Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6784. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g uess_lh2313_modredundant.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- chair_ts_guess_lh2313_modredundant ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45095 0.00846 0.31121 H 1.81076 0.00098 1.32523 C 1.12321 1.20497 -0.25225 H 1.38303 2.12919 0.22844 H 0.89966 1.27381 -1.2983 C 1.07002 -1.21373 -0.25337 H 1.37583 -2.13075 0.21531 H 0.93015 -1.27631 -1.31593 C -1.45053 0.009 -0.31136 H -1.80928 0.00165 -1.32576 C -1.12292 1.20536 0.2524 H -1.38153 2.12965 -0.22878 H -0.90063 1.27405 1.29871 C -1.0708 -1.21339 0.25346 H -1.37674 -2.13023 -0.21545 H -0.93082 -1.2761 1.31599 Add virtual bond connecting atoms C11 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3626 estimate D2E/DX2 ! ! R3 R(1,6) 1.3991 estimate D2E/DX2 ! ! R4 R(3,4) 1.0737 estimate D2E/DX2 ! ! R5 R(3,5) 1.0719 estimate D2E/DX2 ! ! R6 R(3,11) 2.3021 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.0736 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3625 estimate D2E/DX2 ! ! R12 R(9,14) 1.3991 estimate D2E/DX2 ! ! R13 R(11,12) 1.0736 estimate D2E/DX2 ! ! R14 R(11,13) 1.0719 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.4409 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.7263 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.3255 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.8343 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.6721 estimate D2E/DX2 ! ! A6 A(1,3,11) 98.29 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.6018 estimate D2E/DX2 ! ! A8 A(4,3,11) 97.9219 estimate D2E/DX2 ! ! A9 A(5,3,11) 90.5981 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.479 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.0637 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.8948 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.7795 estimate D2E/DX2 ! ! A14 A(7,6,14) 100.1734 estimate D2E/DX2 ! ! A15 A(8,6,14) 95.8104 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.4404 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.7177 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.3347 estimate D2E/DX2 ! ! A19 A(3,11,9) 98.265 estimate D2E/DX2 ! ! A20 A(3,11,12) 97.8696 estimate D2E/DX2 ! ! A21 A(3,11,13) 90.6676 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.834 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.666 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.6117 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.8601 estimate D2E/DX2 ! ! A26 A(6,14,15) 100.1624 estimate D2E/DX2 ! ! A27 A(6,14,16) 95.8037 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.4821 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.0769 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.7902 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 11.0679 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 170.9756 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -93.3612 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 176.7364 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -23.356 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 72.3073 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -15.8689 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -165.7498 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 91.8631 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 178.3656 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 28.4847 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -73.9024 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.9173 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.8009 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.2216 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.8215 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.295 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.6826 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.2179 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.6657 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.6433 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 55.0621 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 177.6537 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -65.8337 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 177.6652 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.7432 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.7694 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -65.8294 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.7623 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 173.2748 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -93.3054 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 11.0444 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 170.9658 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 72.3624 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 176.7121 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -23.3665 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 91.8135 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -15.8839 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -165.8245 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -73.9524 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 178.3502 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 28.4096 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450948 0.008457 0.311206 2 1 0 1.810761 0.000978 1.325226 3 6 0 1.123207 1.204972 -0.252251 4 1 0 1.383033 2.129187 0.228444 5 1 0 0.899665 1.273808 -1.298296 6 6 0 1.070024 -1.213726 -0.253368 7 1 0 1.375834 -2.130747 0.215310 8 1 0 0.930146 -1.276309 -1.315933 9 6 0 -1.450535 0.009003 -0.311355 10 1 0 -1.809282 0.001653 -1.325764 11 6 0 -1.122918 1.205362 0.252400 12 1 0 -1.381533 2.129649 -0.228776 13 1 0 -0.900626 1.274051 1.298707 14 6 0 -1.070800 -1.213392 0.253461 15 1 0 -1.376740 -2.130228 -0.215452 16 1 0 -0.930819 -1.276099 1.315988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.362552 2.100182 0.000000 4 H 2.123431 2.432110 1.073663 0.000000 5 H 2.120265 3.055006 1.071877 1.815559 0.000000 6 C 1.399134 2.125125 2.419282 3.391929 2.703464 7 H 2.142668 2.442401 3.377788 4.259960 3.756159 8 H 2.137624 3.063114 2.706556 3.766645 2.550360 9 C 2.967522 3.648906 2.838658 3.579898 2.845562 10 H 3.648125 4.486921 3.346625 4.139183 2.992912 11 C 2.839160 3.347831 2.302119 2.670920 2.549546 12 H 3.579663 4.139674 2.670075 2.802119 2.660865 13 H 2.847242 2.995503 2.550714 2.663047 3.159980 14 C 2.802760 3.305567 3.304224 4.146656 3.532257 15 H 3.584293 4.132298 4.168290 5.094704 4.235803 16 H 2.886605 3.024446 3.582473 4.258243 4.084994 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.073557 1.809256 0.000000 9 C 2.802079 3.583890 2.885974 0.000000 10 H 3.304176 4.131222 3.022871 1.076001 0.000000 11 C 3.304056 4.168304 3.582378 1.362508 2.100146 12 H 4.145949 5.094237 4.257502 2.123375 2.432020 13 H 3.532907 4.236586 4.085634 2.120153 3.054915 14 C 2.200001 2.613238 2.543765 1.399095 2.125003 15 H 2.613057 2.786076 2.694802 2.142651 2.442294 16 H 2.543648 2.694914 3.223383 2.137718 3.063201 11 12 13 14 15 11 C 0.000000 12 H 1.073647 0.000000 13 H 1.071864 1.815633 0.000000 14 C 2.419316 3.391907 2.703493 0.000000 15 H 3.377791 4.259901 3.756125 1.074275 0.000000 16 H 2.706616 3.766770 2.550387 1.073542 1.809335 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 1.450948 -0.008456 -0.311206 2 1 0 1.810761 -0.000978 -1.325226 3 6 0 1.123207 -1.204972 0.252251 4 1 0 1.383033 -2.129187 -0.228444 5 1 0 0.899665 -1.273808 1.298296 6 6 0 1.070024 1.213726 0.253368 7 1 0 1.375834 2.130747 -0.215310 8 1 0 0.930146 1.276309 1.315933 9 6 0 -1.450535 -0.009003 0.311355 10 1 0 -1.809282 -0.001653 1.325764 11 6 0 -1.122918 -1.205362 -0.252400 12 1 0 -1.381533 -2.129649 0.228776 13 1 0 -0.900626 -1.274051 -1.298707 14 6 0 -1.070800 1.213392 -0.253461 15 1 0 -1.376740 2.130228 0.215452 16 1 0 -0.930819 1.276099 -1.315988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505504 3.5601013 2.2868428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5002071267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 1.000000 0.000000 0.000000 Ang= 180.00 deg. Keep R1 ints in memory in canonical form, NReq=4724474. 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(RHF) = -231.614047713 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0023 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17409 -11.17339 -11.16625 -11.16544 -11.15401 Alpha occ. eigenvalues -- -11.15398 -1.08683 -1.04117 -0.93679 -0.88115 Alpha occ. eigenvalues -- -0.75669 -0.74712 -0.65265 -0.63814 -0.60236 Alpha occ. eigenvalues -- -0.58031 -0.52978 -0.51531 -0.50227 -0.49450 Alpha occ. eigenvalues -- -0.47792 -0.30927 -0.29379 Alpha virt. eigenvalues -- 0.14795 0.17532 0.28225 0.28800 0.31439 Alpha virt. eigenvalues -- 0.31487 0.32675 0.32953 0.37634 0.38224 Alpha virt. eigenvalues -- 0.38707 0.38785 0.41634 0.53929 0.53985 Alpha virt. eigenvalues -- 0.58461 0.58919 0.87118 0.87597 0.88993 Alpha virt. eigenvalues -- 0.93199 0.98407 1.00318 1.05381 1.06896 Alpha virt. eigenvalues -- 1.06937 1.08008 1.11413 1.13508 1.17499 Alpha virt. eigenvalues -- 1.23648 1.29958 1.30540 1.31814 1.34093 Alpha virt. eigenvalues -- 1.34851 1.38048 1.40259 1.40761 1.43344 Alpha virt. eigenvalues -- 1.46140 1.51498 1.60569 1.63695 1.66462 Alpha virt. eigenvalues -- 1.75557 1.84671 1.96270 2.21562 2.25339 Alpha virt. eigenvalues -- 2.62594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267392 0.405342 0.470582 -0.047367 -0.052354 0.409940 2 H 0.405342 0.462878 -0.041263 -0.002102 0.002199 -0.039764 3 C 0.470582 -0.041263 5.287987 0.391511 0.399216 -0.103910 4 H -0.047367 -0.002102 0.391511 0.468772 -0.023258 0.002911 5 H -0.052354 0.002199 0.399216 -0.023258 0.465437 0.000315 6 C 0.409940 -0.039764 -0.103910 0.002911 0.000315 5.290208 7 H -0.045595 -0.002071 0.003048 -0.000056 -0.000008 0.388485 8 H -0.051622 0.002145 0.000788 -0.000012 0.001797 0.394706 9 C -0.033894 0.000024 -0.028847 0.000368 -0.003383 -0.035063 10 H 0.000024 0.000003 0.000019 -0.000005 0.000244 0.000242 11 C -0.028799 0.000016 0.056180 -0.003640 -0.008572 -0.015592 12 H 0.000368 -0.000005 -0.003656 -0.000046 -0.000200 0.000087 13 H -0.003362 0.000242 -0.008523 -0.000199 0.000420 0.000258 14 C -0.034994 0.000245 -0.015574 0.000086 0.000259 0.137999 15 H 0.000482 -0.000007 0.000117 0.000000 -0.000004 -0.007812 16 H -0.002760 0.000221 0.000295 -0.000004 0.000003 -0.011318 7 8 9 10 11 12 1 C -0.045595 -0.051622 -0.033894 0.000024 -0.028799 0.000368 2 H -0.002071 0.002145 0.000024 0.000003 0.000016 -0.000005 3 C 0.003048 0.000788 -0.028847 0.000019 0.056180 -0.003656 4 H -0.000056 -0.000012 0.000368 -0.000005 -0.003640 -0.000046 5 H -0.000008 0.001797 -0.003383 0.000244 -0.008572 -0.000200 6 C 0.388485 0.394706 -0.035063 0.000242 -0.015592 0.000087 7 H 0.473850 -0.023808 0.000483 -0.000007 0.000117 0.000000 8 H -0.023808 0.472594 -0.002773 0.000222 0.000294 -0.000004 9 C 0.000483 -0.002773 5.267486 0.405342 0.470577 -0.047385 10 H -0.000007 0.000222 0.405342 0.462894 -0.041261 -0.002103 11 C 0.000117 0.000294 0.470577 -0.041261 5.288031 0.391521 12 H 0.000000 -0.000004 -0.047385 -0.002103 0.391521 0.468755 13 H -0.000004 0.000003 -0.052366 0.002200 0.399212 -0.023244 14 C -0.007805 -0.011323 0.409940 -0.039782 -0.103897 0.002912 15 H 0.000035 -0.000143 -0.045600 -0.002069 0.003046 -0.000056 16 H -0.000143 0.000457 -0.051601 0.002144 0.000795 -0.000012 13 14 15 16 1 C -0.003362 -0.034994 0.000482 -0.002760 2 H 0.000242 0.000245 -0.000007 0.000221 3 C -0.008523 -0.015574 0.000117 0.000295 4 H -0.000199 0.000086 0.000000 -0.000004 5 H 0.000420 0.000259 -0.000004 0.000003 6 C 0.000258 0.137999 -0.007812 -0.011318 7 H -0.000004 -0.007805 0.000035 -0.000143 8 H 0.000003 -0.011323 -0.000143 0.000457 9 C -0.052366 0.409940 -0.045600 -0.051601 10 H 0.002200 -0.039782 -0.002069 0.002144 11 C 0.399212 -0.103897 0.003046 0.000795 12 H -0.023244 0.002912 -0.000056 -0.000012 13 H 0.465386 0.000310 -0.000008 0.001797 14 C 0.000310 5.290117 0.388490 0.394699 15 H -0.000008 0.388490 0.473792 -0.023790 16 H 0.001797 0.394699 -0.023790 0.472499 Mulliken charges: 1 1 C -0.253384 2 H 0.211898 3 C -0.407970 4 H 0.213039 5 H 0.217888 6 C -0.411690 7 H 0.213480 8 H 0.216678 9 C -0.253309 10 H 0.211890 11 C -0.408029 12 H 0.213069 13 H 0.217878 14 C -0.411683 15 H 0.213527 16 H 0.216718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041487 3 C 0.022958 6 C 0.018468 9 C -0.041419 11 C 0.022918 14 C 0.018562 Electronic spatial extent (au): = 602.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0049 Z= 0.0001 Tot= 0.0049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8206 YY= -35.6590 ZZ= -36.5667 XY= -0.0027 XZ= -1.8987 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1385 YY= 3.0231 ZZ= 2.1154 XY= -0.0027 XZ= -1.8987 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0090 YYY= -0.7653 ZZZ= -0.0003 XYY= 0.0006 XXY= 0.8602 XXZ= -0.0085 XZZ= -0.0041 YZZ= -0.0570 YYZ= 0.0017 XYZ= 0.1961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.7488 YYYY= -308.2747 ZZZZ= -87.2492 XXXY= -0.0224 XXXZ= -13.8417 YYYX= -0.0116 YYYZ= -0.0061 ZZZX= -2.6305 ZZZY= -0.0003 XXYY= -118.0268 XXZZ= -80.4614 YYZZ= -68.8412 XXYZ= 0.0033 YYXZ= -4.1640 ZZXY= 0.0032 N-N= 2.265002071267D+02 E-N=-9.912488223785D+02 KE= 2.310867586731D+02 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 -0.000039424 0.000051598 -0.000008734 2 1 -0.000002613 -0.000007631 0.000001942 3 6 -0.001297991 -0.000006716 0.000309722 4 1 -0.000018445 -0.000003175 0.000005566 5 1 0.000007615 -0.000011783 0.000016001 6 6 -0.026188395 -0.000031516 0.006174724 7 1 -0.000012225 0.000004018 0.000007628 8 1 -0.000006998 -0.000008177 0.000008487 9 6 -0.000048306 0.000031515 0.000002685 10 1 -0.000006758 -0.000005072 0.000004201 11 6 0.001326617 -0.000002824 -0.000320541 12 1 -0.000012723 0.000004665 0.000011607 13 1 0.000039271 0.000005031 -0.000010349 14 6 0.026286391 -0.000013770 -0.006204545 15 1 0.000005682 -0.000004239 -0.000003309 16 1 -0.000031699 -0.000001925 0.000004916 ------------------------------------------------------------------- Cartesian Forces: Max 0.026286391 RMS 0.005509626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025177059 RMS 0.002785595 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072179 RMS(Int)= 0.00013992 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450308 0.008486 0.311291 2 1 0 1.810167 0.001054 1.325295 3 6 0 1.122007 1.204943 -0.251976 4 1 0 1.381546 2.129194 0.228806 5 1 0 0.898415 1.273789 -1.298009 6 6 0 1.069911 -1.213771 -0.253450 7 1 0 1.376037 -2.130744 0.215114 8 1 0 0.929984 -1.276330 -1.316010 9 6 0 -1.449895 0.009032 -0.311440 10 1 0 -1.808688 0.001728 -1.325833 11 6 0 -1.121717 1.205333 0.252124 12 1 0 -1.380046 2.129656 -0.229137 13 1 0 -0.899376 1.274032 1.298421 14 6 0 -1.070687 -1.213437 0.253542 15 1 0 -1.376943 -2.130226 -0.215256 16 1 0 -0.930657 -1.276120 1.316065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.362557 2.100166 0.000000 4 H 2.123426 2.432074 1.073663 0.000000 5 H 2.120242 3.054975 1.071877 1.815571 0.000000 6 C 1.399123 2.125139 2.419275 3.391917 2.703418 7 H 2.142679 2.442444 3.377798 4.259964 3.756130 8 H 2.137661 3.063156 2.706614 3.766691 2.550378 9 C 2.966306 3.647872 2.836973 3.578269 2.843851 10 H 3.647091 4.486044 3.345126 4.137706 2.991207 11 C 2.837474 3.346331 2.299655 2.668406 2.547260 12 H 3.578034 4.138196 2.667561 2.799304 2.658266 13 H 2.845531 2.993797 2.548429 2.660448 3.158085 14 C 2.802114 3.304990 3.303334 4.145750 3.531426 15 H 3.583948 4.131987 4.167667 5.094027 4.235200 16 H 2.885962 3.023802 3.581599 4.257297 4.084229 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.073557 1.809234 0.000000 9 C 2.801433 3.583544 2.885331 0.000000 10 H 3.303600 4.130911 3.022226 1.076001 0.000000 11 C 3.303166 4.167680 3.581505 1.362513 2.100129 12 H 4.145043 5.093561 4.256556 2.123369 2.431985 13 H 3.532075 4.235983 4.084868 2.120129 3.054883 14 C 2.199818 2.613309 2.543645 1.399083 2.125017 15 H 2.613128 2.786416 2.694940 2.142661 2.442337 16 H 2.543529 2.695053 3.223321 2.137755 3.063243 11 12 13 14 15 11 C 0.000000 12 H 1.073647 0.000000 13 H 1.071864 1.815646 0.000000 14 C 2.419309 3.391895 2.703446 0.000000 15 H 3.377801 4.259905 3.756096 1.074275 0.000000 16 H 2.706674 3.766816 2.550405 1.073542 1.809313 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 1.450308 -0.008493 -0.311291 2 1 0 1.810167 -0.001061 -1.325295 3 6 0 1.122008 -1.204951 0.251976 4 1 0 1.381549 -2.129202 -0.228806 5 1 0 0.898417 -1.273797 1.298009 6 6 0 1.069909 1.213762 0.253450 7 1 0 1.376034 2.130737 -0.215114 8 1 0 0.929982 1.276322 1.316010 9 6 0 -1.449895 -0.009044 0.311440 10 1 0 -1.808688 -0.001740 1.325833 11 6 0 -1.121716 -1.205345 -0.252124 12 1 0 -1.380043 -2.129667 0.229137 13 1 0 -0.899374 -1.274043 -1.298421 14 6 0 -1.070688 1.213426 -0.253542 15 1 0 -1.376946 2.130214 0.215256 16 1 0 -0.930659 1.276109 -1.316065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505633 3.5634487 2.2881991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5384102476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724474. 