1.97465 0.00226 0.00000 0.00165 0.00073 1.97537 A2 2.16097 0.00071 0.00000 0.01751 0.01672 2.17769 A3 2.14757 -0.00297 0.00000 -0.01915 -0.01977 2.12780 A4 1.71678 -0.00722 0.00000 -0.03802 -0.03677 1.68001 A5 1.79353 0.01252 0.00000 0.10024 0.09942 1.89295 A6 2.10123 0.00220 0.00000 0.01127 0.01139 2.11262 A7 2.18669 0.00157 0.00000 -0.01587 -0.01764 2.16904 A8 1.40291 -0.00867 0.00000 -0.05734 -0.05741 1.34550 A9 1.99527 -0.00378 0.00000 0.00459 0.00548 2.00075 A10 1.49885 0.00934 0.00000 0.05164 0.05098 1.54982 A11 1.81786 0.00091 0.00000 -0.02288 -0.02357 1.79429 A12 2.18667 -0.00709 0.00000 -0.04281 -0.04434 2.14233 A13 1.99540 0.00331 0.00000 0.02052 0.01878 2.01418 A14 2.10111 0.00378 0.00000 0.02230 0.02080 2.12191 A15 2.14754 -0.00164 0.00000 -0.01720 -0.01967 2.12788 A16 2.16093 0.00299 0.00000 0.03332 0.03095 2.19188 A17 1.97471 -0.00135 0.00000 -0.01612 -0.01849 1.95622 A18 1.41683 0.03009 0.00000 0.08992 0.09175 1.50858 A19 2.15481 -0.00078 0.00000 0.00081 -0.00069 2.15413 A20 2.15481 0.00154 0.00000 -0.00167 -0.00244 2.15238 A21 1.97356 -0.00077 0.00000 0.00085 -0.00076 1.97280 A22 2.15481 -0.00596 0.00000 -0.03274 -0.03194 2.12287 A23 2.15481 0.00663 0.00000 0.01322 0.01061 2.16542 A24 1.97356 -0.00067 0.00000 0.01951 0.01932 1.99287 A25 1.65693 -0.00741 0.00000 -0.06640 -0.06743 1.58950 A26 1.37320 0.00936 0.00000 0.00512 0.00439 1.37759 A27 1.68205 0.00510 0.00000 -0.01115 -0.01195 1.67010 A28 1.43270 0.01070 0.00000 0.02610 0.02406 1.45676 D1 3.14159 0.00333 0.00000 0.04244 0.04182 -3.09977 D2 0.00000 0.00317 0.00000 0.08692 0.08636 0.08636 D3 1.75578 -0.00174 0.00000 0.02004 0.02063 1.77641 D4 0.00000 -0.00027 0.00000 -0.03640 -0.03645 -0.03645 D5 3.14159 -0.00042 0.00000 0.00808 0.00809 -3.13350 D6 -1.38581 -0.00534 0.00000 -0.05880 -0.05764 -1.44345 D7 1.90211 -0.00129 0.00000 -0.01715 -0.01739 1.88472 D8 -1.23948 -0.00144 0.00000 0.02732 0.02715 -1.21233 D9 0.51630 -0.00636 0.00000 -0.03956 -0.03858 0.47772 D10 2.15310 0.00250 0.00000 0.02696 0.02725 2.18035 D11 -0.05926 0.00414 0.00000 0.02730 0.02874 -0.03052 D12 0.00000 0.00889 0.00000 0.07712 0.07587 0.07587 D13 3.14159 0.00136 0.00000 -0.02721 -0.02746 3.11413 D14 3.14159 0.00874 0.00000 0.11922 0.11786 -3.02374 D15 0.00000 0.00121 0.00000 0.01490 0.01452 0.01452 D16 -1.53816 0.01870 0.00000 0.16824 0.16587 -1.37229 D17 1.60343 0.01118 0.00000 0.06392 0.06254 1.66597 D18 -1.18153 0.00963 0.00000 0.08494 0.08278 -1.09875 D19 2.97619 0.00799 0.00000 0.07503 0.07414 3.05032 D20 0.98550 0.00958 0.00000 0.05846 0.05751 1.04301 D21 3.14159 -0.00017 0.00000 -0.03269 -0.03207 3.10952 D22 0.00000 -0.00464 0.00000 -0.16971 -0.17115 -0.17115 D23 0.00000 0.00778 0.00000 0.07751 0.07752 0.07752 D24 3.14159 0.00331 0.00000 -0.05952 -0.06156 3.08003 D25 1.60478 0.01075 0.00000 0.17372 0.17709 1.78188 D26 -1.53681 0.00668 0.00000 0.04881 0.04976 -1.48705 D27 -0.97017 0.01284 0.00000 0.07713 0.07872 -0.89145 D28 3.14159 -0.00948 0.00000 -0.15018 -0.14896 2.99263 D29 0.00000 -0.01344 0.00000 -0.07656 -0.07671 -0.07671 D30 0.00000 -0.00812 0.00000 -0.04978 -0.04780 -0.04780 D31 -3.14159 -0.01209 0.00000 0.02384 0.02444 -3.11714 D32 -1.38990 0.00533 0.00000 0.01542 0.01581 -1.37409 D33 1.75170 0.00656 0.00000 0.10647 0.10753 1.85922 D34 1.87786 0.00454 0.00000 0.05408 0.05338 1.93124 D35 1.45302 0.00216 0.00000 0.03836 0.03830 1.49131 D36 -1.26374 0.00813 0.00000 -0.01268 -0.01221 -1.27595 D37 -1.68858 0.00576 0.00000 -0.02840 -0.02729 -1.71587 D38 -1.38177 -0.01050 0.00000 -0.09596 -0.09751 -1.47928 D39 1.75983 -0.01409 0.00000 -0.02920 -0.03009 1.72974 Item Value Threshold Converged? Maximum Force 0.031546 0.000450 NO RMS Force 0.008403 0.000300 NO Maximum Displacement 0.408572 0.001800 NO RMS Displacement 0.099030 0.001200 NO Predicted change in Energy=-2.939318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228808 -0.191221 0.014303 2 1 0 -0.689981 0.750060 0.014939 3 1 0 -0.577826 -1.054337 -0.012000 4 6 0 -2.560239 -0.310431 0.122159 5 1 0 -3.038468 -1.295340 0.153607 6 6 0 -3.485474 0.815497 0.152654 7 6 0 -3.087298 2.087585 -0.011010 8 1 0 -3.789074 2.910328 -0.015016 9 1 0 -4.546189 0.550392 0.217571 10 1 0 -2.052323 2.431326 -0.029477 11 6 0 -2.629792 1.518105 -2.092558 12 6 0 -1.839921 0.426807 -2.011006 13 1 0 -3.696887 1.470616 -2.283200 14 1 0 -2.252763 2.521545 -2.065039 15 1 0 -0.768273 0.508560 -1.956022 16 1 0 -2.209221 -0.602538 -2.059878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084594 0.000000 3 H 1.081406 1.808080 0.000000 4 C 1.341101 2.152673 2.121640 0.000000 5 H 2.124466 3.117416 2.477957 1.095326 0.000000 6 C 2.474908 2.799649 3.460898 1.457637 2.157649 7 C 2.940678 2.745319 4.021085 2.458863 3.387280 8 H 4.021870 3.777835 5.102029 3.449948 4.275452 9 H 3.405338 3.866687 4.286696 2.166591 2.384122 10 H 2.749154 2.164395 3.784745 2.792526 3.859280 11 C 3.053427 2.965520 3.893166 2.872865 3.623223 12 C 2.203927 2.351874 2.789748 2.369128 3.014607 13 H 3.759207 3.852549 4.611104 3.201538 3.744604 14 H 3.568087 3.147500 4.450541 3.591443 4.484232 15 H 2.141020 1.987244 2.501627 2.863690 3.585858 16 H 2.330798 2.905594 2.656949 2.229310 2.463157 6 7 8 9 10 6 C 0.000000 7 C 1.342959 0.000000 8 H 2.123348 1.081393 0.000000 9 H 1.095267 2.131566 2.489301 0.000000 10 H 2.167486 1.090720 1.801654 3.133418 0.000000 11 C 2.503363 2.206006 2.756520 3.153687 2.328894 12 C 2.745970 2.883421 3.735111 3.507950 2.826600 13 H 2.531256 2.432097 2.688109 2.796780 2.950732 14 H 3.057506 2.259160 2.591139 3.788873 2.047395 15 H 3.453101 3.413835 4.319865 4.358773 3.009550 16 H 2.921462 3.493657 4.360920 3.460843 3.653967 11 12 13 14 15 11 C 0.000000 12 C 1.349621 0.000000 13 H 1.085031 2.147545 0.000000 14 H 1.072288 2.135717 1.799317 0.000000 15 H 2.122045 1.076168 3.099900 2.503538 0.000000 16 H 2.162191 1.094679 2.561443 3.124390 1.822541 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 1.571569 -0.161632 0.583360 2 1 0 1.110430 0.126468 1.521813 3 1 0 2.623378 0.084472 0.532684 4 6 0 0.952390 -0.832871 -0.398785 5 1 0 1.488865 -1.126920 -1.307337 6 6 0 -0.462582 -1.182808 -0.388544 7 6 0 -1.302213 -0.785297 0.581272 8 1 0 -2.355768 -1.028195 0.560426 9 1 0 -0.822845 -1.709350 -1.278811 10 1 0 -1.010177 -0.306670 1.516848 11 6 0 -1.014779 1.252577 -0.213029 12 6 0 0.320177 1.445965 -0.257439 13 1 0 -1.606467 0.967795 -1.076797 14 1 0 -1.610206 1.451513 0.656276 15 1 0 0.858995 1.857323 0.578382 16 1 0 0.936427 1.267957 -1.144496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3905038 3.9846321 2.6327453 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 145.4462110034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994960 0.033924 -0.000459 -0.094359 Ang= 11.51 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(RPM6) = 0.127736998761 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.010186843 -0.005418052 0.023636928 2 1 0.000566012 -0.000096165 0.006737643 3 1 0.001177476 -0.000334802 -0.000747582 4 6 -0.015755940 -0.004752492 0.026426205 5 1 0.001374581 0.000133576 0.000919060 6 6 -0.004055683 -0.008031487 0.014278784 7 6 -0.004538576 0.010713582 0.022581057 8 1 -0.000762649 0.000824861 -0.001146127 9 1 0.002051301 0.001641581 0.001361954 10 1 -0.002738570 -0.002169310 0.005294457 11 6 0.004781014 -0.010128291 -0.026529243 12 6 -0.004092361 0.007580113 -0.038294388 13 1 0.001939777 -0.001499402 -0.003233766 14 1 0.004030655 0.004487452 -0.007724718 15 1 0.005436926 0.000594306 -0.009237250 16 1 0.000399193 0.006454531 -0.014323013 ------------------------------------------------------------------- Cartesian Forces: Max 0.038294388 RMS 0.010741155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030276640 RMS 0.006058315 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.46D-02 DEPred=-2.94D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 5.0454D-01 1.6763D+00 Trust test= 8.38D-01 RLast= 5.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00965 0.01665 0.02032 0.02268 0.02596 Eigenvalues --- 0.02798 0.02906 0.03096 0.03656 0.03991 Eigenvalues --- 0.04361 0.04786 0.05370 0.05883 0.07564 Eigenvalues --- 0.09213 0.12308 0.12457 0.13664 0.15016 Eigenvalues --- 0.15144 0.15840 0.15956 0.15958 0.16203 Eigenvalues --- 0.17969 0.30575 0.32601 0.33534 0.33925 Eigenvalues --- 0.34236 0.34269 0.34784 0.35367 0.35898 Eigenvalues --- 0.35950 0.35972 0.52718 0.55000 0.58835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.57908516D-02 EMin= 9.65472678D-03 Quartic linear search produced a step of 1.11969. Iteration 1 RMS(Cart)= 0.10446265 RMS(Int)= 0.03121176 Iteration 2 RMS(Cart)= 0.02956673 RMS(Int)= 0.00410622 Iteration 3 RMS(Cart)= 0.00155414 RMS(Int)= 0.00375932 Iteration 4 RMS(Cart)= 0.00000609 RMS(Int)= 0.00375932 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00375932 Iteration 1 RMS(Cart)= 0.00020070 RMS(Int)= 0.00011343 Iteration 2 RMS(Cart)= 0.00006664 RMS(Int)= 0.00012531 Iteration 3 RMS(Cart)= 0.00002263 RMS(Int)= 0.00013387 Iteration 4 RMS(Cart)= 0.00000806 RMS(Int)= 0.00013723 Iteration 5 RMS(Cart)= 0.00000312 RMS(Int)= 0.00013848 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00013896 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00013916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04959 -0.00009 0.00821 -0.00536 0.00363 2.05322 R2 2.04356 0.00099 0.00218 0.00313 0.00530 2.04886 R3 2.53431 0.00923 0.01209 0.01507 0.02986 2.56418 R4 4.16482 0.01913 -0.00001 0.00000 0.00000 4.16482 R5 4.04594 0.01042 -0.00705 0.08824 0.08784 4.13378 R6 3.75535 0.00628 -0.01360 0.10518 0.08735 3.84270 R7 2.06987 -0.00069 0.00121 -0.00526 -0.00404 2.06582 R8 2.75453 -0.00051 -0.02260 0.00529 -0.01669 2.73785 R9 4.21279 0.02658 0.23649 0.26029 0.49523 4.70801 R10 2.53783 0.00618 0.01609 0.00070 0.01869 2.55651 R11 2.06975 -0.00230 0.00111 -0.01435 -0.01324 2.05651 R12 2.04354 0.00113 0.00220 0.00382 0.00603 2.04956 R13 2.06116 0.00025 0.02120 -0.01534 0.00669 2.06786 R14 4.16875 0.03028 0.00000 0.00000 0.00000 4.16875 R15 3.86902 0.01030 0.01812 0.03657 0.05292 3.92194 R16 2.55041 -0.00318 0.04701 -0.04986 -0.00375 2.54667 R17 2.05041 -0.00127 0.00754 -0.01497 -0.00743 2.04298 R18 2.02633 0.00185 -0.01942 0.01961 -0.00181 2.02452 R19 2.03366 0.00346 -0.01121 -0.00355 -0.01681 2.01685 R20 2.06864 -0.00047 0.02796 -0.03906 -0.01759 2.05105 A1 1.97537 0.00052 0.00082 -0.00967 -0.01276 1.96262 A2 2.17769 -0.00021 0.01872 0.01127 0.02380 2.20149 A3 2.12780 -0.00035 -0.02214 -0.00601 -0.03065 2.09716 A4 1.68001 -0.00386 -0.04117 -0.03868 -0.07540 1.60461 A5 1.89295 0.00543 0.11132 0.07742 0.18821 2.08116 A6 2.11262 -0.00035 0.01276 -0.02472 -0.01003 2.10259 A7 2.16904 0.00141 -0.01976 0.01347 -0.01457 2.15447 A8 1.34550 -0.00476 -0.06428 -0.06478 -0.12878 1.21672 A9 2.00075 -0.00109 0.00613 0.00965 0.01765 2.01840 A10 1.54982 0.00530 0.05708 0.02080 0.07398 1.62380 A11 1.79429 -0.00074 -0.02639 0.00623 -0.02057 1.77372 A12 2.14233 -0.00211 -0.04965 0.01288 -0.04589 2.09644 A13 2.01418 0.00220 0.02103 0.00776 0.02397 2.03815 A14 2.12191 -0.00043 0.02329 -0.02472 -0.00494 2.11696 A15 2.12788 0.00033 -0.02202 0.01208 -0.01526 2.11262 A16 2.19188 -0.00076 0.03466 -0.02912 -0.00721 2.18467 A17 1.95622 0.00037 -0.02070 0.01223 -0.01397 1.94226 A18 1.50858 0.01358 0.10273 0.00009 0.10850 1.61708 A19 2.15413 -0.00198 -0.00077 -0.02297 -0.02966 2.12447 A20 2.15238 0.00029 -0.00273 0.00267 0.00062 2.15300 A21 1.97280 0.00168 -0.00085 0.01798 0.01034 1.98314 A22 2.12287 0.00070 -0.03576 0.02618 -0.00609 2.11678 A23 2.16542 -0.00046 0.01188 -0.05498 -0.05066 2.11476 A24 1.99287 -0.00001 0.02163 0.03099 0.05390 2.04678 A25 1.58950 -0.00223 -0.07550 -0.02080 -0.09956 1.48994 A26 1.37759 0.00461 0.00491 -0.03940 -0.03733 1.34026 A27 1.67010 0.00214 -0.01338 -0.04360 -0.05861 1.61149 A28 1.45676 0.00581 0.02694 -0.01006 0.00840 1.46516 D1 -3.09977 0.00112 0.04683 0.03448 0.08229 -3.01748 D2 0.08636 0.00191 0.09670 0.08013 0.17691 0.26327 D3 1.77641 -0.00235 0.02310 0.04302 0.07103 1.84743 D4 -0.03645 0.00039 -0.04081 -0.04011 -0.08039 -0.11684 D5 -3.13350 0.00118 0.00906 0.00554 0.01423 -3.11927 D6 -1.44345 -0.00307 -0.06454 -0.03157 -0.09165 -1.53511 D7 1.88472 -0.00062 -0.01947 -0.03367 -0.05165 1.83307 D8 -1.21233 0.00017 0.03040 0.01197 0.04297 -1.16936 D9 0.47772 -0.00409 -0.04319 -0.02514 -0.06291 0.41481 D10 2.18035 0.00086 0.03051 -0.00451 0.02757 2.20793 D11 -0.03052 0.00108 0.03218 -0.00834 0.03035 -0.00017 D12 0.07587 0.00346 0.08496 -0.00018 0.08406 0.15994 D13 3.11413 -0.00023 -0.03075 -0.04583 -0.07665 3.03748 D14 -3.02374 0.00420 0.13196 0.04365 0.17510 -2.84864 D15 0.01452 0.00050 0.01626 -0.00200 0.01438 0.02890 D16 -1.37229 0.00955 0.18573 0.07272 0.25391 -1.11838 D17 1.66597 0.00586 0.07002 0.02708 0.09319 1.75916 D18 -1.09875 0.00337 0.09269 0.04491 0.13273 -0.96602 D19 3.05032 0.00443 0.08301 0.06554 0.14714 -3.08573 D20 1.04301 0.00434 0.06440 0.05008 0.11306 1.15607 D21 3.10952 -0.00190 -0.03591 -0.08001 -0.11529 2.99423 D22 -0.17115 -0.00255 -0.19163 -0.12514 -0.31714 -0.48828 D23 0.07752 0.00187 0.08680 -0.03366 0.05129 0.12881 D24 3.08003 0.00123 -0.06893 -0.07880 -0.15055 2.92948 D25 1.78188 0.00267 0.19829 0.04452 0.24465 2.02653 D26 -1.48705 0.00209 0.05572 0.00357 0.05949 -1.42756 D27 -0.89145 0.00132 0.08814 -0.00380 0.09249 -0.79896 D28 2.99263 -0.00135 -0.16678 0.06822 -0.09452 2.89811 D29 -0.07671 -0.00543 -0.08590 0.02797 -0.05796 -0.13468 D30 -0.04780 -0.00129 -0.05352 0.09748 0.04559 -0.00221 D31 -3.11714 -0.00536 0.02737 0.05723 0.08215 -3.03500 D32 -1.37409 -0.00109 0.01770 -0.15963 -0.13957 -1.51366 D33 1.85922 -0.00085 0.12040 -0.13103 -0.00760 1.85162 D34 1.93124 -0.00005 0.05977 -0.09395 -0.03594 1.89530 D35 1.49131 0.00000 0.04288 -0.08043 -0.03799 1.45332 D36 -1.27595 0.00363 -0.01367 -0.06077 -0.07508 -1.35102 D37 -1.71587 0.00368 -0.03056 -0.04725 -0.07713 -1.79300 D38 -1.47928 -0.00321 -0.10918 0.07780 -0.03202 -1.51130 D39 1.72974 -0.00704 -0.03369 0.04009 0.00515 1.73489 Item Value Threshold Converged? Maximum Force 0.015233 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.532185 0.001800 NO RMS Displacement 0.127798 0.001200 NO Predicted change in Energy=-9.812546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281167 -0.178410 -0.030044 2 1 0 -0.726651 0.755863 -0.017123 3 1 0 -0.632003 -1.044291 -0.096014 4 6 0 -2.595489 -0.333030 0.269688 5 1 0 -3.034366 -1.331817 0.339456 6 6 0 -3.531312 0.770090 0.349709 7 6 0 -3.160536 2.005724 -0.057635 8 1 0 -3.883869 2.810373 -0.132779 9 1 0 -4.578575 0.514740 0.499191 10 1 0 -2.136628 2.391647 -0.048427 11 6 0 -2.512516 1.589900 -2.124909 12 6 0 -1.779491 0.459960 -2.079789 13 1 0 -3.559863 1.577743 -2.392655 14 1 0 -2.083174 2.571390 -2.115339 15 1 0 -0.713716 0.492247 -2.033388 16 1 0 -2.243181 -0.515176 -2.189914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.084212 1.804366 0.000000 4 C 1.356904 2.181858 2.120120 0.000000 5 H 2.130865 3.132268 2.458385 1.093186 0.000000 6 C 2.471238 2.828584 3.449151 1.448807 2.159878 7 C 2.881532 2.736345 3.962012 2.428207 3.363447 8 H 3.964522 3.768609 5.043255 3.420948 4.254692 9 H 3.410784 3.893847 4.284890 2.168875 2.412441 10 H 2.708753 2.159815 3.751244 2.781298 3.849750 11 C 3.005262 2.885774 3.819909 3.072237 3.857701 12 C 2.203927 2.334657 2.741325 2.610503 3.261583 13 H 3.722695 3.787576 4.552141 3.416013 4.025683 14 H 3.543031 3.088495 4.388248 3.792951 4.708058 15 H 2.187503 2.033467 2.474074 3.086472 3.787217 16 H 2.388288 2.938779 2.694489 2.491373 2.773191 6 7 8 9 10 6 C 0.000000 7 C 1.352847 0.000000 8 H 2.125994 1.084582 0.000000 9 H 1.088260 2.131649 2.480310 0.000000 10 H 2.175570 1.094262 1.798693 3.128222 0.000000 11 C 2.798887 2.206006 2.709012 3.508629 2.257403 12 C 3.011232 2.895821 3.707250 3.806444 2.825844 13 H 2.858965 2.407271 2.594494 3.245077 2.860672 14 H 3.379090 2.390572 2.688896 4.158438 2.075401 15 H 3.700702 3.490149 4.363015 4.620779 3.093941 16 H 3.124239 3.426819 4.240629 3.707570 3.612054 11 12 13 14 15 11 C 0.000000 12 C 1.347637 0.000000 13 H 1.081098 2.125336 0.000000 14 H 1.071331 2.133454 1.801347 0.000000 15 H 2.109241 1.067273 3.067235 2.490977 0.000000 16 H 2.123231 1.085369 2.480940 3.091610 1.838114 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 1.008852 1.132208 0.555558 2 1 0 0.458047 0.989906 1.481239 3 1 0 1.439460 2.124239 0.478316 4 6 0 1.383078 0.157271 -0.310839 5 1 0 2.035045 0.388307 -1.157371 6 6 0 0.834590 -1.183529 -0.289435 7 6 0 -0.227424 -1.470012 0.498123 8 1 0 -0.734701 -2.426015 0.427084 9 1 0 1.137163 -1.849944 -1.094824 10 1 0 -0.476417 -0.956666 1.431872 11 6 0 -1.684569 0.032734 -0.198258 12 6 0 -1.012527 1.194435 -0.320482 13 1 0 -1.862548 -0.613029 -1.046837 14 1 0 -2.261719 -0.225776 0.666507 15 1 0 -1.026643 1.927129 0.455425 16 1 0 -0.519695 1.463212 -1.249407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2828110 3.8567741 2.4419522 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0074627645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.899261 0.022091 0.016972 -0.436525 Ang= 51.88 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(RPM6) = 0.113558307115 A.U. after 15 cycles NFock= 14 Conv=0.17D-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 -0.002124797 -0.009091975 0.025732873 2 1 -0.003205221 -0.001019607 0.004434940 3 1 0.000510656 0.000649255 -0.003222500 4 6 0.001882330 0.001834752 0.009747889 5 1 0.001351874 0.000432062 0.002046348 6 6 0.005707271 -0.003872903 -0.012951186 7 6 -0.005292259 0.012742789 0.027900158 8 1 -0.000148536 -0.000499239 -0.002256952 9 1 -0.000043564 0.000521879 0.002895770 10 1 -0.003895746 -0.004316704 0.001586286 11 6 -0.001437332 -0.003978847 -0.020760256 12 6 -0.006627513 0.003591229 -0.019863385 13 1 -0.002093928 0.000346697 0.000951213 14 1 0.003245739 0.004723720 -0.002598135 15 1 0.009271065 -0.002251270 -0.007089183 16 1 0.002899961 0.000188162 -0.006553882 ------------------------------------------------------------------- Cartesian Forces: Max 0.027900158 RMS 0.008256245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015347021 RMS 0.003510743 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.42D-02 DEPred=-9.81D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 9.34D-01 DXNew= 8.4853D-01 2.8023D+00 Trust test= 1.44D+00 RLast= 9.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01016 0.01707 0.02054 0.02167 0.02468 Eigenvalues --- 0.02697 0.02955 0.03038 0.03238 0.03770 Eigenvalues --- 0.04111 0.04544 0.05081 0.06158 0.07586 Eigenvalues --- 0.09047 0.12100 0.12661 0.13208 0.14454 Eigenvalues --- 0.14734 0.15378 0.15703 0.15833 0.15964 Eigenvalues --- 0.17763 0.31330 0.32818 0.33480 0.34190 Eigenvalues --- 0.34270 0.34327 0.35100 0.35432 0.35901 Eigenvalues --- 0.35950 0.35979 0.53755 0.55407 0.59147 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.58099149D-03 EMin= 1.01568996D-02 Quartic linear search produced a step of 0.08982. Iteration 1 RMS(Cart)= 0.02661791 RMS(Int)= 0.00065614 Iteration 2 RMS(Cart)= 0.00053338 RMS(Int)= 0.00044353 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00044353 Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00002988 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00003314 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00003619 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00003787 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.00003877 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 -0.00281 0.00033 -0.00511 -0.00474 2.04849 R2 2.04886 -0.00002 0.00048 0.00017 0.00064 2.04951 R3 2.56418 -0.00621 0.00268 -0.00994 -0.00691 2.55727 R4 4.16482 0.01219 0.00000 0.00000 0.00000 4.16482 R5 4.13378 0.00768 0.00789 0.04858 0.05719 4.19097 R6 3.84270 0.00531 0.00785 0.06742 0.07531 3.91800 R7 2.06582 -0.00081 -0.00036 -0.00228 -0.00264 2.06318 R8 2.73785 -0.00039 -0.00150 -0.00930 -0.01064 2.72721 R9 4.70801 0.01092 0.04448 0.11777 0.16254 4.87055 R10 2.55651 0.00128 0.00168 0.00392 0.00561 2.56212 R11 2.05651 0.00032 -0.00119 0.00136 0.00017 2.05668 R12 2.04956 -0.00011 0.00054 -0.00013 0.00041 2.04997 R13 2.06786 -0.00452 0.00060 -0.01345 -0.01275 2.05511 R14 4.16875 0.01535 0.00000 0.00000 0.00000 4.16875 R15 3.92194 0.00669 0.00475 0.03621 0.04112 3.96306 R16 2.54667 0.00685 -0.00034 0.02146 0.02097 2.56764 R17 2.04298 0.00179 -0.00067 0.00650 0.00583 2.04881 R18 2.02452 0.00571 -0.00016 0.01467 0.01443 2.03895 R19 2.01685 0.00697 -0.00151 0.01177 0.01010 2.02695 R20 2.05105 -0.00105 -0.00158 -0.00068 -0.00299 2.04806 A1 1.96262 0.00091 -0.00115 0.00372 0.00201 1.96463 A2 2.20149 -0.00234 0.00214 -0.01451 -0.01326 2.18822 A3 2.09716 0.00175 -0.00275 0.00596 0.00311 2.10027 A4 1.60461 -0.00258 -0.00677 -0.03064 -0.03728 1.56732 A5 2.08116 0.00136 0.01691 0.03594 0.05337 2.13454 A6 2.10259 -0.00131 -0.00090 -0.00200 -0.00258 2.10001 A7 2.15447 0.00081 -0.00131 -0.01237 -0.01488 2.13959 A8 1.21672 0.00051 -0.01157 -0.02953 -0.04141 1.17531 A9 2.01840 0.00058 0.00159 0.01076 0.01222 2.03062 A10 1.62380 0.00073 0.00665 0.02040 0.02669 1.65049 A11 1.77372 -0.00094 -0.00185 -0.01894 -0.02078 1.75294 A12 2.09644 0.00550 -0.00412 0.01628 0.01094 2.10738 A13 2.03815 -0.00214 0.00215 0.00052 0.00161 2.03976 A14 2.11696 -0.00269 -0.00044 0.00308 0.00165 2.11861 A15 2.11262 0.00202 -0.00137 0.01405 0.01226 2.12488 A16 2.18467 -0.00249 -0.00065 -0.01085 -0.01245 2.17222 A17 1.94226 0.00152 -0.00125 0.01108 0.00932 1.95157 A18 1.61708 0.00320 0.00975 -0.00450 0.00577 1.62284 A19 2.12447 0.00099 -0.00266 0.00936 0.00611 2.13058 A20 2.15300 -0.00057 0.00006 -0.01655 -0.01652 2.13648 A21 1.98314 0.00011 0.00093 0.00229 0.00257 1.98571 A22 2.11678 0.00379 -0.00055 0.01383 0.01386 2.13064 A23 2.11476 -0.00100 -0.00455 -0.00098 -0.00558 2.10917 A24 2.04678 -0.00255 0.00484 -0.01386 -0.00965 2.03712 A25 1.48994 0.00184 -0.00894 -0.01506 -0.02432 1.46562 A26 1.34026 0.00186 -0.00335 -0.02354 -0.02699 1.31327 A27 1.61149 -0.00049 -0.00526 -0.03484 -0.03953 1.57196 A28 1.46516 -0.00037 0.00075 -0.01794 -0.01809 1.44707 D1 -3.01748 0.00018 0.00739 0.03794 0.04524 -2.97224 D2 0.26327 -0.00054 0.01589 0.06937 0.08473 0.34800 D3 1.84743 -0.00168 0.00638 0.03077 0.03744 1.88488 D4 -0.11684 0.00210 -0.00722 0.01249 0.00528 -0.11156 D5 -3.11927 0.00138 0.00128 0.04392 0.04476 -3.07450 