Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7040. 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 17-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\ guessed ts2_freeze_derivative.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27579 1.24655 0.71134 H -1.06991 1.82348 1.21296 C 0.52682 0.41821 1.42989 H 0.39673 0.30707 2.51516 H 1.47904 0.03092 1.0386 C -0.27579 1.24655 -0.71134 H -1.06991 1.82348 -1.21296 C 0.52682 0.41821 -1.42989 H 1.47904 0.03092 -1.0386 H 0.39673 0.30707 -2.51516 C -0.27579 -1.48741 -0.67863 H 0.52715 -1.97461 -1.25051 H -1.18441 -1.25099 -1.25001 C -0.27579 -1.48741 0.67863 H -1.18441 -1.25099 1.25001 H 0.52715 -1.97461 1.25051 The following ModRedundant input section has been read: B 8 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 estimate D2E/DX2 ! ! R2 R(1,3) 1.3589 estimate D2E/DX2 ! ! R3 R(1,6) 1.4227 estimate D2E/DX2 ! ! R4 R(3,4) 1.0987 estimate D2E/DX2 ! ! R5 R(3,5) 1.0999 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.1023 estimate D2E/DX2 ! ! R8 R(6,8) 1.3589 estimate D2E/DX2 ! ! R9 R(8,9) 1.0999 estimate D2E/DX2 ! ! R10 R(8,10) 1.0987 estimate D2E/DX2 ! ! R11 R(8,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(11,12) 1.0996 estimate D2E/DX2 ! ! R13 R(11,13) 1.0991 estimate D2E/DX2 ! ! R14 R(11,14) 1.3573 estimate D2E/DX2 ! ! R15 R(14,15) 1.0991 estimate D2E/DX2 ! ! R16 R(14,16) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2582 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.0691 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9224 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.9341 estimate D2E/DX2 ! ! A5 A(1,3,5) 122.5364 estimate D2E/DX2 ! ! A6 A(1,3,14) 97.5825 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.7267 estimate D2E/DX2 ! ! A8 A(4,3,14) 101.9171 estimate D2E/DX2 ! ! A9 A(5,3,14) 83.6477 estimate D2E/DX2 ! ! A10 A(1,6,7) 117.0691 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.9224 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.2582 estimate D2E/DX2 ! ! A13 A(6,8,9) 122.5364 estimate D2E/DX2 ! ! A14 A(6,8,10) 120.9341 estimate D2E/DX2 ! ! A15 A(6,8,11) 97.5825 estimate D2E/DX2 ! ! A16 A(9,8,10) 114.7267 estimate D2E/DX2 ! ! A17 A(9,8,11) 83.6477 estimate D2E/DX2 ! ! A18 A(10,8,11) 101.9171 estimate D2E/DX2 ! ! A19 A(8,11,12) 86.5478 estimate D2E/DX2 ! ! A20 A(8,11,13) 86.4308 estimate D2E/DX2 ! ! A21 A(8,11,14) 109.9674 estimate D2E/DX2 ! ! A22 A(12,11,13) 115.3795 estimate D2E/DX2 ! ! A23 A(12,11,14) 121.3374 estimate D2E/DX2 ! ! A24 A(13,11,14) 121.324 estimate D2E/DX2 ! ! A25 A(3,14,11) 109.9674 estimate D2E/DX2 ! ! A26 A(3,14,15) 86.4308 estimate D2E/DX2 ! ! A27 A(3,14,16) 86.5478 estimate D2E/DX2 ! ! A28 A(11,14,15) 121.324 estimate D2E/DX2 ! ! A29 A(11,14,16) 121.3374 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.3795 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.2251 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -163.6733 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 109.0478 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -169.5602 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 26.5414 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -60.7375 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -170.0946 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 170.0946 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D11 D(1,3,14,11) 51.9814 estimate D2E/DX2 ! ! D12 D(1,3,14,15) -70.1281 estimate D2E/DX2 ! ! D13 D(1,3,14,16) 174.151 estimate D2E/DX2 ! ! D14 D(4,3,14,11) 175.9062 estimate D2E/DX2 ! ! D15 D(4,3,14,15) 53.7967 estimate D2E/DX2 ! ! D16 D(4,3,14,16) -61.9242 estimate D2E/DX2 ! ! D17 D(5,3,14,11) -70.0993 estimate D2E/DX2 ! ! D18 D(5,3,14,15) 167.7913 estimate D2E/DX2 ! ! D19 D(5,3,14,16) 52.0704 estimate D2E/DX2 ! ! D20 D(1,6,8,9) -26.5414 estimate D2E/DX2 ! ! D21 D(1,6,8,10) 169.5602 estimate D2E/DX2 ! ! D22 D(1,6,8,11) 60.7375 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 163.6733 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -0.2251 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -109.0478 estimate D2E/DX2 ! ! D26 D(6,8,11,12) -174.151 estimate D2E/DX2 ! ! D27 D(6,8,11,13) 70.1281 estimate D2E/DX2 ! ! D28 D(6,8,11,14) -51.9814 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -52.0704 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -167.7913 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 70.0993 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 61.9242 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -53.7967 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -175.9062 estimate D2E/DX2 ! ! D35 D(8,11,14,3) 0.0 estimate D2E/DX2 ! ! D36 D(8,11,14,15) 98.2548 estimate D2E/DX2 ! ! D37 D(8,11,14,16) -98.408 estimate D2E/DX2 ! ! D38 D(12,11,14,3) 98.408 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -163.3372 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0 estimate D2E/DX2 ! ! D41 D(13,11,14,3) -98.2548 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 163.3372 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275794 1.246554 0.711336 2 1 0 -1.069913 1.823480 1.212961 3 6 0 0.526820 0.418213 1.429893 4 1 0 0.396735 0.307070 2.515162 5 1 0 1.479044 0.030920 1.038596 6 6 0 -0.275794 1.246554 -0.711336 7 1 0 -1.069913 1.823480 -1.212961 8 6 0 0.526820 0.418213 -1.429893 9 1 0 1.479044 0.030920 -1.038596 10 1 0 0.396735 0.307070 -2.515162 11 6 0 -0.275794 -1.487413 -0.678627 12 1 0 0.527155 -1.974613 -1.250508 13 1 0 -1.184408 -1.250989 -1.250007 14 6 0 -0.275794 -1.487413 0.678627 15 1 0 -1.184408 -1.250989 1.250007 16 1 0 0.527155 -1.974613 1.250508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102313 0.000000 3 C 1.358919 2.138080 0.000000 4 H 2.142129 2.479170 1.098674 0.000000 5 H 2.159704 3.121034 1.099927 1.851459 0.000000 6 C 1.422673 2.160182 2.432119 3.427130 2.760342 7 H 2.160182 2.425922 3.392493 4.283627 3.844471 8 C 2.432119 3.392493 2.859787 3.948764 2.673980 9 H 2.760342 3.844471 2.673980 3.725165 2.077192 10 H 3.427130 4.283627 3.948764 5.030325 3.725165 11 C 3.067014 3.894964 2.953211 3.724614 2.886806 12 H 3.856096 4.800501 3.593072 4.404924 3.188770 13 H 3.303054 3.941025 3.591156 4.370819 3.738311 14 C 2.734163 3.446469 2.200000 2.654303 2.348269 15 H 2.711728 3.076823 2.397268 2.555030 2.963438 16 H 3.363235 4.120382 2.399541 2.611980 2.230059 6 7 8 9 10 6 C 0.000000 7 H 1.102313 0.000000 8 C 1.358919 2.138080 0.000000 9 H 2.159704 3.121034 1.099927 0.000000 10 H 2.142129 2.479170 1.098674 1.851459 0.000000 11 C 2.734163 3.446469 2.200000 2.348269 2.654303 12 H 3.363235 4.120382 2.399541 2.230059 2.611980 13 H 2.711728 3.076823 2.397268 2.963438 2.555030 14 C 3.067014 3.894964 2.953211 2.886806 3.724614 15 H 3.303054 3.941025 3.591156 3.738311 4.370819 16 H 3.856096 4.800501 3.593072 3.188770 4.404924 11 12 13 14 15 11 C 0.000000 12 H 1.099608 0.000000 13 H 1.099068 1.858247 0.000000 14 C 1.357254 2.145612 2.145019 0.000000 15 H 2.145019 3.115390 2.500014 1.099068 0.000000 16 H 2.145612 2.501015 3.115390 1.099608 1.858247 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275794 -1.246554 0.711336 2 1 0 1.069913 -1.823480 1.212961 3 6 0 -0.526820 -0.418213 1.429893 4 1 0 -0.396735 -0.307070 2.515162 5 1 0 -1.479044 -0.030920 1.038596 6 6 0 0.275794 -1.246554 -0.711336 7 1 0 1.069913 -1.823480 -1.212961 8 6 0 -0.526820 -0.418213 -1.429893 9 1 0 -1.479044 -0.030920 -1.038596 10 1 0 -0.396735 -0.307070 -2.515162 11 6 0 0.275794 1.487413 -0.678627 12 1 0 -0.527155 1.974613 -1.250508 13 1 0 1.184408 1.250989 -1.250007 14 6 0 0.275794 1.487413 0.678627 15 1 0 1.184408 1.250989 1.250007 16 1 0 -0.527155 1.974613 1.250508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194173 3.7948544 2.4170156 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9703908896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=8.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.107453563581 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.36492 -1.17900 -1.11583 -0.88814 -0.80712 Alpha occ. eigenvalues -- -0.68739 -0.62040 -0.58473 -0.53733 -0.51323 Alpha occ. eigenvalues -- -0.50275 -0.46202 -0.45513 -0.43831 -0.42433 Alpha occ. eigenvalues -- -0.33278 -0.32736 Alpha virt. eigenvalues -- 0.02105 0.04184 0.10182 0.15065 0.15445 Alpha virt. eigenvalues -- 0.15580 0.16172 0.16756 0.16921 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19141 0.20780 0.20783 0.21363 Alpha virt. eigenvalues -- 0.21645 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159983 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176965 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.894300 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.886917 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159983 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878436 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.176965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886917 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894300 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893268 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888820 0.000000 0.000000 0.000000 14 C 0.000000 4.221312 0.000000 0.000000 15 H 0.000000 0.000000 0.888820 0.000000 16 H 0.000000 0.000000 0.000000 0.893268 Mulliken charges: 1 1 C -0.159983 2 H 0.121564 3 C -0.176965 4 H 0.105700 5 H 0.113083 6 C -0.159983 7 H 0.121564 8 C -0.176965 9 H 0.113083 10 H 0.105700 11 C -0.221312 12 H 0.106732 13 H 0.111180 14 C -0.221312 15 H 0.111180 16 H 0.106732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038419 3 C 0.041818 6 C -0.038419 8 C 0.041818 11 C -0.003399 14 C -0.003399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1363 Y= 0.3922 Z= 0.0000 Tot= 0.4152 N-N= 1.419703908896D+02 E-N=-2.398446642229D+02 KE=-2.139969036394D+01 Symmetry A' KE=-1.298563759436D+01 Symmetry A" KE=-8.414052769587D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000036418 0.000032003 -0.000018222 2 1 0.000003751 0.000001622 -0.000008177 3 6 0.007833348 0.018562007 0.007385145 4 1 0.000006830 -0.000001215 -0.000001937 5 1 0.000016047 -0.000011334 -0.000018853 6 6 -0.000036418 0.000032003 0.000018222 7 1 0.000003751 0.000001622 0.000008177 8 6 0.007833348 0.018562007 -0.007385145 9 1 0.000016047 -0.000011334 0.000018853 10 1 0.000006830 -0.000001215 0.000001937 11 6 -0.007792575 -0.018564493 0.007400976 12 1 -0.000013403 -0.000008023 -0.000013096 13 1 -0.000017580 -0.000010568 -0.000005088 14 6 -0.007792575 -0.018564493 -0.007400976 15 1 -0.000017580 -0.000010568 0.000005088 16 1 -0.000013403 -0.000008023 0.000013096 ------------------------------------------------------------------- Cartesian Forces: Max 0.018564493 RMS 0.006193388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021154466 RMS 0.003193730 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072821 RMS(Int)= 0.00014960 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275617 1.247221 0.711571 2 1 0 -1.069784 1.824231 1.213022 3 6 0 0.527202 0.419288 1.430334 