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(RHF) = -231.614063168 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0023 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 0.000083012 -0.000187753 -0.000019209 2 1 -0.000006620 -0.000014646 0.000003887 3 6 -0.001432299 0.000099545 0.000249916 4 1 0.000010771 -0.000001839 -0.000008732 5 1 0.000080758 -0.000002057 0.000000689 6 6 -0.026019147 0.000091494 0.006214615 7 1 -0.000027388 0.000004453 0.000020062 8 1 -0.000019623 -0.000002628 0.000013234 9 6 -0.000170986 -0.000207903 0.000013126 10 1 -0.000002783 -0.000012100 0.000002269 11 6 0.001460974 0.000103415 -0.000260518 12 1 -0.000042073 0.000006012 0.000025905 13 1 -0.000033646 0.000014796 0.000004834 14 6 0.026117267 0.000109390 -0.006244519 15 1 0.000020874 -0.000003808 -0.000015736 16 1 -0.000019091 0.000003632 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.026117267 RMS 0.005479525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025036015 RMS 0.002769753 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071658 RMS(Int)= 0.00014033 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450327 0.008428 0.311291 2 1 0 1.810182 0.000904 1.325296 3 6 0 1.123095 1.205000 -0.252331 4 1 0 1.383249 2.129180 0.228256 5 1 0 0.899512 1.273826 -1.298368 6 6 0 1.068827 -1.213680 -0.253080 7 1 0 1.374362 -2.130749 0.215686 8 1 0 0.928904 -1.276288 -1.315637 9 6 0 -1.449914 0.008974 -0.311441 10 1 0 -1.808703 0.001579 -1.325834 11 6 0 -1.122807 1.205391 0.252479 12 1 0 -1.381749 2.129642 -0.228588 13 1 0 -0.900473 1.274069 1.298779 14 6 0 -1.069603 -1.213347 0.253172 15 1 0 -1.375268 -2.130231 -0.215827 16 1 0 -0.929577 -1.276078 1.315693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.362548 2.100201 0.000000 4 H 2.123437 2.432145 1.073663 0.000000 5 H 2.120291 3.055039 1.071877 1.815547 0.000000 6 C 1.399145 2.125110 2.419290 3.391941 2.703513 7 H 2.142659 2.442359 3.377780 4.259957 3.756191 8 H 2.137586 3.063070 2.706497 3.766597 2.550343 9 C 2.966343 3.647903 2.838018 3.579575 2.844938 10 H 3.647122 4.486069 3.346053 4.138893 2.992289 11 C 2.838520 3.347260 2.301936 2.671009 2.549427 12 H 3.579340 4.139385 2.670164 2.802485 2.661015 13 H 2.846619 2.994879 2.550596 2.663197 3.159923 14 C 2.801100 3.304091 3.303311 4.146033 3.531391 15 H 3.582694 4.130846 4.167363 5.094036 4.234869 16 H 2.884913 3.022756 3.581607 4.257636 4.084224 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.073557 1.809277 0.000000 9 C 2.800419 3.582291 2.884282 0.000000 10 H 3.302701 4.129771 3.021182 1.076001 0.000000 11 C 3.303143 4.167377 3.581513 1.362504 2.100164 12 H 4.145327 5.093570 4.256895 2.123380 2.432055 13 H 3.532040 4.235652 4.084864 2.120178 3.054948 14 C 2.197538 2.610746 2.541487 1.399105 2.124988 15 H 2.610565 2.783284 2.692212 2.142641 2.442251 16 H 2.541370 2.692325 3.221466 2.137679 3.063157 11 12 13 14 15 11 C 0.000000 12 H 1.073647 0.000000 13 H 1.071864 1.815621 0.000000 14 C 2.419323 3.391918 2.703542 0.000000 15 H 3.377783 4.259897 3.756157 1.074275 0.000000 16 H 2.706557 3.766722 2.550370 1.073542 1.809356 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 1.450327 -0.008417 -0.311291 2 1 0 1.810182 -0.000893 -1.325296 3 6 0 1.123096 -1.204990 0.252331 4 1 0 1.383251 -2.129169 -0.228256 5 1 0 0.899513 -1.273816 1.298368 6 6 0 1.068826 1.213691 0.253080 7 1 0 1.374360 2.130759 -0.215686 8 1 0 0.928903 1.276299 1.315637 9 6 0 -1.449914 -0.008966 0.311441 10 1 0 -1.808703 -0.001570 1.325834 11 6 0 -1.122806 -1.205382 -0.252479 12 1 0 -1.381748 -2.129634 0.228588 13 1 0 -0.900472 -1.274060 -1.298779 14 6 0 -1.069604 1.213356 -0.253172 15 1 0 -1.375269 2.130239 0.215827 16 1 0 -0.929578 1.276087 -1.315693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506595 3.5633412 2.2881730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5388662978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724474. 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(RHF) = -231.614173494 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0023 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 0.000078507 0.000317368 -0.000012302 2 1 -0.000003721 0.000000118 0.000003383 3 6 -0.001122139 -0.000142037 0.000353257 4 1 -0.000031245 -0.000002592 0.000015396 5 1 -0.000004754 -0.000014155 0.000021678 6 6 -0.026398060 -0.000154434 0.006123020 7 1 0.000033300 0.000002414 -0.000012670 8 1 0.000069637 -0.000020136 -0.000008491 9 6 -0.000166276 0.000297520 0.000006331 10 1 -0.000005591 0.000002679 0.000002740 11 6 0.001150690 -0.000138141 -0.000364236 12 1 0.000000125 0.000005241 0.000001791 13 1 0.000051644 0.000002612 -0.000015997 14 6 0.026496060 -0.000136794 -0.006152781 15 1 -0.000039878 -0.000005827 0.000016980 16 1 -0.000108297 -0.000013835 0.000021901 ------------------------------------------------------------------- Cartesian Forces: Max 0.026496060 RMS 0.005547932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025134995 RMS 0.002780549 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04348 0.00777 0.01517 0.01767 0.02370 Eigenvalues --- 0.02409 0.03551 0.04727 0.05943 0.06013 Eigenvalues --- 0.06175 0.06330 0.06643 0.07007 0.07379 Eigenvalues --- 0.07881 0.07917 0.08083 0.08204 0.08246 Eigenvalues --- 0.08872 0.09396 0.11118 0.13769 0.15289 Eigenvalues --- 0.15563 0.16891 0.22047 0.36482 0.36483 Eigenvalues --- 0.36693 0.36695 0.36771 0.36773 0.36785 Eigenvalues --- 0.36787 0.36994 0.36996 0.43222 0.45474 Eigenvalues --- 0.50693 0.51753 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A12 A19 1 0.68139 -0.55337 -0.11382 -0.11380 0.11277 A6 D41 D10 R3 R12 1 0.11268 0.09246 0.09234 -0.09193 -0.09193 RFO step: Lambda0=6.243326911D-03 Lambda=-9.33253723D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.02376577 RMS(Int)= 0.00885237 Iteration 2 RMS(Cart)= 0.01235205 RMS(Int)= 0.00026194 Iteration 3 RMS(Cart)= 0.00003095 RMS(Int)= 0.00026133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00011 0.00011 2.03344 R2 2.57485 -0.00006 0.00000 0.01543 0.01541 2.59026 R3 2.64398 0.00013 0.00000 -0.01568 -0.01566 2.62832 R4 2.02893 0.00000 0.00000 0.00033 0.00033 2.02926 R5 2.02555 -0.00002 0.00000 -0.00004 -0.00004 2.02551 R6 4.35037 -0.00314 0.00000 -0.28595 -0.28595 4.06443 R7 2.03012 0.00000 0.00000 0.00024 0.00024 2.03036 R8 2.02873 -0.00001 0.00000 -0.00039 -0.00039 2.02834 R9 4.15740 -0.02518 0.00000 -0.04358 -0.04358 4.11381 R10 2.03335 0.00000 0.00000 0.00011 0.00011 2.03346 R11 2.57477 -0.00004 0.00000 0.01546 0.01544 2.59020 R12 2.64391 0.00013 0.00000 -0.01567 -0.01565 2.62826 R13 2.02890 0.00000 0.00000 0.00034 0.00034 2.02924 R14 2.02553 0.00000 0.00000 -0.00002 -0.00002 2.02551 R15 2.03009 0.00000 0.00000 0.00024 0.00024 2.03033 R16 2.02870 0.00000 0.00000 -0.00038 -0.00038 2.02832 A1 2.06718 0.00018 0.00000 0.00289 0.00280 2.06999 A2 2.05471 -0.00022 0.00000 0.00188 0.00182 2.05653 A3 2.13498 0.00004 0.00000 -0.01122 -0.01148 2.12350 A4 2.10896 0.00009 0.00000 -0.00707 -0.00758 2.10138 A5 2.10612 0.00024 0.00000 -0.00723 -0.00859 2.09753 A6 1.71548 -0.00223 0.00000 0.03649 0.03663 1.75211 A7 2.01763 -0.00010 0.00000 -0.00727 -0.00776 2.00988 A8 1.70906 0.00141 0.00000 -0.00144 -0.00141 1.70765 A9 1.58123 0.00026 0.00000 0.02807 0.02815 1.60938 A10 2.08530 -0.00016 0.00000 -0.00004 -0.00002 2.08528 A11 2.07805 -0.00039 0.00000 0.00269 0.00260 2.08065 A12 1.74349 0.00223 0.00000 -0.00847 -0.00833 1.73517 A13 2.00328 0.00019 0.00000 0.00092 0.00094 2.00422 A14 1.74836 -0.00138 0.00000 0.00748 0.00743 1.75578 A15 1.67221 -0.00023 0.00000 -0.00582 -0.00586 1.66635 A16 2.06718 0.00019 0.00000 0.00290 0.00281 2.06999 A17 2.05456 -0.00019 0.00000 0.00192 0.00185 2.05641 A18 2.13514 0.00000 0.00000 -0.01128 -0.01154 2.12360 A19 1.71505 -0.00222 0.00000 0.03662 0.03676 1.75181 A20 1.70815 0.00145 0.00000 -0.00120 -0.00117 1.70698 A21 1.58245 0.00021 0.00000 0.02768 0.02776 1.61020 A22 2.10895 0.00008 0.00000 -0.00706 -0.00758 2.10137 A23 2.10602 0.00026 0.00000 -0.00718 -0.00854 2.09748 A24 2.01780 -0.00011 0.00000 -0.00732 -0.00780 2.01001 A25 1.74289 0.00228 0.00000 -0.00828 -0.00814 1.73475 A26 1.74816 -0.00139 0.00000 0.00752 0.00746 1.75563 A27 1.67209 -0.00023 0.00000 -0.00575 -0.00579 1.66630 A28 2.08536 -0.00016 0.00000 -0.00004 -0.00002 2.08533 A29 2.07828 -0.00041 0.00000 0.00257 0.00248 2.08077 A30 2.00347 0.00019 0.00000 0.00088 0.00090 2.00437 D1 0.19317 -0.00062 0.00000 0.03885 0.03872 0.23189 D2 2.98409 0.00012 0.00000 -0.03507 -0.03488 2.94921 D3 -1.62946 -0.00089 0.00000 0.01887 0.01885 -1.61061 D4 3.08463 -0.00066 0.00000 0.00908 0.00899 3.09363 D5 -0.40764 0.00008 0.00000 -0.06484 -0.06460 -0.47224 D6 1.26200 -0.00092 0.00000 -0.01090 -0.01087 1.25113 D7 -0.27696 -0.00061 0.00000 0.00281 0.00281 -0.27415 D8 -2.89288 0.00008 0.00000 -0.00490 -0.00486 -2.89774 D9 1.60331 -0.00088 0.00000 0.00631 0.00634 1.60966 D10 3.11307 -0.00062 0.00000 0.03222 0.03217 -3.13795 D11 0.49715 0.00006 0.00000 0.02451 0.02449 0.52164 D12 -1.28984 -0.00090 0.00000 0.03572 0.03570 -1.25414 D13 -0.95849 -0.00024 0.00000 -0.00136 -0.00173 -0.96022 D14 -3.10321 -0.00013 0.00000 -0.00315 -0.00339 -3.10660 D15 1.15578 -0.00017 0.00000 -0.00006 0.00004 1.15583 D16 -3.10357 -0.00012 0.00000 -0.00309 -0.00332 -3.10689 D17 1.03489 -0.00001 0.00000 -0.00488 -0.00498 1.02991 D18 -0.98930 -0.00005 0.00000 -0.00180 -0.00155 -0.99085 D19 1.15572 -0.00017 0.00000 -0.00011 0.00001 1.15573 D20 -0.98900 -0.00006 0.00000 -0.00190 -0.00165 -0.99065 D21 -3.01319 -0.00010 0.00000 0.00119 0.00178 -3.01141 D22 0.96101 -0.00018 0.00000 0.00381 0.00379 0.96481 D23 3.10064 -0.00006 0.00000 0.00350 0.00350 3.10414 D24 -1.14901 -0.00020 0.00000 0.00450 0.00447 -1.14455 D25 3.10084 -0.00007 0.00000 0.00343 0.00342 3.10427 D26 -1.04272 0.00005 0.00000 0.00312 0.00312 -1.03959 D27 0.99081 -0.00009 0.00000 0.00412 0.00410 0.99491 D28 -1.14894 -0.00021 0.00000 0.00444 0.00441 -1.14453 D29 0.99069 -0.00009 0.00000 0.00413 0.00411 0.99480 D30 3.02422 -0.00023 0.00000 0.00513 0.00508 3.02930 D31 -1.62849 -0.00092 0.00000 0.01865 0.01864 -1.60984 D32 0.19276 -0.00060 0.00000 0.03900 0.03887 0.23163 D33 2.98392 0.00014 0.00000 -0.03491 -0.03472 2.94920 D34 1.26296 -0.00096 0.00000 -0.01119 -0.01116 1.25181 D35 3.08421 -0.00065 0.00000 0.00916 0.00908 3.09328 D36 -0.40782 0.00009 0.00000 -0.06475 -0.06452 -0.47234 D37 1.60245 -0.00087 0.00000 0.00650 0.00653 1.60898 D38 -0.27723 -0.00062 0.00000 0.00283 0.00283 -0.27440 D39 -2.89418 0.00011 0.00000 -0.00456 -0.00452 -2.89871 D40 -1.29071 -0.00088 0.00000 0.03598 0.03595 -1.25476 D41 3.11280 -0.00063 0.00000 0.03231 0.03226 -3.13813 D42 0.49584 0.00010 0.00000 0.02492 0.02490 0.52074 Item Value Threshold Converged? Maximum Force 0.025177 0.000450 NO RMS Force 0.002786 0.000300 NO Maximum Displacement 0.142219 0.001800 NO RMS Displacement 0.035369 0.001200 NO Predicted change in Energy=-1.427391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427418 0.005475 0.315091 2 1 0 1.790092 -0.002027 1.328153 3 6 0 1.048988 1.201391 -0.237550 4 1 0 1.307774 2.127228 0.240971 5 1 0 0.853173 1.271108 -1.289057 6 6 0 1.058653 -1.209982 -0.251594 7 1 0 1.372011 -2.126669 0.213020 8 1 0 0.911684 -1.269905 -1.313144 9 6 0 -1.427130 0.006005 -0.315221 10 1 0 -1.788995 -0.001377 -1.328582 11 6 0 -1.048655 1.201753 0.237680 12 1 0 -1.306464 2.127665 -0.241195 13 1 0 -0.853681 1.271369 1.289351 14 6 0 -1.059324 -1.209631 0.251623 15 1 0 -1.372854 -2.126160 -0.213155 16 1 0 -0.912323 -1.269624 1.313154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076051 0.000000 3 C 1.370706 2.109236 0.000000 4 H 2.126416 2.438919 1.073837 0.000000 5 H 2.122469 3.057529 1.071854 1.811240 0.000000 6 C 1.390848 2.118906 2.411434 3.382552 2.697102 7 H 2.135306 2.435656 3.373921 4.254475 3.751043 8 H 2.131601 3.058687 2.698714 3.756684 2.541801 9 C 2.923309 3.612654 2.750662 3.505516 2.783636 10 H 3.612066 4.457366 3.269732 4.072399 2.932888 11 C 2.751001 3.270581 2.150802 2.531654 2.439813 12 H 3.505318 4.072727 2.531037 2.658331 2.548674 13 H 2.784795 2.934720 2.440588 2.550193 3.092174 14 C 2.768465 3.276645 3.239953 4.091197 3.490760 15 H 3.558712 4.109963 4.115642 5.048099 4.201689 16 H 2.845417 2.984975 3.515301 4.197263 4.042747 6 7 8 9 10 6 C 0.000000 7 H 1.074419 0.000000 8 H 1.073349 1.809730 0.000000 9 C 2.767994 3.558445 2.844969 0.000000 10 H 3.275627 4.109181 2.983801 1.076058 0.000000 11 C 3.239846 4.115656 3.515263 1.370677 2.109218 12 H 4.090694 5.047762 4.196753 2.126378 2.438866 13 H 3.491223 4.202245 4.043212 2.122414 3.057493 14 C 2.176937 2.598816 2.517340 1.390814 2.118808 15 H 2.598669 2.777752 2.676240 2.135296 2.435581 16 H 2.517288 2.676379 3.197568 2.131634 3.058721 11 12 13 14 15 11 C 0.000000 12 H 1.073826 0.000000 13 H 1.071854 1.811305 0.000000 14 C 2.411447 3.382527 2.697133 0.000000 15 H 3.373923 4.254436 3.751035 1.074404 0.000000 16 H 2.698691 3.756717 2.541782 1.073339 1.809795 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 1.430697 -0.006081 -0.299846 2 1 0 1.804162 0.001412 -1.308981 3 6 0 1.046402 -1.201994 0.248739 4 1 0 1.310289 -2.127835 -0.226981 5 1 0 0.839378 -1.271700 1.298098 6 6 0 1.055894 1.209380 0.262856 7 1 0 1.374184 2.126064 -0.198399 8 1 0 0.897604 1.269314 1.322776 9 6 0 -1.430415 -0.006630 0.299966 10 1 0 -1.803074 0.000760 1.309408 11 6 0 -1.046049 -1.202381 -0.248850 12 1 0 -1.308946 -2.128291 0.227258 13 1 0 -0.839863 -1.272009 -1.298379 14 6 0 -1.056593 1.209002 -0.262935 15 1 0 -1.375073 2.125534 0.198459 16 1 0 -0.898271 1.268984 -1.322838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5788813 3.7464401 2.3663451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8283246939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000005 0.004758 -0.000003 Ang= 