D6 -1.53511 0.00025 -0.00823 0.00532 -0.00252 -1.53763 D7 1.83307 0.00104 -0.00464 0.00426 0.00000 1.83307 D8 -1.16936 0.00032 0.00386 0.03569 0.03949 -1.12987 D9 0.41481 -0.00081 -0.00565 -0.00291 -0.00780 0.40701 D10 2.20793 0.00085 0.00248 0.00608 0.00809 2.21602 D11 -0.00017 -0.00008 0.00273 0.00443 0.00769 0.00752 D12 0.15994 -0.00071 0.00755 -0.07612 -0.06849 0.09145 D13 3.03748 0.00156 -0.00689 0.00548 -0.00127 3.03621 D14 -2.84864 -0.00126 0.01573 -0.04524 -0.02948 -2.87812 D15 0.02890 0.00101 0.00129 0.03636 0.03774 0.06664 D16 -1.11838 -0.00075 0.02281 -0.02864 -0.00638 -1.12476 D17 1.75916 0.00152 0.00837 0.05295 0.06084 1.82000 D18 -0.96602 -0.00221 0.01192 0.00048 0.01217 -0.95385 D19 -3.08573 -0.00042 0.01322 0.00598 0.01951 -3.06622 D20 1.15607 -0.00105 0.01016 -0.00730 0.00374 1.15981 D21 2.99423 -0.00055 -0.01036 -0.00683 -0.01723 2.97701 D22 -0.48828 0.00378 -0.02849 0.04966 0.02131 -0.46698 D23 0.12881 -0.00308 0.00461 -0.09190 -0.08759 0.04122 D24 2.92948 0.00125 -0.01352 -0.03542 -0.04906 2.88042 D25 2.02653 -0.00411 0.02198 -0.01910 0.00255 2.02909 D26 -1.42756 0.00003 0.00534 0.03367 0.03876 -1.38880 D27 -0.79896 -0.00023 0.00831 -0.00732 0.00141 -0.79755 D28 2.89811 0.00205 -0.00849 0.00036 -0.00785 2.89026 D29 -0.13468 -0.00047 -0.00521 0.01240 0.00717 -0.12751 D30 -0.00221 -0.00075 0.00409 0.02582 0.02981 0.02760 D31 -3.03500 -0.00326 0.00738 0.03786 0.04483 -2.99017 D32 -1.51366 0.00182 -0.01254 -0.02994 -0.04212 -1.55578 D33 1.85162 -0.00089 -0.00068 -0.00749 -0.00803 1.84359 D34 1.89530 -0.00133 -0.00323 -0.02322 -0.02634 1.86895 D35 1.45332 -0.00075 -0.00341 -0.02150 -0.02468 1.42864 D36 -1.35102 0.00117 -0.00674 -0.03411 -0.04061 -1.39163 D37 -1.79300 0.00175 -0.00693 -0.03240 -0.03894 -1.83194 D38 -1.51130 -0.00160 -0.00288 0.01900 0.01609 -1.49521 D39 1.73489 -0.00440 0.00046 0.02894 0.02892 1.76381 Item Value Threshold Converged? Maximum Force 0.008054 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.104941 0.001800 NO RMS Displacement 0.026744 0.001200 NO Predicted change in Energy=-1.982069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304477 -0.175680 -0.039957 2 1 0 -0.759149 0.760736 -0.011239 3 1 0 -0.649741 -1.036147 -0.124639 4 6 0 -2.603710 -0.336503 0.302695 5 1 0 -3.029563 -1.337568 0.394988 6 6 0 -3.536816 0.763389 0.350783 7 6 0 -3.167171 2.004018 -0.052254 8 1 0 -3.888936 2.805786 -0.166327 9 1 0 -4.579812 0.515746 0.538752 10 1 0 -2.146489 2.378851 -0.032305 11 6 0 -2.505202 1.594535 -2.116372 12 6 0 -1.757609 0.460063 -2.100974 13 1 0 -3.556734 1.587524 -2.380354 14 1 0 -2.062846 2.578653 -2.118251 15 1 0 -0.685885 0.484577 -2.064777 16 1 0 -2.218396 -0.511026 -2.239743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084012 0.000000 3 H 1.084553 1.803779 0.000000 4 C 1.353249 2.169077 2.118988 0.000000 5 H 2.124873 3.118122 2.454469 1.091787 0.000000 6 C 2.453134 2.801161 3.435049 1.443178 2.161778 7 C 2.867205 2.710351 3.947822 2.433417 3.374191 8 H 3.947725 3.741904 5.025393 3.427210 4.268604 9 H 3.397174 3.867813 4.277139 2.164955 2.420478 10 H 2.689734 2.131538 3.729744 2.773882 3.843718 11 C 2.981091 2.859284 3.785529 3.096852 3.896038 12 C 2.203926 2.335448 2.715128 2.669836 3.328539 13 H 3.695810 3.758027 4.519127 3.436406 4.066522 14 H 3.532814 3.073100 4.363271 3.827747 4.752652 15 H 2.217767 2.073318 2.465369 3.155495 3.855319 16 H 2.405570 2.951781 2.685163 2.577385 2.878015 6 7 8 9 10 6 C 0.000000 7 C 1.355816 0.000000 8 H 2.136065 1.084798 0.000000 9 H 1.088347 2.135368 2.493737 0.000000 10 H 2.165520 1.087515 1.798987 3.117422 0.000000 11 C 2.800336 2.206006 2.680396 3.538004 2.255473 12 C 3.044453 2.927100 3.713196 3.864722 2.848221 13 H 2.852841 2.396931 2.548811 3.273618 2.851022 14 H 3.400573 2.412070 2.682574 4.201233 2.097162 15 H 3.747062 3.537758 4.387671 4.684229 3.138883 16 H 3.173828 3.465650 4.253351 3.788215 3.637216 11 12 13 14 15 11 C 0.000000 12 C 1.358734 0.000000 13 H 1.084184 2.141511 0.000000 14 H 1.078967 2.140535 1.811832 0.000000 15 H 2.131803 1.072616 3.091578 2.506798 0.000000 16 H 2.128583 1.083787 2.492956 3.095976 1.835873 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 0.744252 1.297497 0.547749 2 1 0 0.243053 1.029915 1.470940 3 1 0 0.943119 2.361201 0.475348 4 6 0 1.353126 0.429531 -0.293195 5 1 0 1.967414 0.798959 -1.116708 6 6 0 1.064064 -0.984401 -0.293989 7 6 0 0.080133 -1.491119 0.489180 8 1 0 -0.252918 -2.519108 0.393767 9 1 0 1.530983 -1.581483 -1.075002 10 1 0 -0.259528 -1.040875 1.419018 11 6 0 -1.652386 -0.310946 -0.197865 12 6 0 -1.258406 0.983918 -0.317305 13 1 0 -1.687320 -0.982838 -1.048038 14 1 0 -2.183190 -0.676465 0.667475 15 1 0 -1.433588 1.706268 0.456017 16 1 0 -0.852714 1.357539 -1.250267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3093338 3.8090064 2.4182493 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7966422668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994715 -0.002286 0.002245 -0.102623 Ang= -11.79 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(RPM6) = 0.110897057447 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 0.004690591 -0.009458508 0.023978369 2 1 -0.001858958 0.000247872 0.002699508 3 1 0.000545975 0.000654623 -0.002705028 4 6 -0.002003207 0.000635905 0.004000441 5 1 0.000266592 0.000136781 0.002279860 6 6 0.002749742 0.000810231 -0.006122792 7 6 -0.007266869 0.007789896 0.022806716 8 1 -0.000030384 -0.001212109 -0.000395658 9 1 -0.000478027 0.000453267 0.000477153 10 1 -0.000927707 -0.002300914 0.001515826 11 6 0.006944953 -0.009938908 -0.021728561 12 6 -0.011782838 0.012259320 -0.015753114 13 1 0.000488461 -0.000457221 0.001451315 14 1 0.001020005 0.001163084 -0.001202898 15 1 0.005202110 -0.000761202 -0.006672278 16 1 0.002439562 -0.000022117 -0.004628859 ------------------------------------------------------------------- Cartesian Forces: Max 0.023978369 RMS 0.007476953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015046100 RMS 0.002841804 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.66D-03 DEPred=-1.98D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 1.4270D+00 9.4261D-01 Trust test= 1.34D+00 RLast= 3.14D-01 DXMaxT set to 9.43D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01026 0.01397 0.01713 0.02116 0.02444 Eigenvalues --- 0.02702 0.02917 0.02987 0.03221 0.03708 Eigenvalues --- 0.04020 0.04455 0.05012 0.05952 0.07561 Eigenvalues --- 0.08962 0.11804 0.12441 0.12986 0.14467 Eigenvalues --- 0.14656 0.15067 0.15727 0.15886 0.15902 Eigenvalues --- 0.17594 0.31391 0.32814 0.33481 0.33765 Eigenvalues --- 0.34270 0.34351 0.34653 0.35486 0.35942 Eigenvalues --- 0.35976 0.36146 0.53871 0.55443 0.67424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.44981707D-03 EMin= 1.02575439D-02 Quartic linear search produced a step of 0.79777. Iteration 1 RMS(Cart)= 0.03005368 RMS(Int)= 0.00098888 Iteration 2 RMS(Cart)= 0.00076950 RMS(Int)= 0.00071233 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00071233 Iteration 1 RMS(Cart)= 0.00012263 RMS(Int)= 0.00011613 Iteration 2 RMS(Cart)= 0.00005890 RMS(Int)= 0.00012945 Iteration 3 RMS(Cart)= 0.00003114 RMS(Int)= 0.00014500 Iteration 4 RMS(Cart)= 0.00001703 RMS(Int)= 0.00015502 Iteration 5 RMS(Cart)= 0.00000938 RMS(Int)= 0.00016085 Iteration 6 RMS(Cart)= 0.00000517 RMS(Int)= 0.00016414 Iteration 7 RMS(Cart)= 0.00000285 RMS(Int)= 0.00016596 Iteration 8 RMS(Cart)= 0.00000157 RMS(Int)= 0.00016697 Iteration 9 RMS(Cart)= 0.00000086 RMS(Int)= 0.00016753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04849 -0.00096 -0.00378 0.00094 -0.00290 2.04559 R2 2.04951 0.00002 0.00051 0.00018 0.00069 2.05020 R3 2.55727 0.00070 -0.00551 0.00940 0.00413 2.56140 R4 4.16482 0.01096 0.00000 0.00000 0.00000 4.16482 R5 4.19097 0.00588 0.04563 0.05454 0.10085 4.29182 R6 3.91800 0.00480 0.06008 0.05727 0.11894 4.03695 R7 2.06318 -0.00004 -0.00211 0.00089 -0.00122 2.06196 R8 2.72721 0.00152 -0.00849 0.00490 -0.00344 2.72377 R9 4.87055 0.00827 0.12967 0.05880 0.18980 5.06035 R10 2.56212 -0.00163 0.00448 -0.00437 0.00000 2.56212 R11 2.05668 0.00044 0.00013 0.00208 0.00221 2.05889 R12 2.04997 -0.00083 0.00033 -0.00392 -0.00360 2.04638 R13 2.05511 -0.00115 -0.01017 -0.00365 -0.01369 2.04141 R14 4.16875 0.01505 0.00000 0.00000 0.00000 4.16875 R15 3.96306 0.00542 0.03281 0.03235 0.06535 4.02841 R16 2.56764 -0.00609 0.01673 -0.01947 -0.00288 2.56476 R17 2.04881 -0.00082 0.00465 -0.00566 -0.00101 2.04780 R18 2.03895 0.00201 0.01151 0.00193 0.01342 2.05237 R19 2.02695 0.00432 0.00805 0.00360 0.01174 2.03869 R20 2.04806 -0.00059 -0.00238 -0.00288 -0.00593 2.04213 A1 1.96463 0.00029 0.00161 0.00106 0.00193 1.96656 A2 2.18822 -0.00164 -0.01058 -0.01407 -0.02486 2.16336 A3 2.10027 0.00192 0.00248 0.01556 0.01847 2.11874 A4 1.56732 -0.00128 -0.02974 -0.01837 -0.04830 1.51902 A5 2.13454 -0.00094 0.04258 0.00163 0.04460 2.17913 A6 2.10001 -0.00055 -0.00206 0.00359 0.00220 2.10221 A7 2.13959 0.00076 -0.01187 -0.00517 -0.01855 2.12104 A8 1.17531 0.00073 -0.03304 -0.01414 -0.04745 1.12787 A9 2.03062 -0.00006 0.00975 0.00070 0.01018 2.04080 A10 1.65049 0.00084 0.02129 0.01870 0.03988 1.69037 A11 1.75294 -0.00076 -0.01658 -0.00916 -0.02612 1.72682 A12 2.10738 0.00246 0.00873 0.00761 0.01553 2.12291 A13 2.03976 -0.00056 0.00128 0.00041 0.00054 2.04029 A14 2.11861 -0.00174 0.00132 -0.00774 -0.00759 2.11102 A15 2.12488 0.00040 0.00978 -0.00326 0.00632 2.13120 A16 2.17222 -0.00127 -0.00993 -0.00920 -0.01940 2.15282 A17 1.95157 0.00151 0.00743 0.01298 0.02018 1.97175 A18 1.62284 0.00218 0.00460 -0.01896 -0.01419 1.60866 A19 2.13058 -0.00046 0.00487 -0.00158 0.00298 2.13355 A20 2.13648 0.00052 -0.01318 -0.00398 -0.01721 2.11927 A21 1.98571 0.00049 0.00205 0.00821 0.01000 1.99571 A22 2.13064 0.00213 0.01106 0.00425 0.01560 2.14624 A23 2.10917 -0.00042 -0.00445 0.00192 -0.00242 2.10675 A24 2.03712 -0.00157 -0.00770 -0.01294 -0.02349 2.01364 A25 1.46562 0.00261 -0.01940 -0.00382 -0.02336 1.44226 A26 1.31327 0.00243 -0.02153 -0.02482 -0.04600 1.26727 A27 1.57196 0.00100 -0.03153 -0.02680 -0.05659 1.51537 A28 1.44707 0.00017 -0.01443 -0.01986 -0.03506 1.41200 D1 -2.97224 -0.00047 0.03609 0.02256 0.05785 -2.91439 D2 0.34800 -0.00147 0.06760 0.02851 0.09456 0.44257 D3 1.88488 -0.00228 0.02987 0.00995 0.03914 1.92401 D4 -0.11156 0.00219 0.00421 0.03468 0.03881 -0.07275 D5 -3.07450 0.00119 0.03571 0.04063 0.07552 -2.99898 D6 -1.53763 0.00037 -0.00201 0.02207 0.02010 -1.51753 D7 1.83307 0.00122 0.00000 0.02320 0.02376 1.85684 D8 -1.12987 0.00022 0.03150 0.02916 0.06048 -1.06939 D9 0.40701 -0.00059 -0.00622 0.01059 0.00505 0.41206 D10 2.21602 0.00077 0.00645 -0.00662 -0.00180 2.21422 D11 0.00752 -0.00023 0.00614 -0.01274 -0.00708 0.00044 D12 0.09145 0.00018 -0.05464 -0.02093 -0.07538 0.01607 D13 3.03621 0.00088 -0.00101 -0.02029 -0.02074 3.01547 D14 -2.87812 -0.00074 -0.02352 -0.01551 -0.03926 -2.91738 D15 0.06664 -0.00003 0.03011 -0.01486 0.01538 0.08201 D16 -1.12476 -0.00020 -0.00509 0.00127 -0.00477 -1.12953 D17 1.82000 0.00051 0.04854 0.00191 0.04986 1.86986 D18 -0.95385 -0.00193 0.00970 -0.01981 -0.01003 -0.96388 D19 -3.06622 -0.00085 0.01556 -0.01777 -0.00122 -3.06744 D20 1.15981 -0.00085 0.00299 -0.02145 -0.01626 1.14355 D21 2.97701 -0.00046 -0.01374 0.00515 -0.00864 2.96837 D22 -0.46698 0.00250 0.01700 0.00953 0.02663 -0.44035 D23 0.04122 -0.00136 -0.06988 0.00344 -0.06653 -0.02531 D24 2.88042 0.00160 -0.03914 0.00782 -0.03126 2.84916 D25 2.02909 -0.00364 0.00204 0.00531 0.00708 2.03616 D26 -1.38880 -0.00105 0.03093 0.00724 0.03807 -1.35073 D27 -0.79755 -0.00152 0.00112 -0.01918 -0.01815 -0.81570 D28 2.89026 0.00112 -0.00626 -0.01723 -0.02363 2.86663 D29 -0.12751 -0.00011 0.00572 0.05044 0.05614 -0.07137 D30 0.02760 -0.00146 0.02378 -0.03036 -0.00687 0.02073 D31 -2.99017 -0.00268 0.03576 0.03731 0.07290 -2.91727 D32 -1.55578 0.00088 -0.03360 0.01551 -0.01815 -1.57393 D33 1.84359 -0.00136 -0.00641 0.00464 -0.00200 1.84159 D34 1.86895 -0.00005 -0.02102 0.03398 0.01359 1.88254 D35 1.42864 0.00034 -0.01969 0.03932 0.02008 1.44872 D36 -1.39163 0.00119 -0.03239 -0.03010 -0.06102 -1.45265 D37 -1.83194 0.00158 -0.03107 -0.02477 -0.05453 -1.88647 D38 -1.49521 -0.00161 0.01283 -0.01846 -0.00568 -1.50090 D39 1.76381 -0.00303 0.02307 0.04460 0.06574 1.82955 Item Value Threshold Converged? Maximum Force 0.004950 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.128028 0.001800 NO RMS Displacement 0.030216 0.001200 NO Predicted change in Energy=-1.404831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324629 -0.182282 -0.043558 2 1 0 -0.788310 0.756387 0.011383 3 1 0 -0.665111 -1.033810 -0.173869 4 6 0 -2.614684 -0.340676 0.340978 5 1 0 -3.036713 -1.339506 0.462738 6 6 0 -3.540135 0.764311 0.348014 7 6 0 -3.167303 2.006654 -0.046729 8 1 0 -3.885721 2.803155 -0.195471 9 1 0 -4.584525 0.531303 0.552968 10 1 0 -2.147264 2.360388 -0.009675 11 6 0 -2.505301 1.590320 -2.109466 12 6 0 -1.737574 0.471117 -2.107496 13 1 0 -3.559264 1.568004 -2.360394 14 1 0 -2.061496 2.581394 -2.128195 15 1 0 -0.659106 0.498944 -2.105369 16 1 0 -2.175399 -0.498750 -2.295832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082477 0.000000 3 H 1.084917 1.803968 0.000000 4 C 1.355432 2.155881 2.132214 0.000000 5 H 2.127612 3.106736 2.474513 1.091144 0.000000 6 C 2.440867 2.772351 3.430943 1.441356 2.166251 7 C 2.861275 2.688150 3.939739 2.442470 3.387240 8 H 3.936382 3.718333 5.009501 3.433218 4.279684 9 H 3.389980 3.841253 4.282485 2.164615 2.429771 10 H 2.672647 2.102384 3.707333 2.763545 3.834515 11 C 2.967167 2.853332 3.744182 3.121760 3.934782 12 C 2.203926 2.339258 2.674676 2.724583 3.401796 13 H 3.663990 3.736607 4.463905 3.439869 4.086165 14 H 3.539292 3.086980 4.340389 3.865401 4.799733 15 H 2.271135 2.136261 2.465778 3.242508 3.953237 16 H 2.428312 2.970291 2.658945 2.677821 3.009724 6 7 8 9 10 6 C 0.000000 7 C 1.355817 0.000000 8 H 2.138151 1.082896 0.000000 9 H 1.089518 2.131857 2.491947 0.000000 10 H 2.148369 1.080268 1.803550 3.098767 0.000000 11 C 2.791484 2.206006 2.653282 3.540232 2.265021 12 C 3.060183 2.940876 3.702537 3.897027 2.852726 13 H 2.825201 2.387277 2.513775 3.257850 2.854382 14 H 3.408779 2.426032 2.666908 4.213927 2.131743 15 H 3.793394 3.578021 4.400925 4.740961 3.173566 16 H 3.232298 3.509898 4.270749 3.870473 3.660871 11 12 13 14 15 11 C 0.000000 12 C 1.357213 0.000000 13 H 1.083651 2.141419 0.000000 14 H 1.086067 2.135093 1.823235 0.000000 15 H 2.144657 1.078829 3.101426 2.510740 0.000000 16 H 2.123154 1.080649 2.488116 3.086805 1.825051 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 0.613027 1.355408 0.533728 2 1 0 0.161785 1.026591 1.461099 3 1 0 0.662578 2.436170 0.452836 4 6 0 1.340142 0.552300 -0.280838 5 1 0 1.942611 0.979309 -1.084138 6 6 0 1.149736 -0.876340 -0.296382 7 6 0 0.223039 -1.478809 0.488797 8 1 0 -0.037611 -2.523521 0.373462 9 1 0 1.684862 -1.436655 -1.062369 10 1 0 -0.138406 -1.053714 1.413800 11 6 0 -1.609897 -0.465965 -0.204713 12 6 0 -1.366278 0.865599 -0.302770 13 1 0 -1.558311 -1.127766 -1.061252 14 1 0 -2.123517 -0.885833 0.655197 15 1 0 -1.646682 1.571719 0.463154 16 1 0 -1.045926 1.300544 -1.238718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3363477 3.7691471 2.3987132 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6446799883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998850 -0.001211 0.000908 -0.047917 Ang= -5.50 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(RPM6) = 0.109231423594 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004807410 -0.009344258 0.022147351 2 1 -0.000560617 0.001168710 0.000645884 3 1 -0.000613469 0.000666437 -0.000723566 4 6 -0.000949880 0.000795069 -0.002765640 5 1 -0.000115518 0.000520533 0.001888936 6 6 -0.000250953 0.000245314 0.001635835 7 6 -0.007627961 0.004362833 0.018291068 8 1 -0.000156565 -0.000475351 0.000818093 9 1 -0.000509436 -0.000305873 -0.001179527 10 1 0.002270687 0.000646051 0.001187613 11 6 0.009002563 -0.004482176 -0.021156951 12 6 -0.007051473 0.008734704 -0.016467060 13 1 0.000655578 -0.000184190 0.001119185 14 1 -0.001524527 -0.001092126 0.000140688 15 1 0.001491112 0.000666609 -0.004111745 16 1 0.001133049 -0.001922286 -0.001470164 ------------------------------------------------------------------- Cartesian Forces: Max 0.022147351 RMS 0.006486430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014833541 RMS 0.002511171 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.67D-03 DEPred=-1.40D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 1.5853D+00 1.1645D+00 Trust test= 1.19D+00 RLast= 3.88D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01012 0.01168 0.01706 0.02103 0.02452 Eigenvalues --- 0.02693 0.02895 0.02989 0.03216 0.03653 Eigenvalues --- 0.03942 0.04379 0.04928 0.05853 0.07544 Eigenvalues --- 0.08948 0.11564 0.12392 0.12857 0.14413 Eigenvalues --- 0.14587 0.15377 0.15763 0.15871 0.16019 Eigenvalues --- 0.17950 0.31517 0.32683 0.33497 0.34210 Eigenvalues --- 0.34294 0.34460 0.35103 0.35595 0.35967 Eigenvalues --- 0.36030 0.36279 0.53826 0.55532 0.66701 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.41175136D-04 EMin= 1.01190402D-02 Quartic linear search produced a step of 0.28060. Iteration 1 RMS(Cart)= 0.02006763 RMS(Int)= 0.00032876 Iteration 2 RMS(Cart)= 0.00027064 RMS(Int)= 0.00025150 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025150 Iteration 1 RMS(Cart)= 0.00004937 RMS(Int)= 0.00005028 Iteration 2 RMS(Cart)= 0.00002612 RMS(Int)= 0.00005612 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00006323 Iteration 4 RMS(Cart)= 0.00000784 RMS(Int)= 0.00006789 Iteration 5 RMS(Cart)= 0.00000431 RMS(Int)= 0.00007063 Iteration 6 RMS(Cart)= 0.00000237 RMS(Int)= 0.00007217 Iteration 7 RMS(Cart)= 0.00000130 RMS(Int)= 0.00007303 Iteration 8 RMS(Cart)= 0.00000071 RMS(Int)= 0.00007350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04559 0.00057 -0.00081 0.00326 0.00240 2.04798 R2 2.05020 -0.00081 0.00019 -0.00293 -0.00274 2.04746 R3 2.56140 0.00039 0.00116 0.00071 0.00188 2.56327 R4 4.16482 0.00972 0.00000 0.00000 0.00000 4.16482 R5 4.29182 0.00511 0.02830 0.04033 0.06887 4.36070 R6 4.03695 0.00344 0.03338 0.02961 0.06366 4.10061 R7 2.06196 -0.00022 -0.00034 -0.00088 -0.00122 2.06075 R8 2.72377 0.00115 -0.00097 -0.00085 -0.00186 2.72190 R9 5.06035 0.00603 0.05326 0.01856 0.07236 5.13271 R10 2.56212 -0.00004 0.00000 0.00093 0.00086 2.56299 R11 2.05889 0.00033 0.00062 0.00179 0.00241 2.06130 R12 2.04638 -0.00036 -0.00101 -0.00110 -0.00211 2.04427 R13 2.04141 0.00259 -0.00384 0.00564 0.00184 2.04325 R14 4.16875 0.01483 0.00000 0.00000 0.00000 4.16875 R15 4.02841 0.00444 0.01834 0.01202 0.03036 4.05877 R16 2.56476 -0.00320 -0.00081 0.00127 0.00050 2.56526 R17 2.04780 -0.00089 -0.00028 -0.00141 -0.00169 2.04612 R18 2.05237 -0.00101 0.00376 -0.00270 0.00110 2.05347 R19 2.03869 0.00117 0.00329 -0.00027 0.00309 2.04178 R20 2.04213 0.00095 -0.00166 0.00645 0.00464 2.04677 A1 1.96656 0.00017 0.00054 0.00377 0.00404 1.97060 A2 2.16336 -0.00023 -0.00698 -0.00376 -0.01063 2.15274 A3 2.11874 0.00059 0.00518 0.00279 0.00817 2.12691 A4 1.51902 0.00019 -0.01355 -0.00474 -0.01822 1.50080 A5 2.17913 -0.00145 0.01251 -0.00081 0.01147 2.19060 A6 2.10221 -0.00052 0.00062 0.00327 0.00423 2.10643 A7 2.12104 0.00197 -0.00520 0.00299 -0.00266 2.11838 A8 1.12787 0.00093 -0.01331 -0.00542 -0.01864 1.10922 A9 2.04080 -0.00110 0.00286 -0.00258 0.00018 2.04098 A10 1.69037 0.00034 0.01119 0.01322 0.02441 1.71478 A11 1.72682 0.00073 -0.00733 0.01059 0.00299 1.72981 A12 2.12291 0.00044 0.00436 -0.00062 0.00355 2.12646 A13 2.04029 -0.00016 0.00015 -0.00171 -0.00167 2.03862 A14 2.11102 -0.00032 -0.00213 0.00048 -0.00176 2.10926 A15 2.13120 -0.00049 0.00177 -0.00592 -0.00418 2.12702 A16 2.15282 0.00043 -0.00544 0.00052 -0.00493 2.14788 A17 1.97175 0.00041 0.00566 0.00241 0.00801 1.97976 A18 1.60866 0.00203 -0.00398 -0.01618 -0.02020 1.58846 A19 2.13355 -0.00110 0.00084 -0.00058 0.00022 2.13378 A20 2.11927 0.00243 -0.00483 0.00592 0.00104 2.12030 A21 1.99571 -0.00065 0.00281 -0.00189 0.00091 1.99662 A22 2.14624 0.00051 0.00438 -0.00494 -0.00049 2.14576 A23 2.10675 0.00067 -0.00068 0.01229 0.01170 2.11845 A24 2.01364 -0.00089 -0.00659 -0.00787 -0.01551 1.99813 A25 1.44226 0.00296 -0.00656 0.00648 -0.00010 1.44215 A26 1.26727 0.00249 -0.01291 -0.01776 -0.03055 1.23672 A27 1.51537 0.00195 -0.01588 -0.01889 -0.03423 1.48114 A28 1.41200 0.00049 -0.00984 -0.00691 -0.01701 1.39499 D1 -2.91439 -0.00075 0.01623 0.01036 0.02625 -2.88814 D2 0.44257 -0.00258 0.02653 -0.00977 0.01629 0.45886 D3 1.92401 -0.00207 0.01098 -0.00128 0.00931 1.93332 D4 -0.07275 0.00155 0.01089 0.02288 0.03377 -0.03898 D5 -2.99898 -0.00027 0.02119 0.00275 0.02381 -2.97517 D6 -1.51753 0.00023 0.00564 0.01124 0.01683 -1.50070 D7 1.85684 0.00109 0.00667 0.01764 0.02444 1.88127 D8 -1.06939 -0.00074 0.01697 -0.00249 0.01447 -1.05492 D9 0.41206 -0.00024 0.00142 0.00600 0.00749 0.41955 D10 2.21422 -0.00001 -0.00051 -0.00506 -0.00611 2.20811 D11 0.00044 -0.00027 -0.00199 -0.00438 -0.00674 -0.00630 D12 0.01607 0.00120 -0.02115 -0.00964 -0.03072 -0.01464 D13 3.01547 0.00092 -0.00582 -0.02428 -0.02997 2.98550 D14 -2.91738 -0.00062 -0.01102 -0.02976 -0.04082 -2.95820 D15 0.08201 -0.00090 0.00431 -0.04439 -0.04007 0.04194 D16 -1.12953 -0.00012 -0.00134 -0.00933 -0.01085 -1.14039 D17 1.86986 -0.00041 0.01399 -0.02396 -0.01011 1.85975 D18 -0.96388 -0.00154 -0.00281 -0.00962 -0.01222 -0.97610 D19 -3.06744 -0.00067 -0.00034 -0.00769 -0.00755 -3.07499 D20 1.14355 0.00023 -0.00456 -0.01062 -0.01467 1.12888 D21 2.96837 -0.00022 -0.00242 0.01373 0.01125 2.97962 D22 -0.44035 0.00151 0.00747 -0.00021 0.00725 -0.43310 D23 -0.02531 0.00006 -0.01867 0.02914 0.01044 -0.01487 D24 2.84916 0.00179 -0.00877 0.01520 0.00644 2.85560 D25 2.03616 -0.00297 0.00199 -0.00855 -0.00668 2.02948 D26 -1.35073 -0.00151 0.01068 -0.02249 -0.01188 -1.36261 D27 -0.81570 -0.00111 -0.00509 -0.00793 -0.01321 -0.82891 D28 2.86663 0.00123 -0.00663 0.01518 0.00845 2.87509 D29 -0.07137 -0.00049 0.01575 0.01921 0.03497 -0.03640 D30 0.02073 -0.00150 -0.00193 0.00110 -0.00091 0.01982 D31 -2.91727 -0.00322 0.02046 0.00513 0.02560 -2.89167 D32 -1.57393 0.00121 -0.00509 -0.01676 -0.02199 -1.59592 D33 1.84159 -0.00119 -0.00056 -0.02988 -0.03056 1.81103 D34 1.88254 -0.00010 0.00381 -0.01034 -0.00629 1.87626 D35 1.44872 