4 1 0 0.397233 0.308396 2.515642 5 1 0 1.479449 0.032040 1.039048 6 6 0 -0.275731 1.246706 -0.711156 7 1 0 -1.069845 1.823542 -1.212892 8 6 0 0.526733 0.418104 -1.429721 9 1 0 1.478985 0.030818 -1.038483 10 1 0 0.396536 0.306863 -2.514967 11 6 0 -0.275900 -1.487915 -0.678963 12 1 0 0.527152 -1.974825 -1.250946 13 1 0 -1.184457 -1.251310 -1.250358 14 6 0 -0.276146 -1.488512 0.678237 15 1 0 -1.184866 -1.252342 1.249553 16 1 0 0.526742 -1.975857 1.250079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102313 0.000000 3 C 1.358901 2.138096 0.000000 4 H 2.142147 2.479257 1.098674 0.000000 5 H 2.159668 3.121027 1.099927 1.851457 0.000000 6 C 1.422727 2.160212 2.432140 3.427176 2.760306 7 H 2.160209 2.425914 3.392511 4.283685 3.844427 8 C 2.432352 3.392662 2.860055 3.949013 2.674236 9 H 2.760608 3.844715 2.674296 3.725459 2.077532 10 H 3.427333 4.283737 3.949064 5.030610 3.725487 11 C 3.068315 3.896174 2.954916 3.726304 2.888438 12 H 3.857135 4.801476 3.594584 4.406491 3.190368 13 H 3.304212 3.942124 3.592601 4.372320 3.739621 14 C 2.735937 3.448206 2.202435 2.656761 2.350400 15 H 2.713665 3.078942 2.399626 2.557718 2.965220 16 H 3.364819 4.122007 2.401918 2.614619 2.232450 6 7 8 9 10 6 C 0.000000 7 H 1.102313 0.000000 8 C 1.358995 2.138068 0.000000 9 H 2.159759 3.121028 1.099927 0.000000 10 H 2.142191 2.479110 1.098674 1.851459 0.000000 11 C 2.734811 3.446909 2.200174 2.348494 2.654112 12 H 3.363667 4.120612 2.399597 2.230185 2.611687 13 H 2.712307 3.077216 2.397350 2.963556 2.554737 14 C 3.067871 3.895643 2.953521 2.887209 3.724570 15 H 3.303960 3.941818 3.591445 3.738678 4.370762 16 H 3.856854 4.801120 3.593380 3.189205 4.404922 11 12 13 14 15 11 C 0.000000 12 H 1.099608 0.000000 13 H 1.099068 1.858247 0.000000 14 C 1.357200 2.145585 2.144941 0.000000 15 H 2.144968 3.115363 2.499911 1.099068 0.000000 16 H 2.145582 2.501025 3.115342 1.099608 1.858246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -1.246708 0.704562 0.295093 2 1 0 -1.814094 1.202717 1.098217 3 6 0 -0.435352 1.427999 -0.520354 4 1 0 -0.328491 2.513895 -0.391921 5 1 0 -0.060770 1.038968 -1.478573 6 6 0 -1.238280 -0.718140 0.294935 7 1 0 -1.799915 -1.223156 1.097818 8 6 0 -0.418257 -1.432005 -0.520434 9 1 0 -0.047988 -1.038525 -1.478512 10 1 0 -0.298975 -2.516628 -0.392180 11 6 0 1.495793 -0.670735 0.252642 12 1 0 1.973345 -1.239922 -0.557981 13 1 0 1.276508 -1.243527 1.164659 14 6 0 1.488847 0.686447 0.253131 15 1 0 1.263645 1.256350 1.165515 16 1 0 1.960477 1.261070 -0.557123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3188400 3.7916642 2.4156474 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9539210020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.505281 0.502439 0.497462 0.494750 Ang= 119.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107348419231 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0050 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 0.000045495 -0.000134817 0.000093868 2 1 0.000000146 -0.000004088 -0.000009926 3 6 0.007737189 0.018580043 0.007322014 4 1 -0.000005266 -0.000022039 -0.000020879 5 1 -0.000060955 -0.000097661 -0.000033710 6 6 0.000066603 -0.000095355 -0.000161679 7 1 -0.000002153 -0.000001589 0.000012216 8 6 0.007773309 0.018789741 -0.007303802 9 1 -0.000006298 -0.000032954 0.000030864 10 1 0.000001481 -0.000001760 0.000005956 11 6 -0.007836219 -0.018652284 0.007550224 12 1 -0.000003210 0.000012975 -0.000015632 13 1 -0.000009062 0.000013371 -0.000013506 14 6 -0.007745324 -0.018514504 -0.007489352 15 1 0.000041185 0.000069224 0.000014241 16 1 0.000003078 0.000091697 0.000019101 ------------------------------------------------------------------- Cartesian Forces: Max 0.018789741 RMS 0.006209549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021196726 RMS 0.003178180 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072821 RMS(Int)= 0.00014960 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275731 1.246706 0.711156 2 1 0 -1.069845 1.823542 1.212892 3 6 0 0.526733 0.418104 1.429721 4 1 0 0.396536 0.306863 2.514967 5 1 0 1.478985 0.030818 1.038483 6 6 0 -0.275617 1.247221 -0.711571 7 1 0 -1.069784 1.824231 -1.213022 8 6 0 0.527202 0.419288 -1.430334 9 1 0 1.479449 0.032040 -1.039048 10 1 0 0.397233 0.308396 -2.515642 11 6 0 -0.276146 -1.488512 -0.678237 12 1 0 0.526742 -1.975857 -1.250079 13 1 0 -1.184866 -1.252342 -1.249553 14 6 0 -0.275900 -1.487915 0.678963 15 1 0 -1.184457 -1.251310 1.250358 16 1 0 0.527152 -1.974825 1.250946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102313 0.000000 3 C 1.358995 2.138068 0.000000 4 H 2.142191 2.479110 1.098674 0.000000 5 H 2.159759 3.121028 1.099927 1.851459 0.000000 6 C 1.422727 2.160209 2.432352 3.427333 2.760608 7 H 2.160212 2.425914 3.392662 4.283737 3.844715 8 C 2.432140 3.392511 2.860055 3.949064 2.674296 9 H 2.760306 3.844427 2.674236 3.725487 2.077532 10 H 3.427176 4.283685 3.949013 5.030610 3.725459 11 C 3.067871 3.895643 2.953521 3.724570 2.887209 12 H 3.856854 4.801120 3.593380 4.404922 3.189205 13 H 3.303960 3.941818 3.591445 4.370762 3.738678 14 C 2.734811 3.446909 2.200174 2.654112 2.348494 15 H 2.712307 3.077216 2.397350 2.554737 2.963556 16 H 3.363667 4.120612 2.399597 2.611687 2.230185 6 7 8 9 10 6 C 0.000000 7 H 1.102313 0.000000 8 C 1.358901 2.138096 0.000000 9 H 2.159668 3.121027 1.099927 0.000000 10 H 2.142147 2.479257 1.098674 1.851457 0.000000 11 C 2.735937 3.448206 2.202435 2.350400 2.656761 12 H 3.364819 4.122007 2.401918 2.232450 2.614619 13 H 2.713665 3.078942 2.399626 2.965220 