0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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(RHF) = -231.615839442 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0019 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 0.002374667 -0.009823024 0.000320954 2 1 -0.000143672 0.000464226 -0.000048110 3 6 -0.009456252 0.005944739 -0.001125341 4 1 0.001626169 0.000254684 -0.000537756 5 1 0.002737323 0.000140929 -0.001040893 6 6 -0.011134769 0.003697706 0.005310818 7 1 -0.000954410 -0.000373318 0.000153083 8 1 -0.001010869 -0.000317654 0.000221612 9 6 -0.002439048 -0.009830971 -0.000327233 10 1 0.000131935 0.000468961 0.000055080 11 6 0.009484509 0.005947474 0.001120316 12 1 -0.001656192 0.000261515 0.000551990 13 1 -0.002701741 0.000150922 0.001034082 14 6 0.011208469 0.003711173 -0.005326299 15 1 0.000950065 -0.000379455 -0.000149767 16 1 0.000983816 -0.000317906 -0.000212535 ------------------------------------------------------------------- Cartesian Forces: Max 0.011208469 RMS 0.004131160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013745956 RMS 0.002044420 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05587 0.00796 0.01593 0.01905 0.02378 Eigenvalues --- 0.02426 0.03562 0.04677 0.06010 0.06011 Eigenvalues --- 0.06123 0.06299 0.06780 0.07130 0.07268 Eigenvalues --- 0.07848 0.07902 0.08066 0.08153 0.08430 Eigenvalues --- 0.08983 0.09297 0.11198 0.13942 0.15138 Eigenvalues --- 0.15452 0.16901 0.22056 0.36482 0.36483 Eigenvalues --- 0.36693 0.36695 0.36771 0.36773 0.36785 Eigenvalues --- 0.36787 0.36994 0.36996 0.43128 0.45332 Eigenvalues --- 0.50676 0.51608 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 D41 1 -0.61094 0.59364 -0.11265 -0.11249 -0.10326 D10 A12 A25 R3 R12 1 -0.10311 0.10279 0.10267 0.10113 0.10109 RFO step: Lambda0=2.999733805D-04 Lambda=-6.20936371D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.03289720 RMS(Int)= 0.00071809 Iteration 2 RMS(Cart)= 0.00060782 RMS(Int)= 0.00046894 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00046894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 -0.00010 0.00000 -0.00028 -0.00028 2.03316 R2 2.59026 0.00694 0.00000 0.02269 0.02261 2.61287 R3 2.62832 -0.00331 0.00000 -0.00897 -0.00889 2.61943 R4 2.02926 0.00037 0.00000 0.00206 0.00206 2.03132 R5 2.02551 0.00053 0.00000 0.00208 0.00208 2.02759 R6 4.06443 -0.00255 0.00000 -0.20321 -0.20333 3.86110 R7 2.03036 0.00011 0.00000 0.00116 0.00116 2.03151 R8 2.02834 -0.00006 0.00000 0.00018 0.00018 2.02852 R9 4.11381 -0.01375 0.00000 -0.19483 -0.19471 3.91910 R10 2.03346 -0.00010 0.00000 -0.00028 -0.00028 2.03317 R11 2.59020 0.00695 0.00000 0.02271 0.02263 2.61284 R12 2.62826 -0.00330 0.00000 -0.00892 -0.00885 2.61941 R13 2.02924 0.00038 0.00000 0.00208 0.00208 2.03131 R14 2.02551 0.00053 0.00000 0.00207 0.00207 2.02758 R15 2.03033 0.00011 0.00000 0.00117 0.00117 2.03150 R16 2.02832 -0.00006 0.00000 0.00020 0.00020 2.02851 A1 2.06999 -0.00055 0.00000 -0.00460 -0.00465 2.06533 A2 2.05653 0.00032 0.00000 0.00494 0.00485 2.06138 A3 2.12350 0.00018 0.00000 -0.01052 -0.01120 2.11230 A4 2.10138 0.00010 0.00000 -0.01094 -0.01192 2.08945 A5 2.09753 -0.00056 0.00000 -0.01420 -0.01597 2.08156 A6 1.75211 -0.00192 0.00000 0.01730 0.01735 1.76946 A7 2.00988 -0.00034 0.00000 -0.01247 -0.01442 1.99545 A8 1.70765 0.00154 0.00000 0.02609 0.02619 1.73384 A9 1.60938 0.00247 0.00000 0.04961 0.04985 1.65923 A10 2.08528 0.00004 0.00000 -0.00041 -0.00041 2.08487 A11 2.08065 0.00017 0.00000 -0.00037 -0.00053 2.08012 A12 1.73517 0.00189 0.00000 0.02062 0.02093 1.75610 A13 2.00422 0.00009 0.00000 -0.00611 -0.00611 1.99811 A14 1.75578 -0.00126 0.00000 -0.00529 -0.00545 1.75033 A15 1.66635 -0.00134 0.00000 -0.00239 -0.00252 1.66383 A16 2.06999 -0.00055 0.00000 -0.00462 -0.00467 2.06532 A17 2.05641 0.00035 0.00000 0.00503 0.00493 2.06135 A18 2.12360 0.00015 0.00000 -0.01060 -0.01128 2.11232 A19 1.75181 -0.00191 0.00000 0.01749 0.01755 1.76935 A20 1.70698 0.00157 0.00000 0.02650 0.02660 1.73358 A21 1.61020 0.00243 0.00000 0.04905 0.04929 1.65949 A22 2.10137 0.00009 0.00000 -0.01092 -0.01192 2.08945 A23 2.09748 -0.00055 0.00000 -0.01416 -0.01592 2.08156 A24 2.01001 -0.00034 0.00000 -0.01253 -0.01448 1.99552 A25 1.73475 0.00193 0.00000 0.02091 0.02122 1.75597 A26 1.75563 -0.00126 0.00000 -0.00522 -0.00539 1.75024 A27 1.66630 -0.00134 0.00000 -0.00233 -0.00247 1.66383 A28 2.08533 0.00004 0.00000 -0.00042 -0.00043 2.08490 A29 2.08077 0.00016 0.00000 -0.00048 -0.00064 2.08013 A30 2.00437 0.00009 0.00000 -0.00619 -0.00619 1.99818 D1 0.23189 0.00091 0.00000 0.05058 0.05014 0.28203 D2 2.94921 -0.00133 0.00000 -0.05436 -0.05393 2.89528 D3 -1.61061 0.00027 0.00000 0.01140 0.01131 -1.59930 D4 3.09363 0.00075 0.00000 0.00941 0.00916 3.10279 D5 -0.47224 -0.00149 0.00000 -0.09552 -0.09490 -0.56714 D6 1.25113 0.00012 0.00000 -0.02976 -0.02967 1.22146 D7 -0.27415 0.00020 0.00000 -0.01334 -0.01343 -0.28759 D8 -2.89774 -0.00046 0.00000 0.00307 0.00309 -2.89465 D9 1.60966 -0.00007 0.00000 -0.00650 -0.00651 1.60315 D10 -3.13795 0.00049 0.00000 0.02896 0.02891 -3.10905 D11 0.52164 -0.00017 0.00000 0.04537 0.04543 0.56707 D12 -1.25414 0.00021 0.00000 0.03580 0.03583 -1.21832 D13 -0.96022 0.00029 0.00000 0.00021 0.00020 -0.96002 D14 -3.10660 0.00025 0.00000 -0.00134 -0.00117 -3.10776 D15 1.15583 0.00001 0.00000 0.00007 0.00004 1.15587 D16 -3.10689 0.00025 0.00000 -0.00119 -0.00100 -3.10789 D17 1.02991 0.00021 0.00000 -0.00273 -0.00237 1.02755 D18 -0.99085 -0.00003 0.00000 -0.00133 -0.00116 -0.99200 D19 1.15573 0.00000 0.00000 0.00011 0.00009 1.15582 D20 -0.99065 -0.00004 0.00000 -0.00144 -0.00127 -0.99192 D21 -3.01141 -0.00028 0.00000 -0.00003 -0.00006 -3.01147 D22 0.96481 -0.00002 0.00000 -0.00259 -0.00272 0.96208 D23 3.10414 0.00025 0.00000 0.00215 0.00210 3.10624 D24 -1.14455 -0.00025 0.00000 -0.00592 -0.00600 -1.15055 D25 3.10427 0.00024 0.00000 0.00206 0.00200 3.10627 D26 -1.03959 0.00052 0.00000 0.00681 0.00683 -1.03276 D27 0.99491 0.00001 0.00000 -0.00126 -0.00127 0.99364 D28 -1.14453 -0.00026 0.00000 -0.00596 -0.00604 -1.15057 D29 0.99480 0.00001 0.00000 -0.00121 -0.00122 0.99359 D30 3.02930 -0.00049 0.00000 -0.00928 -0.00931 3.01999 D31 -1.60984 0.00025 0.00000 0.01100 0.01091 -1.59894 D32 0.23163 0.00092 0.00000 0.05080 0.05036 0.28199 D33 2.94920 -0.00132 0.00000 -0.05422 -0.05379 2.89540 D34 1.25181 0.00009 0.00000 -0.03020 -0.03011 1.22170 D35 3.09328 0.00076 0.00000 0.00960 0.00934 3.10263 D36 -0.47234 -0.00148 0.00000 -0.09542 -0.09481 -0.56715 D37 1.60898 -0.00006 0.00000 -0.00616 -0.00618 1.60280 D38 -0.27440 0.00019 0.00000 -0.01327 -0.01336 -0.28776 D39 -2.89871 -0.00043 0.00000 0.00361 0.00363 -2.89507 D40 -1.25476 0.00023 0.00000 0.03619 0.03622 -1.21854 D41 -3.13813 0.00048 0.00000 0.02909 0.02903 -3.10910 D42 0.52074 -0.00014 0.00000 0.04596 0.04603 0.56677 Item Value Threshold Converged? Maximum Force 0.013746 0.000450 NO RMS Force 0.002044 0.000300 NO Maximum Displacement 0.106792 0.001800 NO RMS Displacement 0.033084 0.001200 NO Predicted change in Energy=-3.174385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402546 0.000805 0.316715 2 1 0 1.768272 -0.001473 1.328550 3 6 0 0.995300 1.203194 -0.231183 4 1 0 1.283391 2.126892 0.237066 5 1 0 0.846251 1.272724 -1.291456 6 6 0 1.008981 -1.206919 -0.238176 7 1 0 1.315590 -2.126819 0.226008 8 1 0 0.861010 -1.271845 -1.299388 9 6 0 -1.402437 0.001339 -0.316801 10 1 0 -1.767792 -0.000776 -1.328773 11 6 0 -0.994891 1.203547 0.231229 12 1 0 -1.282399 2.127356 -0.237151 13 1 0 -0.846094 1.272988 1.291540 14 6 0 -1.009482 -1.206551 0.238133 15 1 0 -1.316342 -2.126326 -0.226113 16 1 0 -0.861537 -1.271516 1.299345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075904 0.000000 3 C 1.382672 2.116949 0.000000 4 H 2.130913 2.440570 1.074928 0.000000 5 H 2.124489 3.055835 1.072953 1.804736 0.000000 6 C 1.386143 2.117605 2.410162 3.378676 2.698983 7 H 2.131331 2.436721 3.376477 4.253847 3.752314 8 H 2.127131 3.056636 2.699058 3.753733 2.544624 9 C 2.875635 3.572195 2.683454 3.469642 2.760972 10 H 3.571930 4.423247 3.207636 4.035907 2.907992 11 C 2.683580 3.207999 2.043204 2.458286 2.390221 12 H 3.469570 4.036077 2.458052 2.609245 2.524500 13 H 2.761362 2.908699 2.390457 2.525030 3.088025 14 C 2.698474 3.218250 3.169587 4.045876 3.454011 15 H 3.494525 4.055468 4.053322 5.006297 4.167170 16 H 2.776767 2.920574 3.451746 4.156721 4.012723 6 7 8 9 10 6 C 0.000000 7 H 1.075031 0.000000 8 H 1.073444 1.806781 0.000000 9 C 2.698334 3.494477 2.776629 0.000000 10 H 3.217865 4.055200 2.920117 1.075908 0.000000 11 C 3.169573 4.053355 3.451771 1.382654 2.116926 12 H 4.045715 5.006202 4.156575 2.130892 2.440531 13 H 3.454168 4.167364 4.012890 2.124469 3.055821 14 C 2.073901 2.500599 2.422184 1.386133 2.117576 15 H 2.500517 2.670483 2.573503 2.131337 2.436726 16 H 2.422186 2.573611 3.117785 2.127125 3.056646 11 12 13 14 15 11 C 0.000000 12 H 1.074924 0.000000 13 H 1.072950 1.804771 0.000000 14 C 2.410152 3.378656 2.698977 0.000000 15 H 3.376470 4.253832 3.752298 1.075023 0.000000 16 H 2.698998 3.753701 2.544563 1.073442 1.806813 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 1.409438 -0.001596 -0.284453 2 1 0 1.798295 0.000612 -1.287626 3 6 0 0.989536 -1.203915 0.253964 4 1 0 1.288159 -2.127663 -0.207539 5 1 0 0.816176 -1.273407 1.310536 6 6 0 1.003424 1.206196 0.261244 7 1 0 1.320748 2.126042 -0.195788 8 1 0 0.831139 1.271159 1.318779 9 6 0 -1.409350 -0.001692 0.284503 10 1 0 -1.797840 0.000493 1.287822 11 6 0 -0.989515 -1.203970 -0.254013 12 1 0 -1.287840 -2.127728 0.207652 13 1 0 -0.816427 -1.273448 -1.310629 14 6 0 -1.003573 1.206131 -0.261276 15 1 0 -1.320869 2.125959 0.195794 16 1 0 -0.831296 1.271058 -1.318813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923264 3.9775713 2.4540446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3397137137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.005776 0.000082 Ang= 0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724605. 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(RHF) = -231.618887016 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0016 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 0.004447600 -0.005616481 0.000800476 2 1 -0.000161106 0.000148320 0.000072931 3 6 -0.006967874 0.003726257 -0.000901050 4 1 0.001538769 0.000001633 -0.000267849 5 1 0.001979720 0.000285897 -0.000895017 6 6 -0.002482055 0.002060381 0.001464450 7 1 -0.000069176 -0.000208034 -0.000038721 8 1 0.000492233 -0.000402326 -0.000132010 9 6 -0.004466096 -0.005624190 -0.000807328 10 1 0.000152663 0.000148468 -0.000068515 11 6 0.006984723 0.003733377 0.000895823 12 1 -0.001551518 0.000004496 0.000275898 13 1 -0.001969230 0.000290436 0.000894458 14 6 0.002507142 0.002068113 -0.001467444 15 1 0.000065781 -0.000211085 0.000039925 16 1 -0.000501575 -0.000405261 0.000133974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006984723 RMS 0.002379530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004960722 RMS 0.000938035 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05800 0.00821 0.01582 0.02086 0.02389 Eigenvalues --- 0.02464 0.03554 0.04603 0.05990 0.06178 Eigenvalues --- 0.06210 0.06254 0.06960 0.07137 0.07245 Eigenvalues --- 0.07822 0.07937 0.08075 0.08239 0.08434 Eigenvalues --- 0.09129 0.09334 0.11368 0.14237 0.14929 Eigenvalues --- 0.15274 0.16943 0.22067 0.36482 0.36483 Eigenvalues --- 0.36693 0.36696 0.36771 0.36773 0.36785 Eigenvalues --- 0.36787 0.36994 0.36997 0.43026 0.45250 Eigenvalues --- 0.50641 0.51564 Eigenvectors required to have negative eigenvalues: R6 R9 D5 D36 A19 1 0.62275 -0.56823 0.12067 0.12047 -0.11613 A6 D32 D1 D41 D10 1 -0.11595 -0.10831 -0.10809 -0.10758 -0.10742 RFO step: Lambda0=4.375817888D-05 Lambda=-8.89421074D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01482090 RMS(Int)= 0.00026257 Iteration 2 RMS(Cart)= 0.00021744 RMS(Int)= 0.00017831 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00001 0.00000 0.00007 0.00007 2.03324 R2 2.61287 0.00495 0.00000 0.01076 0.01075 2.62362 R3 2.61943 -0.00112 0.00000 0.00285 0.00287 2.62230 R4 2.03132 0.00030 0.00000 0.00146 0.00146 2.03278 R5 2.02759 0.00063 0.00000 0.00250 0.00250 2.03008 R6 3.86110 0.00001 0.00000 -0.02535 -0.02539 3.83570 R7 2.03151 0.00014 0.00000 0.00095 0.00095 2.03246 R8 2.02852 0.00009 0.00000 0.00075 0.00075 2.02926 R9 3.91910 -0.00123 0.00000 -0.10830 -0.10825 3.81086 R10 2.03317 0.00001 0.00000 0.00007 0.00007 2.03324 R11 2.61284 0.00496 0.00000 0.01079 0.01078 2.62362 R12 2.61941 -0.00112 0.00000 0.00287 0.00288 2.62229 R13 2.03131 0.00030 0.00000 0.00146 0.00146 2.03278 R14 2.02758 0.00063 0.00000 0.00250 0.00250 2.03008 R15 2.03150 0.00014 0.00000 0.00096 0.00096 2.03246 R16 2.02851 0.00009 0.00000 0.00075 0.00075 2.02926 A1 2.06533 -0.00010 0.00000 -0.00233 -0.00237 2.06297 A2 2.06138 0.00037 0.00000 0.00229 0.00223 2.06361 A3 2.11230 -0.00043 0.00000 -0.00877 -0.00914 2.10316 A4 2.08945 -0.00043 0.00000 -0.01166 -0.01194 2.07751 A5 2.08156 -0.00033 0.00000 -0.00667 -0.00711 2.07446 A6 1.76946 -0.00034 0.00000 0.00477 0.00484 1.77431 A7 1.99545 -0.00022 0.00000 -0.00749 -0.00819 1.98726 A8 1.73384 0.00091 0.00000 0.02284 0.02288 1.75672 A9 1.65923 0.00145 0.00000 0.02436 0.02438 1.68362 A10 2.08487 -0.00032 0.00000 -0.00559 -0.00574 2.07912 A11 2.08012 0.00020 0.00000 -0.00402 -0.00450 2.07562 A12 1.75610 0.00087 0.00000 0.02382 0.02394 1.78004 A13 1.99811 -0.00012 0.00000 -0.00920 -0.00933 1.98878 A14 1.75033 -0.00012 0.00000 -0.00070 -0.00073 1.74959 A15 1.66383 -0.00031 0.00000 0.01292 0.01289 1.67672 A16 2.06532 -0.00009 0.00000 -0.00232 -0.00236 2.06296 A17 2.06135 0.00038 0.00000 0.00232 0.00226 2.06360 A18 2.11232 -0.00043 0.00000 -0.00880 -0.00917 2.10315 A19 1.76935 -0.00034 0.00000 0.00486 0.00493 1.77429 A20 1.73358 0.00093 0.00000 0.02306 0.02310 1.75667 A21 1.65949 0.00143 0.00000 0.02414 0.02416 1.68366 A22 2.08945 -0.00044 0.00000 -0.01165 -0.01194 2.07751 A23 2.08156 -0.00032 0.00000 -0.00666 -0.00710 2.07445 A24 1.99552 -0.00022 0.00000 -0.00755 -0.00825 1.98727 A25 1.75597 0.00088 0.00000 0.02395 0.02406 1.78003 A26 1.75024 -0.00012 0.00000 -0.00064 -0.00067 1.74957 A27 1.66383 -0.00031 0.00000 0.01294 0.01291 1.67675 A28 2.08490 -0.00033 0.00000 -0.00561 -0.00576 2.07914 A29 2.08013 0.00020 0.00000 -0.00404 -0.00453 2.07560 A30 1.99818 -0.00012 0.00000 -0.00926 -0.00939 1.98879 D1 0.28203 0.00115 0.00000 0.03066 0.03048 0.31251 D2 2.89528 -0.00097 0.00000 -0.02553 -0.02542 2.86987 D3 -1.59930 0.00044 0.00000 0.00429 0.00427 -1.59503 D4 3.10279 0.00070 0.00000 0.00006 -0.00003 3.10275 D5 -0.56714 -0.00143 0.00000 -0.05613 -0.05593 -0.62308 D6 1.22146 -0.00002 0.00000 -0.02631 -0.02625 1.19521 D7 -0.28759 -0.00019 0.00000 -0.02193 -0.02191 -0.30950 D8 -2.89465 0.00034 0.00000 0.01939 0.01933 -2.87533 D9 1.60315 0.00011 0.00000 -0.00928 -0.00931 1.59384 D10 -3.10905 0.00035 0.00000 0.00942 0.00944 -3.09961 D11 0.56707 0.00088 0.00000 0.05074 0.05067 0.61774 D12 -1.21832 0.00065 0.00000 0.02207 0.02204 -1.19628 D13 -0.96002 -0.00013 0.00000 -0.00091 -0.00079 -0.96081 D14 -3.10776 0.00013 0.00000 0.00198 0.00212 -3.10564 D15 1.15587 -0.00013 0.00000 0.00021 0.00020 1.15607 D16 -3.10789 0.00013 0.00000 0.00209 0.00223 -3.10566 D17 1.02755 0.00039 0.00000 0.00498 0.00514 1.03269 D18 -0.99200 0.00013 0.00000 0.00321 0.00322 -0.98878 D19 1.15582 -0.00013 0.00000 0.00025 0.00024 1.15606 D20 -0.99192 0.00013 0.00000 0.00314 0.00315 -0.98877 D21 -3.01147 -0.00013 0.00000 0.00137 0.00122 -3.01025 D22 0.96208 0.00042 0.00000 -0.00323 -0.00320 