0.00026 0.00563 -0.00809 -0.00249 1.44623 D36 -1.45265 0.00169 -0.01712 -0.01201 -0.02831 -1.48097 D37 -1.88647 0.00205 -0.01530 -0.00975 -0.02452 -1.91099 D38 -1.50090 -0.00108 -0.00159 0.02269 0.02093 -1.47996 D39 1.82955 -0.00282 0.01845 0.02633 0.04398 1.87353 Item Value Threshold Converged? Maximum Force 0.002122 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.082236 0.001800 NO RMS Displacement 0.020113 0.001200 NO Predicted change in Energy=-3.786279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333163 -0.182204 -0.047935 2 1 0 -0.801589 0.760566 0.007895 3 1 0 -0.674171 -1.030005 -0.192382 4 6 0 -2.621831 -0.335993 0.346492 5 1 0 -3.043324 -1.330621 0.495649 6 6 0 -3.544838 0.769760 0.340877 7 6 0 -3.167093 2.015077 -0.041191 8 1 0 -3.885806 2.810237 -0.187553 9 1 0 -4.593915 0.535748 0.526629 10 1 0 -2.144961 2.363710 0.011634 11 6 0 -2.500984 1.579301 -2.098583 12 6 0 -1.724282 0.466147 -2.117708 13 1 0 -3.561050 1.548110 -2.316876 14 1 0 -2.066510 2.574980 -2.124319 15 1 0 -0.644709 0.503300 -2.141031 16 1 0 -2.144309 -0.511160 -2.321569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083745 0.000000 3 H 1.083467 1.806236 0.000000 4 C 1.356425 2.151830 2.136684 0.000000 5 H 2.130492 3.104246 2.485285 1.090500 0.000000 6 C 2.439040 2.763399 3.429905 1.440369 2.164965 7 C 2.862060 2.678025 3.938279 2.444410 3.390754 8 H 3.935757 3.708335 5.006204 3.432433 4.280567 9 H 3.387932 3.834236 4.281700 2.163677 2.426650 10 H 2.672871 2.091586 3.704341 2.761870 3.832676 11 C 2.944803 2.827635 3.712051 3.108271 3.935965 12 C 2.203927 2.335859 2.654822 2.742500 3.434804 13 H 3.620160 3.693158 4.415226 3.394923 4.057762 14 H 3.528631 3.072208 4.320521 3.858374 4.803345 15 H 2.307582 2.169950 2.479743 3.286517 4.008578 16 H 2.436305 2.974322 2.638928 2.716112 3.068626 6 7 8 9 10 6 C 0.000000 7 C 1.356275 0.000000 8 H 2.135192 1.081781 0.000000 9 H 1.090793 2.132289 2.486921 0.000000 10 H 2.146796 1.081244 1.808204 3.099039 0.000000 11 C 2.774158 2.206006 2.661761 3.515836 2.279268 12 C 3.074288 2.965267 3.727257 3.902840 2.883021 13 H 2.769430 2.356269 2.496487 3.190174 2.844727 14 H 3.394328 2.421610 2.667629 4.192108 2.147809 15 H 3.826436 3.613477 4.432013 4.765888 3.216496 16 H 3.269688 3.553602 4.314918 3.899849 3.702528 11 12 13 14 15 11 C 0.000000 12 C 1.357477 0.000000 13 H 1.082758 2.141035 0.000000 14 H 1.086649 2.136432 1.823510 0.000000 15 H 2.146005 1.080464 3.102836 2.512700 0.000000 16 H 2.132363 1.083102 2.499554 3.093416 1.819484 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 0.440278 1.412477 0.534170 2 1 0 0.032909 1.019485 1.458351 3 1 0 0.343300 2.488652 0.454510 4 6 0 1.268429 0.706283 -0.275364 5 1 0 1.837931 1.204938 -1.060349 6 6 0 1.242486 -0.733599 -0.302329 7 6 0 0.404674 -1.449000 0.488717 8 1 0 0.276994 -2.516356 0.367481 9 1 0 1.827901 -1.221588 -1.082704 10 1 0 0.007652 -1.071614 1.420941 11 6 0 -1.528743 -0.647486 -0.208375 12 6 0 -1.473972 0.705875 -0.298691 13 1 0 -1.361458 -1.290927 -1.062989 14 1 0 -1.992450 -1.141263 0.641311 15 1 0 -1.865719 1.362044 0.465100 16 1 0 -1.225974 1.199331 -1.230415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3330359 3.7695337 2.3971344 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6145091314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998162 -0.002351 0.000347 -0.060552 Ang= -6.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108758570369 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004064817 -0.007846183 0.020653986 2 1 -0.000298655 0.000637384 0.000106454 3 1 -0.000506641 0.000179370 0.000211617 4 6 -0.000134387 0.000237145 -0.002934601 5 1 -0.000061905 0.000218288 0.000968049 6 6 -0.000855279 0.000431184 0.002650812 7 6 -0.006776642 0.003022258 0.018792874 8 1 -0.000009208 0.000177441 0.000291160 9 1 0.000015629 -0.000139619 -0.001009313 10 1 0.001663396 0.000851607 0.000787072 11 6 0.008815804 -0.004441317 -0.021233849 12 6 -0.006105596 0.007760400 -0.016187660 13 1 0.000351333 -0.000252281 -0.000376565 14 1 -0.001424120 -0.001531688 0.000378489 15 1 0.000660131 0.000930545 -0.002958127 16 1 0.000601323 -0.000234534 -0.000140397 ------------------------------------------------------------------- Cartesian Forces: Max 0.021233849 RMS 0.006224656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015225704 RMS 0.002508664 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.73D-04 DEPred=-3.79D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.9584D+00 5.8156D-01 Trust test= 1.25D+00 RLast= 1.94D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00739 0.01305 0.01807 0.02075 0.02380 Eigenvalues --- 0.02671 0.02937 0.03168 0.03318 0.03403 Eigenvalues --- 0.03929 0.04325 0.04693 0.05699 0.07585 Eigenvalues --- 0.08895 0.11724 0.12367 0.12869 0.14381 Eigenvalues --- 0.14506 0.15409 0.15807 0.15942 0.16018 Eigenvalues --- 0.18133 0.31730 0.32448 0.33576 0.34258 Eigenvalues --- 0.34332 0.34450 0.35224 0.35639 0.35971 Eigenvalues --- 0.35976 0.36153 0.53986 0.55585 0.65829 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.27928295D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44100 -0.44100 Iteration 1 RMS(Cart)= 0.02558237 RMS(Int)= 0.00056125 Iteration 2 RMS(Cart)= 0.00056216 RMS(Int)= 0.00025247 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00025247 Iteration 1 RMS(Cart)= 0.00005389 RMS(Int)= 0.00004862 Iteration 2 RMS(Cart)= 0.00002479 RMS(Int)= 0.00005416 Iteration 3 RMS(Cart)= 0.00001284 RMS(Int)= 0.00006049 Iteration 4 RMS(Cart)= 0.00000695 RMS(Int)= 0.00006451 Iteration 5 RMS(Cart)= 0.00000381 RMS(Int)= 0.00006683 Iteration 6 RMS(Cart)= 0.00000209 RMS(Int)= 0.00006812 Iteration 7 RMS(Cart)= 0.00000115 RMS(Int)= 0.00006884 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00006924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04798 0.00040 0.00106 0.00092 0.00190 2.04988 R2 2.04746 -0.00048 -0.00121 -0.00195 -0.00316 2.04430 R3 2.56327 -0.00027 0.00083 -0.00132 -0.00063 2.56264 R4 4.16482 0.00971 0.00000 0.00000 0.00000 4.16482 R5 4.36070 0.00441 0.03037 0.04540 0.07588 4.43658 R6 4.10061 0.00282 0.02808 0.03090 0.05945 4.16007 R7 2.06075 -0.00004 -0.00054 -0.00076 -0.00130 2.05945 R8 2.72190 0.00110 -0.00082 -0.00114 -0.00195 2.71996 R9 5.13271 0.00538 0.03191 0.01889 0.05138 5.18409 R10 2.56299 -0.00011 0.00038 0.00012 0.00043 2.56342 R11 2.06130 -0.00016 0.00106 -0.00052 0.00054 2.06184 R12 2.04427 0.00010 -0.00093 0.00005 -0.00088 2.04339 R13 2.04325 0.00173 0.00081 0.00129 0.00210 2.04535 R14 4.16875 0.01523 0.00000 0.00000 0.00000 4.16875 R15 4.05877 0.00445 0.01339 0.01745 0.03115 4.08992 R16 2.56526 -0.00367 0.00022 -0.00543 -0.00522 2.56004 R17 2.04612 -0.00026 -0.00074 -0.00084 -0.00158 2.04454 R18 2.05347 -0.00153 0.00049 -0.00219 -0.00162 2.05185 R19 2.04178 0.00066 0.00136 0.00358 0.00506 2.04684 R20 2.04677 -0.00028 0.00204 -0.00198 0.00024 2.04701 A1 1.97060 0.00012 0.00178 0.00376 0.00530 1.97590 A2 2.15274 0.00017 -0.00469 -0.00822 -0.01272 2.14002 A3 2.12691 0.00011 0.00360 0.00618 0.00988 2.13679 A4 1.50080 0.00062 -0.00803 0.00142 -0.00638 1.49442 A5 2.19060 -0.00141 0.00506 -0.00293 0.00150 2.19210 A6 2.10643 -0.00062 0.00186 0.00454 0.00650 2.11293 A7 2.11838 0.00187 -0.00117 -0.00654 -0.00771 2.11068 A8 1.10922 0.00102 -0.00822 -0.01045 -0.01861 1.09061 A9 2.04098 -0.00094 0.00008 0.00404 0.00389 2.04487 A10 1.71478 0.00025 0.01076 0.01207 0.02305 1.73783 A11 1.72981 0.00055 0.00132 0.00723 0.00807 1.73788 A12 2.12646 -0.00006 0.00157 -0.00351 -0.00217 2.12428 A13 2.03862 0.00011 -0.00074 0.00149 0.00078 2.03940 A14 2.10926 -0.00012 -0.00078 -0.00054 -0.00133 2.10793 A15 2.12702 -0.00011 -0.00184 0.00040 -0.00145 2.12558 A16 2.14788 0.00099 -0.00218 0.00197 -0.00009 2.14779 A17 1.97976 -0.00046 0.00353 0.00081 0.00424 1.98400 A18 1.58846 0.00243 -0.00891 -0.02446 -0.03345 1.55501 A19 2.13378 -0.00108 0.00010 -0.00383 -0.00374 2.13004 A20 2.12030 0.00203 0.00046 0.00124 0.00178 2.12208 A21 1.99662 -0.00043 0.00040 0.00181 0.00222 1.99883 A22 2.14576 0.00042 -0.00021 0.00150 0.00080 2.14655 A23 2.11845 0.00011 0.00516 -0.00174 0.00312 2.12157 A24 1.99813 -0.00023 -0.00684 -0.00876 -0.01627 1.98186 A25 1.44215 0.00306 -0.00005 0.00153 0.00109 1.44324 A26 1.23672 0.00282 -0.01347 -0.02018 -0.03353 1.20319 A27 1.48114 0.00250 -0.01510 -0.01537 -0.03031 1.45083 A28 1.39499 0.00081 -0.00750 -0.00902 -0.01695 1.37804 D1 -2.88814 -0.00073 0.01158 0.01163 0.02304 -2.86510 D2 0.45886 -0.00242 0.00718 -0.00074 0.00632 0.46518 D3 1.93332 -0.00207 0.00411 0.00539 0.00899 1.94232 D4 -0.03898 0.00104 0.01489 0.01976 0.03478 -0.00420 D5 -2.97517 -0.00066 0.01050 0.00739 0.01806 -2.95711 D6 -1.50070 -0.00031 0.00742 0.01352 0.02073 -1.47997 D7 1.88127 0.00080 0.01078 0.02534 0.03612 1.91739 D8 -1.05492 -0.00090 0.00638 0.01297 0.01940 -1.03552 D9 0.41955 -0.00055 0.00330 0.01910 0.02208 0.44163 D10 2.20811 -0.00033 -0.00269 -0.01861 -0.02153 2.18657 D11 -0.00630 -0.00036 -0.00297 -0.02658 -0.02977 -0.03606 D12 -0.01464 0.00163 -0.01355 0.01032 -0.00303 -0.01767 D13 2.98550 0.00107 -0.01322 -0.01007 -0.02331 2.96219 D14 -2.95820 -0.00002 -0.01800 -0.00172 -0.01949 -2.97769 D15 0.04194 -0.00058 -0.01767 -0.02211 -0.03976 0.00218 D16 -1.14039 0.00031 -0.00479 0.01754 0.01317 -1.12721 D17 1.85975 -0.00025 -0.00446 -0.00284 -0.00710 1.85265 D18 -0.97610 -0.00123 -0.00539 -0.02617 -0.03156 -1.00767 D19 -3.07499 -0.00028 -0.00333 -0.02662 -0.02956 -3.10454 D20 1.12888 0.00049 -0.00647 -0.03588 -0.04225 1.08664 D21 2.97962 -0.00050 0.00496 -0.00873 -0.00405 2.97558 D22 -0.43310 0.00139 0.00320 0.00620 0.00948 -0.42361 D23 -0.01487 0.00006 0.00461 0.01233 0.01685 0.00198 D24 2.85560 0.00195 0.00284 0.02726 0.03038 2.88598 D25 2.02948 -0.00278 -0.00295 0.01590 0.01222 2.04170 D26 -1.36261 -0.00101 -0.00524 0.02962 0.02400 -1.33861 D27 -0.82891 -0.00068 -0.00583 -0.03628 -0.04225 -0.87117 D28 2.87509 0.00050 0.00373 -0.03041 -0.02666 2.84843 D29 -0.03640 -0.00109 0.01542 0.01968 0.03505 -0.00135 D30 0.01982 -0.00170 -0.00040 -0.02737 -0.02810 -0.00829 D31 -2.89167 -0.00329 0.01129 0.02272 0.03360 -2.85807 D32 -1.59592 0.00188 -0.00970 0.04831 0.03891 -1.55702 D33 1.81103 -0.00001 -0.01348 0.05200 0.03848 1.84952 D34 1.87626 0.00030 -0.00277 0.03953 0.03662 1.91288 D35 1.44623 0.00081 -0.00110 0.04621 0.04470 1.49093 D36 -1.48097 0.00182 -0.01249 -0.00666 -0.01846 -1.49943 D37 -1.91099 0.00233 -0.01081 0.00002 -0.01038 -1.92138 D38 -1.47996 -0.00184 0.00923 -0.01499 -0.00573 -1.48570 D39 1.87353 -0.00338 0.01940 0.02994 0.04874 1.92227 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.093349 0.001800 NO RMS Displacement 0.025795 0.001200 NO Predicted change in Energy=-2.598234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343563 -0.191103 -0.042048 2 1 0 -0.816381 0.754311 0.028371 3 1 0 -0.686416 -1.034437 -0.207047 4 6 0 -2.633108 -0.339870 0.350286 5 1 0 -3.061088 -1.328979 0.512113 6 6 0 -3.541897 0.776263 0.343780 7 6 0 -3.144255 2.017376 -0.032545 8 1 0 -3.851967 2.820831 -0.183715 9 1 0 -4.597807 0.552919 0.503856 10 1 0 -2.115143 2.348656 0.019144 11 6 0 -2.520364 1.568127 -2.100248 12 6 0 -1.714490 0.479203 -2.108542 13 1 0 -3.577724 1.501397 -2.319546 14 1 0 -2.115909 2.575238 -2.133257 15 1 0 -0.634383 0.545226 -2.155518 16 1 0 -2.098041 -0.508202 -2.335057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084752 0.000000 3 H 1.081795 1.808849 0.000000 4 C 1.356091 2.145077 2.140713 0.000000 5 H 2.133482 3.100453 2.498602 1.089813 0.000000 6 C 2.432557 2.743793 3.425758 1.439338 2.166001 7 C 2.849555 2.649159 3.922371 2.442221 3.391410 8 H 3.922232 3.678351 4.988422 3.429404 4.281424 9 H 3.382556 3.816520 4.280662 2.163493 2.429633 10 H 2.655081 2.056405 3.679367 2.757919 3.829208 11 C 2.952276 2.845500 3.704175 3.107777 3.938278 12 C 2.203927 2.334242 2.638887 2.749650 3.456976 13 H 3.611513 3.700793 4.387798 3.377953 4.036860 14 H 3.552789 3.110817 4.333992 3.864367 4.809808 15 H 2.347738 2.201412 2.508901 3.325260 4.064210 16 H 2.434683 2.970250 2.607304 2.743301 3.115688 6 7 8 9 10 6 C 0.000000 7 C 1.356503 0.000000 8 H 2.134163 1.081318 0.000000 9 H 1.091079 2.131941 2.484443 0.000000 10 H 2.147890 1.082354 1.811259 3.102135 0.000000 11 C 2.764751 2.206006 2.648685 3.482495 2.294613 12 C 3.072710 2.952960 3.709042 3.891475 2.860494 13 H 2.760509 2.384220 2.525449 3.148298 2.885561 14 H 3.377197 2.404516 2.622008 4.147765 2.164294 15 H 3.841030 3.601903 4.406726 4.772952 3.189696 16 H 3.303141 3.574168 4.334397 3.928644 3.701917 11 12 13 14 15 11 C 0.000000 12 C 1.354716 0.000000 13 H 1.081922 2.135660 0.000000 14 H 1.085793 2.134270 1.823387 0.000000 15 H 2.146231 1.083143 3.099101 2.513237 0.000000 16 H 2.131815 1.083231 2.495635 3.090088 1.812248 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 0.479346 1.401816 0.526263 2 1 0 0.079789 1.009523 1.455321 3 1 0 0.385489 2.476214 0.441762 4 6 0 1.287367 0.676302 -0.285965 5 1 0 1.876898 1.156145 -1.066923 6 6 0 1.222696 -0.761501 -0.301277 7 6 0 0.372204 -1.445638 0.504154 8 1 0 0.211539 -2.508912 0.390652 9 1 0 1.771692 -1.271050 -1.094635 10 1 0 -0.012342 -1.044696 1.433057 11 6 0 -1.537357 -0.618227 -0.227576 12 6 0 -1.461669 0.733518 -0.275695 13 1 0 -1.376374 -1.233662 -1.102721 14 1 0 -2.009691 -1.132143 0.604131 15 1 0 -1.868053 1.374805 0.496834 16 1 0 -1.234471 1.256154 -1.196901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3498061 3.7626839 2.4029867 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6541356742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.000014 -0.001110 0.010673 Ang= -1.23 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(RPM6) = 0.108525940662 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 0.004486242 -0.006723961 0.018380531 2 1 0.000343535 0.000286116 -0.000505985 3 1 -0.000297101 -0.000355133 0.001007061 4 6 -0.000251720 -0.000363966 -0.001503390 5 1 -0.000137723 0.000018999 0.000073143 6 6 -0.001739469 0.000498189 0.001701846 7 6 -0.006724128 0.003169948 0.017383312 8 1 0.000041650 0.000563082 0.000582741 9 1 0.000260815 0.000007061 -0.000041606 10 1 0.001003266 0.000872985 0.001141106 11 6 0.007045802 -0.001990095 -0.019576273 12 6 -0.001820369 0.004153080 -0.019771624 13 1 -0.000328059 0.000147942 0.000176912 14 1 -0.001284260 -0.000990996 0.000270470 15 1 -0.000484473 0.001165373 -0.000595447 16 1 -0.000114008 -0.000458623 0.001277202 ------------------------------------------------------------------- Cartesian Forces: Max 0.019771624 RMS 0.005826911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014843520 RMS 0.002436881 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.33D-04 DEPred=-2.60D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.9584D+00 6.5419D-01 Trust test= 8.95D-01 RLast= 2.18D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00782 0.01273 0.01860 0.02032 0.02274 Eigenvalues --- 0.02749 0.02912 0.03074 0.03287 0.03375 Eigenvalues --- 0.03888 0.04276 0.04652 0.05695 0.07872 Eigenvalues --- 0.08908 0.11751 0.12659 0.12980 0.14335 Eigenvalues --- 0.14464 0.15293 0.15802 0.15973 0.16026 Eigenvalues --- 0.18192 0.31739 0.32243 0.33673 0.34258 Eigenvalues --- 0.34308 0.34475 0.35076 0.35658 0.35944 Eigenvalues --- 0.35983 0.36151 0.54549 0.55676 0.67175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.82304401D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82264 0.49513 -0.31777 Iteration 1 RMS(Cart)= 0.00853487 RMS(Int)= 0.00010578 Iteration 2 RMS(Cart)= 0.00004730 RMS(Int)= 0.00009616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009616 Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00002254 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00002541 Iteration 4 RMS(Cart)= 0.00000319 RMS(Int)= 0.00002730 Iteration 5 RMS(Cart)= 0.00000175 RMS(Int)= 0.00002841 Iteration 6 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04988 0.00039 0.00042 0.00111 0.00152 2.05140 R2 2.04430 -0.00006 -0.00031 -0.00051 -0.00082 2.04348 R3 2.56264 0.00090 0.00071 0.00105 0.00174 2.56438 R4 4.16482 0.00946 0.00000 0.00000 0.00000 4.16482 R5 4.43658 0.00391 0.00843 0.01507 0.02357 4.46015 R6 4.16007 0.00208 0.00969 -0.00191 0.00804 4.16811 R7 2.05945 0.00005 -0.00016 0.00014 -0.00001 2.05943 R8 2.71996 0.00227 -0.00025 0.00278 0.00251 2.72247 R9 5.18409 0.00497 0.01388 -0.01564 -0.00154 5.18254 R10 2.56342 0.00027 0.00020 0.00001 0.00018 2.56360 R11 2.06184 -0.00026 0.00067 -0.00083 -0.00016 2.06168 R12 2.04339 0.00031 -0.00051 0.00090 0.00039 2.04378 R13 2.04535 0.00162 0.00021 0.00275 0.00297 2.04832 R14 4.16875 0.01484 0.00000 0.00000 0.00000 4.16875 R15 4.08992 0.00428 0.00412 0.00307 0.00719 4.09712 R16 2.56004 0.00061 0.00108 0.00062 0.00173 2.56177 R17 2.04454 0.00028 -0.00026 0.00076 0.00051 2.04504 R18 2.05185 -0.00107 0.00064 -0.00364 -0.00298 2.04887 R19 2.04684 -0.00022 0.00008 -0.00047 -0.00036 2.04648 R20 2.04701 -0.00009 0.00143 0.00074 0.00216 2.04917 A1 1.97590 -0.00020 0.00034 0.00061 0.00084 1.97674 A2 2.14002 0.00085 -0.00112 0.00182 0.00077 2.14079 A3 2.13679 -0.00036 0.00085 -0.00182 -0.00091 2.13588 A4 1.49442 0.00125 -0.00466 0.01066 0.00607 1.50049 A5 2.19210 -0.00162 0.00338 -0.00551 -0.00233 2.18977 A6 2.11293 -0.00089 0.00019 -0.00038 -0.00008 2.11285 A7 2.11068 0.00243 0.00052 0.00383 0.00428 2.11495 A8 1.09061 0.00098 -0.00262 -0.00118 -0.00377 1.08684 A9 2.04487 -0.00130 -0.00063 -0.00176 -0.00251 2.04236 A10 1.73783 -0.00002 0.00367 0.00100 0.00469 1.74252 A11 1.73788 0.00081 -0.00048 0.00983 0.00922 1.74710 A12 2.12428 0.00040 0.00151 -0.00209 -0.00057 2.12371 A13 2.03940 -0.00014 -0.00067 0.00041 -0.00025 2.03915 A14 2.10793 -0.00028 -0.00032 0.00069 0.00037 2.10831 A15 2.12558 0.00036 -0.00107 0.00003 -0.00110 2.12447 A16 2.14779 0.00040 -0.00155 0.00060 -0.00097 2.14682 A17 1.98400 -0.00049 0.00179 -0.00421 -0.00249 1.98151 A18 1.55501 0.00297 -0.00049 -0.01103 -0.01155 1.54346 A19 2.13004 -0.00089 0.00074 -0.00166 -0.00092 2.12912 A20 2.12208 0.00244 0.00001 0.00463 0.00459 2.12667 A21 1.99883 -0.00098 -0.00010 -0.00229 -0.00238 1.99645 A22 2.14655 0.00028 -0.00030 -0.00254 -0.00281 2.14375 A23 2.12157 0.00009 0.00316 0.00186 0.00510 2.12667 A24 1.98186 0.00020 -0.00204 0.00073 -0.00159 1.98027 A25 1.44324 0.00247 -0.00023 0.00458 0.00437 1.44761 A26 1.20319 0.00295 -0.00376 -0.00655 -0.01028 1.19291 A27 1.45083 0.00298 -0.00550 -0.00260 -0.00798 1.44286 A28 1.37804 0.00113 -0.00240 0.00347 0.00098 1.37903 D1 -2.86510 -0.00075 0.00426 -0.00269 0.00144 -2.86366 D2 0.46518 -0.00216 0.00406 -0.01324 -0.00934 0.45584 D3 1.94232 -0.00188 0.00136 -0.00344 -0.00226 1.94006 D4 -0.00420 0.00053 0.00456 0.00015 0.00473 0.00053 D5 -2.95711 -0.00088 0.00436 -0.01040 -0.00604 -2.96315 D6 -1.47997 -0.00060 0.00167 -0.00060 0.00104 -1.47894 D7 1.91739 0.00060 0.00136 0.00966 0.01102 1.92841 D8 -1.03552 -0.00081 0.00116 -0.00089 0.00024 -1.03527 D9 0.44163 -0.00054 -0.00153 0.00891 0.00732 0.44895 D10 2.18657 -0.00056 0.00188 -0.00805 -0.00635 2.18023 D11 -0.03606 -0.00042 0.00314 -0.01216 -0.00921 -0.04527 D12 -0.01767 0.00154 -0.00922 0.01157 0.00236 -0.01531 D13 2.96219 0.00136 -0.00539 0.00473 -0.00065 2.96154 D14 -2.97769 0.00016 -0.00951 0.00131 -0.00821 -2.98590 D15 0.00218 -0.00002 -0.00568 -0.00554 -0.01122 -0.00904 D16 -1.12721 0.00019 -0.00579 0.00763 0.00183 -1.12539 D17 1.85265 0.00001 -0.00195 0.00078 -0.00119 1.85147 D18 -1.00767 -0.00106 0.00171 -0.01092 -0.00908 -1.01675 D19 -3.10454 0.00005 0.00284 -0.01011 -0.00701 -3.11156 D20 1.08664 0.00119 0.00283 -0.01141 -0.00850 1.07814 D21 2.97558 -0.00014 0.00429 0.00958 0.01385 2.98943 D22 -0.42361 0.00108 0.00062 -0.00859 -0.00797 -0.43159 D23 0.00198 0.00003 0.00033 0.01673 0.01705 0.01903 D24 2.88598 0.00125 -0.00334 -0.00144 -0.00478 2.88120 D25 2.04170 -0.00261 -0.00429 0.00346 -0.00088 2.04082 D26 -1.33861 -0.00138 -0.00803 -0.01287 -0.02092 -1.35953 D27 -0.87117 -0.00067 0.00330 -0.01164 -0.00845 -0.87961 D28 2.84843 0.00098 0.00741 -0.00208 0.00529 2.85372 D29 -0.00135 -0.00150 0.00489 -0.00244 0.00246 0.00111 D30 -0.00829 -0.00135 0.00469 -0.00465 0.00003 -0.00826 D31 -2.85807 -0.00383 0.00218 -0.00501 -0.00280 -2.86087 D32 -1.55702 0.00090 -0.01389 0.00739 -0.00653 -1.56355 D33 1.84952 -0.00123 -0.01654 0.00501 -0.01155 1.83797 D34 1.91288 -0.00029 -0.00849 0.00604 -0.00238 1.91049 D35 1.49093 0.00041 -0.00872 0.00919 0.00037 1.49130 D36 -1.49943 0.00199 -0.00572 0.00660 0.00129 -1.49815 D37 -1.92138 0.00269 -0.00595 0.00975 0.00404 -1.91734 D38 -1.48570 -0.00102 0.00767 0.00800 0.01554 -1.47016 D39 1.92227 -0.00330 0.00533 0.00821 0.01327 1.93554 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.027939 0.001800 NO RMS Displacement 0.008514 0.001200 NO Predicted change in Energy=-9.454673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344044 -0.192807 -0.044874 2 1 0 -0.814345 0.752440 0.021114 3 1 0 -0.689703 -1.038708 -0.204982 4 6 0 -2.636021 -0.336948 0.344356 5 1 0 -3.065826 -1.324252 0.512208 6 6 0 -3.545161 0.780627 0.340758 7 6 0 -3.146401 2.022226 -0.033111 8 1 0 -3.853141 2.829389 -0.169851 9 1 0 -4.601324 0.556831 0.497917 10 1 0 -2.116304 2.354322 0.026137 11 6 0 -2.518766 1.562115 -2.097290 12 6 0 -1.707158 0.476401 -2.113110 13 1 0 -3.578324 1.488918 -2.304932 14 1 0 -2.124635 2.571595 -2.131032 15 1 0 -0.628127 0.550770 -2.167408 16 1 0 -2.083256 -0.515967 -2.335873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081362 1.809659 0.000000 4 C 1.357012 2.147034 2.140652 0.000000 5 H 2.134254 3.102095 2.498371 1.089806 0.000000 6 C 2.437458 2.749604 3.429497 1.440668 2.165565 7 C 2.855696 2.655896 3.928641 2.443087 3.391575 8 H 3.929994 3.685711 4.997074 3.430959 4.282266 9 H 3.386215 3.821886 4.282591 2.164448 2.428256 10 H 2.662573 2.064255 3.687988 2.759403 3.830113 11 C 2.944849 2.836945 3.700078 3.095452 3.929360 12 C 2.203926 2.329854 2.640401 2.750175 3.461304 13 H 3.595562 3.686796 4.375250 3.352678 4.014082 14 H 3.550112 3.107719 4.336241 3.853399 4.801061 15 H 2.360210 2.205668 2.526132 3.335961 4.079022 16 H 2.428897 2.962157 2.599219 2.742485 3.119348 6 7 8 9 10 6 C 0.000000 7 C 1.356597 0.000000 8 H 2.133776 1.081523 0.000000 9 H 1.090992 2.132176 2.483992 0.000000 10 H 2.148752 1.083927 1.811271 3.103043 0.000000 11 C 2.758313 2.206006 2.664875 3.476024 2.301849 12 C 3.080954 