2.557718 14 C 3.068315 3.896174 2.954916 2.888438 3.726304 15 H 3.304212 3.942124 3.592601 3.739621 4.372320 16 H 3.857135 4.801476 3.594584 3.190368 4.406491 11 12 13 14 15 11 C 0.000000 12 H 1.099608 0.000000 13 H 1.099068 1.858246 0.000000 14 C 1.357200 2.145582 2.144968 0.000000 15 H 2.144941 3.115342 2.499911 1.099068 0.000000 16 H 2.145585 2.501025 3.115363 1.099608 1.858247 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 -1.238280 0.718140 0.294935 2 1 0 -1.799915 1.223156 1.097818 3 6 0 -0.418257 1.432005 -0.520434 4 1 0 -0.298975 2.516628 -0.392180 5 1 0 -0.047988 1.038525 -1.478512 6 6 0 -1.246708 -0.704562 0.295093 7 1 0 -1.814094 -1.202717 1.098217 8 6 0 -0.435352 -1.427999 -0.520354 9 1 0 -0.060770 -1.038968 -1.478573 10 1 0 -0.328491 -2.513895 -0.391921 11 6 0 1.488847 -0.686447 0.253131 12 1 0 1.960477 -1.261070 -0.557123 13 1 0 1.263645 -1.256350 1.165515 14 6 0 1.495793 0.670735 0.252642 15 1 0 1.276508 1.243527 1.164659 16 1 0 1.973345 1.239922 -0.557981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3188400 3.7916642 2.4156474 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9539210020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000174 0.000000 0.005553 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107348419231 A.U. after 9 cycles NFock= 8 Conv=0.77D-08 -V/T= 1.0050 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 0.000066602 -0.000095352 0.000161671 2 1 -0.000002154 -0.000001588 -0.000012216 3 6 0.007773309 0.018789731 0.007303802 4 1 0.000001482 -0.000001760 -0.000005957 5 1 -0.000006298 -0.000032952 -0.000030864 6 6 0.000045490 -0.000134813 -0.000093860 7 1 0.000000146 -0.000004088 0.000009926 8 6 0.007737189 0.018580035 -0.007322013 9 1 -0.000060954 -0.000097660 0.000033709 10 1 -0.000005266 -0.000022039 0.000020878 11 6 -0.007745321 -0.018514497 0.007489343 12 1 0.000003078 0.000091695 -0.000019100 13 1 0.000041185 0.000069223 -0.000014240 14 6 -0.007836217 -0.018652278 -0.007550218 15 1 -0.000009063 0.000013371 0.000013506 16 1 -0.000003210 0.000012974 0.000015632 ------------------------------------------------------------------- Cartesian Forces: Max 0.018789731 RMS 0.006209547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021196721 RMS 0.003178179 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00797 0.00975 0.01546 0.02227 0.02468 Eigenvalues --- 0.02635 0.03386 0.04250 0.05018 0.05174 Eigenvalues --- 0.05485 0.06043 0.06677 0.06731 0.07525 Eigenvalues --- 0.08229 0.08407 0.08423 0.08832 0.09479 Eigenvalues --- 0.09587 0.10230 0.11270 0.15718 0.15837 Eigenvalues --- 0.19872 0.20202 0.20728 0.33428 0.33428 Eigenvalues --- 0.33696 0.33702 0.33737 0.33739 0.33795 Eigenvalues --- 0.33802 0.33834 0.33837 0.39867 0.48981 Eigenvalues --- 0.50391 0.54711 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D20 1 0.56588 0.54509 0.22113 -0.22089 0.20716 D5 D23 D2 D41 A17 1 -0.20122 0.16245 -0.16023 0.11262 -0.11157 RFO step: Lambda0=2.016923063D-02 Lambda=-3.64791066D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.02473169 RMS(Int)= 0.00130508 Iteration 2 RMS(Cart)= 0.00097679 RMS(Int)= 0.00076289 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00076289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08307 -0.00001 0.00000 0.00005 0.00005 2.08312 R2 2.56799 0.00052 0.00000 0.02575 0.02576 2.59374 R3 2.68846 0.00088 0.00000 -0.01755 -0.01754 2.67092 R4 2.07619 0.00000 0.00000 0.00229 0.00229 2.07848 R5 2.07856 0.00002 0.00000 0.00482 0.00482 2.08339 R6 4.15740 0.02115 0.00000 -0.19338 -0.19339 3.96401 R7 2.08307 -0.00001 0.00000 0.00005 0.00005 2.08312 R8 2.56799 0.00052 0.00000 0.02554 0.02554 2.59353 R9 2.07856 0.00002 0.00000 0.00480 0.00480 2.08336 R10 2.07619 0.00000 0.00000 0.00227 0.00227 2.07847 R11 4.15740 0.02115 0.00000 -0.17862 -0.17862 3.97878 R12 2.07796 0.00000 0.00000 0.00366 0.00366 2.08162 R13 2.07694 0.00001 0.00000 0.00301 0.00301 2.07994 R14 2.56484 -0.00093 0.00000 0.02448 0.02447 2.58931 R15 2.07694 0.00001 0.00000 0.00303 0.00303 2.07997 R16 2.07796 0.00000 0.00000 0.00369 0.00369 2.08164 A1 2.09890 -0.00033 0.00000 0.00039 0.00063 2.09953 A2 2.04324 -0.00028 0.00000 0.00197 0.00222 2.04547 A3 2.12795 0.00068 0.00000 -0.00529 -0.00595 2.12199 A4 2.11070 0.00021 0.00000 -0.00599 -0.00716 2.10354 A5 2.13866 -0.00025 0.00000 -0.01192 -0.01436 2.12431 A6 1.70314 0.00046 0.00000 0.02403 0.02410 1.72724 A7 2.00236 -0.00001 0.00000 -0.00862 -0.01059 1.99177 A8 1.77879 -0.00056 0.00000 0.01776 0.01786 1.79665 A9 1.45993 0.00018 0.00000 0.05668 0.05700 1.51693 A10 2.04324 -0.00028 0.00000 0.00204 0.00228 2.04552 A11 2.12795 0.00068 0.00000 -0.00588 -0.00657 2.12138 A12 2.09890 -0.00033 0.00000 0.00054 0.00077 2.09967 A13 2.13866 -0.00025 0.00000 -0.01191 -0.01426 2.12441 A14 2.11070 0.00021 0.00000 -0.00561 -0.00672 2.10398 A15 1.70314 0.00046 0.00000 0.02165 0.02170 1.72484 A16 2.00236 -0.00001 0.00000 -0.00852 -0.01047 1.99189 A17 1.45993 0.00018 0.00000 0.05647 0.05679 1.51671 A18 1.77879 -0.00056 0.00000 0.01875 0.01885 1.79764 A19 1.51054 0.00048 0.00000 0.04520 0.04542 1.55596 A20 1.50850 0.00051 0.00000 0.04458 0.04485 1.55335 A21 1.91929 -0.00117 0.00000 0.01073 0.01085 1.93015 A22 2.01375 -0.00001 0.00000 -0.00991 -0.01259 2.00116 A23 2.11774 0.00030 0.00000 -0.00855 -0.01001 2.10773 A24 2.11750 -0.00022 0.00000 -0.00972 -0.01145 2.10605 A25 1.91929 -0.00117 0.00000 0.01171 0.01184 1.93113 A26 1.50850 0.00051 0.00000 0.04464 0.04490 1.55340 A27 1.51054 0.00048 0.00000 0.04461 0.04484 