0.95889 D23 3.10624 0.00032 0.00000 -0.00139 -0.00134 3.10489 D24 -1.15055 0.00010 0.00000 -0.00788 -0.00797 -1.15852 D25 3.10627 0.00032 0.00000 -0.00143 -0.00138 3.10489 D26 -1.03276 0.00022 0.00000 0.00041 0.00048 -1.03229 D27 0.99364 0.00000 0.00000 -0.00608 -0.00615 0.98749 D28 -1.15057 0.00010 0.00000 -0.00788 -0.00797 -1.15853 D29 0.99359 0.00000 0.00000 -0.00604 -0.00611 0.98748 D30 3.01999 -0.00022 0.00000 -0.01253 -0.01274 3.00725 D31 -1.59894 0.00043 0.00000 0.00403 0.00401 -1.59493 D32 0.28199 0.00116 0.00000 0.03073 0.03055 0.31255 D33 2.89540 -0.00097 0.00000 -0.02558 -0.02547 2.86993 D34 1.22170 -0.00003 0.00000 -0.02651 -0.02645 1.19525 D35 3.10263 0.00070 0.00000 0.00018 0.00010 3.10272 D36 -0.56715 -0.00142 0.00000 -0.05612 -0.05593 -0.62308 D37 1.60280 0.00012 0.00000 -0.00904 -0.00907 1.59373 D38 -0.28776 -0.00019 0.00000 -0.02184 -0.02182 -0.30957 D39 -2.89507 0.00035 0.00000 0.01972 0.01966 -2.87542 D40 -1.21854 0.00066 0.00000 0.02226 0.02223 -1.19632 D41 -3.10910 0.00035 0.00000 0.00945 0.00947 -3.09963 D42 0.56677 0.00089 0.00000 0.05102 0.05095 0.61772 Item Value Threshold Converged? Maximum Force 0.004961 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.054879 0.001800 NO RMS Displacement 0.014834 0.001200 NO Predicted change in Energy=-4.355876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404995 -0.000752 0.314854 2 1 0 1.771734 -0.000203 1.326364 3 6 0 0.988129 1.205136 -0.232506 4 1 0 1.301425 2.124413 0.229996 5 1 0 0.861856 1.275228 -1.297028 6 6 0 0.981683 -1.205019 -0.229341 7 1 0 1.286566 -2.125588 0.235816 8 1 0 0.849943 -1.276670 -1.292658 9 6 0 -1.404946 -0.000219 -0.314921 10 1 0 -1.771588 0.000493 -1.326469 11 6 0 -0.987656 1.205496 0.232491 12 1 0 -1.300567 2.124904 -0.230009 13 1 0 -0.861401 1.275507 1.297019 14 6 0 -0.982098 -1.204652 0.229263 15 1 0 -1.287301 -2.125105 -0.235908 16 1 0 -0.850408 -1.276348 1.292583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075943 0.000000 3 C 1.388361 2.120603 0.000000 4 H 2.129379 2.436638 1.075700 0.000000 5 H 2.126332 3.055616 1.074274 1.801704 0.000000 6 C 1.387660 2.120374 2.410166 3.376143 2.702950 7 H 2.129601 2.437611 3.376702 4.250031 3.754403 8 H 2.126063 3.055871 2.702292 3.753622 2.551930 9 C 2.879650 3.575628 2.680762 3.483596 2.780232 10 H 3.575558 4.426359 3.203741 4.046853 2.925891 11 C 2.680783 3.203827 2.029767 2.466639 2.401039 12 H 3.483583 4.046902 2.466599 2.642342 2.556668 13 H 2.780294 2.926038 2.401075 2.556755 3.114273 14 C 2.674866 3.199675 3.146761 4.036972 3.446670 15 H 3.473423 4.039010 4.033374 4.997697 4.160182 16 H 2.769465 2.916388 3.444398 4.162289 4.018516 6 7 8 9 10 6 C 0.000000 7 H 1.075533 0.000000 8 H 1.073840 1.802092 0.000000 9 C 2.674858 3.473434 2.769444 0.000000 10 H 3.199601 4.038968 2.916283 1.075944 0.000000 11 C 3.146772 4.033389 3.444416 1.388359 2.120598 12 H 4.036961 4.997693 4.162285 2.129378 2.436638 13 H 3.446701 4.160213 4.018549 2.126328 3.055616 14 C 2.016619 2.448469 2.382814 1.387658 2.120370 15 H 2.448446 2.616738 2.530687 2.129607 2.437627 16 H 2.382834 2.530736 3.094295 2.126050 3.055868 11 12 13 14 15 11 C 0.000000 12 H 1.075700 0.000000 13 H 1.074273 1.801709 0.000000 14 C 2.410156 3.376136 2.702935 0.000000 15 H 3.376698 4.250034 3.754387 1.075532 0.000000 16 H 2.702255 3.753591 2.551883 1.073840 1.802096 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 1.412815 0.000345 -0.277596 2 1 0 1.806190 -0.000304 -1.279049 3 6 0 0.981331 -1.205438 0.258551 4 1 0 1.306539 -2.124795 -0.195492 5 1 0 0.826919 -1.275486 1.319360 6 6 0 0.975534 1.204719 0.255199 7 1 0 1.292834 2.125210 -0.201736 8 1 0 0.815722 1.276415 1.314657 9 6 0 -1.412806 0.000477 0.277609 10 1 0 -1.806083 -0.000135 1.279102 11 6 0 -0.981460 -1.205343 -0.258561 12 1 0 -1.306714 -2.124671 0.195505 13 1 0 -0.827099 -1.275399 -1.319375 14 6 0 -0.975425 1.204803 -0.255206 15 1 0 -1.292614 2.125335 0.201720 16 1 0 -0.815629 1.276454 -1.314669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5976656 4.0292251 2.4718546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8139625304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002010 0.000040 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619294145 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0016 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 0.000613810 0.001618361 0.000685103 2 1 -0.000091436 -0.000026291 -0.000024691 3 6 0.000382443 -0.000108582 0.000033732 4 1 -0.000169379 0.000201061 0.000120145 5 1 -0.000414201 0.000080213 0.000123243 6 6 -0.001575935 -0.001408620 -0.000738804 7 1 0.000565704 -0.000208434 -0.000138759 8 1 0.000751530 -0.000147464 -0.000356114 9 6 -0.000611629 0.001617605 -0.000688120 10 1 0.000088384 -0.000026351 0.000026252 11 6 -0.000380274 -0.000106721 -0.000035855 12 1 0.000167550 0.000201358 -0.000118892 13 1 0.000415356 0.000080764 -0.000122506 14 6 0.001576244 -0.001409195 0.000740516 15 1 -0.000566732 -0.000208761 0.000138373 16 1 -0.000751435 -0.000148943 0.000356379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618361 RMS 0.000646215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001985416 RMS 0.000371159 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05803 0.00824 0.01475 0.02054 0.02397 Eigenvalues --- 0.02500 0.03552 0.04549 0.05991 0.06149 Eigenvalues --- 0.06256 0.06291 0.07068 0.07117 0.07241 Eigenvalues --- 0.07758 0.07999 0.08013 0.08400 0.08575 Eigenvalues --- 0.09242 0.09290 0.11508 0.14436 0.14766 Eigenvalues --- 0.15127 0.16970 0.22075 0.36482 0.36483 Eigenvalues --- 0.36693 0.36697 0.36771 0.36773 0.36785 Eigenvalues --- 0.36789 0.36995 0.36997 0.43046 0.45455 Eigenvalues --- 0.50640 0.51522 Eigenvectors required to have negative eigenvalues: R6 R9 A19 A6 D5 1 0.61850 -0.57666 -0.11477 -0.11460 0.11412 D36 D41 D10 D32 D1 1 0.11392 -0.10591 -0.10577 -0.10343 -0.10321 RFO step: Lambda0=1.257048657D-06 Lambda=-5.69409845D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00366650 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 -0.00005 0.00000 -0.00016 -0.00016 2.03308 R2 2.62362 0.00012 0.00000 0.00161 0.00161 2.62523 R3 2.62230 0.00198 0.00000 0.00331 0.00331 2.62560 R4 2.03278 0.00017 0.00000 0.00054 0.00054 2.03332 R5 2.03008 -0.00007 0.00000 -0.00011 -0.00011 2.02997 R6 3.83570 -0.00041 0.00000 -0.01053 -0.01053 3.82517 R7 2.03246 0.00028 0.00000 0.00080 0.00080 2.03327 R8 2.02926 0.00027 0.00000 0.00073 0.00073 2.03000 R9 3.81086 0.00054 0.00000 0.00301 0.00301 3.81387 R10 2.03324 -0.00005 0.00000 -0.00016 -0.00016 2.03308 R11 2.62362 0.00012 0.00000 0.00161 0.00161 2.62523 R12 2.62229 0.00199 0.00000 0.00331 0.00331 2.62560 R13 2.03278 0.00017 0.00000 0.00054 0.00054 2.03332 R14 2.03008 -0.00007 0.00000 -0.00011 -0.00011 2.02997 R15 2.03246 0.00028 0.00000 0.00080 0.00080 2.03327 R16 2.02926 0.00027 0.00000 0.00074 0.00074 2.03000 A1 2.06297 -0.00002 0.00000 -0.00081 -0.00081 2.06216 A2 2.06361 -0.00008 0.00000 -0.00087 -0.00087 2.06274 A3 2.10316 0.00011 0.00000 0.00086 0.00086 2.10403 A4 2.07751 0.00008 0.00000 0.00009 0.00009 2.07760 A5 2.07446 0.00008 0.00000 0.00094 0.00095 2.07540 A6 1.77431 0.00019 0.00000 0.00196 0.00196 1.77627 A7 1.98726 0.00002 0.00000 -0.00061 -0.00061 1.98665 A8 1.75672 -0.00020 0.00000 -0.00155 -0.00155 1.75517 A9 1.68362 -0.00034 0.00000 -0.00132 -0.00132 1.68229 A10 2.07912 -0.00002 0.00000 -0.00171 -0.00172 2.07741 A11 2.07562 -0.00017 0.00000 -0.00104 -0.00105 2.07457 A12 1.78004 -0.00033 0.00000 -0.00113 -0.00113 1.77891 A13 1.98878 -0.00017 0.00000 -0.00276 -0.00280 1.98598 A14 1.74959 0.00033 0.00000 0.00460 0.00460 1.75419 A15 1.67672 0.00067 0.00000 0.00681 0.00681 1.68353 A16 2.06296 -0.00002 0.00000 -0.00081 -0.00081 2.06216 A17 2.06360 -0.00008 0.00000 -0.00086 -0.00087 2.06274 A18 2.10315 0.00011 0.00000 0.00087 0.00087 2.10402 A19 1.77429 0.00019 0.00000 0.00198 0.00198 1.77627 A20 1.75667 -0.00020 0.00000 -0.00152 -0.00152 1.75516 A21 1.68366 -0.00034 0.00000 -0.00136 -0.00136 1.68230 A22 2.07751 0.00008 0.00000 0.00009 0.00009 2.07760 A23 2.07445 0.00008 0.00000 0.00094 0.00094 2.07540 A24 1.98727 0.00002 0.00000 -0.00062 -0.00062 1.98665 A25 1.78003 -0.00033 0.00000 -0.00113 -0.00113 1.77891 A26 1.74957 0.00033 0.00000 0.00461 0.00461 1.75418 A27 1.67675 0.00067 0.00000 0.00680 0.00680 1.68355 A28 2.07914 -0.00002 0.00000 -0.00172 -0.00173 2.07741 A29 2.07560 -0.00017 0.00000 -0.00102 -0.00103 2.07457 A30 1.98879 -0.00017 0.00000 -0.00277 -0.00281 1.98598 D1 0.31251 -0.00012 0.00000 0.00142 0.00142 0.31393 D2 2.86987 0.00022 0.00000 0.00201 0.00201 2.87187 D3 -1.59503 -0.00003 0.00000 0.00198 0.00198 -1.59305 D4 3.10275 -0.00010 0.00000 -0.00134 -0.00134 3.10141 D5 -0.62308 0.00024 0.00000 -0.00076 -0.00076 -0.62384 D6 1.19521 -0.00001 0.00000 -0.00079 -0.00079 1.19442 D7 -0.30950 -0.00032 0.00000 -0.00526 -0.00526 -0.31475 D8 -2.87533 0.00040 0.00000 0.00595 0.00595 -2.86938 D9 1.59384 -0.00014 0.00000 -0.00112 -0.00112 1.59271 D10 -3.09961 -0.00035 0.00000 -0.00251 -0.00250 -3.10211 D11 0.61774 0.00037 0.00000 0.00871 0.00870 0.62645 D12 -1.19628 -0.00017 0.00000 0.00163 0.00163 -1.19465 D13 -0.96081 0.00007 0.00000 0.00137 0.00137 -0.95944 D14 -3.10564 -0.00001 0.00000 0.00112 0.00112 -3.10452 D15 1.15607 0.00010 0.00000 0.00245 0.00245 1.15852 D16 -3.10566 -0.00001 0.00000 0.00114 0.00114 -3.10452 D17 1.03269 -0.00009 0.00000 0.00090 0.00090 1.03359 D18 -0.98878 0.00002 0.00000 0.00223 0.00222 -0.98656 D19 1.15606 0.00010 0.00000 0.00246 0.00246 1.15852 D20 -0.98877 0.00002 0.00000 0.00221 0.00221 -0.98656 D21 -3.01025 0.00013 0.00000 0.00354 0.00354 -3.00671 D22 0.95889 -0.00006 0.00000 -0.00121 -0.00121 0.95767 D23 3.10489 -0.00008 0.00000 -0.00176 -0.00177 3.10312 D24 -1.15852 -0.00002 0.00000 -0.00198 -0.00197 -1.16049 D25 3.10489 -0.00008 0.00000 -0.00176 -0.00177 3.10312 D26 -1.03229 -0.00009 0.00000 -0.00231 -0.00232 -1.03461 D27 0.98749 -0.00003 0.00000 -0.00253 -0.00253 0.98496 D28 -1.15853 -0.00001 0.00000 -0.00197 -0.00196 -1.16049 D29 0.98748 -0.00003 0.00000 -0.00252 -0.00252 0.98496 D30 3.00725 0.00003 0.00000 -0.00274 -0.00272 3.00453 D31 -1.59493 -0.00004 0.00000 0.00191 0.00190 -1.59303 D32 0.31255 -0.00012 0.00000 0.00141 0.00141 0.31395 D33 2.86993 0.00022 0.00000 0.00197 0.00197 2.87190 D34 1.19525 -0.00001 0.00000 -0.00081 -0.00082 1.19443 D35 3.10272 -0.00010 0.00000 -0.00131 -0.00131 3.10141 D36 -0.62308 0.00024 0.00000 -0.00075 -0.00076 -0.62383 D37 1.59373 -0.00014 0.00000 -0.00104 -0.00104 1.59269 D38 -0.30957 -0.00032 0.00000 -0.00520 -0.00520 -0.31477 D39 -2.87542 0.00040 0.00000 0.00603 0.00602 -2.86939 D40 -1.19632 -0.00017 0.00000 0.00166 0.00166 -1.19466 D41 -3.09963 -0.00035 0.00000 -0.00249 -0.00249 -3.10211 D42 0.61772 0.00037 0.00000 0.00874 0.00873 0.62645 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.013168 0.001800 NO RMS Displacement 0.003666 0.001200 NO Predicted change in Energy=-2.783680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404934 -0.000408 0.314006 2 1 0 1.770798 0.000175 1.325744 3 6 0 0.985401 1.206154 -0.231986 4 1 0 1.297365 2.125707 0.231534 5 1 0 0.857633 1.278137 -1.296143 6 6 0 0.982276 -1.206862 -0.230320 7 1 0 1.292539 -2.126414 0.234272 8 1 0 0.856911 -1.279927 -1.294703 9 6 0 -1.404889 0.000121 -0.314067 10 1 0 -1.770726 0.000863 -1.325815 11 6 0 -0.984910 1.206514 0.231955 12 1 0 -1.296522 2.126197 -0.231543 13 1 0 -0.857121 1.278420 1.296116 14 6 0 -0.982684 -1.206499 0.230240 15 1 0 -1.293279 -2.125931 -0.234369 16 1 0 -0.857359 -1.279626 1.294624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389211 2.120792 0.000000 4 H 2.130432 2.437073 1.075988 0.000000 5 H 2.127627 3.056363 1.074215 1.801538 0.000000 6 C 1.389410 2.121330 2.413018 3.379143 2.706794 7 H 2.130467 2.437709 3.379015 4.252125 3.757962 8 H 2.127308 3.056239 2.706746 3.757891 2.558064 9 C 2.879163 3.574069 2.678570 3.481088 2.777913 10 H 3.574050 4.424157 3.200848 4.043945 2.922427 11 C 2.678572 3.200868 2.024195 2.460426 2.394823 12 H 3.481084 4.043955 2.460418 2.634899 2.548130 13 H 2.777920 2.922456 2.394829 2.548145 3.108084 14 C 2.676265 3.199665 3.147683 4.037602 3.448192 15 H 3.478350 4.042629 4.036729 5.000493 4.164308 16 H 2.777766 2.923366 3.450421 4.167649 4.024354 6 7 8 9 10 6 C 0.000000 7 H 1.075958 0.000000 8 H 1.074228 1.801132 0.000000 9 C 2.676262 3.478354 2.777752 0.000000 10 H 3.199645 4.042620 2.923331 1.075859 0.000000 11 C 3.147682 4.036730 3.450417 1.389211 2.120791 12 H 4.037599 5.000493 4.167645 2.130435 2.437078 13 H 3.448190 4.164306 4.024349 2.127624 3.056362 14 C 2.018213 2.454160 2.390597 1.389410 2.121330 15 H 2.454151 2.627943 2.542311 2.130470 2.437716 16 H 2.390608 2.542333 3.105372 2.127306 3.056239 11 12 13 14 15 11 C 0.000000 12 H 1.075988 0.000000 13 H 1.074215 1.801538 0.000000 14 C 2.413016 3.379143 2.706784 0.000000 15 H 3.379015 4.252130 3.757954 1.075958 0.000000 16 H 2.706738 3.757883 2.558047 1.074229 1.801132 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 1.412589 -0.000027 -0.277469 2 1 0 1.804585 -0.000685 -1.279372 3 6 0 0.978811 -1.206508 0.257458 4 1 0 1.302534 -2.126122 -0.197805 5 1 0 0.823456 -1.278457 1.317941 6 6 0 0.976163 1.206508 0.255698 7 1 0 1.298544 2.126000 -0.200690 8 1 0 0.823231 1.279606 1.316469 9 6 0 -1.412587 -0.000046 0.277473 10 1 0 -1.804558 -0.000712 1.279387 11 6 0 -0.978796 -1.206520 -0.257460 12 1 0 -1.302498 -2.126142 0.197800 13 1 0 -0.823447 -1.278459 -1.317945 14 6 0 -0.976183 1.206493 -0.255700 15 1 0 -1.298566 2.125985 0.200687 16 1 0 -0.823264 1.279587 -1.316474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888462 4.0323924 2.4703857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7260130403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000114 -0.000027 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619323366 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0017 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 0.000032842 0.000886780 0.000100984 2 1 -0.000018786 -0.000031574 0.000017980 3 6 0.000485883 -0.000547024 0.000090732 4 1 -0.000042722 -0.000037703 0.000045853 5 1 -0.000108366 -0.000032123 0.000021601 6 6 -0.000693039 -0.000290625 -0.000192148 7 1 0.000166399 0.000028541 0.000010956 8 1 0.000067554 0.000023671 -0.000059805 9 6 -0.000031693 0.000887180 -0.000101816 10 1 0.000018009 -0.000031759 -0.000017505 11 6 -0.000485941 -0.000547035 -0.000090526 12 1 0.000042296 -0.000037825 -0.000045983 13 1 0.000108499 -0.000031799 -0.000021456 14 6 0.000693035 -0.000290755 0.000192806 15 1 -0.000166932 0.000028628 -0.000011176 16 1 -0.000067040 0.000023421 0.000059503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887180 RMS 0.000288752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616612 RMS 0.000122952 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05659 0.00843 0.01616 0.01933 0.02398 Eigenvalues --- 0.02505 0.03551 0.04547 0.06007 0.06063 Eigenvalues --- 0.06252 0.06269 0.07060 0.07138 0.07403 Eigenvalues --- 0.07767 0.07983 0.08017 0.08020 0.08404 Eigenvalues --- 0.09250 0.09279 0.11517 0.14669 0.14756 Eigenvalues --- 0.15142 0.16980 0.22074 0.36482 0.36484 Eigenvalues --- 0.36683 0.36694 0.36772 0.36772 0.36779 Eigenvalues --- 0.36785 0.36994 0.36997 0.43042 0.44610 Eigenvalues --- 0.50641 0.51865 Eigenvectors required to have negative eigenvalues: R9 R6 D7 D38 D11 1 0.60231 -0.54227 0.11969 0.11928 -0.11648 D42 D10 D41 D39 D8 1 -0.11634 0.11205 0.11204 -0.10910 -0.10884 RFO step: Lambda0=5.080668727D-06 Lambda=-3.49630086D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145274 