2.964353 3.730690 3.898734 2.875824 13 H 2.739061 2.373214 2.535934 3.125904 2.884495 14 H 3.366780 2.397308 2.626865 4.135775 2.168100 15 H 3.853935 3.614154 4.425274 4.784379 3.206105 16 H 3.314012 3.588233 4.360682 3.939787 3.717357 11 12 13 14 15 11 C 0.000000 12 C 1.355630 0.000000 13 H 1.082190 2.136176 0.000000 14 H 1.084218 2.136456 1.820890 0.000000 15 H 2.145286 1.082952 3.098821 2.514874 0.000000 16 H 2.136590 1.084375 2.501150 3.094626 1.812101 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 0.390099 1.429103 0.527375 2 1 0 0.010224 1.012472 1.455028 3 1 0 0.235566 2.496083 0.443601 4 6 0 1.239290 0.751776 -0.286003 5 1 0 1.803941 1.266503 -1.063114 6 6 0 1.266752 -0.688538 -0.302249 7 6 0 0.461610 -1.425596 0.503263 8 1 0 0.379240 -2.498705 0.396763 9 1 0 1.844668 -1.161164 -1.097800 10 1 0 0.058290 -1.051145 1.437082 11 6 0 -1.490568 -0.706517 -0.230485 12 6 0 -1.508910 0.648306 -0.273507 13 1 0 -1.277908 -1.305106 -1.106614 14 1 0 -1.928178 -1.258741 0.593574 15 1 0 -1.963466 1.254163 0.500509 16 1 0 -1.312017 1.194440 -1.189389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3368933 3.7684782 2.4016068 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6199977216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 -0.000888 0.000162 -0.030731 Ang= -3.52 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(RPM6) = 0.108429567468 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002975774 -0.005996088 0.018468761 2 1 0.000085137 -0.000146398 -0.000355697 3 1 -0.000188988 -0.000418365 0.000914328 4 6 0.000213921 0.000304656 -0.000839989 5 1 -0.000058458 -0.000041255 -0.000229557 6 6 -0.000501213 -0.000236973 0.000965561 7 6 -0.005944500 0.003354717 0.019173173 8 1 0.000143583 0.000338795 -0.000215096 9 1 0.000309999 -0.000010383 0.000048428 10 1 0.000344477 0.000438555 0.000536618 11 6 0.006637805 -0.003458621 -0.019787287 12 6 -0.002586956 0.004972210 -0.019277294 13 1 -0.000248416 0.000020581 -0.000264736 14 1 -0.000620033 -0.000588162 0.000072593 15 1 -0.000379015 0.001027168 -0.000389552 16 1 -0.000183116 0.000439563 0.001179748 ------------------------------------------------------------------- Cartesian Forces: Max 0.019787287 RMS 0.005878551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014851645 RMS 0.002419181 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -9.64D-05 DEPred=-9.45D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 1.9584D+00 1.8733D-01 Trust test= 1.02D+00 RLast= 6.24D-02 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00740 0.01374 0.01824 0.02101 0.02463 Eigenvalues --- 0.02750 0.02819 0.03029 0.03240 0.03652 Eigenvalues --- 0.03792 0.04221 0.04464 0.05610 0.07822 Eigenvalues --- 0.08555 0.12106 0.12615 0.13223 0.14329 Eigenvalues --- 0.14405 0.15055 0.15805 0.15964 0.15969 Eigenvalues --- 0.18099 0.31667 0.32262 0.33620 0.33833 Eigenvalues --- 0.34278 0.34458 0.34892 0.35940 0.35974 Eigenvalues --- 0.36049 0.37016 0.55182 0.56960 0.67279 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.55959222D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75111 -0.51819 -0.56535 0.33243 Iteration 1 RMS(Cart)= 0.01067745 RMS(Int)= 0.00015896 Iteration 2 RMS(Cart)= 0.00009075 RMS(Int)= 0.00012575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012575 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00001178 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00001483 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00001593 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001658 Iteration 6 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 -0.00005 0.00079 -0.00032 0.00050 2.05190 R2 2.04348 0.00008 -0.00044 0.00015 -0.00029 2.04319 R3 2.56438 -0.00060 0.00054 -0.00093 -0.00045 2.56393 R4 4.16482 0.00962 0.00000 0.00000 0.00001 4.16483 R5 4.46015 0.00379 0.01248 0.01349 0.02584 4.48599 R6 4.16811 0.00210 -0.00127 -0.00002 -0.00150 4.16661 R7 2.05943 0.00003 0.00009 -0.00010 -0.00001 2.05942 R8 2.72247 0.00076 0.00205 -0.00300 -0.00088 2.72158 R9 5.18254 0.00499 -0.01325 -0.00337 -0.01668 5.16586 R10 2.56360 0.00000 -0.00005 -0.00030 -0.00030 2.56330 R11 2.06168 -0.00029 -0.00080 -0.00044 -0.00124 2.06044 R12 2.04378 0.00019 0.00079 -0.00004 0.00075 2.04453 R13 2.04832 0.00064 0.00211 0.00065 0.00275 2.05108 R14 4.16875 0.01485 0.00000 0.00000 0.00000 4.16875 R15 4.09712 0.00441 0.00257 0.00873 0.01143 4.10854 R16 2.56177 -0.00095 -0.00008 0.00068 0.00054 2.56231 R17 2.04504 0.00029 0.00057 0.00048 0.00106 2.04610 R18 2.04887 -0.00066 -0.00298 -0.00113 -0.00414 2.04473 R19 2.04648 -0.00023 -0.00012 -0.00108 -0.00116 2.04532 R20 2.04917 -0.00075 0.00014 0.00002 0.00027 2.04944 A1 1.97674 -0.00012 0.00052 0.00030 0.00091 1.97765 A2 2.14079 0.00068 0.00115 0.00138 0.00249 2.14327 A3 2.13588 -0.00031 -0.00110 -0.00245 -0.00361 2.13227 A4 1.50049 0.00094 0.00913 0.00672 0.01585 1.51634 A5 2.18977 -0.00125 -0.00521 0.00168 -0.00357 2.18620 A6 2.11285 -0.00078 0.00004 0.00020 0.00003 2.11288 A7 2.11495 0.00194 0.00230 0.00037 0.00282 2.11777 A8 1.08684 0.00102 -0.00097 -0.00446 -0.00556 1.08129 A9 2.04236 -0.00096 -0.00104 -0.00068 -0.00170 2.04066 A10 1.74252 0.00001 0.00077 0.00051 0.00136 1.74388 A11 1.74710 0.00042 0.00781 0.00359 0.01145 1.75855 A12 2.12371 0.00043 -0.00211 -0.00234 -0.00449 2.11922 A13 2.03915 -0.00019 0.00055 0.00003 0.00055 2.03970 A14 2.10831 -0.00026 0.00056 0.00185 0.00235 2.11066 A15 2.12447 0.00038 0.00022 0.00175 0.00195 2.12642 A16 2.14682 0.00064 0.00089 0.00118 0.00205 2.14886 A17 1.98151 -0.00057 -0.00355 -0.00142 -0.00500 1.97652 A18 1.54346 0.00331 -0.00975 -0.00564 -0.01530 1.52816 A19 2.12912 -0.00070 -0.00164 0.00064 -0.00103 2.12809 A20 2.12667 0.00180 0.00352 0.00145 0.00505 2.13172 A21 1.99645 -0.00059 -0.00158 -0.00051 -0.00212 1.99433 A22 2.14375 0.00030 -0.00176 -0.00380 -0.00568 2.13806 A23 2.12667 -0.00021 0.00067 0.00143 0.00193 2.12861 A24 1.98027 0.00043 0.00017 0.00297 0.00357 1.98384 A25 1.44761 0.00234 0.00357 -0.00063 0.00280 1.45041 A26 1.19291 0.00308 -0.00537 -0.00584 -0.01123 1.18168 A27 1.44286 0.00297 -0.00167 -0.00323 -0.00510 1.43776 A28 1.37903 0.00115 0.00245 0.00461 0.00698 1.38601 D1 -2.86366 -0.00073 -0.00228 -0.00209 -0.00424 -2.86790 D2 0.45584 -0.00195 -0.01096 -0.00128 -0.01206 0.44378 D3 1.94006 -0.00187 -0.00270 0.00027 -0.00237 1.93769 D4 0.00053 0.00042 0.00043 -0.00554 -0.00506 -0.00453 D5 -2.96315 -0.00080 -0.00825 -0.00473 -0.01289 -2.97604 D6 -1.47894 -0.00072 0.00001 -0.00317 -0.00319 -1.48213 D7 1.92841 0.00039 0.00857 0.00400 0.01251 1.94093 D8 -1.03527 -0.00083 -0.00011 0.00481 0.00469 -1.03058 D9 0.44895 -0.00075 0.00815 0.00636 0.01438 0.46333 D10 2.18023 -0.00062 -0.00775 -0.00620 -0.01375 2.16647 D11 -0.04527 -0.00043 -0.01161 -0.00943 -0.02079 -0.06606 D12 -0.01531 0.00150 0.01128 0.00060 0.01188 -0.00343 D13 2.96154 0.00130 0.00404 -0.00236 0.00165 2.96319 D14 -2.98590 0.00032 0.00286 0.00129 0.00422 -2.98167 D15 -0.00904 0.00012 -0.00437 -0.00166 -0.00601 -0.01505 D16 -1.12539 0.00025 0.00805 0.00376 0.01196 -1.11343 D17 1.85147 0.00005 0.00081 0.00081 0.00173 1.85319 D18 -1.01675 -0.00086 -0.01011 -0.00507 -0.01546 -1.03221 D19 -3.11156 0.00014 -0.00964 -0.00550 -0.01538 -3.12694 D20 1.07814 0.00103 -0.01135 -0.00601 -0.01753 1.06061 D21 2.98943 -0.00054 0.00572 -0.01066 -0.00498 2.98446 D22 -0.43159 0.00139 -0.00619 -0.00405 -0.01021 -0.44180 D23 0.01903 -0.00034 0.01326 -0.00740 0.00587 0.02491 D24 2.88120 0.00158 0.00134 -0.00079 0.00064 2.88184 D25 2.04082 -0.00254 0.00441 0.00492 0.00919 2.05001 D26 -1.35953 -0.00064 -0.00617 0.01147 0.00527 -1.35426 D27 -0.87961 -0.00021 -0.01179 -0.00492 -0.01658 -0.89619 D28 2.85372 0.00082 -0.00504 0.00588 0.00094 2.85466 D29 0.00111 -0.00152 -0.00161 0.00282 0.00114 0.00225 D30 -0.00826 -0.00134 -0.00622 -0.00103 -0.00730 -0.01556 D31 -2.86087 -0.00368 -0.00279 -0.00409 -0.00710 -2.86798 D32 -1.56355 0.00145 0.01147 0.00313 0.01476 -1.54878 D33 1.83797 -0.00051 0.01045 -0.00343 0.00705 1.84502 D34 1.91049 -0.00012 0.00883 0.00296 0.01157 1.92207 D35 1.49130 0.00064 0.01152 0.00564 0.01727 1.50857 D36 -1.49815 0.00195 0.00608 0.00567 0.01130 -1.48685 D37 -1.91734 0.00270 0.00876 0.00835 0.01699 -1.90035 D38 -1.47016 -0.00168 0.00338 0.00643 0.00999 -1.46017 D39 1.93554 -0.00381 0.00670 0.00466 0.01158 1.94712 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.043173 0.001800 NO RMS Displacement 0.010686 0.001200 NO Predicted change in Energy=-4.530492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346643 -0.196973 -0.045256 2 1 0 -0.812520 0.746225 0.018768 3 1 0 -0.696566 -1.047283 -0.198165 4 6 0 -2.640331 -0.336583 0.339078 5 1 0 -3.074422 -1.322390 0.504655 6 6 0 -3.545520 0.783591 0.343397 7 6 0 -3.139766 2.022130 -0.032522 8 1 0 -3.840414 2.835035 -0.169731 9 1 0 -4.602053 0.562738 0.497653 10 1 0 -2.107517 2.351981 0.028455 11 6 0 -2.524638 1.558313 -2.099634 12 6 0 -1.700916 0.481358 -2.112059 13 1 0 -3.584706 1.470832 -2.301993 14 1 0 -2.147481 2.571892 -2.134171 15 1 0 -0.624125 0.573424 -2.171236 16 1 0 -2.064918 -0.517336 -2.327211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085821 0.000000 3 H 1.081207 1.810298 0.000000 4 C 1.356774 2.148480 2.138211 0.000000 5 H 2.134054 3.103458 2.494762 1.089800 0.000000 6 C 2.438774 2.752465 3.429567 1.440200 2.164046 7 C 2.853045 2.654550 3.926571 2.439477 3.388014 8 H 3.927780 3.683313 4.995696 3.429030 4.280855 9 H 3.386680 3.824075 4.281256 2.163857 2.426399 10 H 2.661114 2.062901 3.687429 2.758397 3.829186 11 C 2.947740 2.842263 3.707636 3.090523 3.922121 12 C 2.203932 2.323752 2.647348 2.749473 3.462256 13 H 3.589340 3.687275 4.371310 3.336743 3.992462 14 H 3.559708 3.122551 4.353355 3.849558 4.794585 15 H 2.373885 2.204873 2.554397 3.345875 4.093709 16 H 2.413684 2.944266 2.585743 2.733656 3.112342 6 7 8 9 10 6 C 0.000000 7 C 1.356439 0.000000 8 H 2.135107 1.081919 0.000000 9 H 1.090336 2.132883 2.487735 0.000000 10 H 2.151019 1.085383 1.809848 3.105518 0.000000 11 C 2.758766 2.206005 2.661918 3.471703 2.309255 12 C 3.085963 2.961206 3.726913 3.903052 2.871646 13 H 2.733482 2.377478 2.544204 3.114105 2.896463 14 H 3.360189 2.388263 2.606586 4.121665 2.174146 15 H 3.860323 3.605731 4.411963 4.790302 3.194113 16 H 3.319148 3.587449 4.364115 3.947591 3.712676 11 12 13 14 15 11 C 0.000000 12 C 1.355915 0.000000 13 H 1.082749 2.136305 0.000000 14 H 1.082027 2.137812 1.818272 0.000000 15 H 2.141748 1.082339 3.096366 2.513138 0.000000 16 H 2.138096 1.084518 2.502640 3.096355 1.813828 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 0.389345 1.431205 0.524276 2 1 0 0.006888 1.017684 1.452573 3 1 0 0.242120 2.498925 0.438783 4 6 0 1.235209 0.751134 -0.289881 5 1 0 1.798487 1.263442 -1.069574 6 6 0 1.270196 -0.688611 -0.299191 7 6 0 0.462368 -1.420858 0.507752 8 1 0 0.377822 -2.494832 0.407856 9 1 0 1.846136 -1.162360 -1.094607 10 1 0 0.059245 -1.044528 1.442592 11 6 0 -1.487829 -0.709616 -0.238793 12 6 0 -1.512144 0.645805 -0.266168 13 1 0 -1.264974 -1.296304 -1.121107 14 1 0 -1.920603 -1.276767 0.574735 15 1 0 -1.976398 1.235019 0.514057 16 1 0 -1.311584 1.205358 -1.173282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3396236 3.7683240 2.4029503 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6356564636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000147 -0.000833 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108349915449 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003024435 -0.005937483 0.018503509 2 1 -0.000018168 -0.000343567 -0.000130564 3 1 0.000031827 -0.000337330 0.000476935 4 6 0.000291830 -0.000125480 0.000386753 5 1 0.000011498 -0.000191656 -0.000277284 6 6 -0.000094749 -0.000085639 -0.000419260 7 6 -0.005660285 0.004649882 0.019507921 8 1 0.000040407 0.000079098 -0.000096756 9 1 0.000068486 0.000108174 0.000303284 10 1 -0.000226210 -0.000139854 0.000322546 11 6 0.005634530 -0.004643280 -0.019055118 12 6 -0.003002735 0.005545500 -0.019558340 13 1 -0.000074279 -0.000022656 -0.000276567 14 1 0.000075568 0.000180044 -0.000367984 15 1 0.000021783 0.000582900 -0.000051296 16 1 -0.000123937 0.000681346 0.000732222 ------------------------------------------------------------------- Cartesian Forces: Max 0.019558340 RMS 0.005885456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014772693 RMS 0.002414297 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -7.97D-05 DEPred=-4.53D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 1.9584D+00 2.4487D-01 Trust test= 1.76D+00 RLast= 8.16D-02 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00632 0.01180 0.01838 0.02137 0.02322 Eigenvalues --- 0.02607 0.02939 0.02989 0.03237 0.03618 Eigenvalues --- 0.03744 0.04156 0.04446 0.05685 0.07324 Eigenvalues --- 0.08357 0.11637 0.12690 0.13188 0.14331 Eigenvalues --- 0.14376 0.15445 0.15754 0.15865 0.16084 Eigenvalues --- 0.18539 0.31387 0.32501 0.33524 0.34213 Eigenvalues --- 0.34335 0.34822 0.35544 0.35967 0.36052 Eigenvalues --- 0.36458 0.37276 0.55342 0.57075 0.67352 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.36065315D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24572 0.06058 -0.22786 -0.25971 0.18127 Iteration 1 RMS(Cart)= 0.00887170 RMS(Int)= 0.00010685 Iteration 2 RMS(Cart)= 0.00005687 RMS(Int)= 0.00008634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008634 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000625 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05190 -0.00027 0.00030 -0.00079 -0.00045 2.05146 R2 2.04319 0.00022 -0.00007 0.00047 0.00040 2.04358 R3 2.56393 -0.00044 0.00003 -0.00021 -0.00021 2.56372 R4 4.16483 0.00973 0.00000 0.00000 0.00000 4.16483 R5 4.48599 0.00354 0.00704 0.01057 0.01752 4.50352 R6 4.16661 0.00218 -0.00478 0.00162 -0.00326 4.16335 R7 2.05942 0.00013 0.00011 0.00029 0.00040 2.05983 R8 2.72158 0.00140 0.00074 0.00039 0.00116 2.72274 R9 5.16586 0.00519 -0.01366 0.00093 -0.01276 5.15310 R10 2.56330 0.00012 -0.00014 0.00043 0.00031 2.56361 R11 2.06044 -0.00005 -0.00075 0.00013 -0.00062 2.05981 R12 2.04453 0.00005 0.00062 -0.00018 0.00044 2.04497 R13 2.05108 -0.00002 0.00142 -0.00065 0.00076 2.05184 R14 4.16875 0.01477 0.00000 0.00000 0.00000 4.16875 R15 4.10854 0.00436 0.00195 0.00958 0.01160 4.12014 R16 2.56231 -0.00116 0.00016 -0.00012 0.00000 2.56231 R17 2.04610 0.00013 0.00060 0.00010 0.00070 2.04680 R18 2.04473 0.00037 -0.00226 0.00070 -0.00157 2.04316 R19 2.04532 0.00016 -0.00056 0.00025 -0.00027 2.04505 R20 2.04944 -0.00087 -0.00009 -0.00116 -0.00116 2.04828 A1 1.97765 -0.00017 0.00017 -0.00021 0.00000 1.97766 A2 2.14327 0.00048 0.00178 0.00026 0.00202 2.14529 A3 2.13227 -0.00003 -0.00187 -0.00072 -0.00264 2.12963 A4 1.51634 0.00064 0.00856 0.00441 0.01299 1.52933 A5 2.18620 -0.00123 -0.00355 0.00126 -0.00236 2.18385 A6 2.11288 -0.00079 -0.00027 -0.00061 -0.00103 2.11185 A7 2.11777 0.00168 0.00188 -0.00009 0.00188 2.11966 A8 1.08129 0.00109 -0.00060 -0.00423 -0.00493 1.07636 A9 2.04066 -0.00074 -0.00091 0.00023 -0.00066 2.04000 A10 1.74388 0.00002 -0.00085 0.00034 -0.00044 1.74345 A11 1.75855 0.00008 0.00573 0.00103 0.00678 1.76532 A12 2.11922 0.00092 -0.00209 0.00132 -0.00080 2.11842 A13 2.03970 -0.00027 0.00042 -0.00001 0.00040 2.04010 A14 2.11066 -0.00064 0.00091 -0.00036 0.00052 2.11117 A15 2.12642 0.00033 0.00079 0.00044 0.00121 2.12764 A16 2.14886 0.00026 0.00109 -0.00074 0.00032 2.14918 A17 1.97652 -0.00012 -0.00311 0.00033 -0.00280 1.97372 A18 1.52816 0.00350 -0.00626 -0.00409 -0.01028 1.51787 A19 2.12809 -0.00062 -0.00087 -0.00027 -0.00116 2.12693 A20 2.13172 0.00142 0.00260 -0.00119 0.00147 2.13320 A21 1.99433 -0.00039 -0.00124 0.00009 -0.00118 1.99315 A22 2.13806 0.00060 -0.00211 -0.00098 -0.00314 2.13492 A23 2.12861 -0.00043 0.00016 -0.00083 -0.00077 2.12783 A24 1.98384 0.00035 0.00193 0.00191 0.00414 1.98798 A25 1.45041 0.00216 0.00213 -0.00252 -0.00047 1.44994 A26 1.18168 0.00322 -0.00300 -0.00462 -0.00765 1.17403 A27 1.43776 0.00300 0.00013 -0.00215 -0.00216 1.43560 A28 1.38601 0.00105 0.00377 0.00207 0.00578 1.39179 D1 -2.86790 -0.00069 -0.00355 -0.00025 -0.00374 -2.87163 D2 0.44378 -0.00173 -0.00828 0.00308 -0.00510 0.43868 D3 1.93769 -0.00189 -0.00226 0.00171 -0.00055 1.93714 D4 -0.00453 0.00056 -0.00319 -0.00335 -0.00650 -0.01103 D5 -2.97604 -0.00049 -0.00792 -0.00002 -0.00786 -2.98390 D6 -1.48213 -0.00065 -0.00189 -0.00138 -0.00331 -1.48544 D7 1.94093 0.00034 0.00485 0.00397 0.00878 1.94970 D8 -1.03058 -0.00070 0.00012 0.00730 0.00741 -1.02317 D9 0.46333 -0.00086 0.00615 0.00593 0.01196 0.47529 D10 2.16647 -0.00045 -0.00590 -0.00609 -0.01186 2.15461 D11 -0.06606 -0.00036 -0.00904 -0.00951 -0.01838 -0.08444 D12 -0.00343 0.00134 0.00897 -0.00227 0.00670 0.00327 D13 2.96319 0.00132 0.00381 0.00373 0.00751 2.97071 D14 -2.98167 0.00036 0.00439 0.00101 0.00544 -2.97623 D15 -0.01505 0.00034 -0.00077 0.00701 0.00625 -0.00880 D16 -1.11343 0.00016 0.00650 0.00210 0.00869 -1.10473 D17 1.85319 0.00015 0.00134 0.00810 0.00951 1.86270 D18 -1.03221 -0.00087 -0.00684 -0.00557 -0.01262 -1.04484 D19 -3.12694 0.00016 -0.00688 -0.00516 -0.01221 -3.13915 D20 1.06061 0.00091 -0.00756 -0.00583 -0.01350 1.04711 D21 2.98446 -0.00044 0.00066 0.00081 0.00145 2.98591 D22 -0.44180 0.00160 -0.00552 0.00097 -0.00455 -0.44635 D23 0.02491 -0.00047 0.00609 -0.00548 0.00062 0.02553 D24 2.88184 0.00157 -0.00009 -0.00532 -0.00537 2.87646 D25 2.05001 -0.00280 0.00416 -0.00032 0.00375 2.05376 D26 -1.35426 -0.00085 -0.00108 -0.00014 -0.00123 -1.35549 D27 -0.89619 -0.00023 -0.00758 -0.00485 -0.01233 -0.90852 D28 2.85466 0.00074 -0.00177 -0.00262 -0.00431 2.85036 D29 0.00225 -0.00156 -0.00256 -0.00334 -0.00595 -0.00370 D30 -0.01556 -0.00110 -0.00382 0.00364 -0.00019 -0.01574 D31 -2.86798 -0.00341 -0.00461 0.00293 -0.00183 -2.86980 D32 -1.54878 0.00114 0.00867 -0.00016 0.00861 -1.54017 D33 1.84502 -0.00051 0.00675 0.00569 0.01248 1.85749 D34 1.92207 -0.00013 0.00613 0.00310 0.00905 1.93112 D35 1.50857 0.00062 0.00831 0.00582 0.01424 1.52281 D36 -1.48685 0.00188 0.00685 0.00339 0.00994 -1.47691 D37 -1.90035 0.00263 0.00904 0.00611 0.01512 -1.88522 D38 -1.46017 -0.00184 0.00297 0.00450 0.00755 -1.45262 D39 1.94712 -0.00401 0.00276 0.00424 0.00709 1.95421 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.035281 0.001800 NO RMS Displacement 0.008876 0.001200 NO Predicted change in Energy=-2.600280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348144 -0.201737 -0.045733 2 1 0 -0.809288 0.738477 0.018511 3 1 0 -0.701916 -1.056106 -0.193743 4 6 0 -2.643125 -0.336819 0.335460 5 1 0 -3.081059 -1.321888 0.496653 6 6 0 -3.545263 0.786575 0.344101 7 6 0 -3.136080 2.023971 -0.032463 8 1 0 -3.833117 2.840934 -0.165738 9 1 0 -4.601560 0.569366 0.502759 10 1 0 -2.102742 2.351675 0.028831 11 6 0 -2.530070 1.554545 -2.101001 12 6 0 -1.695479 0.485960 -2.110617 13 1 0 -3.588982 1.454883 -2.305736 14 1 0 -2.165033 2.571526 -2.139447 15 1 0 -0.620232 0.592094 -2.171625 16 1 0 -2.050445 -0.516501 -2.320185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085586 0.000000 3 H 1.081417 1.810278 0.000000 4 C 1.356661 2.149343 2.136755 0.000000 5 H 2.133521 3.103976 2.491507 1.090014 0.000000 6 C 2.440505 2.755700 3.430652 1.440813 2.164341 7 C 2.854938 2.658770 3.929127 2.439611 3.387885 8 H 3.930311 3.687522 4.999212 3.430072 4.281756 9 H 3.388238 3.826803 4.281880 2.164401 2.426685 10 H 2.663624 2.067738 3.691182 2.759354 3.830277 11 C 2.950527 2.849455 3.714200 3.086484 3.914750 12 C 2.203932 2.319976 2.653213 2.749234 3.462081 13 H 3.587947 3.693517 4.370438 3.328777 3.977666 14 H 3.569585 3.139251 4.368774 3.848663 4.790282 15 H 2.383158 2.203149 2.575898 3.352677 4.103498 16 H 2.401133 2.930007 2.575162 2.726904 3.105703 6 7 8 9 10 6 C 0.000000 7 C 1.356606 0.000000 8 H 2.136161 1.082151 0.000000 9 H 1.090007 2.133066 2.489460 0.000000 10 H 2.151697 1.085788 1.808709 3.105692 0.000000 11 C 2.756614 2.206005 2.664202 3.470046 2.313917 12 C 3.088319 2.959651 3.727996 3.909220 2.867751 13 H 2.733163 2.386787 2.561314 3.114016 2.909184 14 H 3.355457 2.383722 2.598194 4.114190 2.180286 15 H 3.862966 3.599413 4.404940 4.796229 3.183704 16 H 3.321281 3.586959 4.369432 3.956806 3.707701 11 12 13 14 15 11 C 0.000000 12 C 1.355917 0.000000 13 H 1.083117 2.135939 0.000000 14 H 1.081194 2.137966 1.817188 0.000000 15 H 2.139809 1.082193 3.094490 2.511095 0.000000 16 H 2.137128 1.083904 2.500732 3.095434 1.815643 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 0.390227 1.434097 0.521154 2 1 0 0.007029 1.025297 1.450959 3 1 0 0.249348 2.502690 0.433267 4 6 0 1.233067 0.750332 -0.292858 5 1 0 1.793547 1.260198 -1.076458 6 6 0 1.270671 -0.689985 -0.296868 7 6 0 0.461493 -1.419934 0.511084 8 1 0 0.378641 -2.494824 0.417292 9 1 0 1.849920 -1.165805 -1.088184 10 1 0 0.058431 -1.041795 1.445689 11 6 0 -1.485393 -0.710539 -0.245786 12 6 0 -1.513942 0.645012 -0.259105 13 1 0 -1.261399 -1.286500 -1.135303 14 1 0 -1.918114 -1.288414 0.559069 15 1 0 -1.983433 1.221629 0.527173 16 1 0 -1.310704 1.213632 -1.159223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3357083 3.7699938 2.4025442 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6253244862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000017 -0.000182 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108320951739 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002960577 -0.006032957 0.018737881 2 1 -0.000053181 -0.000280302 -0.000015315 3 1 0.000078391 -0.000193426 0.000162448 4 6 -0.000090084 0.000185762 0.000680245 5 1 0.000015770 -0.000091069 -0.000195551 6 6 0.000496595 -0.000213715 -0.000733100 7 6 -0.005465298 0.004763854 0.019779756 8 1 -0.000014086 -0.000155210 -0.000190776 9 1 -0.000036856 0.000062523 0.000205125 10 1 -0.000355411 -0.000377599 0.000075219 11 6 0.005172649 -0.004763587 -0.019129684 12 6 -0.003089082 0.005883970 -0.019539270 13 1 0.000000848 0.000018246 0.000110912 14 1 0.000285976 0.000532477 -0.000431865 15 1 0.000121028 0.000264340 0.000193449 16 1 -0.000027835 0.000396694 0.000290526 ------------------------------------------------------------------- Cartesian Forces: Max 0.019779756 RMS 0.005923570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014534039 RMS 0.002393977 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.90D-05 DEPred=-2.60D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 