1.55538 A28 2.11750 -0.00022 0.00000 -0.00966 -0.01141 2.10609 A29 2.11774 0.00030 0.00000 -0.00880 -0.01027 2.10746 A30 2.01375 -0.00001 0.00000 -0.00987 -0.01256 2.00119 D1 0.00393 -0.00007 0.00000 -0.02786 -0.02758 -0.02365 D2 -2.85664 0.00011 0.00000 0.08942 0.08897 -2.76767 D3 1.90324 -0.00037 0.00000 0.00797 0.00807 1.91131 D4 -2.95938 -0.00049 0.00000 -0.00831 -0.00808 -2.96746 D5 0.46324 -0.00030 0.00000 0.10898 0.10847 0.57171 D6 -1.06007 -0.00079 0.00000 0.02753 0.02758 -1.03249 D7 0.00000 0.00000 0.00000 -0.00222 -0.00222 -0.00222 D8 -2.96871 -0.00039 0.00000 0.01930 0.01927 -2.94945 D9 2.96871 0.00039 0.00000 -0.02131 -0.02127 2.94744 D10 0.00000 0.00000 0.00000 0.00021 0.00022 0.00022 D11 0.90725 -0.00052 0.00000 -0.01082 -0.01079 0.89645 D12 -1.22397 -0.00030 0.00000 -0.01965 -0.01919 -1.24315 D13 3.03951 -0.00019 0.00000 -0.00098 -0.00109 3.03842 D14 3.07014 -0.00031 0.00000 -0.00357 -0.00389 3.06625 D15 0.93893 -0.00008 0.00000 -0.01240 -0.01228 0.92665 D16 -1.08078 0.00002 0.00000 0.00627 0.00582 -1.07496 D17 -1.22346 -0.00026 0.00000 -0.00262 -0.00294 -1.22641 D18 2.92851 -0.00004 0.00000 -0.01145 -0.01133 2.91718 D19 0.90880 0.00006 0.00000 0.00722 0.00676 0.91556 D20 -0.46324 0.00030 0.00000 -0.11133 -0.11083 -0.57407 D21 2.95938 0.00049 0.00000 0.00392 0.00370 2.96309 D22 1.06007 0.00079 0.00000 -0.03163 -0.03168 1.02839 D23 2.85664 -0.00011 0.00000 -0.08925 -0.08881 2.76783 D24 -0.00393 0.00007 0.00000 0.02600 0.02573 0.02180 D25 -1.90324 0.00037 0.00000 -0.00955 -0.00965 -1.91289 D26 -3.03951 0.00019 0.00000 0.00209 0.00221 -3.03730 D27 1.22397 0.00030 0.00000 0.02081 0.02036 1.24432 D28 -0.90725 0.00052 0.00000 0.01225 0.01225 -0.89500 D29 -0.90880 -0.00006 0.00000 -0.00607 -0.00565 -0.91445 D30 -2.92851 0.00004 0.00000 0.01264 0.01250 -2.91601 D31 1.22346 0.00026 0.00000 0.00408 0.00439 1.22785 D32 1.08078 -0.00002 0.00000 -0.00505 -0.00458 1.07620 D33 -0.93893 0.00008 0.00000 0.01367 0.01356 -0.92536 D34 -3.07014 0.00031 0.00000 0.00511 0.00545 -3.06469 D35 0.00000 0.00000 0.00000 -0.00068 -0.00068 -0.00068 D36 1.71487 -0.00024 0.00000 0.05881 0.05848 1.77335 D37 -1.71754 0.00004 0.00000 -0.06057 -0.06039 -1.77793 D38 1.71754 -0.00004 0.00000 0.05940 0.05921 1.77676 D39 -2.85077 -0.00028 0.00000 0.11889 0.11838 -2.73239 D40 0.00000 0.00000 0.00000 -0.00049 -0.00049 -0.00049 D41 -1.71487 0.00024 0.00000 -0.05941 -0.05909 -1.77396 D42 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D43 2.85077 0.00028 0.00000 -0.11930 -0.11879 2.73198 Item Value Threshold Converged? Maximum Force 0.021155 0.000450 NO RMS Force 0.003194 0.000300 NO Maximum Displacement 0.098081 0.001800 NO RMS Displacement 0.024799 0.001200 NO Predicted change in Energy= 7.762400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277537 1.244100 0.706087 2 1 0 -1.061895 1.831944 1.210442 3 6 0 0.505980 0.375333 1.423886 4 1 0 0.374967 0.272910 2.511125 5 1 0 1.490654 0.043404 1.055507 6 6 0 -0.276694 1.246514 -0.707302 7 1 0 -1.061733 1.834320 -1.210639 8 6 0 0.507724 0.379777 -1.426357 9 1 0 1.492698 0.048198 -1.058503 10 1 0 0.376010 0.277264 -2.513497 11 6 0 -0.253914 -1.437189 -0.683672 12 1 0 0.525441 -1.974997 -1.246493 13 1 0 -1.182845 -1.255095 -1.245257 14 6 0 -0.253854 -1.435510 0.686530 15 1 0 -1.182741 -1.252113 1.247792 16 1 0 0.525424 -1.972410 1.250353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102340 0.000000 3 C 1.372549 2.150699 0.000000 4 H 2.151078 2.487356 1.099884 0.000000 5 H 2.165702 3.120639 1.102480 1.848311 0.000000 6 C 1.413391 2.153373 2.431768 3.425032 2.771008 7 H 2.153407 2.421082 3.395156 4.284115 3.854540 8 C 2.431256 3.394879 2.850247 3.941168 2.690529 9 H 2.770865 3.854324 2.691261 3.747274 2.114017 10 H 3.424560 4.283961 3.940748 5.024624 3.746320 11 C 3.020148 3.863643 2.881749 3.677860 2.874094 12 H 3.849666 4.800934 3.557437 4.381258 3.210107 13 H 3.297469 3.946505 3.554540 4.344190 3.758619 14 C 2.679786 3.406417 2.097664 2.577453 2.316601 15 H 2.709966 3.086650 2.351886 2.519556 2.976975 16 H 3.359599 4.122413 2.354228 2.579466 2.243467 6 7 8 9 10 6 C 0.000000 7 H 1.102339 0.000000 8 C 1.372437 2.150680 0.000000 9 H 2.165653 3.120657 1.102468 0.000000 10 H 2.151234 2.487763 1.099877 1.848370 0.000000 11 C 2.683904 3.410724 2.105478 2.323258 2.585423 12 H 3.363373 4.126900 2.361700 2.250388 2.588495 13 H 2.714508 3.091982 2.358734 2.981943 2.527169 14 C 3.022671 3.865709 2.887829 2.880447 3.683815 15 H 3.299462 3.947733 3.559748 3.764011 4.349252 16 H 3.851919 4.802785 3.563407 3.217032 4.387473 11 12 13 14 15 11 C 0.000000 12 H 1.101544 0.000000 13 H 1.100659 1.853780 0.000000 14 C 1.370203 2.152887 2.151134 0.000000 15 H 2.151168 3.108361 2.493051 1.100673 0.000000 16 H 2.152738 2.496847 3.108182 1.101559 1.853824 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 -1.216443 0.750967 0.273748 2 1 0 -1.787693 1.277043 1.056097 3 6 0 -0.320194 1.436070 -0.508084 4 1 0 -0.178805 2.519013 -0.377753 5 1 0 0.000760 1.054955 -1.491549 6 6 0 -1.270043 -0.661408 0.274137 7 1 0 -1.877754 -1.142363 1.058051 8 6 0 -0.427860 -1.412143 -0.507342 9 1 0 -0.080590 -1.057496 -1.491753 10 1 0 -0.365135 -2.502153 -0.374402 11 6 0 1.412805 -0.735006 0.258476 12 1 0 1.931922 -1.317693 -0.518952 13 1 0 1.208052 -1.288726 1.187411 14 6 0 1.460754 0.634356 0.257210 15 1 0 1.295365 1.202795 1.185114 16 1 0 2.019767 1.177607 -0.521131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3529444 3.9478151 2.4737135 