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00001 0.00000 0.00003 0.00003 2.03310 R2 2.62523 -0.00062 0.00000 -0.00013 -0.00013 2.62510 R3 2.62560 0.00034 0.00000 -0.00038 -0.00038 2.62523 R4 2.03332 -0.00002 0.00000 -0.00005 -0.00005 2.03327 R5 2.02997 -0.00001 0.00000 0.00003 0.00003 2.03000 R6 3.82517 0.00011 0.00000 -0.00733 -0.00733 3.81785 R7 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R8 2.03000 0.00005 0.00000 0.00009 0.00009 2.03009 R9 3.81387 -0.00022 0.00000 0.00485 0.00485 3.81872 R10 2.03308 0.00001 0.00000 0.00003 0.00003 2.03310 R11 2.62523 -0.00062 0.00000 -0.00013 -0.00013 2.62510 R12 2.62560 0.00034 0.00000 -0.00038 -0.00038 2.62523 R13 2.03332 -0.00002 0.00000 -0.00005 -0.00005 2.03327 R14 2.02997 -0.00001 0.00000 0.00003 0.00003 2.03000 R15 2.03327 0.00003 0.00000 0.00007 0.00007 2.03333 R16 2.03000 0.00005 0.00000 0.00009 0.00009 2.03009 A1 2.06216 0.00009 0.00000 0.00071 0.00071 2.06287 A2 2.06274 -0.00001 0.00000 0.00027 0.00027 2.06301 A3 2.10403 -0.00008 0.00000 -0.00113 -0.00113 2.10290 A4 2.07760 -0.00007 0.00000 -0.00054 -0.00054 2.07706 A5 2.07540 0.00006 0.00000 -0.00052 -0.00052 2.07488 A6 1.77627 0.00006 0.00000 0.00154 0.00154 1.77781 A7 1.98665 0.00004 0.00000 -0.00006 -0.00006 1.98659 A8 1.75517 0.00000 0.00000 -0.00031 -0.00031 1.75486 A9 1.68229 -0.00013 0.00000 0.00074 0.00074 1.68303 A10 2.07741 -0.00008 0.00000 -0.00044 -0.00044 2.07697 A11 2.07457 -0.00001 0.00000 0.00029 0.00029 2.07486 A12 1.77891 -0.00003 0.00000 -0.00121 -0.00121 1.77770 A13 1.98598 0.00001 0.00000 0.00052 0.00052 1.98650 A14 1.75419 0.00007 0.00000 0.00101 0.00101 1.75520 A15 1.68353 0.00010 0.00000 -0.00036 -0.00036 1.68318 A16 2.06216 0.00009 0.00000 0.00071 0.00071 2.06287 A17 2.06274 -0.00001 0.00000 0.00027 0.00027 2.06301 A18 2.10402 -0.00008 0.00000 -0.00113 -0.00113 2.10289 A19 1.77627 0.00006 0.00000 0.00155 0.00155 1.77781 A20 1.75516 0.00000 0.00000 -0.00029 -0.00030 1.75486 A21 1.68230 -0.00013 0.00000 0.00073 0.00073 1.68303 A22 2.07760 -0.00007 0.00000 -0.00055 -0.00055 2.07706 A23 2.07540 0.00006 0.00000 -0.00051 -0.00052 2.07488 A24 1.98665 0.00004 0.00000 -0.00006 -0.00006 1.98659 A25 1.77891 -0.00003 0.00000 -0.00121 -0.00121 1.77770 A26 1.75418 0.00007 0.00000 0.00101 0.00101 1.75519 A27 1.68355 0.00010 0.00000 -0.00036 -0.00036 1.68318 A28 2.07741 -0.00008 0.00000 -0.00045 -0.00045 2.07697 A29 2.07457 -0.00001 0.00000 0.00029 0.00029 2.07486 A30 1.98598 0.00001 0.00000 0.00052 0.00052 1.98650 D1 0.31393 -0.00005 0.00000 0.00123 0.00123 0.31517 D2 2.87187 0.00003 0.00000 -0.00085 -0.00085 2.87102 D3 -1.59305 -0.00006 0.00000 0.00081 0.00081 -1.59224 D4 3.10141 -0.00006 0.00000 0.00084 0.00084 3.10225 D5 -0.62384 0.00002 0.00000 -0.00125 -0.00124 -0.62508 D6 1.19442 -0.00007 0.00000 0.00042 0.00042 1.19484 D7 -0.31475 -0.00010 0.00000 -0.00051 -0.00051 -0.31526 D8 -2.86938 0.00003 0.00000 -0.00135 -0.00134 -2.87072 D9 1.59271 -0.00006 0.00000 -0.00027 -0.00027 1.59245 D10 -3.10211 -0.00011 0.00000 -0.00020 -0.00020 -3.10232 D11 0.62645 0.00002 0.00000 -0.00104 -0.00104 0.62541 D12 -1.19465 -0.00008 0.00000 0.00004 0.00004 -1.19461 D13 -0.95944 -0.00009 0.00000 -0.00042 -0.00042 -0.95986 D14 -3.10452 -0.00004 0.00000 -0.00027 -0.00027 -3.10479 D15 1.15852 -0.00005 0.00000 -0.00033 -0.00033 1.15818 D16 -3.10452 -0.00004 0.00000 -0.00027 -0.00027 -3.10479 D17 1.03359 0.00000 0.00000 -0.00012 -0.00012 1.03347 D18 -0.98656 0.00000 0.00000 -0.00018 -0.00018 -0.98674 D19 1.15852 -0.00005 0.00000 -0.00033 -0.00033 1.15819 D20 -0.98656 0.00000 0.00000 -0.00019 -0.00019 -0.98674 D21 -3.00671 -0.00001 0.00000 -0.00025 -0.00025 -3.00695 D22 0.95767 0.00006 0.00000 0.00179 0.00179 0.95947 D23 3.10312 -0.00001 0.00000 0.00125 0.00125 3.10438 D24 -1.16049 0.00004 0.00000 0.00191 0.00191 -1.15858 D25 3.10312 -0.00001 0.00000 0.00125 0.00126 3.10438 D26 -1.03461 -0.00008 0.00000 0.00072 0.00072 -1.03389 D27 0.98496 -0.00002 0.00000 0.00138 0.00138 0.98633 D28 -1.16049 0.00004 0.00000 0.00191 0.00191 -1.15858 D29 0.98496 -0.00002 0.00000 0.00138 0.00138 0.98633 D30 3.00453 0.00003 0.00000 0.00204 0.00204 3.00656 D31 -1.59303 -0.00006 0.00000 0.00079 0.00079 -1.59223 D32 0.31395 -0.00005 0.00000 0.00123 0.00123 0.31518 D33 2.87190 0.00003 0.00000 -0.00086 -0.00086 2.87104 D34 1.19443 -0.00007 0.00000 0.00041 0.00041 1.19484 D35 3.10141 -0.00006 0.00000 0.00085 0.00085 3.10226 D36 -0.62383 0.00002 0.00000 -0.00124 -0.00124 -0.62508 D37 1.59269 -0.00006 0.00000 -0.00025 -0.00025 1.59244 D38 -0.31477 -0.00010 0.00000 -0.00050 -0.00050 -0.31527 D39 -2.86939 0.00003 0.00000 -0.00133 -0.00133 -2.87073 D40 -1.19466 -0.00008 0.00000 0.00005 0.00005 -1.19461 D41 -3.10211 -0.00011 0.00000 -0.00020 -0.00020 -3.10232 D42 0.62645 0.00002 0.00000 -0.00104 -0.00104 0.62541 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.004398 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy= 7.931218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404972 -0.000410 0.314481 2 1 0 1.770620 -0.000319 1.326313 3 6 0 0.983596 1.205571 -0.231198 4 1 0 1.295070 2.125188 0.232466 5 1 0 0.856985 1.277415 -1.295517 6 6 0 0.983406 -1.206434 -0.231129 7 1 0 1.294863 -2.126032 0.232652 8 1 0 0.857078 -1.278419 -1.295521 9 6 0 -1.404928 0.000120 -0.314539 10 1 0 -1.770567 0.000368 -1.326374 11 6 0 -0.983102 1.205932 0.231166 12 1 0 -1.294234 2.125675 -0.232475 13 1 0 -0.856460 1.277704 1.295486 14 6 0 -0.983811 -1.206072 0.231049 15 1 0 -1.295607 -2.125545 -0.232751 16 1 0 -0.857516 -1.278123 1.295439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389141 2.121183 0.000000 4 H 2.130016 2.437299 1.075962 0.000000 5 H 2.127256 3.056358 1.074228 1.801491 0.000000 6 C 1.389210 2.121331 2.412005 3.378129 2.705256 7 H 2.130045 2.437436 3.378110 4.251220 3.756393 8 H 2.127346 3.056486 2.705364 3.756477 2.555834 9 C 2.879446 3.574424 2.676771 3.479241 2.776698 10 H 3.574417 4.424563 3.199584 4.042644 2.921615 11 C 2.676770 3.199589 2.020317 2.456644 2.392027 12 H 3.479241 4.042648 2.456645 2.630716 2.545064 13 H 2.776692 2.921616 2.392023 2.545058 3.106315 14 C 2.677101 3.200053 3.146488 4.036161 3.447701 15 H 3.479769 4.043392 4.036224 4.999677 4.164524 16 H 2.777352 2.922471 3.448051 4.164861 4.022853 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074276 1.801504 0.000000 9 C 2.677102 3.479772 2.777348 0.000000 10 H 3.200048 4.043390 2.922459 1.075873 0.000000 11 C 3.146487 4.036225 3.448048 1.389141 2.121183 12 H 4.036162 4.999678 4.164861 2.130017 2.437302 13 H 3.447695 4.164519 4.022846 2.127256 3.056359 14 C 2.020781 2.457374 2.392597 1.389210 2.121332 15 H 2.457370 2.631945 2.545811 2.130046 2.437439 16 H 2.392603 2.545820 3.106913 2.127345 3.056486 11 12 13 14 15 11 C 0.000000 12 H 1.075962 0.000000 13 H 1.074228 1.801491 0.000000 14 C 2.412004 3.378129 2.705251 0.000000 15 H 3.378109 4.251221 3.756390 1.075992 0.000000 16 H 2.705361 3.756473 2.555827 1.074276 1.801504 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 1.412701 -0.000064 -0.277627 2 1 0 1.804708 -0.000232 -1.279542 3 6 0 0.976965 -1.205962 0.256842 4 1 0 1.300301 -2.125640 -0.198506 5 1 0 0.822526 -1.277773 1.317482 6 6 0 0.977219 1.206043 0.256755 7 1 0 1.300876 2.125579 -0.198720 8 1 0 0.823087 1.278062 1.317475 9 6 0 -1.412702 -0.000074 0.277629 10 1 0 -1.804700 -0.000245 1.279547 11 6 0 -0.976956 -1.205969 -0.256842 12 1 0 -1.300286 -2.125650 0.198501 13 1 0 -0.822513 -1.277774 -1.317482 14 6 0 -0.977228 1.206035 -0.256756 15 1 0 -1.300888 2.125570 0.198719 16 1 0 -0.823102 1.278053 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916619 4.0330854 2.4717078 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7639988251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000080 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322317 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0017 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 -0.000032363 -0.000067470 0.000028664 2 1 -0.000016943 -0.000012510 -0.000015885 3 6 -0.000045655 0.000141445 -0.000022562 4 1 0.000031274 0.000025688 -0.000013176 5 1 0.000015154 -0.000002600 -0.000007921 6 6 0.000016570 -0.000086241 0.000002363 7 1 -0.000002624 -0.000011738 -0.000010859 8 1 -0.000015639 0.000013505 0.000031552 9 6 0.000033251 -0.000067451 -0.000028785 10 1 0.000016523 -0.000012533 0.000016082 11 6 0.000045663 0.000141414 0.000022620 12 1 -0.000031106 0.000025763 0.000013020 13 1 -0.000015577 -0.000002541 0.000007989 14 6 -0.000016918 -0.000086394 -0.000002254 15 1 0.000002438 -0.000011741 0.000010835 16 1 0.000015953 0.000013404 -0.000031681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141445 RMS 0.000041474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149626 RMS 0.000030933 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06014 0.00784 0.01560 0.01968 0.02398 Eigenvalues --- 0.02510 0.03554 0.04546 0.05933 0.06006 Eigenvalues --- 0.06252 0.06257 0.07059 0.07145 0.07466 Eigenvalues --- 0.07821 0.07975 0.08024 0.08104 0.08483 Eigenvalues --- 0.09250 0.09338 0.11520 0.14751 0.14932 Eigenvalues --- 0.15140 0.16973 0.22075 0.36482 0.36486 Eigenvalues --- 0.36677 0.36694 0.36771 0.36773 0.36785 Eigenvalues --- 0.36802 0.36995 0.36998 0.43043 0.44169 Eigenvalues --- 0.50642 0.52255 Eigenvectors required to have negative eigenvalues: R6 R9 D39 D8 D11 1 -0.58810 0.52918 -0.11226 -0.11218 -0.11202 D42 D2 D5 R2 R11 1 -0.11188 -0.11038 -0.11033 0.11028 0.11027 RFO step: Lambda0=7.269669224D-09 Lambda=-3.88792081D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035724 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00002 0.00000 -0.00006 -0.00006 2.03305 R2 2.62510 0.00015 0.00000 0.00026 0.00026 2.62536 R3 2.62523 0.00006 0.00000 0.00020 0.00020 2.62543 R4 2.03327 0.00003 0.00000 0.00007 0.00007 2.03335 R5 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R6 3.81785 0.00000 0.00000 0.00000 0.00000 3.81785 R7 2.03333 0.00000 0.00000 0.00002 0.00002 2.03335 R8 2.03009 -0.00003 0.00000 -0.00008 -0.00008 2.03001 R9 3.81872 -0.00005 0.00000 -0.00108 -0.00108 3.81764 R10 2.03310 -0.00002 0.00000 -0.00006 -0.00006 2.03305 R11 2.62510 0.00015 0.00000 0.00026 0.00026 2.62536 R12 2.62523 0.00006 0.00000 0.00020 0.00020 2.62543 R13 2.03327 0.00003 0.00000 0.00007 0.00007 2.03335 R14 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R15 2.03333 0.00000 0.00000 0.00002 0.00002 2.03335 R16 2.03009 -0.00003 0.00000 -0.00008 -0.00008 2.03001 A1 2.06287 -0.00001 0.00000 -0.00007 -0.00007 2.06280 A2 2.06301 -0.00003 0.00000 -0.00023 -0.00023 2.06278 A3 2.10290 0.00005 0.00000 0.00032 0.00032 2.10322 A4 2.07706 0.00002 0.00000 0.00009 0.00009 2.07714 A5 2.07488 -0.00002 0.00000 -0.00015 -0.00015 2.07473 A6 1.77781 -0.00003 0.00000 -0.00018 -0.00018 1.77763 A7 1.98659 -0.00001 0.00000 -0.00013 -0.00013 1.98646 A8 1.75486 0.00002 0.00000 0.00036 0.00036 1.75523 A9 1.68303 0.00003 0.00000 0.00017 0.00017 1.68320 A10 2.07697 0.00002 0.00000 0.00020 0.00020 2.07716 A11 2.07486 -0.00002 0.00000 -0.00018 -0.00018 2.07468 A12 1.77770 -0.00001 0.00000 -0.00009 -0.00009 1.77761 A13 1.98650 0.00000 0.00000 -0.00003 -0.00003 1.98647 A14 1.75520 0.00000 0.00000 0.00007 0.00007 1.75526 A15 1.68318 0.00000 0.00000 0.00005 0.00005 1.68322 A16 2.06287 -0.00001 0.00000 -0.00007 -0.00007 2.06280 A17 2.06301 -0.00003 0.00000 -0.00023 -0.00023 2.06278 A18 2.10289 0.00005 0.00000 0.00032 0.00032 2.10321 A19 1.77781 -0.00003 0.00000 -0.00018 -0.00018 1.77763 A20 1.75486 0.00002 0.00000 0.00036 0.00036 1.75523 A21 1.68303 0.00003 0.00000 0.00017 0.00017 1.68320 A22 2.07706 0.00002 0.00000 0.00008 0.00008 2.07714 A23 2.07488 -0.00002 0.00000 -0.00015 -0.00015 2.07473 A24 1.98659 -0.00001 0.00000 -0.00013 -0.00013 1.98646 A25 1.77770 -0.00001 0.00000 -0.00009 -0.00009 1.77761 A26 1.75519 0.00000 0.00000 0.00007 0.00007 1.75526 A27 1.68318 0.00000 0.00000 0.00004 0.00004 1.68322 A28 2.07697 0.00002 0.00000 0.00020 0.00020 2.07716 A29 2.07486 -0.00002 0.00000 -0.00018 -0.00018 2.07468 A30 1.98650 0.00000 0.00000 -0.00003 -0.00003 1.98647 D1 0.31517 0.00002 0.00000 0.00029 0.00029 0.31546 D2 2.87102 0.00000 0.00000 -0.00010 -0.00010 2.87092 D3 -1.59224 0.00000 0.00000 -0.00007 -0.00007 -1.59232 D4 3.10225 0.00003 0.00000 0.00030 0.00030 3.10255 D5 -0.62508 0.00001 0.00000 -0.00010 -0.00010 -0.62518 D6 1.19484 0.00002 0.00000 -0.00006 -0.00006 1.19478 D7 -0.31526 0.00000 0.00000 -0.00036 -0.00036 -0.31562 D8 -2.87072 -0.00001 0.00000 -0.00032 -0.00032 -2.87105 D9 1.59245 0.00001 0.00000 -0.00026 -0.00026 1.59219 D10 -3.10232 -0.00001 0.00000 -0.00040 -0.00040 -3.10272 D11 0.62541 -0.00003 0.00000 -0.00037 -0.00037 0.62504 D12 -1.19461 -0.00001 0.00000 -0.00030 -0.00030 -1.19491 D13 -0.95986 0.00004 0.00000 0.00056 0.00056 -0.95930 D14 -3.10479 0.00002 0.00000 0.00040 0.00040 -3.10439 D15 1.15818 0.00002 0.00000 0.00041 0.00041 1.15859 D16 -3.10479 0.00002 0.00000 0.00040 0.00040 -3.10439 D17 1.03347 0.00000 0.00000 0.00023 0.00023 1.03370 D18 -0.98674 0.00000 0.00000 0.00024 0.00024 -0.98650 D19 1.15819 0.00002 0.00000 0.00041 0.00041 1.15859 D20 -0.98674 0.00000 0.00000 0.00024 0.00024 -0.98650 D21 -3.00695 -0.00001 0.00000 0.00025 0.00025 -3.00670 D22 0.95947 -0.00003 0.00000 0.00007 0.00007 0.95954 D23 3.10438 -0.00001 0.00000 0.00028 0.00028 3.10466 D24 -1.15858 -0.00001 0.00000 0.00027 0.00027 -1.15831 D25 3.10438 -0.00001 0.00000 0.00028 0.00028 3.10466 D26 -1.03389 0.00001 0.00000 0.00048 0.00048 -1.03341 D27 0.98633 0.00001 0.00000 0.00048 0.00048 0.98681 D28 -1.15858 -0.00001 0.00000 0.00027 0.00027 -1.15831 D29 0.98633 0.00001 0.00000 0.00048 0.00048 0.98681 D30 3.00656 0.00000 0.00000 0.00047 0.00047 3.00703 D31 -1.59223 0.00000 0.00000 -0.00008 -0.00008 -1.59231 D32 0.31518 0.00002 0.00000 0.00028 0.00028 0.31546 D33 2.87104 0.00000 0.00000 -0.00012 -0.00012 2.87092 D34 1.19484 0.00002 0.00000 -0.00006 -0.00006 1.19478 D35 3.10226 0.00003 0.00000 0.00030 0.00030 3.10255 D36 -0.62508 0.00001 0.00000 -0.00010 -0.00010 -0.62517 D37 1.59244 0.00001 0.00000 -0.00025 -0.00025 1.59219 D38 -0.31527 0.00001 0.00000 -0.00036 -0.00036 -0.31563 D39 -2.87073 -0.00001 0.00000 -0.00032 -0.00032 -2.87105 D40 -1.19461 -0.00001 0.00000 -0.00030 -0.00030 -1.19491 D41 -3.10232 -0.00001 0.00000 -0.00040 -0.00040 -3.10272 D42 0.62541 -0.00003 0.00000 -0.00037 -0.00037 0.62504 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.907550D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3891 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3891 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1937 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2017 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4871 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0067 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.882 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8612 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.823 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5461 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4306 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0014 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.881 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8548 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8179 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5655 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4389 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1937 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.2017 