1.9584D+00 1.9188D-01 Trust test= 1.11D+00 RLast= 6.40D-02 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00551 0.01072 0.01810 0.02182 0.02331 Eigenvalues --- 0.02581 0.02931 0.02998 0.03214 0.03471 Eigenvalues --- 0.03681 0.04268 0.04481 0.05681 0.06882 Eigenvalues --- 0.08476 0.11568 0.12706 0.13252 0.14332 Eigenvalues --- 0.14427 0.15478 0.15841 0.15958 0.16084 Eigenvalues --- 0.18490 0.31403 0.32542 0.33705 0.34228 Eigenvalues --- 0.34374 0.34952 0.35632 0.35967 0.36063 Eigenvalues --- 0.36380 0.37916 0.55345 0.56992 0.67448 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.93639131D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27997 -0.19360 -0.22199 0.10013 0.03548 Iteration 1 RMS(Cart)= 0.00424285 RMS(Int)= 0.00002205 Iteration 2 RMS(Cart)= 0.00001324 RMS(Int)= 0.00001580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001580 Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05146 -0.00026 -0.00035 -0.00037 -0.00071 2.05075 R2 2.04358 0.00018 0.00031 0.00030 0.00061 2.04419 R3 2.56372 -0.00045 -0.00031 0.00030 0.00000 2.56372 R4 4.16483 0.00977 0.00000 0.00000 0.00000 4.16483 R5 4.50352 0.00344 0.00125 0.00608 0.00733 4.51085 R6 4.16335 0.00226 -0.00424 0.00093 -0.00331 4.16004 R7 2.05983 0.00005 0.00016 0.00011 0.00027 2.06010 R8 2.72274 0.00084 -0.00002 -0.00057 -0.00060 2.72214 R9 5.15310 0.00537 -0.00663 0.00129 -0.00536 5.14774 R10 2.56361 -0.00017 0.00002 -0.00020 -0.00018 2.56343 R11 2.05981 0.00005 -0.00028 0.00023 -0.00005 2.05977 R12 2.04497 -0.00008 0.00017 -0.00026 -0.00010 2.04487 R13 2.05184 -0.00015 -0.00003 -0.00051 -0.00053 2.05131 R14 4.16875 0.01453 0.00000 0.00000 0.00000 4.16875 R15 4.12014 0.00430 0.00215 0.00744 0.00956 4.12970 R16 2.56231 -0.00100 0.00000 0.00055 0.00056 2.56287 R17 2.04680 -0.00002 0.00027 -0.00015 0.00013 2.04692 R18 2.04316 0.00064 -0.00034 0.00091 0.00057 2.04373 R19 2.04505 0.00019 -0.00031 0.00034 0.00002 2.04507 R20 2.04828 -0.00060 -0.00060 -0.00034 -0.00095 2.04733 A1 1.97766 -0.00018 -0.00022 -0.00020 -0.00042 1.97724 A2 2.14529 0.00036 0.00113 0.00009 0.00122 2.14651 A3 2.12963 0.00013 -0.00128 -0.00025 -0.00154 2.12810 A4 1.52933 0.00040 0.00441 0.00197 0.00638 1.53571 A5 2.18385 -0.00119 -0.00070 0.00112 0.00043 2.18428 A6 2.11185 -0.00072 -0.00050 -0.00016 -0.00066 2.11118 A7 2.11966 0.00159 0.00046 -0.00026 0.00019 2.11985 A8 1.07636 0.00112 -0.00069 -0.00291 -0.00360 1.07275 A9 2.04000 -0.00072 -0.00013 0.00005 -0.00004 2.03996 A10 1.74345 0.00002 -0.00146 0.00061 -0.00085 1.74260 A11 1.76532 0.00001 0.00135 0.00009 0.00146 1.76678 A12 2.11842 0.00107 -0.00046 0.00057 0.00011 2.11853 A13 2.04010 -0.00035 0.00017 0.00011 0.00029 2.04039 A14 2.11117 -0.00071 0.00034 -0.00035 0.00000 2.11118 A15 2.12764 0.00017 0.00071 -0.00022 0.00051 2.12815 A16 2.14918 0.00022 0.00040 -0.00060 -0.00021 2.14898 A17 1.97372 0.00010 -0.00103 0.00123 0.00022 1.97394 A18 1.51787 0.00370 -0.00145 -0.00201 -0.00347 1.51441 A19 2.12693 -0.00050 -0.00016 0.00067 0.00051 2.12744 A20 2.13320 0.00134 0.00016 -0.00033 -0.00016 2.13303 A21 1.99315 -0.00038 -0.00027 0.00014 -0.00013 1.99302 A22 2.13492 0.00062 -0.00102 -0.00077 -0.00176 2.13316 A23 2.12783 -0.00033 -0.00085 0.00029 -0.00056 2.12727 A24 1.98798 0.00023 0.00226 0.00044 0.00272 1.99070 A25 1.44994 0.00194 -0.00052 -0.00277 -0.00326 1.44668 A26 1.17403 0.00328 -0.00053 -0.00267 -0.00321 1.17082 A27 1.43560 0.00298 0.00111 -0.00145 -0.00035 1.43525 A28 1.39179 0.00097 0.00269 0.00133 0.00404 1.39583 D1 -2.87163 -0.00068 -0.00243 0.00014 -0.00230 -2.87393 D2 0.43868 -0.00169 -0.00143 0.00277 0.00134 0.44002 D3 1.93714 -0.00187 -0.00037 0.00115 0.00079 1.93793 D4 -0.01103 0.00068 -0.00413 -0.00152 -0.00566 -0.01669 D5 -2.98390 -0.00033 -0.00314 0.00111 -0.00202 -2.98592 D6 -1.48544 -0.00052 -0.00208 -0.00051 -0.00257 -1.48801 D7 1.94970 0.00029 0.00076 0.00238 0.00315 1.95285 D8 -1.02317 -0.00072 0.00176 0.00502 0.00678 -1.01639 D9 0.47529 -0.00090 0.00282 0.00340 0.00623 0.48152 D10 2.15461 -0.00032 -0.00288 -0.00317 -0.00603 2.14858 D11 -0.08444 -0.00024 -0.00464 -0.00512 -0.00976 -0.09420 D12 0.00327 0.00126 0.00269 -0.00246 0.00022 0.00349 D13 2.97071 0.00127 0.00316 -0.00034 0.00282 2.97352 D14 -2.97623 0.00030 0.00369 0.00009 0.00377 -2.97246 D15 -0.00880 0.00031 0.00416 0.00221 0.00637 -0.00243 D16 -1.10473 0.00006 0.00275 0.00089 0.00362 -1.10111 D17 1.86270 0.00008 0.00322 0.00300 0.00622 1.86892 D18 -1.04484 -0.00084 -0.00252 -0.00345 -0.00597 -1.05080 D19 -3.13915 0.00011 -0.00275 -0.00327 -0.00606 3.13798 D20 1.04711 0.00087 -0.00264 -0.00356 -0.00619 1.04092 D21 2.98591 -0.00045 -0.00176 -0.00074 -0.00248 2.98342 D22 -0.44635 0.00172 -0.00141 0.00128 -0.00014 -0.44649 D23 0.02553 -0.00051 -0.00223 -0.00299 -0.00522 0.02031 D24 2.87646 0.00166 -0.00188 -0.00098 -0.00288 2.87358 D25 2.05376 -0.00266 0.00153 0.00076 0.00234 2.05610 D26 -1.35549 -0.00066 0.00210 0.00243 0.00454 -1.35094 D27 -0.90852 -0.00008 -0.00224 -0.00288 -0.00510 -0.91362 D28 2.85036 0.00098 -0.00090 0.00398 0.00309 2.85344 D29 -0.00370 -0.00134 -0.00315 0.00409 0.00095 -0.00275 D30 -0.01574 -0.00105 0.00031 0.00178 0.00213 -0.01362 D31 -2.86980 -0.00337 -0.00194 0.00189 -0.00001 -2.86981 D32 -1.54017 0.00115 0.00319 0.00052 0.00369 -1.53648 D33 1.85749 -0.00070 0.00430 -0.00161 0.00270 1.86020 D34 1.93112 -0.00019 0.00256 0.00237 0.00491 1.93603 D35 1.52281 0.00050 0.00384 0.00380 0.00768 1.53049 D36 -1.47691 0.00187 0.00424 0.00226 0.00646 -1.47046 D37 -1.88522 0.00256 0.00552 0.00370 0.00923 -1.87599 D38 -1.45262 -0.00190 0.00107 0.00203 0.00308 -1.44954 D39 1.95421 -0.00411 -0.00055 0.00231 0.00175 1.95595 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.018483 0.001800 NO RMS Displacement 0.004244 0.001200 NO Predicted change in Energy=-8.099276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349278 -0.204164 -0.046122 2 1 0 -0.807641 0.733990 0.018507 3 1 0 -0.705009 -1.060768 -0.192099 4 6 0 -2.644367 -0.337132 0.335446 5 1 0 -3.084218 -1.322027 0.493431 6 6 0 -3.544701 0.787301 0.344340 7 6 0 -3.134104 2.024015 -0.032578 8 1 0 -3.829938 2.841594 -0.167931 9 1 0 -4.600941 0.572180 0.506021 10 1 0 -2.100534 2.350119 0.028330 11 6 0 -2.532652 1.554002 -2.102314 12 6 0 -1.692977 0.489015 -2.109780 13 1 0 -3.591664 1.449242 -2.304319 14 1 0 -2.172092 2.572754 -2.144467 15 1 0 -0.618403 0.601874 -2.170758 16 1 0 -2.044016 -0.515042 -2.315680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085210 0.000000 3 H 1.081741 1.809985 0.000000 4 C 1.356662 2.149724 2.136133 0.000000 5 H 2.133250 3.104120 2.489748 1.090159 0.000000 6 C 2.440358 2.756902 3.430303 1.440496 2.164148 7 C 2.854920 2.660677 3.929610 2.439323 3.387501 8 H 3.930032 3.689313 4.999419 3.429761 4.281265 9 H 3.388346 3.827921 4.281610 2.164284 2.426649 10 H 2.663510 2.069671 3.691914 2.758875 3.829962 11 C 2.952871 2.854114 3.718363 3.087319 3.913267 12 C 2.203931 2.318068 2.656202 2.750780 3.462965 13 H 3.586294 3.695658 4.369714 3.325186 3.970496 14 H 3.576499 3.149799 4.377962 3.852329 4.791638 15 H 2.387038 2.201396 2.585917 3.356683 4.108471 16 H 2.393783 2.921837 2.569115 2.724067 3.102313 6 7 8 9 10 6 C 0.000000 7 C 1.356510 0.000000 8 H 2.136329 1.082100 0.000000 9 H 1.089982 2.132961 2.489758 0.000000 10 H 2.151252 1.085505 1.808564 3.105043 0.000000 11 C 2.756482 2.206006 2.661331 3.470620 2.315204 12 C 3.088780 2.957674 3.724514 3.912235 2.863795 13 H 2.730526 2.387579 2.561167 3.112216 2.911409 14 H 3.356495 2.384671 2.593727 4.114205 2.185345 15 H 3.863072 3.594864 4.397910 4.798607 3.176327 16 H 3.320220 3.584362 4.366846 3.960039 3.702259 11 12 13 14 15 11 C 0.000000 12 C 1.356211 0.000000 13 H 1.083184 2.136561 0.000000 14 H 1.081496 2.138392 1.817420 0.000000 15 H 2.139061 1.082204 3.094536 2.509782 0.000000 16 H 2.136641 1.083399 2.500751 3.095190 1.816831 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 0.404172 1.431710 0.518803 2 1 0 0.016566 1.030025 1.449443 3 1 0 0.276485 2.502123 0.428946 4 6 0 1.240812 0.738205 -0.293365 5 1 0 1.804236 1.241310 -1.079422 6 6 0 1.264219 -0.702099 -0.295153 7 6 0 0.447158 -1.422880 0.512934 8 1 0 0.351830 -2.496720 0.419540 9 1 0 1.841535 -1.185049 -1.083523 10 1 0 0.047153 -1.039418 1.446354 11 6 0 -1.491876 -0.697763 -0.249179 12 6 0 -1.508557 0.658327 -0.256218 13 1 0 -1.268951 -1.271989 -1.140165 14 1 0 -1.932644 -1.275604 0.551732 15 1 0 -1.974602 1.233757 0.532989 16 1 0 -1.297183 1.228571 -1.152821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3365926 3.7693002 2.4019094 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6250057484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000227 0.000201 0.004668 Ang= 0.54 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(RPM6) = 0.108309382586 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 0.003084901 -0.006335282 0.019006715 2 1 -0.000036832 -0.000124732 0.000020416 3 1 0.000042158 -0.000061115 0.000009369 4 6 -0.000044958 0.000030443 0.000397225 5 1 0.000041311 -0.000035022 -0.000050466 6 6 0.000297766 -0.000139949 -0.000452534 7 6 -0.005461750 0.004867268 0.019511280 8 1 -0.000052037 -0.000122330 -0.000048826 9 1 -0.000077361 0.000031454 0.000088536 10 1 -0.000220359 -0.000317531 0.000041480 11 6 0.005352562 -0.004853821 -0.018943405 12 6 -0.003358108 0.006401974 -0.019478104 13 1 0.000083312 0.000001024 0.000057558 14 1 0.000222816 0.000381574 -0.000405655 15 1 0.000113554 0.000105537 0.000194218 16 1 0.000013023 0.000170509 0.000052193 ------------------------------------------------------------------- Cartesian Forces: Max 0.019511280 RMS 0.005931890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014542472 RMS 0.002395815 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.16D-05 DEPred=-8.10D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 1.9584D+00 1.0237D-01 Trust test= 1.43D+00 RLast= 3.41D-02 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00495 0.01151 0.01815 0.02111 0.02290 Eigenvalues --- 0.02519 0.02862 0.02992 0.03104 0.03398 Eigenvalues --- 0.03718 0.04292 0.04398 0.05755 0.06713 Eigenvalues --- 0.08482 0.11691 0.12677 0.13180 0.14338 Eigenvalues --- 0.14430 0.15199 0.15810 0.16027 0.16047 Eigenvalues --- 0.18216 0.31437 0.32318 0.33760 0.34074 Eigenvalues --- 0.34289 0.34502 0.35097 0.35856 0.35976 Eigenvalues --- 0.36172 0.37199 0.55566 0.56660 0.67938 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.75655925D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80544 -0.70934 -0.32958 0.25857 -0.02508 Iteration 1 RMS(Cart)= 0.00299396 RMS(Int)= 0.00002047 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00001871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001871 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05075 -0.00015 -0.00069 0.00007 -0.00063 2.05012 R2 2.04419 0.00007 0.00058 -0.00013 0.00045 2.04464 R3 2.56372 -0.00040 0.00013 -0.00017 -0.00002 2.56370 R4 4.16483 0.00980 -0.00001 0.00000 0.00000 4.16483 R5 4.51085 0.00338 0.00215 0.00249 0.00465 4.51550 R6 4.16004 0.00230 -0.00243 0.00057 -0.00187 4.15817 R7 2.06010 0.00001 0.00026 -0.00015 0.00011 2.06021 R8 2.72214 0.00107 -0.00010 -0.00034 -0.00045 2.72169 R9 5.14774 0.00545 -0.00169 0.00160 -0.00012 5.14762 R10 2.56343 -0.00002 -0.00004 0.00023 0.00018 2.56361 R11 2.05977 0.00008 0.00019 0.00016 0.00035 2.06011 R12 2.04487 -0.00005 -0.00020 -0.00003 -0.00023 2.04464 R13 2.05131 -0.00002 -0.00092 -0.00003 -0.00096 2.05035 R14 4.16875 0.01454 0.00000 0.00000 0.00000 4.16875 R15 4.12970 0.00420 0.00633 0.00454 0.01084 4.14054 R16 2.56287 -0.00128 0.00037 -0.00039 -0.00002 2.56285 R17 2.04692 -0.00009 -0.00007 -0.00027 -0.00033 2.04659 R18 2.04373 0.00054 0.00120 0.00013 0.00133 2.04506 R19 2.04507 0.00019 0.00025 0.00014 0.00038 2.04545 R20 2.04733 -0.00039 -0.00089 0.00015 -0.00077 2.04656 A1 1.97724 -0.00017 -0.00053 0.00024 -0.00029 1.97695 A2 2.14651 0.00028 0.00061 -0.00035 0.00026 2.14677 A3 2.12810 0.00022 -0.00067 0.00012 -0.00056 2.12754 A4 1.53571 0.00032 0.00284 0.00038 0.00320 1.53891 A5 2.18428 -0.00122 0.00090 0.00035 0.00129 2.18558 A6 2.11118 -0.00070 -0.00064 0.00011 -0.00052 2.11067 A7 2.11985 0.00160 -0.00021 -0.00029 -0.00053 2.11932 A8 1.07275 0.00116 -0.00217 -0.00114 -0.00329 1.06946 A9 2.03996 -0.00074 0.00024 0.00029 0.00053 2.04049 A10 1.74260 0.00003 -0.00093 0.00092 -0.00003 1.74257 A11 1.76678 0.00003 -0.00062 0.00072 0.00012 1.76690 A12 2.11853 0.00101 0.00104 -0.00005 0.00100 2.11953 A13 2.04039 -0.00033 0.00014 -0.00007 0.00006 2.04045 A14 2.11118 -0.00067 -0.00049 -0.00001 -0.00050 2.11068 A15 2.12815 0.00014 0.00004 -0.00024 -0.00020 2.12794 A16 2.14898 0.00020 -0.00064 -0.00027 -0.00092 2.14806 A17 1.97394 0.00013 0.00101 0.00077 0.00179 1.97573 A18 1.51441 0.00367 -0.00050 -0.00127 -0.00178 1.51262 A19 2.12744 -0.00055 0.00052 -0.00019 0.00033 2.12778 A20 2.13303 0.00137 -0.00106 -0.00030 -0.00137 2.13166 A21 1.99302 -0.00038 0.00022 -0.00007 0.00015 1.99316 A22 2.13316 0.00063 -0.00047 -0.00058 -0.00103 2.13213 A23 2.12727 -0.00025 -0.00085 0.00059 -0.00023 2.12704 A24 1.99070 0.00014 0.00171 0.00008 0.00175 1.99245 A25 1.44668 0.00200 -0.00322 -0.00171 -0.00489 1.44178 A26 1.17082 0.00332 -0.00095 -0.00109 -0.00205 1.16878 A27 1.43525 0.00300 0.00050 -0.00058 -0.00007 1.43518 A28 1.39583 0.00090 0.00220 -0.00016 0.00208 1.39791 D1 -2.87393 -0.00066 -0.00118 0.00088 -0.00030 -2.87423 D2 0.44002 -0.00174 0.00317 0.00012 0.00328 0.44329 D3 1.93793 -0.00189 0.00108 0.00049 0.00159 1.93952 D4 -0.01669 0.00079 -0.00388 0.00094 -0.00295 -0.01963 D5 -2.98592 -0.00029 0.00047 0.00018 0.00063 -2.98530 D6 -1.48801 -0.00043 -0.00162 0.00055 -0.00106 -1.48907 D7 1.95285 0.00032 0.00073 0.00200 0.00275 1.95560 D8 -1.01639 -0.00075 0.00509 0.00123 0.00632 -1.01007 D9 0.48152 -0.00090 0.00299 0.00160 0.00464 0.48616 D10 2.14858 -0.00024 -0.00295 -0.00180 -0.00475 2.14383 D11 -0.09420 -0.00018 -0.00500 -0.00246 -0.00748 -0.10168 D12 0.00349 0.00130 -0.00190 -0.00062 -0.00252 0.00098 D13 2.97352 0.00127 0.00259 -0.00148 0.00112 2.97465 D14 -2.97246 0.00027 0.00237 -0.00135 0.00101 -2.97145 D15 -0.00243 0.00024 0.00685 -0.00220 0.00465 0.00222 D16 -1.10111 0.00005 0.00100 0.00027 0.00124 -1.09988 D17 1.86892 0.00002 0.00549 -0.00058 0.00488 1.87380 D18 -1.05080 -0.00085 -0.00264 -0.00159 -0.00419 -1.05499 D19 3.13798 0.00009 -0.00263 -0.00136 -0.00399 3.13399 D20 1.04092 0.00086 -0.00241 -0.00220 -0.00458 1.03634 D21 2.98342 -0.00040 -0.00035 -0.00026 -0.00060 2.98283 D22 -0.44649 0.00168 0.00163 0.00100 0.00263 -0.44386 D23 0.02031 -0.00042 -0.00508 0.00063 -0.00445 0.01587 D24 2.87358 0.00166 -0.00310 0.00190 -0.00122 2.87237 D25 2.05610 -0.00270 0.00007 -0.00039 -0.00027 2.05583 D26 -1.35094 -0.00079 0.00178 0.00064 0.00245 -1.34850 D27 -0.91362 -0.00013 -0.00164 -0.00188 -0.00352 -0.91715 D28 2.85344 0.00091 0.00198 0.00047 0.00244 2.85588 D29 -0.00275 -0.00136 -0.00001 0.00002 0.00003 -0.00272 D30 -0.01362 -0.00102 0.00340 0.00301 0.00642 -0.00720 D31 -2.86981 -0.00329 0.00140 0.00256 0.00401 -2.86580 D32 -1.53648 0.00106 0.00019 -0.00064 -0.00047 -1.53695 D33 1.86020 -0.00068 0.00144 0.00173 0.00318 1.86338 D34 1.93603 -0.00019 0.00206 -0.00014 0.00196 1.93798 D35 1.53049 0.00044 0.00353 0.00040 0.00393 1.53442 D36 -1.47046 0.00185 0.00355 0.00036 0.00393 -1.46652 D37 -1.87599 0.00248 0.00502 0.00090 0.00590 -1.87009 D38 -1.44954 -0.00195 0.00126 0.00147 0.00273 -1.44680 D39 1.95595 -0.00413 -0.00028 0.00117 0.00090 1.95685 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.013211 0.001800 NO RMS Displacement 0.002995 0.001200 NO Predicted change in Energy=-4.289132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350469 -0.205861 -0.046628 2 1 0 -0.807187 0.730886 0.018993 3 1 0 -0.707379 -1.063684 -0.192415 4 6 0 -2.645345 -0.337432 0.336109 5 1 0 -3.086228 -1.322204 0.492388 6 6 0 -3.544177 0.787902 0.343973 7 6 0 -3.132805 2.024739 -0.032041 8 1 0 -3.828421 2.842193 -0.168301 9 1 0 -4.600614 0.574418 0.507766 10 1 0 -2.099056 2.348701 0.028247 11 6 0 -2.534505 1.553186 -2.102340 12 6 0 -1.691136 0.491131 -2.109504 13 1 0 -3.593266 1.444850 -2.302828 14 1 0 -2.176084 2.573198 -2.149940 15 1 0 -0.616842 0.608865 -2.169767 16 1 0 -2.039022 -0.513934 -2.313686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084877 0.000000 3 H 1.081979 1.809735 0.000000 4 C 1.356651 2.149580 2.136000 0.000000 5 H 2.132983 3.103758 2.488918 1.090219 0.000000 6 C 2.439773 2.756806 3.429798 1.440256 2.164322 7 C 2.855260 2.661796 3.930238 2.439877 3.388099 8 H 3.930100 3.690603 4.999736 3.429885 4.281303 9 H 3.388160 3.827985 4.281461 2.164257 2.427091 10 H 2.663039 2.070346 3.691860 2.758354 3.829553 11 C 2.953327 2.856546 3.719437 3.087515 3.912144 12 C 2.203931 2.317186 2.657153 2.752826 3.464723 13 H 3.584052 3.696327 4.367486 3.322510 3.965717 14 H 3.581723 3.157889 4.383596 3.856476 4.794206 15 H 2.389499 2.200407 2.591436 3.360017 4.112658 16 H 2.389261 2.916914 2.564232 2.724003 3.102255 6 7 8 9 10 6 C 0.000000 7 C 1.356606 0.000000 8 H 2.136195 1.081979 0.000000 9 H 1.090166 2.132905 2.489207 0.000000 10 H 2.150384 1.084999 1.809107 3.104160 0.000000 11 C 2.754913 2.206006 2.660125 3.469790 2.315569 12 C 3.088913 2.957400 3.723406 3.914345 2.861284 13 H 2.727554 2.388466 2.562045 3.109959 2.912649 14 H 3.358357 2.387806 2.594122 4.115442 2.191080 15 H 3.862672 3.592303 4.394071 4.800083 3.171002 16 H 3.320154 3.584289 4.366717 3.963187 3.699045 11 12 13 14 15 11 C 0.000000 12 C 1.356201 0.000000 13 H 1.083009 2.136598 0.000000 14 H 1.082200 2.138180 1.817951 0.000000 15 H 2.138625 1.082405 3.094459 2.508034 0.000000 16 H 2.136154 1.082991 2.500526 3.094509 1.817687 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 0.409645 1.430802 0.517117 2 1 0 0.020940 1.032531 1.448378 3 1 0 0.286848 2.501919 0.425963 4 6 0 1.244589 0.733387 -0.293427 5 1 0 1.808931 1.233791 -1.080632 6 6 0 1.260997 -0.706775 -0.294335 7 6 0 0.441517 -1.424279 0.514379 8 1 0 0.341413 -2.497517 0.420466 9 1 0 1.838310 -1.193123 -1.080870 10 1 0 0.042578 -1.037701 1.446382 11 6 0 -1.493548 -0.692657 -0.251594 12 6 0 -1.507068 0.663474 -0.254074 13 1 0 -1.270192 -1.264596 -1.143730 14 1 0 -1.941178 -1.271335 0.545850 15 1 0 -1.971851 1.236499 0.537898 16 1 0 -1.292590 1.235826 -1.148100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3370311 3.7689630 2.4014659 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6240498066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000048 0.000123 0.001833 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108303469972 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003257886 -0.006572455 0.019188954 2 1 0.000019201 0.000028043 -0.000003780 3 1 -0.000004537 0.000021729 -0.000036446 4 6 -0.000055454 -0.000024466 0.000004769 5 1 0.000020469 0.000016577 0.000049938 6 6 0.000015283 0.000020701 -0.000001097 7 6 -0.005539934 0.004505855 0.019206985 8 1 -0.000025577 -0.000040181 0.000021578 9 1 -0.000024305 0.000005837 -0.000029344 10 1 -0.000022531 -0.000119265 0.000048065 11 6 0.005555130 -0.004469936 -0.019161197 12 6 -0.003292018 0.006528199 -0.019254109 13 1 0.000024169 0.000011513 0.000061153 14 1 0.000019703 0.000119757 -0.000181414 15 1 0.000018329 -0.000003940 0.000145419 16 1 0.000034188 -0.000027968 -0.000059474 ------------------------------------------------------------------- Cartesian Forces: Max 0.019254109 RMS 0.005923482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014541002 RMS 0.002395668 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -5.91D-06 DEPred=-4.29D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 1.9584D+00 7.9259D-02 Trust test= 1.38D+00 RLast= 2.64D-02 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00479 0.01244 0.01779 0.01935 0.02277 Eigenvalues --- 0.02561 0.02682 0.02971 0.03127 0.03386 Eigenvalues --- 0.03708 0.04047 0.04299 0.05736 0.06830 Eigenvalues --- 0.08311 0.11731 0.12667 0.13186 0.14023 Eigenvalues --- 0.14369 0.14863 0.15721 0.15875 0.16088 Eigenvalues --- 0.18212 0.31609 0.31737 0.33080 0.34031 Eigenvalues --- 0.34318 0.34597 0.35109 0.35918 0.35983 Eigenvalues --- 0.36180 0.37493 0.55586 0.56852 0.67864 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.60493401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34750 -0.39542 -0.02564 0.10307 -0.02951 Iteration 1 RMS(Cart)= 0.00105033 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05012 0.00000 -0.00014 0.00011 -0.00003 2.05010 R2 2.04464 -0.00002 0.00009 -0.00006 0.00003 2.04467 R3 2.56370 -0.00029 0.00000 0.00013 0.00013 2.56383 R4 4.16483 0.00981 0.00000 0.00000 0.00000 4.16483 R5 4.51550 0.00334 0.00074 -0.00026 0.00048 4.51598 R6 4.15817 0.00231 -0.00030 -0.00093 -0.00123 4.15694 R7 2.06021 -0.00002 0.00000 -0.00003 -0.00004 2.06018 R8 2.72169 0.00118 -0.00024 0.00031 0.00007 2.72176 R9 5.14762 0.00548 0.00066 -0.00033 0.00033 5.14795 R10 2.56361 -0.00005 0.00004 0.00002 0.00006 2.56367 R11 2.06011 0.00002 0.00013 -0.00001 0.00012 2.06024 R12 2.04464 -0.00002 -0.00008 -0.00001 -0.00010 2.04455 R13 2.05035 0.00020 -0.00028 -0.00002 -0.00030 2.05005 R14 4.16875 0.01454 0.00000 0.00000 0.00000 4.16875 R15 4.14054 0.00410 0.00279 0.00213 0.00492 4.14546 R16 2.56285 -0.00115 -0.00002 0.00004 0.00002 2.56287 R17 2.04659 -0.00004 -0.00014 -0.00002 -0.00016 2.04643 R18 2.04506 0.00023 0.00043 0.00007 0.00050 2.04556 R19 2.04545 0.00012 0.00012 0.00014 0.00025 2.04570 R20 2.04656 -0.00021 -0.00013 0.00007 -0.00006 2.04649 A1 1.97695 -0.00016 -0.00005 0.00004 -0.00001 1.97694 A2 2.14677 0.00027 -0.00004 -0.00014 -0.00018 2.14659 A3 2.12754 0.00024 -0.00003 0.00018 0.00015 2.12769 A4 1.53891 0.00031 0.00032 0.00019 0.00051 1.53942 A5 2.18558 -0.00127 0.00050 -0.00021 0.00029 2.18587 A6 2.11067 -0.00068 -0.00007 -0.00007 -0.00014 2.11053 A7 2.11932 0.00169 -0.00025 0.00009 -0.00016 2.11915 A8 1.06946 0.00119 -0.00077 -0.00018 -0.00095 1.06850 A9 2.04049 -0.00082 0.00018 0.00004 0.00022 2.04071 A10 1.74257 0.00004 0.00010 0.00038 0.00048 1.74305 A11 1.76690 0.00010 -0.00019 0.00012 -0.00007 1.76684 A12 2.11953 0.00089 0.00027 -0.00006 0.00021 2.11973 A13 2.04045 -0.00030 -0.00001 0.00010 0.00010 2.04055 A14 2.11068 -0.00059 -0.00014 -0.00012 -0.00026 2.11042 A15 2.12794 0.00014 -0.00013 -0.00009 -0.00022 2.12772 A16 2.14806 0.00028 -0.00027 -0.00033 -0.00060 2.14746 A17 1.97573 0.00002 0.00067 0.00024 0.00091 1.97664 A18 1.51262 0.00363 -0.00015 -0.00046 -0.00061 1.51202 A19 2.12778 -0.00059 0.00015 0.00006 0.00020 2.12798 A20 2.13166 0.00149 -0.00043 0.00023 -0.00020 2.13146 A21 1.99316 -0.00044 0.00008 -0.00017 -0.00009 1.99307 A22 2.13213 0.00061 -0.00021 -0.00010 -0.00031 2.13182 A23 2.12704 -0.00017 0.00006 0.00016 0.00022 2.12726 A24 1.99245 0.00006 0.00028 -0.00018 0.00010 1.99254 A25 1.44178 0.00208 -0.00143 -0.00093 -0.00236 1.43943 A26 1.16878 0.00334 -0.00033 0.00011 -0.00022 1.16856 A27 1.43518 0.00302 0.00000 0.00033 0.00033 1.43551 A28 1.39791 0.00086 0.00031 -0.00005 0.00026 1.39817 D1 -2.87423 -0.00065 0.00016 0.00036 0.00052 -2.87370 D2 0.44329 -0.00180 0.00109 -0.00005 0.00105 0.44434 D3 1.93952 -0.00190 0.00049 -0.00006 0.00043 1.93996 D4 -0.01963 0.00086 -0.00042 0.00075 0.00033 -0.01931 D5 -2.98530 -0.00029 0.00051 0.00034 0.00085 -2.98445 D6 -1.48907 -0.00039 -0.00009 0.00033 0.00024 -1.48883 D7 1.95560 0.00034 0.00053 0.00103 0.00156 1.95715 D8 -1.01007 -0.00081 0.00146 0.00062 0.00208 -1.00799 D9 0.48616 -0.00090 0.00086 0.00061 0.00147 0.48763 D10 2.14383 -0.00020 -0.00090 -0.00056 -0.00145 2.14237 D11 -0.10168 -0.00012 -0.00139 -0.00085 -0.00225 -0.10393 D12 0.00098 0.00136 -0.00103 0.00044 -0.00059 0.00039 D13 2.97465 0.00126 -0.00025 -0.00007 -0.00032 2.97433 D14 -2.97145 0.00025 -0.00010 0.00006 -0.00005 -2.97150 D15 0.00222 0.00016 0.00067 -0.00046 0.00022 0.00244 D16 -1.09988 0.00005 -0.00003 0.00059 0.00056 -1.09932 D17 1.87380 -0.00004 0.00075 0.00008 0.00083 1.87462 D18 -1.05499 -0.00087 -0.00070 -0.00084 -0.00154 -1.05653 D19 3.13399 0.00007 -0.00065 -0.00059 -0.00124 3.13275 D20 1.03634 0.00091 -0.00082 -0.00079 -0.00161 1.03473 D21 2.98283 -0.00038 -0.00034 0.00065 0.00031 2.98314 D22 -0.44386 0.00158 0.00095 -0.00013 0.00082 -0.44304 D23 0.01587 -0.00032 -0.00117 0.00116 0.00000 0.01586 D24 2.87237 0.00164 0.00013 0.00038 0.00051 2.87287 D25 2.05583 -0.00263 -0.00021 0.00061 0.00040 2.05622 D26 -1.34850 -0.00081 0.00088 -0.00016 0.00072 -1.34777 D27 -0.91715 -0.00013 -0.00056 -0.00088 -0.00144 -0.91859 D28 2.85588 0.00089 0.00104 0.00102 0.00206 2.85794 D29 -0.00272 -0.00133 0.00044 0.00155 0.00198 -0.00074 D30 -0.00720 -0.00111 0.00193 0.00054 0.00246 -0.00473 D31 -2.86580 -0.00332 0.00132 0.00106 0.00238 -2.86341 D32 -1.53695 0.00111 -0.00054 0.00083 0.00029 -1.53667 D33 1.86338 -0.00070 0.00027 0.00035 0.00061 1.86399 D34 1.93798 -0.00017 0.00012 0.00095 0.00107 1.93905 D35 1.53442 0.00042 0.00046 0.00104 0.00150 1.53592 D36 -1.46652 0.00185 0.00066 0.00051 0.00117 -1.46536 D37 -1.87009 0.00244 0.00100 0.00061 0.00160 -1.86849 D38 -1.44680 -0.00197 0.00054 -0.00059 -0.00005 -1.44685 D39 1.95685 -0.00411 0.00005 -0.00011 -0.00006 1.95679 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004938 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-7.449135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350718 -0.206536 -0.046630 2 1 0 -0.807088 0.729962 0.019462 3 1 0 -0.707943 -1.064521 -0.192967 4 6 0 -2.645623 -0.337652 0.336406 5 1 0 -3.086706 -1.322316 0.492658 6 6 0 -3.544041 0.788063 0.343887 7 6 0 -3.132316 2.024833 -0.032066 8 1 0 -3.827853 2.842309 -0.168203 9 1 0 -4.600662 0.575121 0.507624 10 1 0 -2.098383 2.347713 0.028032 11 6 0 -2.535130 1.553218 -2.102672 12 6 0 -1.690799 0.491907 -2.109114 13 1 0 -3.593943 1.443849 -2.301867 14 1 0 -2.177410 2.573649 -2.152553 15 1 0 -0.616479 0.610933 -2.168788 16 1 0 -2.037441 -0.513575 -2.313181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084864 0.000000 3 H 1.081995 1.809731 0.000000 4 C 1.356719 2.149526 2.136160 0.000000 5 H 2.132945 3.103614 2.488987 1.090198 0.000000 6 C 2.439754 2.756726 3.429830 1.440293 2.164483 7 C 2.855401 2.661960 3.930342 2.440078 3.388337 8 H 3.930195 3.690832 4.999777 3.429934 4.281371 9 H 3.388263 3.827986 4.281649 2.164405 2.427458 10 H 2.662474 2.069936 3.691274 2.757853 3.829069 11 C 2.954128 2.857854 3.719965 3.088154 3.912629 12 C 2.203932 2.316992 2.657084 2.753257 3.465427 13 H 3.583563 3.696588 4.366736 3.321677 3.964635 14 H 3.584377 3.161426 4.385840 3.858732 4.796093 15 H 2.389752 2.199758 2.592177 3.360541 4.113729 16 H 2.388119 2.915712 2.562501 2.724178 3.102862 6 7 8 9 10 6 C 0.000000 7 C 1.356636 0.000000 8 H 2.136050 1.081929 0.000000 9 H 1.090230 2.132832 2.488799 0.000000 10 H 2.149930 1.084841 1.809475 3.103787 0.000000 11 C 2.754816 2.206006 2.659898 3.469401 2.315571 12 C 3.088597 2.956681 3.722703 3.914275 2.859639 13 H 2.726272 2.388020 2.561820 3.108281 2.912404 14 H 3.359793 2.389458 2.594953 4.116165 2.193683 15 H 3.862063 3.590840 4.392527 4.799810 3.168354 16 H 3.320258 3.584098 4.366745 3.963875 3.697562 11 12 13 14 15 11 C 0.000000 12 C 1.356214 0.000000 13 H 1.082925 2.136657 0.000000 14 H 1.082465 2.138300 1.818051 0.000000 15 H 2.138573 1.082540 3.094633 2.507792 0.000000 16 H 2.136268 1.082958 2.500868 3.094567 1.817829 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 0.415014 1.429745 0.516508 2 1 0 0.025115 1.033368 1.448062 3 1 0 0.295782 2.501224 0.424704 4 6 0 1.247680 0.728871 -0.293511 5 1 0 1.813952 1.226956 -1.080772 6 6 0 1.258266 -0.711384 -0.293982 7 6 0 0.436032 -1.425579 0.514917 8 1 0 0.332121 -2.498420 0.421189 9 1 0 1.833778 -1.200421 -1.080259 10 1 0 0.038443 -1.036524 1.446281 11 6 0 -1.496133 -0.687637 -0.252314 12 6 0 -1.504626 0.668550 -0.253482 13 1 0 -1.273277 -1.259668 -1.144414 14 1 0 -1.947875 -1.265393 0.543838 15 1 0 -1.967267 1.242321 0.539387 16 1 0 -1.288174 1.241154 -1.146831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3370401 3.7687497 2.4012261 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6224017839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000075 0.000050 0.001810 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108302461381 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003202581 -0.006570858 0.019233379 2 1 0.000025176 0.000038808 -0.000018884 3 1 -0.000018944 0.000026423 -0.000017818 4 6 -0.000013253 0.000023914 -0.000095161 5 1 0.000000928 0.000023445 0.000055749 6 6 -0.000028770 -0.000011448 0.000066876 7 6 -0.005557585 0.004385419 0.019175737 8 1 -0.000002281 -0.000002097 0.000016491 9 1 0.000009379 -0.000011610 -0.000027697 10 1 0.000036316 -0.000024416 0.000047343 11 6 0.005627227 -0.004397361 -0.019143040 12 6 -0.003221518 0.006563769 -0.019274964 13 1 -0.000000366 0.000005949 0.000002809 14 1 -0.000038085 0.000001838 -0.000085605 15 1 -0.000041263 -0.000018578 0.000109770 16 1 0.000020459 -0.000033197 -0.000044984 ------------------------------------------------------------------- Cartesian Forces: Max 0.019274964 RMS 0.005922559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014550178 RMS 0.002396151 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.01D-06 DEPred=-7.45D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-03 DXNew= 1.9584D+00 2.9079D-02 Trust test= 1.35D+00 RLast= 9.69D-03 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00473 0.01114 0.01444 0.01985 0.02279 Eigenvalues --- 0.02538 0.02587 0.02972 0.03199 0.03254 Eigenvalues --- 0.03506 0.03770 0.04276 0.05783 0.06829 Eigenvalues --- 0.08370 0.11608 0.12762 0.13215 0.13900 Eigenvalues --- 0.14384 0.15144 0.15690 0.15855 0.16125 Eigenvalues --- 0.18444 0.31452 0.32184 0.33417 0.34228 Eigenvalues --- 0.34366 0.35022 0.35439 0.35972 0.36068 Eigenvalues --- 0.36372 0.37648 0.55699 0.56862 0.67780 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.58854740D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48807 -0.44206 -0.16266 0.13957 -0.02292 Iteration 1 RMS(Cart)= 0.00058187 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05010 0.00001 0.00003 0.00008 0.00011 2.05020 R2 2.04467 -0.00003 -0.00003 -0.00006 -0.00009 2.04459 R3 2.56383 -0.00035 0.00006 -0.00003 0.00002 2.56385 R4 4.16483 0.00981 0.00000 0.00000 0.00000 4.16483 R5 4.51598 0.00335 -0.00001 -0.00053 -0.00055 4.51543 R6 4.15694 0.00231 -0.00037 -0.00109 -0.00147 4.15547 R7 2.06018 -0.00001 -0.00004 -0.00002 -0.00006 2.06012 R8 2.72176 0.00112 0.00011 -0.00023 -0.00012 2.72164 R9 5.14795 0.00549 0.00049 0.00001 0.00049 5.14844 R10 2.56367 -0.00005 0.00006 -0.00005 0.00001 2.56368 R11 2.06024 -0.00001 0.00007 -0.00006 0.00000 2.06024 R12 2.04455 0.00000 -0.00004 -0.00002 -0.00005 2.04450 R13 2.05005 0.00026 -0.00011 0.00007 -0.00004 2.05001 R14 4.16875 0.01455 0.00000 0.00000 0.00000 4.16875 R15 4.14546 0.00406 0.00205 0.00125 0.00330 4.14876 R16 2.56287 -0.00119 -0.00005 -0.00002 -0.00007 2.56280 R17 2.04643 0.00000 -0.00009 0.00005 -0.00004 2.04639 R18 2.04556 0.00011 0.00020 -0.00007 0.00013 2.04570 R19 2.04570 0.00006 0.00013 -0.00009 0.00004 2.04575 R20 2.04649 -0.00021 0.00002 0.00003 0.00005 2.04654 A1 1.97694 -0.00016 0.00003 0.00003 0.00006 1.97701 A2 2.14659 0.00029 -0.00017 0.00006 -0.00011 2.14647 A3 2.12769 0.00022 0.00016 -0.00005 0.00012 2.12780 A4 1.53942 0.00032 -0.00005 0.00014 0.00009 1.53950 A5 2.18587 -0.00127 0.00010 0.00001 0.00011 2.18597 A6 2.11053 -0.00067 -0.00004 0.00010 0.00007 2.11060 A7 2.11915 0.00171 -0.00008 0.00007 -0.00002 2.11914 A8 1.06850 0.00119 -0.00031 -0.00005 -0.00037 1.06814 A9 2.04071 -0.00085 0.00012 -0.00009 0.00003 2.04074 A10 1.74305 0.00004 0.00032 0.00027 0.00059 1.74364 A11 1.76684 0.00012 -0.00004 0.00025 0.00021 1.76705 A12 2.11973 0.00086 0.00012 -0.00026 -0.00014 2.11959 A13 2.04055 -0.00032 0.00002 0.00001 0.00003 2.04058 A14 2.11042 -0.00055 -0.00014 0.00021 0.00008 2.11050 A15 2.12772 0.00017 -0.00015 0.00009 -0.00006 2.12766 A16 2.14746 0.00032 -0.00031 -0.00006 -0.00037 2.14709 A17 1.97664 -0.00005 0.00044 0.00001 0.00044 1.97708 A18 1.51202 0.00359 -0.00021 -0.00042 -0.00064 1.51138 A19 2.12798 -0.00061 0.00003 -0.00005 -0.00003 2.12795 A20 2.13146 0.00151 -0.00011 0.00014 0.00003 2.13149 A21 1.99307 -0.00044 -0.00005 -0.00021 -0.00026 1.99282 A22 2.13182 0.00062 -0.00006 -0.00005 -0.00012 2.13171 A23 2.12726 -0.00017 0.00015 0.00013 0.00028 2.12754 A24 1.99254 0.00006 -0.00009 0.00008 -0.00001 1.99253 A25 1.43943 0.00215 -0.00101 -0.00038 -0.00139 1.43804 A26 1.16856 0.00334 0.00000 0.00024 0.00024 1.16880 A27 1.43551 0.00303 0.00015 0.00037 0.00051 1.43602 A28 1.39817 0.00085 -0.00012 -0.00002 -0.00014 1.39803 D1 -2.87370 -0.00066 0.00042 0.00010 0.00052 -2.87318 D2 0.44434 -0.00182 0.00039 -0.00042 -0.00002 0.44431 D3 1.93996 -0.00190 0.00018 -0.00016 0.00003 1.93998 D4 -0.01931 0.00085 0.00053 0.00030 0.00083 -0.01848 D5 -2.98445 -0.00031 0.00050 -0.00022 0.00028 -2.98417 D6 -1.48883 -0.00039 0.00029 0.00004 0.00033 -1.48850 D7 1.95715 0.00033 0.00072 0.00047 0.00119 1.95834 D8 -1.00799 -0.00083 0.00069 -0.00005 0.00064 -1.00735 D9 0.48763 -0.00091 0.00048 0.00021 0.00069 0.48832 D10 2.14237 -0.00021 -0.00050 -0.00030 -0.00080 2.14158 D11 -0.10393 -0.00011 -0.00072 -0.00036 -0.00108 -0.10501 D12 0.00039 0.00136 -0.00027 0.00003 -0.00025 0.00014 D13 2.97433 0.00127 -0.00026 -0.00020 -0.00046 2.97387 D14 -2.97150 0.00024 -0.00029 -0.00049 -0.00078 -2.97228 D15 0.00244 0.00015 -0.00028 -0.00072 -0.00099 0.00145 D16 -1.09932 0.00005 0.00011 -0.00005 0.00006 -1.09926 D17 1.87462 -0.00005 0.00012 -0.00028 -0.00016 1.87446 D18 -1.05653 -0.00086 -0.00054 -0.00017 -0.00070 -1.05723 D19 3.13275 0.00007 -0.00036 -0.00015 -0.00051 3.13224 D20 1.03473 0.00093 -0.00058 -0.00022 -0.00080 1.03393 D21 2.98314 -0.00039 0.00045 -0.00014 0.00030 2.98344 D22 -0.44304 0.00155 0.00043 0.00003 0.00046 -0.44258 D23 0.01586 -0.00032 0.00042 0.00012 0.00053 0.01640 D24 2.87287 0.00162 0.00040 0.00029 0.00069 2.87356 D25 2.05622 -0.00263 -0.00001 0.00014 0.00013 2.05636 D26 -1.34777 -0.00082 -0.00009 0.00031 0.00022 -1.34756 D27 -0.91859 -0.00013 -0.00055 -0.00049 -0.00104 -0.91963 D28 2.85794 0.00086 0.00066 0.00050 0.00116 2.85910 D29 -0.00074 -0.00136 0.00072 -0.00019 0.00053 -0.00021 D30 -0.00473 -0.00112 0.00125 0.00108 0.00233 -0.00241 D31 -2.86341 -0.00335 0.00131 0.00039 0.00170 -2.86172 D32 -1.53667 0.00112 -0.00012 -0.00003 -0.00015 -1.53682 D33 1.86399 -0.00067 0.00042 0.00049 0.00090 1.86489 D34 1.93905 -0.00018 0.00025 -0.00043 -0.00019 1.93887 D35 1.53592 0.00041 0.00034 -0.00042 -0.00007 1.53585 D36 -1.46536 0.00184 0.00023 0.00022 0.00044 -1.46491 D37 -1.86849 0.00243 0.00032 0.00024 0.00055 -1.86793 D38 -1.44685 -0.00195 -0.00008 0.00031 0.00023 -1.44662 D39 1.95679 -0.00410 -0.00003 -0.00031 -0.00033 1.95646 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002574 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-2.277339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350900 -0.206658 -0.046676 2 1 0 -0.807249 0.729889 0.019478 3 1 0 -0.708218 -1.064607 -0.193294 4 6 0 -2.645839 -0.337647 0.336337 5 1 0 -3.086938 -1.322194 0.493062 6 6 0 -3.544076 0.788129 0.343820 7 6 0 -3.131935 2.024849 -0.031864 8 1 0 -3.827225 2.842537 -0.167773 9 1 0 -4.600796 0.575305 0.507083 10 1 0 -2.097786 2.346948 0.028287 11 6 0 -2.535447 1.553087 -2.102637 12 6 0 -1.690682 0.492172 -2.109077 13 1 0 -3.594242 1.443187 -2.301514 14 1 0 -2.178244 2.573704 -2.153915 15 1 0 -0.616367 0.611816 -2.168019 16 1 0 -2.036591 -0.513563 -2.313272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084920 0.000000 3 H 1.081949 1.809778 0.000000 4 C 1.356733 2.149522 2.136201 0.000000 5 H 2.132971 3.103596 2.489125 1.090167 0.000000 6 C 2.439695 2.756594 3.429754 1.440229 2.164420 7 C 2.855158 2.661526 3.930039 2.439928 3.388255 8 H 3.929941 3.690338 4.999463 3.429776 4.281321 9 H 3.388206 3.827879 4.281589 2.164369 2.427440 10 H 2.661646 2.068923 3.690353 2.757228 3.828452 11 C 2.954121 2.857918 3.719769 3.087986 3.912677 12 C 2.203931 2.316832 2.656882 2.753357 3.465918 13 H 3.583137 3.696367 4.366092 3.321008 3.964133 14 H 3.585439 3.162740 4.386607 3.859529 4.796899 15 H 2.389463 2.198981 2.591982 3.360362 4.114057 16 H 2.387848 2.915334 2.561743 2.724437 3.103647 6 7 8 9 10 6 C 0.000000 7 C 1.356641 0.000000 8 H 2.135998 1.081902 0.000000 9 H 1.090232 2.132884 2.488811 0.000000 10 H 2.149705 1.084818 1.809698 3.103712 0.000000 11 C 2.754568 2.206006 2.659900 3.468770 2.315729 12 C 3.088586 2.956539 3.722592 3.914074 2.859065 13 H 2.725694 2.388173 2.562286 3.107184 2.912755 14 H 3.360425 2.390370 2.595412 4.116220 2.195427 15 H 3.861593 3.589972 4.391662 4.799289 3.166866 16 H 3.320700 3.584430 4.367257 3.964238 3.697184 11 12 13 14 15 11 C 0.000000 12 C 1.356175 0.000000 13 H 1.082902 2.136587 0.000000 14 H 1.082536 2.138342 1.817939 0.000000 15 H 2.138488 1.082562 3.094630 2.507721 0.000000 16 H 2.136414 1.082983 2.501057 3.094621 1.817859 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 0.415442 1.429630 0.516330 2 1 0 0.025461 1.033317 1.447944 3 1 0 0.296273 2.501057 0.424373 4 6 0 1.247878 0.728422 -0.293659 5 1 0 1.814689 1.226267 -1.080641 6 6 0 1.257992 -0.711771 -0.293994 7 6 0 0.435666 -1.425457 0.515269 8 1 0 0.331522 -2.498281 0.421914 9 1 0 1.832954 -1.201105 -1.080491 10 1 0 0.038364 -1.035565 1.446379 11 6 0 -1.496156 -0.687292 -0.252609 12 6 0 -1.504538 0.668857 -0.253227 13 1 0 -1.273024 -1.258940 -1.144858 14 1 0 -1.949183 -1.265409 0.542647 15 1 0 -1.966542 1.242251 0.540316 16 1 0 -1.288224 1.242071 -1.146247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374159 3.7687382 2.4014137 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6243051207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000001 0.000131 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108302130140 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.003189529 -0.006544633 0.019224321 2 1 0.000019631 0.000016613 -0.000018840 3 1 -0.000008384 0.000010138 -0.000002120 4 6 0.000029451 -0.000016218 -0.000059347 5 1 -0.000004429 0.000004348 0.000032914 6 6 -0.000065126 0.000008667 0.000058755 7 6 -0.005560700 0.004363418 0.019149245 8 1 0.000010120 0.000014277 0.000006409 9 1 0.000012976 -0.000004637 -0.000010485 10 1 0.000041469 0.000019707 0.000044133 11 6 0.005595894 -0.004340545 -0.019213543 12 6 -0.003161735 0.006527944 -0.019231187 13 1 -0.000018004 0.000002879 -0.000003635 14 1 -0.000047166 -0.000029720 -0.000009982 15 1 -0.000044427 -0.000021132 0.000064596 16 1 0.000010900 -0.000011105 -0.000031235 ------------------------------------------------------------------- Cartesian Forces: Max 0.019231187 RMS 0.005917891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014549404 RMS 0.002396513 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -3.31D-07 DEPred=-2.28D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.30D-03 DXMaxT set to 1.16D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00460 0.01050 0.01151 0.01986 0.02213 Eigenvalues --- 0.02472 0.02614 0.02961 0.03037 0.03222 Eigenvalues --- 0.03441 0.03746 0.04354 0.05782 0.06733 Eigenvalues --- 0.08531 0.11590 0.12622 0.13202 0.14279 Eigenvalues --- 0.14430 0.15179 0.15843 0.16049 0.16215 Eigenvalues --- 0.18180 0.31451 0.32334 0.33735 0.34246 Eigenvalues --- 0.34399 0.35056 0.35330 0.35778 0.36013 Eigenvalues --- 0.36211 0.38102 0.55819 0.56896 0.68241 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.58443653D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54343 -0.44581 -0.22599 0.16326 -0.03489 Iteration 1 RMS(Cart)= 0.00029804 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05020 -0.00001 0.00011 -0.00001 0.00010 2.05030 R2 2.04459 -0.00001 -0.00008 0.00000 -0.00008 2.04451 R3 2.56385 -0.00035 0.00003 -0.00002 0.00001 2.56386 R4 4.16483 0.00982 0.00000 0.00000 0.00000 4.16483 R5 4.51543 0.00336 -0.00059 -0.00047 -0.00106 4.51437 R6 4.15547 0.00231 -0.00079 -0.00077 -0.00157 4.15390 R7 2.06012 0.00000 -0.00004 0.00003 -0.00001 2.06011 R8 2.72164 0.00118 -0.00002 0.00015 0.00013 2.72177 R9 5.14844 0.00549 0.00013 0.00011 0.00023 5.14867 R10 2.56368 -0.00002 -0.00002 0.00008 0.00006 2.56374 R11 2.06024 -0.00001 -0.00003 -0.00002 -0.00005 2.06019 R12 2.04450 0.00000 -0.00001 0.00000 -0.00001 2.04449 R13 2.05001 0.00027 0.00005 0.00004 0.00009 2.05010 R14 4.16875 0.01455 0.00000 0.00000 0.00000 4.16875 R15 4.14876 0.00403 0.00121 0.00051 0.00172 4.15048 R16 2.56280 -0.00113 -0.00002 -0.00001 -0.00003 2.56277 R17 2.04639 0.00002 0.00001 0.00004 0.00005 2.04644 R18 2.04570 0.00009 -0.00003 -0.00003 -0.00006 2.04564 R19 2.04575 0.00005 0.00000 -0.00005 -0.00006 2.04569 R20 2.04654 -0.00022 0.00008 -0.00004 0.00004 2.04658 A1 1.97701 -0.00016 0.00006 -0.00003 0.00002 1.97703 A2 2.14647 0.00030 -0.00007 0.00005 -0.00002 2.14646 A3 2.12780 0.00021 0.00010 -0.00002 0.00008 2.12788 A4 1.53950 0.00032 -0.00009 0.00013 0.00004 1.53954 A5 2.18597 -0.00127 -0.00007 0.00000 -0.00006 2.18591 A6 2.11060 -0.00068 0.00007 -0.00004 0.00003 2.11063 A7 2.11914 0.00171 0.00005 0.00007 0.00011 2.11925 A8 1.06814 0.00119 0.00001 -0.00002 -0.00002 1.06812 A9 2.04074 -0.00085 -0.00003 -0.00002 -0.00005 2.04069 A10 1.74364 0.00003 0.00034 0.00011 0.00045 1.74409 A11 1.76705 0.00011 0.00015 -0.00004 0.00010 1.76715 A12 2.11959 0.00087 -0.00018 0.00002 -0.00017 2.11943 A13 2.04058 -0.00032 0.00003 -0.00003 0.00000 2.04059 A14 2.11050 -0.00056 0.00008 0.00002 0.00010 2.11060 A15 2.12766 0.00018 -0.00001 0.00012 0.00011 2.12777 A16 2.14709 0.00033 -0.00015 -0.00007 -0.00022 2.14687 A17 1.97708 -0.00008 0.00011 -0.00009 0.00002 1.97710 A18 1.51138 0.00357 -0.00030 -0.00030 -0.00061 1.51077 A19 2.12795 -0.00061 -0.00002 -0.00005 -0.00007 2.12788 A20 2.13149 0.00152 0.00017 0.00010 0.00027 2.13176 A21 1.99282 -0.00044 -0.00017 -0.00009 -0.00027 1.99255 A22 2.13171 0.00063 -0.00002 0.00010 0.00007 2.13178 A23 2.12754 -0.00019 0.00018 -0.00007 0.00011 2.12765 A24 1.99253 0.00006 -0.00013 0.00000 -0.00013 1.99240 A25 1.43804 0.00219 -0.00047 0.00002 -0.00046 1.43758 A26 1.16880 0.00334 0.00026 0.00021 0.00047 1.16927 A27 1.43602 0.00302 0.00031 0.00028 0.00058 1.43660 A28 1.39803 0.00086 -0.00017 -0.00007 -0.00024 1.39779 D1 -2.87318 -0.00066 0.00029 0.00004 0.00034 -2.87284 D2 0.44431 -0.00181 -0.00029 0.00000 -0.00028 0.44403 D3 1.93998 -0.00191 -0.00012 -0.00011 -0.00022 1.93976 D4 -0.01848 0.00084 0.00066 0.00005 0.00071 -0.01776 D5 -2.98417 -0.00031 0.00008 0.00001 0.00010 -2.98407 D6 -1.48850 -0.00040 0.00025 -0.00010 0.00015 -1.48835 D7 1.95834 0.00033 0.00055 0.00024 0.00080 1.95914 D8 -1.00735 -0.00082 -0.00002 0.00020 0.00018 -1.00717 D9 0.48832 -0.00092 0.00014 0.00009 0.00024 0.48856 D10 2.14158 -0.00021 -0.00017 -0.00009 -0.00026 2.14132 D11 -0.10501 -0.00011 -0.00019 -0.00018 -0.00037 -0.10538 D12 0.00014 0.00136 0.00014 -0.00002 0.00012 0.00026 D13 2.97387 0.00126 -0.00033 0.00005 -0.00028 2.97359 D14 -2.97228 0.00025 -0.00043 -0.00006 -0.00048 -2.97276 D15 0.00145 0.00015 -0.00089 0.00002 -0.00088 0.00057 D16 -1.09926 0.00005 0.00005 0.00004 0.00009 -1.09917 D17 1.87446 -0.00005 -0.00042 0.00011 -0.00031 1.87416 D18 -1.05723 -0.00086 -0.00020 -0.00010 -0.00030 -1.05754 D19 3.13224 0.00007 -0.00010 0.00000 -0.00010 3.13214 D20 1.03393 0.00093 -0.00022 0.00000 -0.00023 1.03370 D21 2.98344 -0.00040 0.00018 -0.00003 0.00015 2.98359 D22 -0.44258 0.00153 -0.00001 -0.00024 -0.00026 -0.44284 D23 0.01640 -0.00033 0.00068 -0.00011 0.00057 0.01697 D24 2.87356 0.00160 0.00048 -0.00031 0.00017 2.87373 D25 2.05636 -0.00264 0.00023 0.00012 0.00035 2.05671 D26 -1.34756 -0.00082 0.00003 -0.00004 -0.00001 -1.34756 D27 -0.91963 -0.00012 -0.00043 -0.00011 -0.00054 -0.92017 D28 2.85910 0.00085 0.00063 0.00007 0.00070 2.85980 D29 -0.00021 -0.00136 0.00051 -0.00003 0.00048 0.00028 D30 -0.00241 -0.00115 0.00075 0.00028 0.00104 -0.00137 D31 -2.86172 -0.00336 0.00064 0.00018 0.00082 -2.86089 D32 -1.53682 0.00112 0.00014 0.00009 0.00022 -1.53660 D33 1.86489 -0.00068 0.00024 0.00028 0.00051 1.86541 D34 1.93887 -0.00017 -0.00008 0.00001 -0.00007 1.93880 D35 1.53585 0.00042 -0.00013 0.00002 -0.00012 1.53573 D36 -1.46491 0.00184 0.00008 0.00009 0.00016 -1.46475 D37 -1.86793 0.00243 0.00002 0.00010 0.00012 -1.86782 D38 -1.44662 -0.00196 -0.00012 -0.00013 -0.00025 -1.44688 D39 1.95646 -0.00410 -0.00024 -0.00024 -0.00048 1.95598 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.348397D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3567 -DE/DX = -0.0004 ! ! R4 R(1,12) 2.2039 -DE/DX = 0.0098 ! ! R5 R(1,15) 2.3895 -DE/DX = 0.0034 ! ! R6 R(2,15) 2.199 -DE/DX = 0.0023 ! ! R7 