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5373812964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.000489 0.008606 0.015332 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112886777962 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003939905 0.004437575 -0.014846542 2 1 0.000963473 0.000065996 0.000642791 3 6 0.007631934 0.002381349 0.003183106 4 1 -0.000787581 -0.000013289 -0.000482068 5 1 0.000706749 0.002303163 0.000124519 6 6 -0.004032512 0.003808221 0.014858062 7 1 0.000991544 0.000113628 -0.000640512 8 6 0.007449291 0.002124714 -0.003140861 9 1 0.000468852 0.002054060 -0.000088579 10 1 -0.000796251 -0.000049892 0.000560010 11 6 -0.002739188 -0.005474401 -0.011016040 12 1 -0.000426928 -0.001286297 0.001097127 13 1 -0.000986935 -0.001535421 0.000886208 14 6 -0.002866982 -0.005569808 0.010861104 15 1 -0.001177661 -0.001765899 -0.000907718 16 1 -0.000457899 -0.001593699 -0.001090608 ------------------------------------------------------------------- Cartesian Forces: Max 0.014858062 RMS 0.004560610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011922053 RMS 0.002495169 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04904 0.01013 0.01570 0.02230 0.02476 Eigenvalues --- 0.02642 0.03516 0.04218 0.05191 0.05293 Eigenvalues --- 0.05356 0.05903 0.06827 0.06858 0.07710 Eigenvalues --- 0.08168 0.08400 0.08445 0.08772 0.09550 Eigenvalues --- 0.09854 0.10242 0.11414 0.15647 0.15792 Eigenvalues --- 0.19952 0.20176 0.20952 0.33427 0.33428 Eigenvalues --- 0.33696 0.33702 0.33737 0.33739 0.33795 Eigenvalues --- 0.33802 0.33834 0.33836 0.39274 0.48829 Eigenvalues --- 0.50326 0.54293 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D20 1 0.54765 0.54150 0.21493 -0.21474 0.19427 D5 D2 D23 A9 A17 1 -0.19362 -0.16766 0.16757 -0.12183 -0.12132 RFO step: Lambda0=2.627479450D-04 Lambda=-2.17177355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01956220 RMS(Int)= 0.00024068 Iteration 2 RMS(Cart)= 0.00019903 RMS(Int)= 0.00015863 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08312 -0.00036 0.00000 -0.00131 -0.00131 2.08181 R2 2.59374 0.00566 0.00000 0.01163 0.01165 2.60539 R3 2.67092 -0.01192 0.00000 -0.03578 -0.03574 2.63518 R4 2.07848 -0.00038 0.00000 -0.00145 -0.00145 2.07703 R5 2.08339 -0.00010 0.00000 -0.00051 -0.00051 2.08287 R6 3.96401 0.00957 0.00000 0.01200 0.01198 3.97599 R7 2.08312 -0.00035 0.00000 -0.00130 -0.00130 2.08182 R8 2.59353 0.00550 0.00000 0.01135 0.01137 2.60490 R9 2.08336 -0.00023 0.00000 -0.00092 -0.00092 2.08244 R10 2.07847 -0.00045 0.00000 -0.00168 -0.00168 2.07678 R11 3.97878 0.00875 0.00000 0.00839 0.00839 3.98717 R12 2.08162 -0.00023 0.00000 -0.00091 -0.00091 2.08071 R13 2.07994 0.00013 0.00000 0.00042 0.00042 2.08036 R14 2.58931 0.00941 0.00000 0.02193 0.02189 2.61120 R15 2.07997 0.00024 0.00000 0.00076 0.00076 2.08073 R16 2.08164 -0.00011 0.00000 -0.00049 -0.00049 2.08115 A1 2.09953 -0.00075 0.00000 -0.00139 -0.00139 2.09815 A2 2.04547 0.00098 0.00000 0.01149 0.01150 2.05697 A3 2.12199 -0.00011 0.00000 -0.00826 -0.00832 2.11368 A4 2.10354 -0.00051 0.00000 -0.00781 -0.00791 2.09564 A5 2.12431 -0.00059 0.00000 -0.00966 -0.01020 2.11410 A6 1.72724 0.00226 0.00000 0.01245 0.01254 1.73978 A7 1.99177 0.00043 0.00000 0.00376 0.00360 1.99536 A8 1.79665 -0.00198 0.00000 -0.00615 -0.00612 1.79053 A9 1.51693 0.00141 0.00000 0.03045 0.03058 1.54751 A10 2.04552 0.00093 0.00000 0.01124 0.01125 2.05677 A11 2.12138 0.00005 0.00000 -0.00726 -0.00732 2.11406 A12 2.09967 -0.00084 0.00000 -0.00167 -0.00169 2.09798 A13 2.12441 -0.00054 0.00000 -0.00872 -0.00921 2.11520 A14 2.10398 -0.00050 0.00000 -0.00766 -0.00774 2.09624 A15 1.72484 0.00234 0.00000 0.01258 0.01267 1.73751 A16 1.99189 0.00044 0.00000 0.00400 0.00389 1.99578 A17 1.51671 0.00123 0.00000 0.02780 0.02792 1.54463 A18 1.79764 -0.00207 0.00000 -0.00703 -0.00702 1.79062 A19 1.55596 0.00193 0.00000 0.02203 0.02206 1.57802 A20 1.55335 0.00223 0.00000 0.02726 0.02731 1.58065 A21 1.93015 -0.00283 0.00000 -0.01139 -0.01139 1.91876 A22 2.00116 0.00052 0.00000 0.00031 -0.00029 2.00087 A23 2.10773 -0.00049 0.00000 -0.00892 -0.00896 2.09877 A24 2.10605 -0.00040 0.00000 -0.00529 -0.00539 2.10066 A25 1.93113 -0.00311 0.00000 -0.01206 -0.01206 1.91907 A26 1.55340 0.00247 0.00000 0.02979 0.02985 1.58326 A27 1.55538 0.00218 0.00000 0.02425 0.02429 1.57967 A28 2.10609 -0.00044 0.00000 -0.00603 -0.00615 2.09994 A29 2.10746 -0.00054 0.00000 -0.00939 -0.00945 2.09801 A30 2.00119 0.00054 0.00000 -0.00005 -0.00079 2.00041 D1 -0.02365 -0.00004 0.00000 0.00594 0.00597 -0.01768 D2 -2.76767 0.00188 0.00000 0.04617 0.04606 -2.72161 D3 1.91131 -0.00110 0.00000 0.00393 0.00395 1.91527 D4 -2.96746 -0.00089 0.00000 -0.00648 -0.00645 -2.97391 D5 0.57171 0.00102 0.00000 0.03376 0.03364 0.60535 D6 -1.03249 -0.00196 0.00000 -0.00848 -0.00847 -1.04096 D7 -0.00222 0.00008 0.00000 0.00157 0.00158 -0.00064 D8 -2.94945 -0.00063 0.00000 -0.01169 -0.01176 -2.96120 D9 2.94744 0.00073 0.00000 0.01230 0.01238 2.95982 D10 0.00022 0.00002 0.00000 -0.00095 -0.00096 -0.00074 D11 0.89645 0.00013 0.00000 0.00776 0.00783 0.90429 D12 -1.24315 0.00022 0.00000 0.00400 0.00430 -1.23885 D13 3.03842 -0.00020 0.00000 0.00543 0.00533 3.04375 D14 3.06625 -0.00024 0.00000 0.00197 0.00194 3.06819 D15 0.92665 -0.00015 0.00000 -0.00179 -0.00160 0.92505 D16 -1.07496 -0.00057 0.00000 -0.00036 -0.00057 -1.07553 D17 -1.22641 0.00044 0.00000 0.01249 0.01234 -1.21407 D18 2.91718 0.00053 0.00000 0.00873 0.00880 2.92598 D19 0.91556 0.00011 0.00000 0.01017 0.00983 0.92540 D20 -0.57407 -0.00078 0.00000 -0.02917 -0.02907 -0.60314 D21 2.96309 0.00093 0.00000 0.00727 0.00725 2.97034 D22 1.02839 0.00204 0.00000 0.01019 0.01019 1.03858 D23 2.76783 -0.00171 0.00000 -0.04421 -0.04411 2.72372 D24 0.02180 0.00000 0.00000 -0.00777 -0.00779 0.01402 D25 -1.91289 0.00112 0.00000 -0.00485 -0.00485 -1.91774 D26 -3.03730 0.00020 0.00000 -0.00447 -0.00439 -3.04169 D27 1.24432 -0.00021 0.00000 -0.00355 -0.00381 1.24051 D28 -0.89500 -0.00013 0.00000 -0.00712 -0.00719 -0.90219 D29 -0.91445 -0.00008 0.00000 -0.00876 -0.00846 -0.92291 D30 -2.91601 -0.00050 0.00000 -0.00783 -0.00788 -2.92389 D31 1.22785 -0.00041 0.00000 -0.01141 -0.01126 1.21659 D32 1.07620 0.00056 0.00000 0.00140 0.00157 1.07778 D33 -0.92536 0.00015 0.00000 0.00233 0.00216 -0.92321 D34 -3.06469 0.00023 0.00000 -0.00125 -0.00122 -3.06591 D35 -0.00068 0.00001 0.00000 -0.00032 -0.00032 -0.00101 D36 1.77335 0.00080 0.00000 0.02617 0.02612 1.79947 D37 -1.77793 -0.00035 0.00000 -0.01806 -0.01806 -1.79598 D38 1.77676 0.00026 0.00000 0.01530 0.01529 1.79205 D39 -2.73239 0.00105 0.00000 0.04179 0.04174 -2.69065 D40 -0.00049 -0.00010 0.00000 -0.00245 -0.00244 -0.00292 D41 -1.77396 -0.00069 0.00000 -0.02443 -0.02439 -1.79835 D42 0.00008 0.00010 0.00000 0.00207 0.00206 0.00213 D43 2.73198 -0.00105 0.00000 -0.04217 -0.04212 2.68986 Item Value Threshold Converged? Maximum Force 0.011922 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.064805 0.001800 NO RMS Displacement 0.019595 0.001200 NO Predicted change in Energy=-9.701804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280763 1.256312 0.696873 2 1 0 -1.051905 1.851038 1.211912 3 6 0 0.508284 0.377836 1.408587 4 1 0 0.381296 0.280399 2.495988 5 1 0 1.501790 0.076228 1.038663 6 6 0 -0.280395 1.257490 -0.697602 7 1 0 -1.051737 1.852656 -1.211847 8 6 0 0.509343 0.381173 -1.410706 9 1 0 1.502053 0.077326 -1.041158 10 1 0 0.380927 0.282893 -2.497730 11 6 0 -0.257505 -1.447423 -0.689640 12 1 0 0.517208 -1.999937 -1.243618 13 1 0 -1.193554 -1.286952 -1.246418 14 6 0 -0.257829 -1.446066 0.692144 15 1 0 -1.195040 -1.286406 1.247585 16 1 0 0.515513 -2.000118 1.246966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101646 0.000000 3 C 1.378713 2.154807 0.000000 4 H 2.151172 2.483912 1.099118 0.000000 5 H 2.164928 3.114695 1.102209 1.849592 0.000000 6 C 1.394476 2.143308 2.414920 3.404638 2.754302 7 H 2.143185 2.423760 3.387541 4.274765 3.839401 8 C 2.414959 3.387642 2.819295 3.910090 2.660329 9 H 2.754849 3.839932 2.660663 3.716010 2.079821 10 H 3.404536 4.274755 3.909545 4.993718 3.715524 11 C 3.038608 3.889320 2.884538 3.679899 2.898907 12 H 3.873683 4.829260 3.562033 4.382129 3.238622 13 H 3.328327 3.988788 3.566066 4.352280 3.787444 14 C 2.702479 3.430977 2.104005 2.577404 2.352384 15 H 2.757644 3.140910 2.386826 2.549161 3.028748 16 H 3.397204 4.158056 2.383451 2.603618 2.308104 6 7 8 9 10 6 C 0.000000 7 H 1.101653 0.000000 8 C 1.378454 2.154479 0.000000 9 H 2.165165 3.114928 1.101981 0.000000 10 H 2.151196 2.483984 1.098986 1.849536 0.000000 11 C 2.705021 3.434243 2.109917 2.354669 2.582784 12 H 3.397814 4.159937 2.386978 2.307798 2.608195 13 H 2.758486 3.143000 2.389453 3.028148 2.551310 14 C 3.039921 3.890635 2.889521 2.902110 3.684101 15 H 3.330426 3.990371 3.571029 3.791098 4.355888 16 H 3.876445 4.831761 3.568446 3.244155 4.387824 11 12 13 14 15 11 C 0.000000 12 H 1.101065 0.000000 13 H 1.100881 1.853392 0.000000 14 C 1.381785 2.157459 2.158454 0.000000 15 H 2.158180 3.105964 2.494004 1.101077 0.000000 16 H 2.157191 2.490585 3.105879 1.101299 1.853477 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 -1.241949 0.716541 0.282277 2 1 0 -1.826732 1.241259 1.054498 3 6 0 -0.354372 1.413991 -0.509316 4 1 0 -0.239692 2.499818 -0.383263 5 1 0 -0.060939 1.038804 -1.503297 6 6 0 -1.264866 -0.677747 0.282814 7 1 0 -1.866134 -1.182181 1.055902 8 6 0 -0.401659 -1.404907 -0.508543 9 1 0 -0.094459 -1.040746 -1.502211 10 1 0 -0.320030 -2.493253 -0.379658 11 6 0 1.439780 -0.711969 0.253489 12 1 0 1.981741 -1.274966 -0.522176 13 1 0 1.272884 -1.265607 1.190277 14 6 0 1.459964 0.669668 0.252922 15 1 0 1.311220 1.228102 1.190151 16 1 0 2.020750 1.215313 -0.522093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993371 3.8816245 2.4667113 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3816832423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.000148 -0.002423 -0.010333 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111787703899 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003682387 0.003422806 -0.000863517 2 1 0.000361780 0.000114248 0.001261646 3 6 0.004351709 -0.003843853 0.003095292 4 1 -0.000662930 -0.000612097 -0.000039763 5 1 0.000034458 0.000695276 0.000330183 6 6 -0.003702422 0.003365247 0.000849310 7 1 0.000348944 0.000137902 -0.001271207 8 6 0.004146315 -0.004088754 -0.002996196 9 1 0.000079094 0.000684740 -0.000288158 10 1 -0.000642873 -0.000576052 0.000004409 11 6 -0.000165413 0.001143054 -0.005429559 12 1 0.000007215 -0.000214032 0.000840346 13 1 -0.000101791 -0.000463282 0.001094434 14 6 -0.000263086 0.000917204 0.005398551 15 1 -0.000067011 -0.000486610 -0.001116513 16 1 -0.000041605 -0.000195795 -0.000869258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005429559 RMS 0.002089099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005798876 RMS 0.001111641 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06775 0.01002 0.01595 0.02227 0.02386 Eigenvalues --- 0.02645 0.03602 0.04222 0.05274 0.05338 Eigenvalues --- 0.05381 0.05908 0.06944 0.06993 0.07671 Eigenvalues --- 