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4869 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8612 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5462 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4304 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0068 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.882 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.823 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8548 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5653 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4392 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0014 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8808 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8179 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0578 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4974 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2289 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7459 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8145 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4592 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0633 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4802 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2405 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7498 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8333 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.446 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.996 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8914 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.3591 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8913 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2132 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.5362 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.3592 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.5362 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2857 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9733 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.8678 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -66.3817 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.8678 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2378 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5128 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -66.3817 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5127 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2633 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2283 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0586 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4982 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4593 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7462 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8142 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2399 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0637 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4805 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4461 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7496 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404972 -0.000410 0.314481 2 1 0 1.770620 -0.000319 1.326313 3 6 0 0.983596 1.205571 -0.231198 4 1 0 1.295070 2.125188 0.232466 5 1 0 0.856985 1.277415 -1.295517 6 6 0 0.983406 -1.206434 -0.231129 7 1 0 1.294863 -2.126032 0.232652 8 1 0 0.857078 -1.278419 -1.295521 9 6 0 -1.404928 0.000120 -0.314539 10 1 0 -1.770567 0.000368 -1.326374 11 6 0 -0.983102 1.205932 0.231166 12 1 0 -1.294234 2.125675 -0.232475 13 1 0 -0.856460 1.277704 1.295486 14 6 0 -0.983811 -1.206072 0.231049 15 1 0 -1.295607 -2.125545 -0.232751 16 1 0 -0.857516 -1.278123 1.295439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389141 2.121183 0.000000 4 H 2.130016 2.437299 1.075962 0.000000 5 H 2.127256 3.056358 1.074228 1.801491 0.000000 6 C 1.389210 2.121331 2.412005 3.378129 2.705256 7 H 2.130045 2.437436 3.378110 4.251220 3.756393 8 H 2.127346 3.056486 2.705364 3.756477 2.555834 9 C 2.879446 3.574424 2.676771 3.479241 2.776698 10 H 3.574417 4.424563 3.199584 4.042644 2.921615 11 C 2.676770 3.199589 2.020317 2.456644 2.392027 12 H 3.479241 4.042648 2.456645 2.630716 2.545064 13 H 2.776692 2.921616 2.392023 2.545058 3.106315 14 C 2.677101 3.200053 3.146488 4.036161 3.447701 15 H 3.479769 4.043392 4.036224 4.999677 4.164524 16 H 2.777352 2.922471 3.448051 4.164861 4.022853 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074276 1.801504 0.000000 9 C 2.677102 3.479772 2.777348 0.000000 10 H 3.200048 4.043390 2.922459 1.075873 0.000000 11 C 3.146487 4.036225 3.448048 1.389141 2.121183 12 H 4.036162 4.999678 4.164861 2.130017 2.437302 13 H 3.447695 4.164519 4.022846 2.127256 3.056359 14 C 2.020781 2.457374 2.392597 1.389210 2.121332 15 H 2.457370 2.631945 2.545811 2.130046 2.437439 16 H 2.392603 2.545820 3.106913 2.127345 3.056486 11 12 13 14 15 11 C 0.000000 12 H 1.075962 0.000000 13 H 1.074228 1.801491 0.000000 14 C 2.412004 3.378129 2.705251 0.000000 15 H 3.378109 4.251221 3.756390 1.075992 0.000000 16 H 2.705361 3.756473 2.555827 1.074276 1.801504 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 1.412701 -0.000064 -0.277627 2 1 0 1.804708 -0.000232 -1.279542 3 6 0 0.976965 -1.205962 0.256842 4 1 0 1.300301 -2.125640 -0.198506 5 1 0 0.822526 -1.277773 1.317482 6 6 0 0.977219 1.206043 0.256755 7 1 0 1.300876 2.125579 -0.198720 8 1 0 0.823087 1.278062 1.317475 9 6 0 -1.412702 -0.000074 0.277629 10 1 0 -1.804700 -0.000245 1.279547 11 6 0 -0.976956 -1.205969 -0.256842 12 1 0 -1.300286 -2.125650 0.198501 13 1 0 -0.822513 -1.277774 -1.317482 14 6 0 -0.977228 1.206035 -0.256756 15 1 0 -1.300888 2.125570 0.198719 16 1 0 -0.823102 1.278053 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916619 4.0330854 2.4717078 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17060 -11.16998 -11.16990 -11.16969 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03231 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65473 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52884 -0.50797 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14418 0.20675 0.28000 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34110 0.37758 0.38025 Alpha virt. eigenvalues -- 0.38459 0.38824 0.41871 0.53031 0.53985 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88848 0.89369 Alpha virt. eigenvalues -- 0.93594 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07500 1.09167 1.12129 1.14690 1.20030 Alpha virt. eigenvalues -- 1.26121 1.28958 1.29577 1.31547 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38371 1.40626 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45973 1.48851 1.61268 1.62734 1.67704 Alpha virt. eigenvalues -- 1.77727 1.95841 2.00044 2.28253 2.30800 Alpha virt. eigenvalues -- 2.75436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303734 0.407704 0.438371 -0.044496 -0.049724 0.438485 2 H 0.407704 0.468684 -0.042380 -0.002379 0.002274 -0.042350 3 C 0.438371 -0.042380 5.373342 0.387650 0.397100 -0.112954 4 H -0.044496 -0.002379 0.387650 0.471775 -0.024066 0.003389 5 H -0.049724 0.002274 0.397100 -0.024066 0.474356 0.000556 6 C 0.438485 -0.042350 -0.112954 0.003389 0.000556 5.372981 7 H -0.044503 -0.002380 0.003390 -0.000062 -0.000042 0.387642 8 H -0.049729 0.002273 0.000554 -0.000042 0.001855 0.397091 9 C -0.052581 0.000009 -0.055809 0.001085 -0.006391 -0.055744 10 H 0.000009 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055809 0.000216 0.093348 -0.010577 -0.021017 -0.018478 12 H 0.001085 -0.000016 -0.010577 -0.000293 -0.000564 0.000187 13 H -0.006391 0.000398 -0.021017 -0.000564 0.000960 0.000461 14 C -0.055744 0.000217 -0.018478 0.000187 0.000461 0.093347 15 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010545 16 H -0.006382 0.000396 0.000460 -0.000011 -0.000005 -0.020979 7 8 9 10 11 12 1 C -0.044503 -0.049729 -0.052581 0.000009 -0.055809 0.001085 2 H -0.002380 0.002273 0.000009 0.000004 0.000216 -0.000016 3 C 0.003390 0.000554 -0.055809 0.000216 0.093348 -0.010577 4 H -0.000062 -0.000042 0.001085 -0.000016 -0.010577 -0.000293 5 H -0.000042 0.001855 -0.006391 0.000398 -0.021017 -0.000564 6 C 0.387642 0.397091 -0.055744 0.000217 -0.018478 0.000187 7 H 0.471814 -0.024079 0.001082 -0.000016 0.000187 0.000000 8 H -0.024079 0.474383 -0.006382 0.000396 0.000460 -0.000011 9 C 0.001082 -0.006382 5.303734 0.407704 0.438371 -0.044496 10 H -0.000016 0.000396 0.407704 0.468685 -0.042380 -0.002378 11 C 0.000187 0.000460 0.438371 -0.042380 5.373342 0.387650 12 H 0.000000 -0.000011 -0.044496 -0.002378 0.387650 0.471774 13 H -0.000011 -0.000005 -0.049725 0.002274 0.397099 -0.024066 14 C -0.010545 -0.020979 0.438486 -0.042350 -0.112955 0.003389 15 H -0.000291 -0.000562 -0.044503 -0.002380 0.003390 -0.000062 16 H -0.000562 0.000957 -0.049729 0.002273 0.000554 -0.000042 13 14 15 16 1 C -0.006391 -0.055744 0.001082 -0.006382 2 H 0.000398 0.000217 -0.000016 0.000396 3 C -0.021017 -0.018478 0.000187 0.000460 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093347 -0.010545 -0.020979 7 H -0.000011 -0.010545 -0.000291 -0.000562 8 H -0.000005 -0.020979 -0.000562 0.000957 9 C -0.049725 0.438486 -0.044503 -0.049729 10 H 0.002274 -0.042350 -0.002380 0.002273 11 C 0.397099 -0.112955 0.003390 0.000554 12 H -0.024066 0.003389 -0.000062 -0.000042 13 H 0.474356 0.000556 -0.000042 0.001855 14 C 0.000556 5.372981 0.387642 0.397091 15 H -0.000042 0.387642 0.471814 -0.024079 16 H 0.001855 0.397091 -0.024079 0.474383 Mulliken charges: 1 1 C -0.225111 2 H 0.207347 3 C -0.433403 4 H 0.218419 5 H 0.223860 6 C -0.433306 7 H 0.218375 8 H 0.223819 9 C -0.225111 10 H 0.207346 11 C -0.433403 12 H 0.218419 13 H 0.223860 14 C -0.433306 15 H 0.218376 16 H 0.223819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008875 6 C 0.008888 9 C -0.017764 11 C 0.008876 14 C 0.008888 Electronic spatial extent (au): = 569.8743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6445 ZZ= -36.8752 XY= 0.0000 XZ= -2.0269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3201 ZZ= 2.0895 XY= 0.0000 XZ= -2.0269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0036 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0034 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6882 YYYY= -308.1714 ZZZZ= -86.4949 XXXY= -0.0002 XXXZ= -13.2486 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6566 ZZZY= 0.0000 XXYY= -111.4938 XXZZ= -73.4672 YYZZ= -68.8117 XXYZ= 0.0000 YYXZ= -4.0265 ZZXY= 0.0000 N-N= 2.317639988251D+02 E-N=-1.001869515139D+03 KE= 2.312275761011D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|LH2313|24-Nov-2015| 0||# opt=(ts,modredundant,noeigen) freq rhf/3-21g scrf=check guess=tch eck geom=connectivity||chair_ts_guess_lh2313_modredundant||0,1|C,1.404 9723447,-0.0004095754,0.3144809714|H,1.7706202653,-0.0003189632,1.3263 127885|C,0.9835960293,1.2055711449,-0.2311983885|H,1.2950702257,2.1251 876455,0.2324657654|H,0.856985271,1.2774151921,-1.2955171419|C,0.98340 64163,-1.2064341775,-0.2311294301|H,1.2948627759,-2.1260321639,0.23265 21646|H,0.8570781881,-1.2784190766,-1.2955206648|C,-1.4049281997,0.000 1203206,-0.3145392885|H,-1.7705672863,0.0003681704,-1.3263743462|C,-0. 9831015366,1.2059319462,0.2311661214|H,-1.294234435,2.1256753297,-0.23 24751854|H,-0.856459746,1.2777037045,1.2954860301|C,-0.9838114583,-1.2 060716212,0.2310485704|H,-1.295606753,-2.1255453304,-0.2327514907|H,-0 .8575160614,-1.2781230457,1.2954393542||Version=EM64W-G09RevD.01|State =1-A|HF=-231.6193223|RMSD=8.761e-009|RMSF=4.147e-005|Dipole=0.0000037, 0.0002217,0.0000007|Quadrupole=-4.0969588,2.4684365,1.6285224,0.001206 5,1.3589661,-0.0002421|PG=C01 [X(C6H10)]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 16:58:22 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" ---------------------------------- chair_ts_guess_lh2313_modredundant ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4049723447,-0.0004095754,0.3144809714 H,0,1.7706202653,-0.0003189632,1.3263127885 C,0,0.9835960293,1.2055711449,-0.2311983885 H,0,1.2950702257,2.1251876455,0.2324657654 H,0,0.856985271,1.2774151921,-1.2955171419 C,0,0.9834064163,-1.2064341775,-0.2311294301 H,0,1.2948627759,-2.1260321639,0.2326521646 H,0,0.8570781881,-1.2784190766,-1.2955206648 C,0,-1.4049281997,0.0001203206,-0.3145392885 H,0,-1.7705672863,0.0003681704,-1.3263743462 C,0,-0.9831015366,1.2059319462,0.2311661214 H,0,-1.294234435,2.1256753297,-0.2324751854 H,0,-0.856459746,1.2777037045,1.2954860301 C,0,-0.9838114583,-1.2060716212,0.2310485704 H,0,-1.295606753,-2.1255453304,-0.2327514907 H,0,-0.8575160614,-1.2781230457,1.2954393542 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3891 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3891 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1937 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2017 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4871 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0067 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.882 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8612 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.823 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5461 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4306 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0014 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.881 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8548 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8179 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5655 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4389 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1937 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.2017 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4869 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8612 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5462 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4304 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0068 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.882 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.823 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8548 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5653 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4392 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0014 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8808 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8179 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0578 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4974 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2289 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7459 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8145 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4592 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0633 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4802 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2405 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7498 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8333 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.446 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.996 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8914 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.3591 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8913 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2132 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.5362 