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4402 -DE/DX = 0.0012 ! ! R9 R(4,16) 2.7244 -DE/DX = 0.0055 ! ! R10 R(6,7) 1.3566 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0848 -DE/DX = 0.0003 ! ! R14 R(7,11) 2.206 -DE/DX = 0.0145 ! ! R15 R(10,14) 2.1954 -DE/DX = 0.004 ! ! R16 R(11,12) 1.3562 -DE/DX = -0.0011 ! ! R17 R(11,13) 1.0829 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0825 -DE/DX = 0.0001 ! ! R19 R(12,15) 1.0826 -DE/DX = 0.0001 ! ! R20 R(12,16) 1.083 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 113.2741 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 122.9839 -DE/DX = 0.0003 ! ! A3 A(3,1,4) 121.9141 -DE/DX = 0.0002 ! ! A4 A(3,1,15) 88.207 -DE/DX = 0.0003 ! ! A5 A(4,1,15) 125.247 -DE/DX = -0.0013 ! ! A6 A(1,4,5) 120.9283 -DE/DX = -0.0007 ! ! A7 A(1,4,6) 121.4175 -DE/DX = 0.0017 ! ! A8 A(1,4,16) 61.1999 -DE/DX = 0.0012 ! ! A9 A(5,4,6) 116.9259 -DE/DX = -0.0008 ! ! A10 A(5,4,16) 99.9031 -DE/DX = 0.0 ! ! A11 A(6,4,16) 101.2444 -DE/DX = 0.0001 ! ! A12 A(4,6,7) 121.4437 -DE/DX = 0.0009 ! ! A13 A(4,6,9) 116.9167 -DE/DX = -0.0003 ! ! A14 A(7,6,9) 120.9227 -DE/DX = -0.0006 ! ! A15 A(6,7,8) 121.9062 -DE/DX = 0.0002 ! ! A16 A(6,7,10) 123.0192 -DE/DX = 0.0003 ! ! A17 A(8,7,10) 113.2784 -DE/DX = -0.0001 ! ! A18 A(7,10,14) 86.5956 -DE/DX = 0.0036 ! ! A19 A(12,11,13) 121.9226 -DE/DX = -0.0006 ! ! A20 A(12,11,14) 122.1256 -DE/DX = 0.0015 ! ! A21 A(13,11,14) 114.18 -DE/DX = -0.0004 ! ! A22 A(11,12,15) 122.1378 -DE/DX = 0.0006 ! ! A23 A(11,12,16) 121.899 -DE/DX = -0.0002 ! ! A24 A(15,12,16) 114.1635 -DE/DX = 0.0001 ! ! A25 A(10,14,11) 82.3935 -DE/DX = 0.0022 ! ! A26 A(1,15,12) 66.9673 -DE/DX = 0.0033 ! ! A27 A(2,15,12) 82.2777 -DE/DX = 0.003 ! ! A28 A(4,16,12) 80.1012 -DE/DX = 0.0009 ! ! D1 D(2,1,4,5) -164.6211 -DE/DX = -0.0007 ! ! D2 D(2,1,4,6) 25.4574 -DE/DX = -0.0018 ! ! D3 D(2,1,4,16) 111.1528 -DE/DX = -0.0019 ! ! D4 D(3,1,4,5) -1.0586 -DE/DX = 0.0008 ! ! D5 D(3,1,4,6) -170.9801 -DE/DX = -0.0003 ! ! D6 D(3,1,4,16) -85.2847 -DE/DX = -0.0004 ! ! D7 D(15,1,4,5) 112.2048 -DE/DX = 0.0003 ! ! D8 D(15,1,4,6) -57.7167 -DE/DX = -0.0008 ! ! D9 D(15,1,4,16) 27.9787 -DE/DX = -0.0009 ! ! D10 D(3,1,15,12) 122.7035 -DE/DX = -0.0002 ! ! D11 D(4,1,15,12) -6.0165 -DE/DX = -0.0001 ! ! D12 D(1,4,6,7) 0.0081 -DE/DX = 0.0014 ! ! D13 D(1,4,6,9) 170.39 -DE/DX = 0.0013 ! ! D14 D(5,4,6,7) -170.299 -DE/DX = 0.0003 ! ! D15 D(5,4,6,9) 0.0828 -DE/DX = 0.0002 ! ! D16 D(16,4,6,7) -62.9829 -DE/DX = 0.0 ! ! D17 D(16,4,6,9) 107.3989 -DE/DX = 0.0 ! ! D18 D(1,4,16,12) -60.575 -DE/DX = -0.0009 ! ! D19 D(5,4,16,12) 179.4643 -DE/DX = 0.0001 ! ! D20 D(6,4,16,12) 59.2396 -DE/DX = 0.0009 ! ! D21 D(4,6,7,8) 170.9385 -DE/DX = -0.0004 ! ! D22 D(4,6,7,10) -25.358 -DE/DX = 0.0015 ! ! D23 D(9,6,7,8) 0.9394 -DE/DX = -0.0003 ! ! D24 D(9,6,7,10) 164.643 -DE/DX = 0.0016 ! ! D25 D(6,7,10,14) 117.8206 -DE/DX = -0.0026 ! ! D26 D(8,7,10,14) -77.2092 -DE/DX = -0.0008 ! ! D27 D(7,10,14,11) -52.6908 -DE/DX = -0.0001 ! ! D28 D(13,11,12,15) 163.8146 -DE/DX = 0.0008 ! ! D29 D(13,11,12,16) -0.0118 -DE/DX = -0.0014 ! ! D30 D(14,11,12,15) -0.1379 -DE/DX = -0.0011 ! ! D31 D(14,11,12,16) -163.9643 -DE/DX = -0.0034 ! ! D32 D(12,11,14,10) -88.0532 -DE/DX = 0.0011 ! ! D33 D(13,11,14,10) 106.8504 -DE/DX = -0.0007 ! ! D34 D(11,12,15,1) 111.0889 -DE/DX = -0.0002 ! ! D35 D(11,12,15,2) 87.9976 -DE/DX = 0.0004 ! ! D36 D(16,12,15,1) -83.9333 -DE/DX = 0.0018 ! ! D37 D(16,12,15,2) -107.0245 -DE/DX = 0.0024 ! ! D38 D(11,12,16,4) -82.8853 -DE/DX = -0.002 ! ! D39 D(15,12,16,4) 112.0968 -DE/DX = -0.0041 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350900 -0.206658 -0.046676 2 1 0 -0.807249 0.729889 0.019478 3 1 0 -0.708218 -1.064607 -0.193294 4 6 0 -2.645839 -0.337647 0.336337 5 1 0 -3.086938 -1.322194 0.493062 6 6 0 -3.544076 0.788129 0.343820 7 6 0 -3.131935 2.024849 -0.031864 8 1 0 -3.827225 2.842537 -0.167773 9 1 0 -4.600796 0.575305 0.507083 10 1 0 -2.097786 2.346948 0.028287 11 6 0 -2.535447 1.553087 -2.102637 12 6 0 -1.690682 0.492172 -2.109077 13 1 0 -3.594242 1.443187 -2.301514 14 1 0 -2.178244 2.573704 -2.153915 15 1 0 -0.616367 0.611816 -2.168019 16 1 0 -2.036591 -0.513563 -2.313272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084920 0.000000 3 H 1.081949 1.809778 0.000000 4 C 1.356733 2.149522 2.136201 0.000000 5 H 2.132971 3.103596 2.489125 1.090167 0.000000 6 C 2.439695 2.756594 3.429754 1.440229 2.164420 7 C 2.855158 2.661526 3.930039 2.439928 3.388255 8 H 3.929941 3.690338 4.999463 3.429776 4.281321 9 H 3.388206 3.827879 4.281589 2.164369 2.427440 10 H 2.661646 2.068923 3.690353 2.757228 3.828452 11 C 2.954121 2.857918 3.719769 3.087986 3.912677 12 C 2.203931 2.316832 2.656882 2.753357 3.465918 13 H 3.583137 3.696367 4.366092 3.321008 3.964133 14 H 3.585439 3.162740 4.386607 3.859529 4.796899 15 H 2.389463 2.198981 2.591982 3.360362 4.114057 16 H 2.387848 2.915334 2.561743 2.724437 3.103647 6 7 8 9 10 6 C 0.000000 7 C 1.356641 0.000000 8 H 2.135998 1.081902 0.000000 9 H 1.090232 2.132884 2.488811 0.000000 10 H 2.149705 1.084818 1.809698 3.103712 0.000000 11 C 2.754568 2.206006 2.659900 3.468770 2.315729 12 C 3.088586 2.956539 3.722592 3.914074 2.859065 13 H 2.725694 2.388173 2.562286 3.107184 2.912755 14 H 3.360425 2.390370 2.595412 4.116220 2.195427 15 H 3.861593 3.589972 4.391662 4.799289 3.166866 16 H 3.320700 3.584430 4.367257 3.964238 3.697184 11 12 13 14 15 11 C 0.000000 12 C 1.356175 0.000000 13 H 1.082902 2.136587 0.000000 14 H 1.082536 2.138342 1.817939 0.000000 15 H 2.138488 1.082562 3.094630 2.507721 0.000000 16 H 2.136414 1.082983 2.501057 3.094621 1.817859 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 0.415442 1.429630 0.516330 2 1 0 0.025461 1.033317 1.447944 3 1 0 0.296273 2.501057 0.424373 4 6 0 1.247878 0.728422 -0.293659 5 1 0 1.814689 1.226267 -1.080641 6 6 0 1.257992 -0.711771 -0.293994 7 6 0 0.435666 -1.425457 0.515269 8 1 0 0.331522 -2.498281 0.421914 9 1 0 1.832954 -1.201105 -1.080491 10 1 0 0.038364 -1.035565 1.446379 11 6 0 -1.496156 -0.687292 -0.252609 12 6 0 -1.504538 0.668857 -0.253227 13 1 0 -1.273024 -1.258940 -1.144858 14 1 0 -1.949183 -1.265409 0.542647 15 1 0 -1.966542 1.242251 0.540316 16 1 0 -1.288224 1.242071 -1.146247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374159 3.7687382 2.4014137 ********************************************************************** 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 -- -1.05874 -0.95785 -0.93341 -0.80524 -0.75243 Alpha occ. eigenvalues -- -0.66038 -0.62072 -0.58878 -0.53675 -0.51510 Alpha occ. eigenvalues -- -0.50758 -0.46084 -0.45526 -0.43930 -0.42898 Alpha occ. eigenvalues -- -0.33546 -0.33345 Alpha virt. eigenvalues -- 0.01645 0.03809 0.09248 0.17672 0.19505 Alpha virt. eigenvalues -- 0.20993 0.21530 0.21695 0.21985 0.22179 Alpha virt. eigenvalues -- 0.22884 0.23608 0.23716 0.23875 0.24636 Alpha virt. eigenvalues -- 0.24637 0.24903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282286 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847215 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141947 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862940 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141486 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.282793 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862984 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847152 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287752 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.287588 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.854474 0.000000 0.000000 0.000000 14 H 0.000000 0.861575 0.000000 0.000000 15 H 0.000000 0.000000 0.861535 0.000000 16 H 0.000000 0.000000 0.000000 0.854520 Mulliken charges: 1 1 C -0.282286 2 H 0.152785 3 H 0.138104 4 C -0.141947 5 H 0.137060 6 C -0.141486 7 C -0.282793 8 H 0.138142 9 H 0.137016 10 H 0.152848 11 C -0.287752 12 C -0.287588 13 H 0.145526 14 H 0.138425 15 H 0.138465 16 H 0.145480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008602 4 C -0.004887 6 C -0.004469 7 C 0.008197 11 C -0.003800 12 C -0.003643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3160 Y= -0.0006 Z= 0.1313 Tot= 0.3422 N-N= 1.436243051207D+02 E-N=-2.452271403833D+02 KE=-2.102430415042D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|SL7514|02-Mar-2017| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.3509000951,-0.206658314,-0.046675801 4|H,-0.8072493752,0.7298885031,0.0194780929|H,-0.7082182461,-1.0646073 843,-0.1932942142|C,-2.6458390225,-0.3376468293,0.3363368071|H,-3.0869 38229,-1.3221941187,0.493062288|C,-3.5440762038,0.788129404,0.34381995 04|C,-3.1319350227,2.0248490625,-0.0318637426|H,-3.827224717,2.8425365 111,-0.1677734049|H,-4.6007964717,0.575305209,0.5070832582|H,-2.097785 525,2.3469478811,0.0282873624|C,-2.5354468441,1.5530867404,-2.10263733 7|C,-1.6906817011,0.4921720487,-2.1090769744|H,-3.5942417973,1.4431871 407,-2.3015141986|H,-2.1782444846,2.5737044512,-2.1539152456|H,-0.6163 673642,0.6118164565,-2.1680185689|H,-2.0365907607,-0.513563202,-2.3132 715714||Version=EM64W-G09RevD.01|State=1-A|HF=0.1083021|RMSD=5.619e-00 9|RMSF=5.918e-003|Dipole=0.0796206,0.0632772,-0.0882363|PG=C01 [X(C6H1 0)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 10:41:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3509000951,-0.206658314,-0.0466758014 H,0,-0.8072493752,0.7298885031,0.0194780929 H,0,-0.7082182461,-1.0646073843,-0.1932942142 C,0,-2.6458390225,-0.3376468293,0.3363368071 H,0,-3.086938229,-1.3221941187,0.493062288 C,0,-3.5440762038,0.788129404,0.3438199504 C,0,-3.1319350227,2.0248490625,-0.0318637426 H,0,-3.827224717,2.8425365111,-0.1677734049 H,0,-4.6007964717,0.575305209,0.5070832582 H,0,-2.097785525,2.3469478811,0.0282873624 C,0,-2.5354468441,1.5530867404,-2.102637337 C,0,-1.6906817011,0.4921720487,-2.1090769744 H,0,-3.5942417973,1.4431871407,-2.3015141986 H,0,-2.1782444846,2.5737044512,-2.1539152456 H,0,-0.6163673642,0.6118164565,-2.1680185689 H,0,-2.0365907607,-0.513563202,-2.3132715714 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3567 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2039 frozen, calculate D2E/DX2 analyt! ! R5 R(1,15) 2.3895 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.199 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4402 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.7244 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3566 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.206 frozen, calculate D2E/DX2 analyt! ! R15 R(10,14) 2.1954 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.3562 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0826 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2741 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9839 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9141 calculate D2E/DX2 analytically ! ! A4 A(3,1,15) 88.207 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 125.247 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.9283 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.4175 calculate D2E/DX2 analytically ! ! A8 A(1,4,16) 61.1999 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.9259 calculate D2E/DX2 analytically ! ! A10 A(5,4,16) 99.9031 calculate D2E/DX2 analytically ! ! A11 A(6,4,16) 101.2444 calculate D2E/DX2 analytically ! ! A12 A(4,6,7) 121.4437 calculate D2E/DX2 analytically ! ! A13 A(4,6,9) 116.9167 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 120.9227 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 121.9062 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 123.0192 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 113.2784 calculate D2E/DX2 analytically ! ! A18 A(7,10,14) 86.5956 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 121.9226 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 122.1256 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 114.18 calculate D2E/DX2 analytically ! ! A22 A(11,12,15) 122.1378 calculate D2E/DX2 analytically ! ! A23 A(11,12,16) 121.899 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 114.1635 calculate D2E/DX2 analytically ! ! A25 A(10,14,11) 82.3935 calculate D2E/DX2 analytically ! ! A26 A(1,15,12) 66.9673 calculate D2E/DX2 analytically ! ! A27 A(2,15,12) 82.2777 calculate D2E/DX2 analytically ! ! A28 A(4,16,12) 80.1012 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.6211 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 25.4574 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) 111.1528 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -1.0586 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -170.9801 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) -85.2847 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 112.2048 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -57.7167 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,16) 27.9787 calculate D2E/DX2 analytically ! ! D10 D(3,1,15,12) 122.7035 calculate D2E/DX2 analytically ! ! D11 D(4,1,15,12) -6.0165 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) 0.0081 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,9) 170.39 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,7) -170.299 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,9) 0.0828 calculate D2E/DX2 analytically ! ! D16 D(16,4,6,7) -62.9829 calculate D2E/DX2 analytically ! ! D17 D(16,4,6,9) 107.3989 calculate D2E/DX2 analytically ! ! D18 D(1,4,16,12) -60.575 calculate D2E/DX2 analytically ! ! D19 D(5,4,16,12) 179.4643 calculate D2E/DX2 analytically ! ! D20 D(6,4,16,12) 59.2396 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,8) 170.9385 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,10) -25.358 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) 0.9394 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) 164.643 calculate D2E/DX2 analytically ! ! D25 D(6,7,10,14) 117.8206 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,14) -77.2092 calculate D2E/DX2 analytically ! ! D27 D(7,10,14,11) -52.6908 calculate D2E/DX2 analytically ! ! D28 D(13,11,12,15) 163.8146 calculate D2E/DX2 analytically ! ! D29 D(13,11,12,16) -0.0118 calculate D2E/DX2 analytically ! ! D30 D(14,11,12,15) -0.1379 calculate D2E/DX2 analytically ! ! D31 D(14,11,12,16) -163.9643 calculate D2E/DX2 analytically ! ! D32 D(12,11,14,10) -88.0532 calculate D2E/DX2 analytically ! ! D33 D(13,11,14,10) 106.8504 calculate D2E/DX2 analytically ! ! D34 D(11,12,15,1) 111.0889 calculate D2E/DX2 analytically ! ! D35 D(11,12,15,2) 87.9976 calculate D2E/DX2 analytically ! ! D36 D(16,12,15,1) -83.9333 calculate D2E/DX2 analytically ! ! D37 D(16,12,15,2) -107.0245 calculate D2E/DX2 analytically ! ! D38 D(11,12,16,4) -82.8853 calculate D2E/DX2 analytically ! ! D39 D(15,12,16,4) 112.0968 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350900 -0.206658 -0.046676 2 1 0 -0.807249 0.729889 0.019478 3 1 0 -0.708218 -1.064607 -0.193294 4 6 0 -2.645839 -0.337647 0.336337 5 1 0 -3.086938 -1.322194 0.493062 6 6 0 -3.544076 0.788129 0.343820 7 6 0 -3.131935 2.024849 -0.031864 8 1 0 -3.827225 2.842537 -0.167773 9 1 0 -4.600796 0.575305 0.507083 10 1 0 -2.097786 2.346948 0.028287 11 6 0 -2.535447 1.553087 -2.102637 12 6 0 -1.690682 0.492172 -2.109077 13 1 0 -3.594242 1.443187 -2.301514 14 1 0 -2.178244 2.573704 -2.153915 15 1 0 -0.616367 0.611816 -2.168019 16 1 0 -2.036591 -0.513563 -2.313272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084920 0.000000 3 H 1.081949 1.809778 0.000000 4 C 1.356733 2.149522 2.136201 0.000000 5 H 2.132971 3.103596 2.489125 1.090167 0.000000 6 C 2.439695 2.756594 3.429754 1.440229 2.164420 7 C 2.855158 2.661526 3.930039 2.439928 3.388255 8 H 3.929941 3.690338 4.999463 3.429776 4.281321 9 H 3.388206 3.827879 4.281589 2.164369 2.427440 10 H 2.661646 2.068923 3.690353 2.757228 3.828452 11 C 2.954121 2.857918 3.719769 3.087986 3.912677 12 C 2.203931 2.316832 2.656882 2.753357 3.465918 13 H 3.583137 3.696367 4.366092 3.321008 3.964133 14 H 3.585439 3.162740 4.386607 3.859529 4.796899 15 H 2.389463 2.198981 2.591982 3.360362 4.114057 16 H 2.387848 2.915334 2.561743 2.724437 3.103647 6 7 8 9 10 6 C 0.000000 7 C 1.356641 0.000000 8 H 2.135998 1.081902 0.000000 9 H 1.090232 2.132884 2.488811 0.000000 10 H 2.149705 1.084818 1.809698 3.103712 0.000000 11 C 2.754568 2.206006 2.659900 3.468770 2.315729 12 C 3.088586 2.956539 3.722592 3.914074 2.859065 13 H 2.725694 2.388173 2.562286 3.107184 2.912755 14 H 3.360425 2.390370 2.595412 4.116220 2.195427 15 H 3.861593 3.589972 4.391662 4.799289 3.166866 16 H 3.320700 3.584430 4.367257 3.964238 3.697184 11 12 13 14 15 11 C 0.000000 12 C 1.356175 0.000000 13 H 1.082902 2.136587 0.000000 14 H 1.082536 2.138342 1.817939 0.000000 15 H 2.138488 1.082562 3.094630 2.507721 0.000000 16 H 2.136414 1.082983 2.501057 3.094621 1.817859 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 0.415442 1.429630 0.516330 2 1 0 0.025461 1.033317 1.447944 3 1 0 0.296273 2.501057 0.424373 4 6 0 1.247878 0.728422 -0.293659 5 1 0 1.814689 1.226267 -1.080641 6 6 0 1.257992 -0.711771 -0.293994 7 6 0 0.435666 -1.425457 0.515269 8 1 0 0.331522 -2.498281 0.421914 9 1 0 1.832954 -1.201105 -1.080491 10 1 0 0.038364 -1.035565 1.446379 11 6 0 -1.496156 -0.687292 -0.252609 12 6 0 -1.504538 0.668857 -0.253227 13 1 0 -1.273024 -1.258940 -1.144858 14 1 0 -1.949183 -1.265409 0.542647 15 1 0 -1.966542 1.242251 0.540316 16 1 0 -1.288224 1.242071 -1.146247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374159 3.7687382 2.4014137 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6243051207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Diels-Alder Freeze.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(RPM6) = 0.108302130141 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -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=3.36D-01 Max=3.70D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.99D-02 Max=2.42D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.98D-03 Max=4.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.11D-03 Max=8.20D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.14D-04 Max=7.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.82D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.61D-06 Max=1.48D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=3.16D-07 Max=2.73D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=6.79D-08 Max=7.01D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=1.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.30 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 -- -1.05874 -0.95785 -0.93341 -0.80524 -0.75243 Alpha occ. eigenvalues -- -0.66038 -0.62072 -0.58878 -0.53675 -0.51510 Alpha occ. eigenvalues -- -0.50758 -0.46084 -0.45526 -0.43930 -0.42898 Alpha occ. eigenvalues -- -0.33546 -0.33345 Alpha virt. eigenvalues -- 0.01645 0.03809 0.09248 0.17672 0.19505 Alpha virt. eigenvalues -- 0.20993 0.21530 0.21695 0.21985 0.22179 Alpha virt. eigenvalues -- 0.22884 0.23608 0.23716 0.23875 0.24636 Alpha virt. eigenvalues -- 0.24637 0.24903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282286 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847215 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141947 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862940 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141486 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.282793 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862984 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847152 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287752 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.287588 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.854474 0.000000 0.000000 0.000000 14 H 0.000000 0.861575 0.000000 0.000000 15 H 0.000000 0.000000 0.861535 0.000000 16 H 0.000000 0.000000 0.000000 0.854520 Mulliken charges: 1 1 C -0.282286 2 H 0.152785 3 H 0.138104 4 C -0.141947 5 H 0.137060 6 C -0.141486 7 C -0.282793 8 H 0.138142 9 H 0.137016 10 H 0.152848 11 C -0.287752 12 C -0.287588 13 H 0.145526 14 H 0.138425 15 H 0.138465 16 H 0.145480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008602 4 C -0.004887 6 C -0.004469 7 C 0.008197 11 C -0.003800 12 C -0.003643 APT charges: 1 1 C -0.277396 2 H 0.135041 3 H 0.170044 4 C -0.179454 5 H 0.153499 6 C -0.177904 7 C -0.278570 8 H 0.170049 9 H 0.153335 10 H 0.135198 11 C -0.301573 12 C -0.301295 13 H 0.143221 14 H 0.156282 15 H 0.156384 16 H 0.143130 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027689 4 C -0.025955 6 C -0.024569 7 C 0.026677 11 C -0.002071 12 C -0.001780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3160 Y= -0.0006 Z= 0.1313 Tot= 0.3422 N-N= 1.436243051207D+02 E-N=-2.452271403815D+02 KE=-2.102430414976D+01 Exact polarizability: 50.646 -0.105 66.550 -12.314 -0.093 33.702 Approx polarizability: 39.596 -0.099 56.861 -12.572 -0.096 25.989 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 --- -391.7490 -95.4653 -87.6586 -44.4502 -0.0181 -0.0149 Low frequencies --- 0.0125 103.5356 211.5296 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.4633911 4.1446652 3.9137424 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 -- -391.7473 97.9722 210.0220 Red. masses -- 7.5321 2.0351 3.9607 Frc consts -- 0.6810 0.0115 0.1029 IR Inten -- 10.7928 0.2426 1.0088 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.13 0.12 -0.05 -0.04 0.07 0.20 0.14 0.06 2 1 -0.13 0.03 -0.13 -0.08 -0.11 0.03 0.02 0.15 -0.02 3 1 0.34 0.13 0.16 -0.05 -0.03 0.14 0.29 0.15 0.08 4 6 0.01 0.06 0.02 -0.01 0.02 0.05 0.12 0.07 0.06 5 1 -0.01 -0.05 -0.08 0.01 0.08 0.10 0.26 0.04 0.13 6 6 0.01 -0.06 0.02 0.01 0.02 -0.05 -0.12 0.07 -0.06 7 6 0.33 -0.13 0.12 0.05 -0.04 -0.07 -0.20 0.14 -0.06 8 1 0.34 -0.13 0.17 0.05 -0.03 -0.14 -0.30 0.15 -0.08 9 1 -0.01 0.05 -0.08 -0.01 0.08 -0.10 -0.26 0.04 -0.14 10 1 -0.13 -0.03 -0.13 0.08 -0.10 -0.03 -0.02 0.15 0.02 11 6 -0.36 0.06 -0.13 -0.06 0.02 0.18 -0.05 -0.21 0.02 12 6 -0.36 -0.07 -0.13 0.06 0.02 -0.18 0.05 -0.21 -0.02 13 1 0.02 -0.03 0.03 -0.17 -0.24 0.32 -0.18 -0.25 0.00 14 1 0.00 -0.03 0.00 -0.06 0.27 0.36 -0.15 -0.15 0.01 15 1 0.00 0.03 0.00 0.05 0.27 -0.36 0.15 -0.15 -0.01 16 1 0.02 0.03 0.03 0.17 -0.24 -0.32 0.18 -0.25 -0.01 4 5 6 A A A Frequencies -- 241.4379 326.3340 344.6811 Red. masses -- 2.8760 2.7175 1.8890 Frc consts -- 0.0988 0.1705 0.1322 IR Inten -- 0.7005 0.8195 0.