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.3592 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.5362 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2857 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9733 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.8678 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -66.3817 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.8678 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2378 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5128 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -66.3817 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5127 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2633 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2283 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0586 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4982 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4593 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7462 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8142 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2399 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0637 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4805 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4461 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7496 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8335 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404972 -0.000410 0.314481 2 1 0 1.770620 -0.000319 1.326313 3 6 0 0.983596 1.205571 -0.231198 4 1 0 1.295070 2.125188 0.232466 5 1 0 0.856985 1.277415 -1.295517 6 6 0 0.983406 -1.206434 -0.231129 7 1 0 1.294863 -2.126032 0.232652 8 1 0 0.857078 -1.278419 -1.295521 9 6 0 -1.404928 0.000120 -0.314539 10 1 0 -1.770567 0.000368 -1.326374 11 6 0 -0.983102 1.205932 0.231166 12 1 0 -1.294234 2.125675 -0.232475 13 1 0 -0.856460 1.277704 1.295486 14 6 0 -0.983811 -1.206072 0.231049 15 1 0 -1.295607 -2.125545 -0.232751 16 1 0 -0.857516 -1.278123 1.295439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389141 2.121183 0.000000 4 H 2.130016 2.437299 1.075962 0.000000 5 H 2.127256 3.056358 1.074228 1.801491 0.000000 6 C 1.389210 2.121331 2.412005 3.378129 2.705256 7 H 2.130045 2.437436 3.378110 4.251220 3.756393 8 H 2.127346 3.056486 2.705364 3.756477 2.555834 9 C 2.879446 3.574424 2.676771 3.479241 2.776698 10 H 3.574417 4.424563 3.199584 4.042644 2.921615 11 C 2.676770 3.199589 2.020317 2.456644 2.392027 12 H 3.479241 4.042648 2.456645 2.630716 2.545064 13 H 2.776692 2.921616 2.392023 2.545058 3.106315 14 C 2.677101 3.200053 3.146488 4.036161 3.447701 15 H 3.479769 4.043392 4.036224 4.999677 4.164524 16 H 2.777352 2.922471 3.448051 4.164861 4.022853 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074276 1.801504 0.000000 9 C 2.677102 3.479772 2.777348 0.000000 10 H 3.200048 4.043390 2.922459 1.075873 0.000000 11 C 3.146487 4.036225 3.448048 1.389141 2.121183 12 H 4.036162 4.999678 4.164861 2.130017 2.437302 13 H 3.447695 4.164519 4.022846 2.127256 3.056359 14 C 2.020781 2.457374 2.392597 1.389210 2.121332 15 H 2.457370 2.631945 2.545811 2.130046 2.437439 16 H 2.392603 2.545820 3.106913 2.127345 3.056486 11 12 13 14 15 11 C 0.000000 12 H 1.075962 0.000000 13 H 1.074228 1.801491 0.000000 14 C 2.412004 3.378129 2.705251 0.000000 15 H 3.378109 4.251221 3.756390 1.075992 0.000000 16 H 2.705361 3.756473 2.555827 1.074276 1.801504 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 1.412701 -0.000064 -0.277627 2 1 0 1.804708 -0.000232 -1.279542 3 6 0 0.976965 -1.205962 0.256842 4 1 0 1.300301 -2.125640 -0.198506 5 1 0 0.822526 -1.277773 1.317482 6 6 0 0.977219 1.206043 0.256755 7 1 0 1.300876 2.125579 -0.198720 8 1 0 0.823087 1.278062 1.317475 9 6 0 -1.412702 -0.000074 0.277629 10 1 0 -1.804700 -0.000245 1.279547 11 6 0 -0.976956 -1.205969 -0.256842 12 1 0 -1.300286 -2.125650 0.198501 13 1 0 -0.822513 -1.277774 -1.317482 14 6 0 -0.977228 1.206035 -0.256756 15 1 0 -1.300888 2.125570 0.198719 16 1 0 -0.823102 1.278053 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916619 4.0330854 2.4717078 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7639988251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322317 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.87D-10 5.73D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.81D-11 2.82D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.53D-12 5.27D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.43D-14 8.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 303 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17060 -11.16998 -11.16990 -11.16969 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03231 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65473 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52884 -0.50797 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14418 0.20675 0.28000 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34110 0.37758 0.38025 Alpha virt. eigenvalues -- 0.38459 0.38824 0.41871 0.53031 0.53985 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88848 0.89369 Alpha virt. eigenvalues -- 0.93594 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07500 1.09167 1.12129 1.14690 1.20030 Alpha virt. eigenvalues -- 1.26121 1.28958 1.29577 1.31547 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38371 1.40626 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45973 1.48851 1.61268 1.62734 1.67704 Alpha virt. eigenvalues -- 1.77727 1.95841 2.00044 2.28253 2.30800 Alpha virt. eigenvalues -- 2.75436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303734 0.407704 0.438371 -0.044496 -0.049724 0.438485 2 H 0.407704 0.468684 -0.042380 -0.002379 0.002274 -0.042350 3 C 0.438371 -0.042380 5.373342 0.387650 0.397100 -0.112954 4 H -0.044496 -0.002379 0.387650 0.471775 -0.024066 0.003389 5 H -0.049724 0.002274 0.397100 -0.024066 0.474356 0.000556 6 C 0.438485 -0.042350 -0.112954 0.003389 0.000556 5.372981 7 H -0.044503 -0.002380 0.003390 -0.000062 -0.000042 0.387642 8 H -0.049729 0.002273 0.000554 -0.000042 0.001855 0.397091 9 C -0.052581 0.000009 -0.055809 0.001085 -0.006391 -0.055744 10 H 0.000009 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055809 0.000216 0.093348 -0.010577 -0.021017 -0.018478 12 H 0.001085 -0.000016 -0.010577 -0.000293 -0.000564 0.000187 13 H -0.006391 0.000398 -0.021017 -0.000564 0.000960 0.000461 14 C -0.055744 0.000217 -0.018478 0.000187 0.000461 0.093347 15 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010545 16 H -0.006382 0.000396 0.000460 -0.000011 -0.000005 -0.020979 7 8 9 10 11 12 1 C -0.044503 -0.049729 -0.052581 0.000009 -0.055809 0.001085 2 H -0.002380 0.002273 0.000009 0.000004 0.000216 -0.000016 3 C 0.003390 0.000554 -0.055809 0.000216 0.093348 -0.010577 4 H -0.000062 -0.000042 0.001085 -0.000016 -0.010577 -0.000293 5 H -0.000042 0.001855 -0.006391 0.000398 -0.021017 -0.000564 6 C 0.387642 0.397091 -0.055744 0.000217 -0.018478 0.000187 7 H 0.471814 -0.024079 0.001082 -0.000016 0.000187 0.000000 8 H -0.024079 0.474383 -0.006382 0.000396 0.000460 -0.000011 9 C 0.001082 -0.006382 5.303734 0.407704 0.438371 -0.044496 10 H -0.000016 0.000396 0.407704 0.468685 -0.042380 -0.002378 11 C 0.000187 0.000460 0.438371 -0.042380 5.373342 0.387650 12 H 0.000000 -0.000011 -0.044496 -0.002378 0.387650 0.471774 13 H -0.000011 -0.000005 -0.049725 0.002274 0.397099 -0.024066 14 C -0.010545 -0.020979 0.438486 -0.042350 -0.112955 0.003389 15 H -0.000291 -0.000562 -0.044503 -0.002380 0.003390 -0.000062 16 H -0.000562 0.000957 -0.049729 0.002273 0.000554 -0.000042 13 14 15 16 1 C -0.006391 -0.055744 0.001082 -0.006382 2 H 0.000398 0.000217 -0.000016 0.000396 3 C -0.021017 -0.018478 0.000187 0.000460 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093347 -0.010545 -0.020979 7 H -0.000011 -0.010545 -0.000291 -0.000562 8 H -0.000005 -0.020979 -0.000562 0.000957 9 C -0.049725 0.438486 -0.044503 -0.049729 10 H 0.002274 -0.042350 -0.002380 0.002273 11 C 0.397099 -0.112955 0.003390 0.000554 12 H -0.024066 0.003389 -0.000062 -0.000042 13 H 0.474356 0.000556 -0.000042 0.001855 14 C 0.000556 5.372981 0.387642 0.397091 15 H -0.000042 0.387642 0.471814 -0.024079 16 H 0.001855 0.397091 -0.024079 0.474383 Mulliken charges: 1 1 C -0.225111 2 H 0.207347 3 C -0.433403 4 H 0.218419 5 H 0.223860 6 C -0.433306 7 H 0.218375 8 H 0.223819 9 C -0.225111 10 H 0.207346 11 C -0.433402 12 H 0.218419 13 H 0.223860 14 C -0.433306 15 H 0.218376 16 H 0.223819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008875 6 C 0.008888 9 C -0.017764 11 C 0.008876 14 C 0.008888 APT charges: 1 1 C -0.212332 2 H 0.027475 3 C 0.084125 4 H 0.017973 5 H -0.009682 6 C 0.084199 7 H 0.017949 8 H -0.009708 9 C -0.212334 10 H 0.027476 11 C 0.084128 12 H 0.017973 13 H -0.009682 14 C 0.084200 15 H 0.017949 16 H -0.009709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184857 3 C 0.092417 6 C 0.092439 9 C -0.184859 11 C 0.092419 14 C 0.092440 Electronic spatial extent (au): = 569.8743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6445 ZZ= -36.8752 XY= 0.0000 XZ= -2.0269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3201 ZZ= 2.0895 XY= 0.0000 XZ= -2.0269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0036 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0034 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6882 YYYY= -308.1714 ZZZZ= -86.4949 XXXY= -0.0002 XXXZ= -13.2486 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6566 ZZZY= 0.0000 XXYY= -111.4938 XXZZ= -73.4672 YYZZ= -68.8117 XXYZ= 0.0000 YYXZ= -4.0265 ZZXY= 0.0000 N-N= 2.317639988251D+02 E-N=-1.001869514946D+03 KE= 2.312275760336D+02 Exact polarizability: 64.163 0.000 70.932 -5.801 0.000 49.762 Approx polarizability: 63.870 0.000 69.181 -7.398 0.000 45.875 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 --- -817.7620 -8.6122 -6.0073 0.0008 0.0008 0.0010 Low frequencies --- 4.9779 209.3581 395.9436 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0405793 2.5567833 0.4522826 Diagonal vibrational hyperpolarizability: 0.0005947 -0.0148793 -0.0001872 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 -- -817.7620 209.3580 395.9436 Red. masses -- 9.8843 2.2190 6.7650 Frc consts -- 3.8945 0.0573 0.6249 IR Inten -- 5.8524 1.5747 0.0000 Raman Activ -- 0.0001 0.0000 16.9077 Depolar (P) -- 0.4172 0.7488 0.3832 Depolar (U) -- 0.5887 0.8564 0.5541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.24 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.1963 422.0957 497.1035 Red. masses -- 4.3757 1.9985 1.8038 Frc consts -- 0.4530 0.2098 0.2626 IR Inten -- 0.0004 6.3701 0.0000 Raman Activ -- 17.2239 0.0008 3.8783 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1096 574.7116 876.2691 Red. masses -- 1.5777 2.6390 1.6026 Frc consts -- 0.2593 0.5136 0.7250 IR Inten -- 1.2897 0.0000 171.5739 Raman Activ -- 0.0000 36.2035 0.0000 Depolar (P) -- 0.7500 0.7495 0.7493 Depolar (U) -- 0.8571 0.8568 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.7335 905.3257 909.6594 Red. masses -- 1.3908 1.1814 1.1447 Frc consts -- 0.6299 0.5705 0.5581 IR Inten -- 0.0000 30.1642 0.0007 Raman Activ -- 9.7656 0.0000 0.7400 Depolar (P) -- 0.7222 0.4983 0.7500 Depolar (U) -- 0.8387 0.6652 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 16 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1474 1087.4170 1097.2640 Red. masses -- 1.2973 1.9451 1.2725 Frc consts -- 0.7939 1.3551 0.9026 IR Inten -- 3.4914 0.0000 38.5261 Raman Activ -- 0.0000 36.3475 0.0001 Depolar (P) -- 0.2325 0.1284 0.7497 Depolar (U) -- 0.3773 0.2276 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 8 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.24 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4989 1135.5362 1137.3235 Red. masses -- 1.0524 1.7032 1.0261 Frc consts -- 0.7606 1.2940 0.7820 IR Inten -- 0.0006 4.2365 2.7677 Raman Activ -- 3.5583 0.0000 0.0000 Depolar (P) -- 0.7500 0.7498 0.1132 Depolar (U) -- 0.8571 0.8570 0.2033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 0.24 -0.12 -0.06 8 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.27 0.10 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0264 1221.9901 1247.3686 Red. masses -- 1.2574 1.1710 1.2330 Frc consts -- 1.0055 1.0303 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9469 12.6018 7.7173 Depolar (P) -- 0.6640 0.0858 0.7500 Depolar (U) -- 0.7981 0.1580 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 0.00 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1777 1367.9625 1391.6427 Red. masses -- 1.3423 1.4589 1.8722 Frc consts -- 1.2699 1.6085 2.1363 IR Inten -- 6.2033 2.9248 0.0000 Raman Activ -- 0.0001 0.0001 23.8944 Depolar (P) -- 0.7500 0.2702 0.2105 Depolar (U) -- 0.8571 0.4254 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.40 0.08 0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9634 1414.5232 1575.3393 Red. masses -- 1.3652 1.9613 1.4005 Frc consts -- 1.6035 2.3122 2.0478 IR Inten -- 0.0009 1.1737 4.9171 Raman Activ -- 26.0775 0.0215 0.0000 Depolar (P) -- 0.7500 0.7500 0.6880 Depolar (U) -- 0.8571 0.8571 0.8151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.19 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 7 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 -0.08 0.21 0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.19 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 15 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 -0.08 -0.21 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0313 1677.8095 1679.5221 Red. masses -- 1.2436 1.4333 1.2235 Frc consts -- 1.8899 2.3772 2.0333 IR Inten -- 0.0000 0.1985 11.5098 Raman Activ -- 18.3216 0.0001 0.0000 Depolar (P) -- 0.7500 0.7347 0.7500 Depolar (U) -- 0.8571 0.8471 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7647 1732.2400 3299.1611 Red. masses -- 1.2188 2.5210 1.0604 Frc consts -- 2.0286 4.4570 6.8000 IR Inten -- 0.0000 0.0000 17.7313 Raman Activ -- 18.7622 3.3357 3.3572 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8551 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.25 3 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 0.02 0.00 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.08 -0.22 -0.12 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.03 -0.01 0.16 6 6 -0.01 0.06 0.03 -0.02 0.12 0.03 -0.01 -0.04 -0.01 7 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.13 0.39 -0.20 8 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.06 0.01 0.33 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 11 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.08 0.22 -0.12 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.03 0.01 0.16 14 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 -0.01 0.04 -0.01 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.13 -0.39 -0.20 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.06 -0.01 0.33 34 35 36 A A A Frequencies -- 3299.7490 3303.9549 3306.0754 Red. masses -- 1.0590 1.0635 1.0571 Frc consts -- 6.7937 6.8400 6.8077 IR Inten -- 1.3017 0.1814 41.9520 Raman Activ -- 45.1368 146.9221 0.5540 Depolar (P) -- 0.7500 0.2734 0.3907 Depolar (U) -- 0.8571 0.4294 0.