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.17 0.01 0.23 -0.03 -0.05 -0.01 -0.06 2 1 0.16 -0.15 0.17 -0.01 0.48 0.05 -0.30 -0.02 -0.17 3 1 0.05 -0.04 0.32 0.11 0.23 -0.28 0.07 0.00 -0.03 4 6 -0.16 0.00 -0.09 -0.11 0.00 0.05 0.11 -0.02 0.10 5 1 -0.36 0.03 -0.21 -0.14 -0.11 -0.05 0.40 0.02 0.34 6 6 -0.16 0.00 -0.09 -0.11 0.00 0.05 -0.11 -0.02 -0.10 7 6 0.05 0.05 0.17 0.01 -0.23 -0.03 0.05 -0.01 0.06 8 1 0.05 0.04 0.32 0.12 -0.22 -0.28 -0.07 0.00 0.03 9 1 -0.36 -0.03 -0.22 -0.14 0.11 -0.05 -0.40 0.01 -0.34 10 1 0.16 0.16 0.17 -0.01 -0.48 0.05 0.30 -0.01 0.17 11 6 0.11 0.00 -0.08 0.09 0.00 0.00 0.10 0.03 0.02 12 6 0.11 0.00 -0.08 0.09 0.00 0.00 -0.11 0.03 -0.02 13 1 0.16 0.00 -0.07 0.05 0.01 -0.01 0.16 0.06 0.01 14 1 0.08 0.00 -0.11 0.11 0.01 0.02 0.18 -0.02 0.03 15 1 0.08 0.01 -0.11 0.11 -0.01 0.02 -0.18 -0.02 -0.03 16 1 0.15 0.00 -0.07 0.05 0.00 -0.01 -0.16 0.05 -0.01 7 8 9 A A A Frequencies -- 468.1169 578.7781 585.4443 Red. masses -- 3.4978 2.3744 1.0637 Frc consts -- 0.4516 0.4686 0.2148 IR Inten -- 5.0564 1.6025 1.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.09 -0.04 0.09 0.06 0.00 -0.01 0.01 2 1 -0.10 0.03 -0.05 -0.14 0.47 0.16 0.06 0.00 0.04 3 1 -0.16 -0.01 -0.15 0.17 0.09 -0.29 -0.06 -0.02 -0.02 4 6 0.05 0.02 0.05 -0.12 -0.13 0.14 0.01 0.00 0.02 5 1 0.22 0.06 0.20 -0.18 -0.05 0.11 -0.03 0.00 -0.01 6 6 -0.05 0.02 -0.05 0.12 -0.13 -0.14 0.01 0.00 0.02 7 6 0.14 -0.01 0.10 0.03 0.09 -0.06 0.00 0.01 0.01 8 1 0.16 -0.01 0.15 -0.18 0.09 0.29 -0.06 0.02 -0.02 9 1 -0.22 0.06 -0.20 0.18 -0.05 -0.11 -0.03 0.00 -0.01 10 1 0.10 0.03 0.05 0.14 0.48 -0.16 0.06 0.00 0.04 11 6 -0.26 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 -0.04 12 6 0.26 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 -0.04 13 1 -0.31 0.00 -0.11 0.00 0.00 0.00 -0.47 -0.03 -0.13 14 1 -0.32 -0.02 -0.16 -0.01 0.00 0.00 0.44 0.03 0.23 15 1 0.32 -0.01 0.16 0.00 0.00 0.00 0.44 -0.02 0.23 16 1 0.31 0.00 0.11 0.01 0.00 0.00 -0.47 0.02 -0.13 10 11 12 A A A Frequencies -- 660.2245 772.6931 845.9650 Red. masses -- 1.1273 1.2445 1.0450 Frc consts -- 0.2895 0.4378 0.4406 IR Inten -- 25.0717 0.0037 12.6626 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 2 1 0.30 0.12 0.19 -0.35 -0.11 -0.21 -0.01 0.00 -0.01 3 1 -0.34 -0.08 -0.29 0.42 0.09 0.35 0.00 0.00 0.00 4 6 0.05 0.00 0.03 -0.08 -0.01 -0.05 0.00 0.00 0.00 5 1 -0.28 -0.04 -0.23 0.03 -0.01 0.03 -0.03 0.00 -0.02 6 6 0.05 0.00 0.03 0.08 -0.01 0.05 0.00 0.00 0.00 7 6 0.01 0.02 0.01 0.02 0.02 0.02 0.00 0.00 0.00 8 1 -0.34 0.08 -0.30 -0.42 0.09 -0.35 0.00 0.00 0.00 9 1 -0.28 0.03 -0.23 -0.03 -0.01 -0.03 -0.03 0.00 -0.02 10 1 0.31 -0.11 0.19 0.35 -0.11 0.21 -0.01 0.00 -0.01 11 6 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 12 6 -0.03 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 -0.04 13 1 0.06 0.02 0.00 -0.05 0.02 -0.03 -0.02 -0.42 0.26 14 1 -0.10 -0.01 -0.06 -0.03 -0.01 -0.02 -0.16 0.42 0.21 15 1 -0.10 0.01 -0.06 0.03 -0.01 0.02 -0.16 -0.43 0.21 16 1 0.06 -0.02 0.00 0.05 0.02 0.03 -0.03 0.42 0.26 13 14 15 A A A Frequencies -- 912.0212 942.0187 945.5546 Red. masses -- 1.3208 1.2043 1.0404 Frc consts -- 0.6473 0.6296 0.5481 IR Inten -- 3.0192 30.3239 0.3444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.02 0.03 -0.01 0.04 0.00 0.00 0.00 2 1 -0.15 0.35 0.11 0.24 0.12 0.17 0.05 -0.01 0.02 3 1 0.48 -0.04 -0.26 -0.15 -0.04 -0.21 0.01 0.00 0.03 4 6 0.00 -0.06 0.00 -0.06 -0.02 -0.06 -0.01 0.00 0.00 5 1 -0.10 0.05 -0.02 0.43 0.08 0.36 0.07 0.02 0.07 6 6 0.00 0.06 0.00 -0.06 0.01 -0.06 0.01 0.00 0.00 7 6 0.00 0.10 0.02 0.03 0.01 0.04 0.00 0.00 0.00 8 1 0.48 0.04 -0.26 -0.15 0.04 -0.21 0.00 0.00 -0.03 9 1 -0.10 -0.05 -0.02 0.43 -0.07 0.36 -0.07 0.02 -0.07 10 1 -0.14 -0.36 0.11 0.24 -0.12 0.17 -0.05 -0.02 -0.02 11 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 12 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 13 1 -0.09 0.00 -0.03 -0.01 -0.02 0.00 0.45 -0.01 0.14 14 1 -0.07 -0.01 -0.04 -0.03 0.02 -0.01 -0.46 0.01 -0.23 15 1 -0.07 0.01 -0.04 -0.03 -0.02 -0.01 0.46 0.01 0.23 16 1 -0.09 0.00 -0.03 -0.01 0.02 0.00 -0.45 -0.01 -0.14 16 17 18 A A A Frequencies -- 981.3038 1004.1653 1043.5561 Red. masses -- 1.4531 1.0917 1.5296 Frc consts -- 0.8244 0.6486 0.9814 IR Inten -- 0.1996 5.4036 11.3956 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 -0.02 -0.03 0.10 -0.05 2 1 0.16 -0.01 0.07 0.39 -0.01 0.14 0.34 -0.27 -0.01 3 1 -0.20 -0.02 -0.07 0.22 0.08 0.28 -0.18 0.09 0.43 4 6 -0.11 -0.02 -0.08 0.02 -0.01 0.01 -0.01 -0.06 0.07 5 1 0.49 0.03 0.39 0.03 -0.05 -0.01 -0.01 -0.22 -0.04 6 6 0.11 -0.02 0.08 0.02 0.01 0.01 0.01 -0.06 -0.08 7 6 -0.03 0.02 -0.03 -0.02 -0.04 -0.02 0.03 0.10 0.05 8 1 0.20 -0.02 0.07 0.22 -0.08 0.28 0.18 0.09 -0.43 9 1 -0.49 0.02 -0.39 0.03 0.05 -0.01 0.01 -0.22 0.04 10 1 -0.16 -0.01 -0.07 0.39 0.01 0.14 -0.34 -0.28 0.01 11 6 0.01 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 12 6 -0.01 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 13 1 -0.10 -0.01 -0.02 -0.29 0.00 -0.09 0.02 -0.02 0.02 14 1 0.07 0.01 0.04 -0.29 0.02 -0.14 0.07 -0.01 0.04 15 1 -0.07 0.01 -0.04 -0.28 -0.02 -0.14 -0.07 -0.01 -0.04 16 1 0.10 -0.01 0.02 -0.29 -0.01 -0.09 -0.02 -0.02 -0.02 19 20 21 A A A Frequencies -- 1049.3635 1090.1289 1097.9134 Red. masses -- 1.1826 1.3302 1.2043 Frc consts -- 0.7673 0.9313 0.8553 IR Inten -- 6.3209 3.4119 183.2681 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.06 -0.03 -0.04 0.06 0.02 0.05 2 1 -0.25 -0.15 -0.17 0.34 0.14 0.20 -0.31 -0.04 -0.14 3 1 -0.31 -0.03 -0.06 0.31 0.03 0.09 -0.22 -0.03 -0.13 4 6 -0.01 -0.02 0.02 0.01 0.02 0.00 0.00 0.02 -0.02 5 1 -0.06 -0.05 -0.05 0.03 0.08 0.05 -0.03 0.05 -0.02 6 6 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 7 6 -0.03 0.03 -0.01 0.07 -0.03 0.04 0.05 -0.02 0.04 8 1 0.30 -0.02 0.06 -0.32 0.03 -0.10 -0.20 0.03 -0.12 9 1 0.06 -0.05 0.05 -0.04 0.07 -0.05 -0.03 -0.06 -0.01 10 1 0.25 -0.15 0.17 -0.36 0.13 -0.20 -0.29 0.03 -0.13 11 6 0.07 0.00 0.03 0.09 -0.01 0.02 0.05 -0.01 0.02 12 6 -0.07 0.00 -0.03 -0.08 -0.01 -0.02 0.05 0.01 0.02 13 1 -0.35 0.07 -0.12 -0.35 -0.01 -0.08 -0.39 0.04 -0.12 14 1 -0.32 0.02 -0.17 -0.24 0.06 -0.11 -0.33 0.04 -0.16 15 1 0.32 0.02 0.17 0.22 0.06 0.10 -0.34 -0.04 -0.17 16 1 0.35 0.07 0.12 0.33 -0.01 0.08 -0.41 -0.05 -0.12 22 23 24 A A A Frequencies -- 1132.2736 1163.5746 1255.1236 Red. masses -- 1.5336 1.4079 1.1422 Frc consts -- 1.1584 1.1231 1.0601 IR Inten -- 0.3447 3.4203 0.7642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.03 0.02 0.04 0.01 -0.05 2 1 0.06 0.03 0.04 -0.01 0.22 0.09 0.11 -0.20 -0.10 3 1 0.02 0.00 0.02 0.00 0.06 0.12 0.03 0.00 -0.07 4 6 0.00 0.00 0.00 0.06 0.10 -0.05 -0.01 -0.04 0.02 5 1 0.02 0.00 0.01 -0.17 0.60 0.12 -0.24 0.56 0.22 6 6 0.00 0.00 0.00 0.06 -0.10 -0.05 0.01 -0.04 -0.02 7 6 0.01 0.00 0.00 -0.04 -0.03 0.02 -0.04 0.01 0.05 8 1 -0.02 0.00 -0.02 0.00 -0.06 0.12 -0.03 -0.01 0.07 9 1 -0.02 0.00 -0.01 -0.16 -0.60 0.12 0.24 0.57 -0.21 10 1 -0.06 0.03 -0.04 -0.01 -0.22 0.09 -0.11 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.01 0.44 -0.18 0.02 0.00 0.00 0.01 0.01 -0.01 14 1 0.14 -0.45 -0.14 0.03 0.00 0.01 0.03 0.00 0.02 15 1 -0.13 -0.45 0.14 0.03 0.00 0.01 -0.03 0.00 -0.02 16 1 0.01 0.44 0.18 0.02 0.00 0.00 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1298.2723 1316.8219 1328.9049 Red. masses -- 1.2193 1.0203 1.1096 Frc consts -- 1.2108 1.0424 1.1545 IR Inten -- 2.4516 0.1151 3.4522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.00 0.00 -0.01 0.02 -0.01 -0.02 2 1 -0.15 0.41 0.14 0.02 -0.03 -0.01 -0.09 0.26 0.05 3 1 -0.13 0.00 0.24 0.03 0.00 -0.01 -0.16 -0.01 0.25 4 6 0.03 0.07 -0.04 0.00 -0.01 0.01 0.01 -0.02 -0.02 5 1 0.20 -0.36 -0.18 -0.02 0.03 0.02 -0.03 0.11 0.03 6 6 0.03 -0.07 -0.04 0.00 0.01 0.01 -0.01 -0.02 0.02 7 6 -0.03 0.02 0.03 0.00 0.00 -0.01 -0.02 -0.01 0.02 8 1 -0.13 0.00 0.25 0.03 0.00 -0.01 0.16 -0.01 -0.24 9 1 0.20 0.36 -0.18 -0.02 -0.04 0.02 0.03 0.11 -0.03 10 1 -0.14 -0.41 0.14 0.02 0.03 -0.01 0.08 0.26 -0.05 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 12 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 13 1 0.01 0.06 -0.03 0.10 0.43 -0.23 -0.10 -0.33 0.22 14 1 0.00 0.05 0.03 -0.09 0.42 0.24 0.08 -0.31 -0.22 15 1 0.00 -0.05 0.03 -0.09 -0.43 0.24 -0.07 -0.31 0.22 16 1 0.01 -0.05 -0.03 0.11 -0.43 -0.23 0.10 -0.33 -0.22 28 29 30 A A A Frequencies -- 1330.8138 1368.2213 1571.9113 Red. masses -- 1.0979 1.7524 6.5510 Frc consts -- 1.1456 1.9328 9.5371 IR Inten -- 26.3319 20.9481 0.6875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.07 0.02 0.07 0.07 -0.14 -0.15 2 1 0.11 -0.36 -0.08 0.10 -0.32 -0.02 0.20 0.13 0.02 3 1 0.22 0.01 -0.33 0.32 0.04 -0.43 0.09 -0.10 0.05 4 6 -0.02 0.02 0.02 0.02 0.15 -0.03 -0.13 0.19 0.13 5 1 0.03 -0.12 -0.04 0.12 -0.18 -0.13 -0.04 0.04 0.12 6 6 0.02 0.02 -0.02 0.03 -0.15 -0.03 -0.12 -0.19 0.12 7 6 0.02 0.02 -0.03 -0.07 -0.02 0.07 0.07 0.14 -0.15 8 1 -0.22 0.01 0.33 0.32 -0.04 -0.43 0.09 0.10 0.05 9 1 -0.03 -0.13 0.04 0.12 0.18 -0.13 -0.04 -0.04 0.12 10 1 -0.10 -0.36 0.08 0.09 0.32 -0.02 0.20 -0.13 0.02 11 6 0.00 0.04 0.00 0.00 0.00 0.00 0.05 0.36 0.02 12 6 0.00 0.04 0.00 0.00 0.00 0.00 0.06 -0.36 0.02 13 1 -0.07 -0.24 0.16 0.00 0.01 -0.01 -0.22 0.02 0.15 14 1 0.07 -0.24 -0.17 -0.01 0.02 0.01 -0.07 0.03 -0.27 15 1 -0.06 -0.24 0.16 -0.01 -0.02 0.01 -0.08 -0.04 -0.27 16 1 0.08 -0.23 -0.16 0.00 -0.01 -0.01 -0.22 -0.03 0.14 31 32 33 A A A Frequencies -- 1673.8023 1691.3208 2706.0787 Red. masses -- 8.6641 7.7664 1.0856 Frc consts -- 14.3016 13.0895 4.6838 IR Inten -- 2.0620 0.0773 0.6273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.15 0.16 0.21 -0.19 -0.22 0.00 -0.01 0.01 2 1 -0.09 -0.12 0.06 0.10 0.14 -0.12 0.05 0.04 -0.11 3 1 -0.01 0.12 0.00 -0.01 -0.18 0.07 -0.01 0.07 0.00 4 6 0.16 -0.27 -0.15 -0.25 0.22 0.25 0.00 0.00 0.00 5 1 0.06 -0.02 -0.12 0.03 -0.33 0.03 -0.02 -0.02 0.02 6 6 0.15 0.27 -0.15 0.25 0.23 -0.25 0.00 0.00 0.00 7 6 -0.15 -0.15 0.16 -0.21 -0.20 0.22 0.00 -0.01 -0.01 8 1 -0.01 -0.12 0.00 0.01 -0.18 -0.07 0.01 0.07 0.00 9 1 0.06 0.03 -0.12 -0.03 -0.33 -0.03 0.02 -0.02 -0.02 10 1 -0.09 0.12 0.06 -0.11 0.14 0.12 -0.05 0.04 0.10 11 6 -0.01 0.40 0.00 -0.01 0.01 0.00 -0.02 0.00 0.05 12 6 0.00 -0.40 0.00 0.01 0.00 0.00 0.02 0.00 -0.05 13 1 -0.09 0.03 0.19 0.00 -0.01 0.01 0.09 -0.27 -0.38 14 1 0.09 0.03 -0.19 0.03 -0.01 0.01 0.20 0.29 -0.35 15 1 0.09 -0.03 -0.19 -0.03 -0.01 -0.01 -0.21 0.29 0.35 16 1 -0.09 -0.03 0.19 0.00 -0.01 -0.01 -0.09 -0.28 0.38 34 35 36 A A A Frequencies -- 2710.3779 2712.6795 2738.5135 Red. masses -- 1.0887 1.0877 1.1065 Frc consts -- 4.7122 4.7157 4.8890 IR Inten -- 19.6584 16.5664 81.9839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 -0.22 -0.18 0.51 -0.19 -0.16 0.45 0.01 0.00 -0.02 3 1 0.06 -0.38 0.01 0.06 -0.36 0.01 -0.01 0.05 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.10 0.09 -0.13 0.11 0.10 -0.15 -0.02 -0.02 0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.05 0.36 0.01 -0.05 -0.39 -0.01 -0.01 -0.05 0.00 9 1 0.09 -0.08 -0.12 -0.12 0.10 0.16 -0.02 0.02 0.02 10 1 -0.21 0.16 0.48 0.21 -0.17 -0.48 0.01 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.06 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.06 13 1 0.00 -0.01 -0.02 0.02 -0.06 -0.08 0.09 -0.28 -0.38 14 1 0.02 0.03 -0.04 0.04 0.06 -0.07 0.21 0.30 -0.36 15 1 0.02 -0.03 -0.03 -0.04 0.06 0.07 0.21 -0.30 -0.36 16 1 0.00 0.01 -0.01 -0.02 -0.06 0.08 0.09 0.28 -0.38 37 38 39 A A A Frequencies -- 2751.4595 2760.8484 2766.2606 Red. masses -- 1.0745 1.0774 1.0503 Frc consts -- 4.7926 4.8384 4.7355 IR Inten -- 44.8248 137.1271 44.2413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.01 -0.01 -0.01 2 1 -0.05 -0.04 0.12 0.04 0.03 -0.09 -0.08 -0.08 0.20 3 1 0.02 -0.16 0.01 -0.02 0.15 -0.01 -0.03 0.27 -0.02 4 6 0.03 0.03 -0.03 -0.03 -0.02 0.04 0.01 0.00 -0.01 5 1 -0.35 -0.30 0.48 0.34 0.30 -0.47 -0.11 -0.10 0.15 6 6 -0.03 0.03 0.04 -0.03 0.02 0.04 0.01 0.00 -0.01 7 6 -0.01 0.02 0.01 0.00 0.02 0.01 0.01 0.01 -0.01 8 1 -0.02 -0.16 -0.01 -0.02 -0.15 -0.01 -0.03 -0.24 -0.02 9 1 0.36 -0.30 -0.49 0.34 -0.29 -0.46 -0.11 0.09 0.15 10 1 0.06 -0.04 -0.13 0.04 -0.03 -0.09 -0.08 0.07 0.18 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 13 1 0.01 -0.02 -0.03 -0.03 0.07 0.12 -0.09 0.23 0.36 14 1 -0.01 -0.01 0.01 0.07 0.08 -0.12 0.16 0.20 -0.28 15 1 0.01 -0.01 -0.01 0.07 -0.08 -0.12 0.17 -0.20 -0.29 16 1 -0.01 -0.02 0.03 -0.03 -0.07 0.12 -0.09 -0.23 0.37 40 41 42 A A A Frequencies -- 2767.7590 2775.8696 2777.9991 Red. masses -- 1.0531 1.0520 1.0536 Frc consts -- 4.7531 4.7759 4.7907 IR Inten -- 40.6261 35.7766 161.6222 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.02 -0.03 -0.02 -0.01 0.01 0.01 2 1 -0.14 -0.14 0.32 -0.12 -0.13 0.30 0.06 0.06 -0.14 3 1 -0.06 0.51 -0.04 -0.06 0.50 -0.04 0.02 -0.20 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.03 0.02 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.03 0.02 0.02 0.03 -0.02 0.01 0.01 -0.01 8 1 0.05 0.52 0.04 -0.05 -0.50 -0.04 -0.02 -0.22 -0.02 9 1 0.02 -0.01 -0.03 0.02 -0.02 -0.03 -0.03 0.02 0.03 10 1 0.14 -0.14 -0.33 -0.12 0.13 0.29 -0.07 0.07 0.16 11 6 0.00 0.02 0.00 0.00 0.02 0.00 0.01 0.04 0.00 12 6 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00 13 1 0.05 -0.12 -0.19 0.04 -0.11 -0.19 0.10 -0.25 -0.39 14 1 -0.08 -0.11 0.15 -0.10 -0.12 0.18 -0.19 -0.24 0.34 15 1 0.07 -0.09 -0.13 -0.11 0.14 0.19 0.19 -0.24 -0.33 16 1 -0.04 -0.10 0.16 0.05 0.13 -0.21 -0.09 -0.24 0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 416.08673 478.87147 751.53282 X 0.99956 -0.00288 -0.02937 Y 0.00288 1.00000 -0.00024 Z 0.02937 0.00015 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20816 0.18087 0.11525 Rotational constants (GHZ): 4.33742 3.76874 2.40141 1 imaginary frequencies ignored. Zero-point vibrational energy 339719.0 (Joules/Mol) 81.19479 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.96 302.17 347.37 469.52 495.92 (Kelvin) 673.51 832.73 842.32 949.91 1111.73 1217.15 1312.19 1355.35 1360.44 1411.88 1444.77 1501.44 1509.80 1568.45 1579.65 1629.09 1674.12 1805.84 1867.92 1894.61 1912.00 1914.74 1968.56 2261.63 2408.23 2433.43 3893.44 3899.62 3902.94 3940.11 3958.73 3972.24 3980.03 3982.18 3993.85 3996.92 Zero-point correction= 0.129392 (Hartree/Particle) Thermal correction to Energy= 0.136079 Thermal correction to Enthalpy= 0.137023 Thermal correction to Gibbs Free Energy= 0.099477 Sum of electronic and zero-point Energies= 0.237694 Sum of electronic and thermal Energies= 0.244381 Sum of electronic and thermal Enthalpies= 0.245325 Sum of electronic and thermal Free Energies= 0.207779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.391 25.208 79.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.507 Vibrational 83.613 19.246 13.386 Vibration 1 0.603 1.951 3.494 Vibration 2 0.642 1.825 2.043 Vibration 3 0.658 1.777 1.792 Vibration 4 0.710 1.623 1.278 Vibration 5 0.723 1.586 1.190 Vibration 6 0.825 1.321 0.743 Vibration 7 0.935 1.077 0.488 Vibration 8 0.942 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.175339D-45 -45.756122 -105.357365 Total V=0 0.575439D+14 13.760000 31.683570 Vib (Bot) 0.433070D-58 -58.363441 -134.386790 Vib (Bot) 1 0.209557D+01 0.321302 0.739824 Vib (Bot) 2 0.945684D+00 -0.024254 -0.055847 Vib (Bot) 3 0.811604D+00 -0.090656 -0.208742 Vib (Bot) 4 0.573847D+00 -0.241204 -0.555392 Vib (Bot) 5 0.537114D+00 -0.269933 -0.621544 Vib (Bot) 6 0.360896D+00 -0.442618 -1.019165 Vib (Bot) 7 0.263605D+00 -0.579047 -1.333305 Vib (Bot) 8 0.258864D+00 -0.586928 -1.351452 Vib (V=0) 0.142128D+02 1.152680 2.654145 Vib (V=0) 1 0.265439D+01 0.423965 0.976216 Vib (V=0) 2 0.156973D+01 0.195825 0.450903 Vib (V=0) 3 0.145326D+01 0.162343 0.373808 Vib (V=0) 4 0.126112D+01 0.100756 0.231999 Vib (V=0) 5 0.123382D+01 0.091252 0.210115 Vib (V=0) 6 0.111664D+01 0.047914 0.110325 Vib (V=0) 7 0.106523D+01 0.027444 0.063193 Vib (V=0) 8 0.106304D+01 0.026548 0.061130 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.138523D+06 5.141522 11.838791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003189528 -0.006544634 0.019224325 2 1 0.000019631 0.000016613 -0.000018841 3 1 -0.000008384 0.000010138 -0.000002120 4 6 0.000029455 -0.000016220 -0.000059348 5 1 -0.000004429 0.000004348 0.000032914 6 6 -0.000065128 0.000008670 0.000058754 7 6 -0.005560701 0.004363417 0.019149249 8 1 0.000010120 0.000014277 0.000006409 9 1 0.000012976 -0.000004637 -0.000010485 10 1 0.000041469 0.000019707 0.000044133 11 6 0.005595896 -0.004340547 -0.019213546 12 6 -0.003161736 0.006527946 -0.019231190 13 1 -0.000018003 0.000002879 -0.000003635 14 1 -0.000047166 -0.000029720 -0.000009982 15 1 -0.000044426 -0.000021132 0.000064597 16 1 0.000010899 -0.000011106 -0.000031234 ------------------------------------------------------------------- Cartesian Forces: Max 0.019231190 RMS 0.005917892 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014549406 RMS 0.002396514 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00382 0.00589 0.00733 0.00907 0.01142 Eigenvalues --- 0.01550 0.01633 0.01992 0.02283 0.02538 Eigenvalues --- 0.02673 0.02945 0.03236 0.03757 0.04094 Eigenvalues --- 0.04241 0.07002 0.07313 0.07950 0.08489 Eigenvalues --- 0.08671 0.09209 0.09969 0.10963 0.11489 Eigenvalues --- 0.12659 0.22610 0.23580 0.25078 0.25556 Eigenvalues --- 0.26278 0.26883 0.27234 0.27476 0.27725 Eigenvalues --- 0.28033 0.39943 0.63016 0.63830 0.68770 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 59.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067462 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05020 -0.00001 0.00000 0.00009 0.00009 2.05029 R2 2.04459 -0.00001 0.00000 -0.00004 -0.00004 2.04454 R3 2.56385 -0.00035 0.00000 -0.00002 -0.00002 2.56383 R4 4.16483 0.00982 0.00000 0.00000 0.00000 4.16483 R5 4.51543 0.00336 0.00000 -0.00234 -0.00234 4.51309 R6 4.15547 0.00231 0.00000 -0.00447 -0.00446 4.15101 R7 2.06012 0.00000 0.00000 0.00002 0.00002 2.06014 R8 2.72164 0.00118 0.00000 0.00011 0.00011 2.72175 R9 5.14844 0.00549 0.00000 0.00224 0.00224 5.15068 R10 2.56368 -0.00002 0.00000 0.00003 0.00003 2.56371 R11 2.06024 -0.00001 0.00000 -0.00008 -0.00008 2.06016 R12 2.04450 0.00000 0.00000 -0.00001 -0.00001 2.04449 R13 2.05001 0.00027 0.00000 0.00017 0.00017 2.05018 R14 4.16875 0.01455 0.00000 0.00000 0.00000 4.16875 R15 4.14876 0.00403 0.00000 0.00161 0.00161 4.15037 R16 2.56280 -0.00113 0.00000 -0.00004 -0.00004 2.56276 R17 2.04639 0.00002 0.00000 0.00011 0.00011 2.04650 R18 2.04570 0.00009 0.00000 -0.00019 -0.00019 2.04551 R19 2.04575 0.00005 0.00000 -0.00013 -0.00013 2.04562 R20 2.04654 -0.00022 0.00000 0.00002 0.00002 2.04656 A1 1.97701 -0.00016 0.00000 -0.00004 -0.00004 1.97696 A2 2.14647 0.00030 0.00000 0.00014 0.00014 2.14661 A3 2.12780 0.00021 0.00000 -0.00005 -0.00005 2.12776 A4 1.53950 0.00032 0.00000 0.00057 0.00057 1.54007 A5 2.18597 -0.00127 0.00000 0.00027 0.00027 2.18624 A6 2.11060 -0.00068 0.00000 0.00005 0.00005 2.11065 A7 2.11914 0.00171 0.00000 0.00020 0.00020 2.11934 A8 1.06814 0.00119 0.00000 -0.00041 -0.00041 1.06773 A9 2.04074 -0.00085 0.00000 -0.00015 -0.00015 2.04059 A10 1.74364 0.00003 0.00000 0.00108 0.00108 1.74472 A11 1.76705 0.00011 0.00000 -0.00003 -0.00003 1.76702 A12 2.11959 0.00087 0.00000 -0.00016 -0.00016 2.11943 A13 2.04058 -0.00032 0.00000 -0.00003 -0.00003 2.04055 A14 2.11050 -0.00056 0.00000 0.00014 0.00014 2.11064 A15 2.12766 0.00018 0.00000 0.00020 0.00020 2.12787 A16 2.14709 0.00033 0.00000 -0.00021 -0.00021 2.14688 A17 1.97708 -0.00008 0.00000 -0.00016 -0.00016 1.97692 A18 1.51138 0.00357 0.00000 -0.00140 -0.00140 1.50998 A19 2.12795 -0.00061 0.00000 -0.00015 -0.00015 2.12780 A20 2.13149 0.00152 0.00000 0.00045 0.00045 2.13194 A21 1.99282 -0.00044 0.00000 -0.00031 -0.00031 1.99251 A22 2.13171 0.00063 0.00000 0.00015 0.00015 2.13186 A23 2.12754 -0.00019 0.00000 0.00009 0.00009 2.12763 A24 1.99253 0.00006 0.00000 -0.00014 -0.00014 1.99239 A25 1.43804 0.00219 0.00000 0.00027 0.00027 1.43831 A26 1.16880 0.00334 0.00000 0.00103 0.00103 1.16983 A27 1.43602 0.00302 0.00000 0.00144 0.00144 1.43746 A28 1.39803 0.00086 0.00000 -0.00091 -0.00091 1.39712 D1 -2.87318 -0.00066 0.00000 0.00056 0.00056 -2.87262 D2 0.44431 -0.00181 0.00000 -0.00013 -0.00013 0.44419 D3 1.93998 -0.00191 0.00000 -0.00056 -0.00056 1.93943 D4 -0.01848 0.00084 0.00000 0.00079 0.00079 -0.01768 D5 -2.98417 -0.00031 0.00000 0.00010 0.00010 -2.98406 D6 -1.48850 -0.00040 0.00000 -0.00033 -0.00033 -1.48883 D7 1.95834 0.00033 0.00000 0.00190 0.00190 1.96024 D8 -1.00735 -0.00082 0.00000 0.00121 0.00121 -1.00614 D9 0.48832 -0.00092 0.00000 0.00078 0.00078 0.48910 D10 2.14158 -0.00021 0.00000 -0.00082 -0.00082 2.14076 D11 -0.10501 -0.00011 0.00000 -0.00140 -0.00140 -0.10641 D12 0.00014 0.00136 0.00000 -0.00042 -0.00042 -0.00027 D13 2.97387 0.00126 0.00000 -0.00078 -0.00078 2.97309 D14 -2.97228 0.00025 0.00000 -0.00110 -0.00110 -2.97338 D15 0.00145 0.00015 0.00000 -0.00146 -0.00146 -0.00001 D16 -1.09926 0.00005 0.00000 0.00010 0.00010 -1.09916 D17 1.87446 -0.00005 0.00000 -0.00026 -0.00026 1.87420 D18 -1.05723 -0.00086 0.00000 -0.00069 -0.00069 -1.05792 D19 3.13224 0.00007 0.00000 -0.00022 -0.00022 3.13203 D20 1.03393 0.00093 0.00000 -0.00040 -0.00041 1.03352 D21 2.98344 -0.00040 0.00000 0.00012 0.00012 2.98356 D22 -0.44258 0.00153 0.00000 -0.00066 -0.00066 -0.44324 D23 0.01640 -0.00033 0.00000 0.00051 0.00051 0.01691 D24 2.87356 0.00160 0.00000 -0.00026 -0.00026 2.87330 D25 2.05636 -0.00264 0.00000 0.00073 0.00073 2.05708 D26 -1.34756 -0.00082 0.00000 0.00007 0.00007 -1.34749 D27 -0.91963 -0.00012 0.00000 -0.00082 -0.00082 -0.92045 D28 2.85910 0.00085 0.00000 0.00131 0.00131 2.86041 D29 -0.00021 -0.00136 0.00000 0.00087 0.00087 0.00066 D30 -0.00241 -0.00115 0.00000 0.00140 0.00140 -0.00101 D31 -2.86172 -0.00336 0.00000 0.00096 0.00096 -2.86076 D32 -1.53682 0.00112 0.00000 0.00084 0.00084 -1.53597 D33 1.86489 -0.00068 0.00000 0.00092 0.00092 1.86581 D34 1.93887 -0.00017 0.00000 -0.00042 -0.00042 1.93845 D35 1.53585 0.00042 0.00000 -0.00038 -0.00038 1.53547 D36 -1.46491 0.00184 0.00000 0.00002 0.00002 -1.46489 D37 -1.86793 0.00243 0.00000 0.00006 0.00006 -1.86787 D38 -1.44662 -0.00196 0.00000 -0.00060 -0.00060 -1.44722 D39 1.95646 -0.00410 0.00000 -0.00104 -0.00104 1.95542 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 10:41:20 2017.