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.03 0.00 -0.07 0.14 0.00 -0.36 -0.01 0.00 0.03 3 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 4 1 -0.13 0.39 0.21 -0.09 0.27 0.14 0.11 -0.33 -0.17 5 1 0.06 0.02 -0.38 0.04 0.01 -0.21 -0.06 -0.02 0.35 6 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.08 0.23 -0.12 -0.11 -0.31 0.16 -0.10 -0.29 0.15 8 1 -0.04 0.01 0.24 0.05 -0.01 -0.25 0.05 -0.01 -0.32 9 6 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.03 0.00 -0.07 -0.14 0.00 0.36 0.01 0.00 -0.03 11 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 12 1 -0.13 -0.39 0.21 0.09 0.27 -0.14 -0.11 -0.33 0.17 13 1 0.06 -0.02 -0.38 -0.04 0.01 0.21 0.06 -0.02 -0.35 14 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.08 -0.23 -0.12 0.11 -0.31 -0.16 0.10 -0.29 -0.15 16 1 -0.04 -0.01 0.24 -0.05 -0.01 0.25 -0.05 -0.01 0.32 37 38 39 A A A Frequencies -- 3316.7028 3319.3132 3372.4842 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0495 7.0333 7.4693 IR Inten -- 26.6129 0.0033 6.3184 Raman Activ -- 0.0017 321.3913 0.1542 Depolar (P) -- 0.7479 0.1401 0.6126 Depolar (U) -- 0.8558 0.2457 0.7598 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 -0.01 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.08 0.04 -0.04 0.13 0.06 -0.10 0.28 0.14 5 1 0.04 0.01 -0.22 0.04 0.02 -0.27 -0.06 -0.03 0.35 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.15 8 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.37 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.01 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.08 0.04 0.04 0.13 -0.06 0.10 0.28 -0.14 13 1 0.04 -0.01 -0.22 -0.04 0.02 0.27 0.06 -0.03 -0.35 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.30 0.15 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.37 40 41 42 A A A Frequencies -- 3378.1212 3378.4626 3382.9896 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4888 7.4996 IR Inten -- 0.0069 0.0851 43.1340 Raman Activ -- 124.9176 93.1852 0.1765 Depolar (P) -- 0.6425 0.7500 0.7500 Depolar (U) -- 0.7824 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 -0.09 0.28 0.14 5 1 0.06 0.03 -0.36 0.05 0.02 -0.36 -0.06 -0.03 0.38 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.09 0.27 -0.13 -0.10 -0.29 0.14 -0.09 -0.26 0.12 8 1 0.06 -0.03 -0.33 -0.06 0.03 0.39 -0.05 0.03 0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.10 -0.29 0.14 0.09 0.27 -0.13 -0.09 -0.28 0.14 13 1 -0.06 0.03 0.36 0.05 -0.02 -0.36 -0.06 0.03 0.38 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.09 0.27 0.13 -0.10 0.29 0.14 -0.09 0.26 0.12 16 1 -0.06 -0.03 0.33 -0.06 -0.03 0.39 -0.05 -0.03 0.35 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.04750 447.48400 730.15960 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22036 0.19356 0.11862 Rotational constants (GHZ): 4.59166 4.03309 2.47171 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.5 (Joules/Mol) 95.77426 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.22 569.67 603.13 607.30 715.22 (Kelvin) 759.83 826.88 1260.75 1261.42 1302.56 1308.80 1466.32 1564.55 1578.72 1593.44 1633.78 1636.35 1676.21 1758.17 1794.68 1823.18 1968.19 2002.26 2031.50 2035.18 2266.56 2310.72 2413.99 2416.45 2418.24 2492.30 4746.75 4747.60 4753.65 4756.70 4771.99 4775.75 4852.25 4860.36 4860.85 4867.36 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157986 Thermal correction to Enthalpy= 0.158930 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.848 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.886 7.780 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811020D-57 -57.090968 -131.456813 Total V=0 0.129410D+14 13.111966 30.191418 Vib (Bot) 0.216306D-69 -69.664932 -160.409435 Vib (Bot) 1 0.948936D+00 -0.022763 -0.052414 Vib (Bot) 2 0.451488D+00 -0.345353 -0.795205 Vib (Bot) 3 0.419129D+00 -0.377653 -0.869577 Vib (Bot) 4 0.415327D+00 -0.381610 -0.878689 Vib (Bot) 5 0.331471D+00 -0.479555 -1.104216 Vib (Bot) 6 0.303366D+00 -0.518033 -1.192816 Vib (Bot) 7 0.266548D+00 -0.574224 -1.322200 Vib (V=0) 0.345146D+01 0.538003 1.238797 Vib (V=0) 1 0.157260D+01 0.196619 0.452733 Vib (V=0) 2 0.117368D+01 0.069549 0.160142 Vib (V=0) 3 0.115243D+01 0.061616 0.141875 Vib (V=0) 4 0.115000D+01 0.060697 0.139760 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108483D+01 0.035363 0.081427 Vib (V=0) 7 0.106661D+01 0.028006 0.064486 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108167 11.761988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032363 -0.000067473 0.000028661 2 1 -0.000016943 -0.000012510 -0.000015884 3 6 -0.000045658 0.000141450 -0.000022562 4 1 0.000031274 0.000025689 -0.000013176 5 1 0.000015158 -0.000002600 -0.000007920 6 6 0.000016572 -0.000086246 0.000002362 7 1 -0.000002625 -0.000011735 -0.000010861 8 1 -0.000015642 0.000013506 0.000031554 9 6 0.000033251 -0.000067454 -0.000028782 10 1 0.000016522 -0.000012533 0.000016080 11 6 0.000045666 0.000141419 0.000022621 12 1 -0.000031107 0.000025763 0.000013020 13 1 -0.000015580 -0.000002541 0.000007988 14 6 -0.000016920 -0.000086399 -0.000002254 15 1 0.000002439 -0.000011738 0.000010837 16 1 0.000015955 0.000013404 -0.000031683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141450 RMS 0.000041476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149629 RMS 0.000030933 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07441 0.00546 0.01088 0.01453 0.01664 Eigenvalues --- 0.02073 0.02901 0.03079 0.04510 0.04662 Eigenvalues --- 0.04987 0.05231 0.06164 0.06299 0.06413 Eigenvalues --- 0.06667 0.06716 0.06841 0.07154 0.08322 Eigenvalues --- 0.08363 0.08704 0.10409 0.12711 0.13930 Eigenvalues --- 0.16253 0.17256 0.18091 0.36671 0.38829 Eigenvalues --- 0.38923 0.39060 0.39134 0.39257 0.39263 Eigenvalues --- 0.39638 0.39716 0.39818 0.39827 0.47186 Eigenvalues --- 0.51500 0.54433 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R3 R2 1 -0.55180 0.55153 0.14742 0.14742 -0.14738 R11 D35 D4 D41 D10 1 -0.14738 -0.11273 -0.11273 -0.11260 -0.11260 Angle between quadratic step and forces= 57.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027487 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R2 2.62510 0.00015 0.00000 0.00024 0.00024 2.62534 R3 2.62523 0.00006 0.00000 0.00011 0.00011 2.62534 R4 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R5 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R6 3.81785 0.00000 0.00000 0.00022 0.00022 3.81806 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 R9 3.81872 -0.00005 0.00000 -0.00066 -0.00066 3.81806 R10 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R11 2.62510 0.00015 0.00000 0.00024 0.00024 2.62534 R12 2.62523 0.00006 0.00000 0.00011 0.00011 2.62534 R13 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R14 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 A1 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A2 2.06301 -0.00003 0.00000 -0.00018 -0.00018 2.06283 A3 2.10290 0.00005 0.00000 0.00025 0.00025 2.10314 A4 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A5 2.07488 -0.00002 0.00000 -0.00014 -0.00014 2.07474 A6 1.77781 -0.00003 0.00000 -0.00019 -0.00019 1.77762 A7 1.98659 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A8 1.75486 0.00002 0.00000 0.00042 0.00042 1.75528 A9 1.68303 0.00003 0.00000 0.00013 0.00013 1.68316 A10 2.07697 0.00002 0.00000 0.00011 0.00011 2.07707 A11 2.07486 -0.00002 0.00000 -0.00012 -0.00012 2.07474 A12 1.77770 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A13 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A14 1.75520 0.00000 0.00000 0.00009 0.00009 1.75528 A15 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A16 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A17 2.06301 -0.00003 0.00000 -0.00018 -0.00018 2.06283 A18 2.10289 0.00005 0.00000 0.00025 0.00025 2.10314 A19 1.77781 -0.00003 0.00000 -0.00019 -0.00019 1.77762 A20 1.75486 0.00002 0.00000 0.00042 0.00042 1.75528 A21 1.68303 0.00003 0.00000 0.00013 0.00013 1.68316 A22 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A23 2.07488 -0.00002 0.00000 -0.00014 -0.00014 2.07474 A24 1.98659 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A25 1.77770 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A26 1.75519 0.00000 0.00000 0.00009 0.00009 1.75528 A27 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A28 2.07697 0.00002 0.00000 0.00011 0.00011 2.07707 A29 2.07486 -0.00002 0.00000 -0.00012 -0.00012 2.07474 A30 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 D1 0.31517 0.00002 0.00000 0.00040 0.00040 0.31556 D2 2.87102 0.00000 0.00000 0.00001 0.00001 2.87103 D3 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D4 3.10225 0.00003 0.00000 0.00043 0.00043 3.10268 D5 -0.62508 0.00001 0.00000 0.00005 0.00005 -0.62503 D6 1.19484 0.00002 0.00000 0.00004 0.00004 1.19487 D7 -0.31526 0.00000 0.00000 -0.00030 -0.00030 -0.31556 D8 -2.87072 -0.00001 0.00000 -0.00031 -0.00031 -2.87103 D9 1.59245 0.00001 0.00000 -0.00020 -0.00020 1.59224 D10 -3.10232 -0.00001 0.00000 -0.00036 -0.00036 -3.10268 D11 0.62541 -0.00003 0.00000 -0.00038 -0.00038 0.62503 D12 -1.19461 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D13 -0.95986 0.00004 0.00000 0.00036 0.00036 -0.95950 D14 -3.10479 0.00002 0.00000 0.00026 0.00026 -3.10453 D15 1.15818 0.00002 0.00000 0.00021 0.00021 1.15839 D16 -3.10479 0.00002 0.00000 0.00025 0.00025 -3.10453 D17 1.03347 0.00000 0.00000 0.00015 0.00015 1.03362 D18 -0.98674 0.00000 0.00000 0.00010 0.00010 -0.98664 D19 1.15819 0.00002 0.00000 0.00021 0.00021 1.15839 D20 -0.98674 0.00000 0.00000 0.00010 0.00010 -0.98664 D21 -3.00695 -0.00001 0.00000 0.00005 0.00005 -3.00690 D22 0.95947 -0.00003 0.00000 0.00003 0.00003 0.95950 D23 3.10438 -0.00001 0.00000 0.00016 0.00016 3.10453 D24 -1.15858 -0.00001 0.00000 0.00019 0.00019 -1.15839 D25 3.10438 -0.00001 0.00000 0.00016 0.00016 3.10453 D26 -1.03389 0.00001 0.00000 0.00028 0.00028 -1.03362 D27 0.98633 0.00001 0.00000 0.00031 0.00031 0.98664 D28 -1.15858 -0.00001 0.00000 0.00019 0.00019 -1.15839 D29 0.98633 0.00001 0.00000 0.00031 0.00031 0.98664 D30 3.00656 0.00000 0.00000 0.00034 0.00034 3.00690 D31 -1.59223 0.00000 0.00000 -0.00001 -0.00001 -1.59224 D32 0.31518 0.00002 0.00000 0.00038 0.00038 0.31556 D33 2.87104 0.00000 0.00000 0.00000 0.00000 2.87103 D34 1.19484 0.00002 0.00000 0.00003 0.00003 1.19487 D35 3.10226 0.00003 0.00000 0.00043 0.00043 3.10268 D36 -0.62508 0.00001 0.00000 0.00004 0.00004 -0.62503 D37 1.59244 0.00001 0.00000 -0.00019 -0.00019 1.59224 D38 -0.31527 0.00001 0.00000 -0.00029 -0.00029 -0.31556 D39 -2.87073 -0.00001 0.00000 -0.00031 -0.00031 -2.87103 D40 -1.19461 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D41 -3.10232 -0.00001 0.00000 -0.00037 -0.00037 -3.10268 D42 0.62541 -0.00003 0.00000 -0.00038 -0.00038 0.62503 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.602810D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3891 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3891 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1937 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2017 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4871 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0067 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.882 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8612 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.823 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5461 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4306 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0014 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.881 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8548 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8179 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5655 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4389 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1937 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.2017 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4869 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8612 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5462 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4304 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0068 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.882 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.823 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8548 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5653 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4392 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0014 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8808 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8179 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0578 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4974 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2289 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7459 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8145 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4592 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0633 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4802 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2405 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7498 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8333 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.446 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.996 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8914 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.3591 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8913 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2132 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.5362 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.3592 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.5362 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2857 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9733 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.8678 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -66.3817 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.8678 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2378 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5128 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -66.3817 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5127 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2633 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2283 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0586 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4982 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4593 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7462 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8142 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2399 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0637 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4805 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4461 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7496 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|LH2313|24-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air_ts_guess_lh2313_modredundant||0,1|C,1.4049723447,-0.0004095754,0.3 144809714|H,1.7706202653,-0.0003189632,1.3263127885|C,0.9835960293,1.2 055711449,-0.2311983885|H,1.2950702257,2.1251876455,0.2324657654|H,0.8 56985271,1.2774151921,-1.2955171419|C,0.9834064163,-1.2064341775,-0.23 11294301|H,1.2948627759,-2.1260321639,0.2326521646|H,0.8570781881,-1.2 784190766,-1.2955206648|C,-1.4049281997,0.0001203206,-0.3145392885|H,- 1.7705672863,0.0003681704,-1.3263743462|C,-0.9831015366,1.2059319462,0 .2311661214|H,-1.294234435,2.1256753297,-0.2324751854|H,-0.856459746,1 .2777037045,1.2954860301|C,-0.9838114583,-1.2060716212,0.2310485704|H, 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 16:58:32 2015.