0.08095 0.08440 0.08672 0.08715 0.09514 Eigenvalues --- 0.09765 0.09925 0.11441 0.15682 0.15803 Eigenvalues --- 0.19952 0.20148 0.21082 0.33428 0.33434 Eigenvalues --- 0.33696 0.33702 0.33737 0.33738 0.33802 Eigenvalues --- 0.33806 0.33834 0.33835 0.40626 0.48738 Eigenvalues --- 0.50393 0.52693 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 D5 1 0.50926 0.50690 0.22976 -0.22912 -0.20127 D20 D2 D23 A9 A17 1 0.19891 -0.18777 0.18746 -0.13795 -0.13637 RFO step: Lambda0=1.541467190D-04 Lambda=-3.11444530D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00714931 RMS(Int)= 0.00002833 Iteration 2 RMS(Cart)= 0.00002061 RMS(Int)= 0.00001609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08181 0.00040 0.00000 0.00113 0.00113 2.08294 R2 2.60539 0.00580 0.00000 0.00411 0.00411 2.60950 R3 2.63518 0.00358 0.00000 0.01507 0.01508 2.65026 R4 2.07703 0.00009 0.00000 -0.00009 -0.00009 2.07694 R5 2.08287 -0.00027 0.00000 -0.00157 -0.00157 2.08130 R6 3.97599 -0.00001 0.00000 0.03766 0.03765 4.01365 R7 2.08182 0.00042 0.00000 0.00120 0.00120 2.08302 R8 2.60490 0.00578 0.00000 0.00414 0.00414 2.60904 R9 2.08244 -0.00021 0.00000 -0.00138 -0.00138 2.08106 R10 2.07678 0.00012 0.00000 0.00002 0.00002 2.07680 R11 3.98717 -0.00025 0.00000 0.03442 0.03442 4.02159 R12 2.08071 -0.00031 0.00000 -0.00142 -0.00142 2.07929 R13 2.08036 -0.00053 0.00000 -0.00197 -0.00197 2.07839 R14 2.61120 0.00362 0.00000 -0.00176 -0.00177 2.60943 R15 2.08073 -0.00058 0.00000 -0.00213 -0.00213 2.07861 R16 2.08115 -0.00037 0.00000 -0.00162 -0.00162 2.07953 A1 2.09815 -0.00107 0.00000 -0.00702 -0.00704 2.09111 A2 2.05697 0.00124 0.00000 0.00503 0.00502 2.06199 A3 2.11368 -0.00021 0.00000 0.00302 0.00303 2.11671 A4 2.09564 0.00001 0.00000 0.00120 0.00114 2.09677 A5 2.11410 0.00008 0.00000 0.00259 0.00255 2.11665 A6 1.73978 -0.00065 0.00000 -0.00554 -0.00552 1.73425 A7 1.99536 0.00002 0.00000 0.00322 0.00318 1.99854 A8 1.79053 -0.00009 0.00000 -0.00722 -0.00724 1.78329 A9 1.54751 0.00052 0.00000 -0.00374 -0.00373 1.54378 A10 2.05677 0.00125 0.00000 0.00511 0.00510 2.06187 A11 2.11406 -0.00022 0.00000 0.00305 0.00306 2.11712 A12 2.09798 -0.00107 0.00000 -0.00695 -0.00696 2.09102 A13 2.11520 0.00007 0.00000 0.00240 0.00236 2.11756 A14 2.09624 -0.00001 0.00000 0.00098 0.00093 2.09717 A15 1.73751 -0.00059 0.00000 -0.00494 -0.00493 1.73258 A16 1.99578 0.00003 0.00000 0.00322 0.00318 1.99895 A17 1.54463 0.00051 0.00000 -0.00361 -0.00360 1.54103 A18 1.79062 -0.00010 0.00000 -0.00719 -0.00720 1.78342 A19 1.57802 -0.00007 0.00000 -0.00457 -0.00457 1.57345 A20 1.58065 0.00022 0.00000 -0.00187 -0.00187 1.57879 A21 1.91876 0.00070 0.00000 0.00141 0.00141 1.92017 A22 2.00087 0.00058 0.00000 0.00580 0.00579 2.00666 A23 2.09877 -0.00049 0.00000 -0.00076 -0.00075 2.09802 A24 2.10066 -0.00042 0.00000 -0.00253 -0.00253 2.09812 A25 1.91907 0.00065 0.00000 0.00128 0.00127 1.92035 A26 1.58326 0.00026 0.00000 -0.00167 -0.00167 1.58159 A27 1.57967 -0.00005 0.00000 -0.00458 -0.00458 1.57509 A28 2.09994 -0.00043 0.00000 -0.00255 -0.00255 2.09739 A29 2.09801 -0.00048 0.00000 -0.00064 -0.00064 2.09737 A30 2.00041 0.00058 0.00000 0.00569 0.00568 2.00609 D1 -0.01768 0.00067 0.00000 0.01909 0.01909 0.00141 D2 -2.72161 0.00036 0.00000 -0.00035 -0.00037 -2.72198 D3 1.91527 0.00013 0.00000 0.00695 0.00694 1.92220 D4 -2.97391 0.00082 0.00000 0.01203 0.01204 -2.96187 D5 0.60535 0.00051 0.00000 -0.00742 -0.00743 0.59792 D6 -1.04096 0.00028 0.00000 -0.00012 -0.00012 -1.04108 D7 -0.00064 0.00002 0.00000 0.00082 0.00082 0.00017 D8 -2.96120 0.00040 0.00000 -0.00607 -0.00611 -2.96731 D9 2.95982 -0.00036 0.00000 0.00648 0.00652 2.96634 D10 -0.00074 0.00001 0.00000 -0.00040 -0.00041 -0.00115 D11 0.90429 0.00028 0.00000 -0.00104 -0.00105 0.90323 D12 -1.23885 0.00047 0.00000 0.00216 0.00215 -1.23670 D13 3.04375 -0.00011 0.00000 -0.00343 -0.00344 3.04031 D14 3.06819 0.00001 0.00000 -0.00444 -0.00444 3.06375 D15 0.92505 0.00020 0.00000 -0.00124 -0.00123 0.92382 D16 -1.07553 -0.00038 0.00000 -0.00683 -0.00682 -1.08235 D17 -1.21407 0.00015 0.00000 -0.00256 -0.00256 -1.21663 D18 2.92598 0.00034 0.00000 0.00064 0.00064 2.92662 D19 0.92540 -0.00024 0.00000 -0.00495 -0.00495 0.92045 D20 -0.60314 -0.00050 0.00000 0.00828 0.00828 -0.59486 D21 2.97034 -0.00077 0.00000 -0.01034 -0.01035 2.95999 D22 1.03858 -0.00024 0.00000 0.00144 0.00144 1.04002 D23 2.72372 -0.00036 0.00000 -0.00004 -0.00002 2.72371 D24 0.01402 -0.00063 0.00000 -0.01865 -0.01865 -0.00463 D25 -1.91774 -0.00010 0.00000 -0.00688 -0.00686 -1.92460 D26 -3.04169 0.00011 0.00000 0.00369 0.00370 -3.03798 D27 1.24051 -0.00048 0.00000 -0.00202 -0.00201 1.23850 D28 -0.90219 -0.00028 0.00000 0.00122 0.00123 -0.90096 D29 -0.92291 0.00023 0.00000 0.00512 0.00512 -0.91778 D30 -2.92389 -0.00035 0.00000 -0.00059 -0.00059 -2.92448 D31 1.21659 -0.00016 0.00000 0.00265 0.00265 1.21924 D32 1.07778 0.00038 0.00000 0.00706 0.00705 1.08483 D33 -0.92321 -0.00021 0.00000 0.00135 0.00134 -0.92187 D34 -3.06591 -0.00001 0.00000 0.00458 0.00458 -3.06133 D35 -0.00101 -0.00001 0.00000 -0.00023 -0.00023 -0.00124 D36 1.79947 0.00055 0.00000 -0.00277 -0.00277 1.79671 D37 -1.79598 -0.00014 0.00000 0.00500 0.00500 -1.79098 D38 1.79205 0.00013 0.00000 -0.00543 -0.00543 1.78662 D39 -2.69065 0.00069 0.00000 -0.00796 -0.00796 -2.69861 D40 -0.00292 0.00000 0.00000 -0.00019 -0.00019 -0.00312 D41 -1.79835 -0.00056 0.00000 0.00245 0.00245 -1.79590 D42 0.00213 0.00000 0.00000 -0.00008 -0.00008 0.00205 D43 2.68986 -0.00069 0.00000 0.00769 0.00769 2.69755 Item Value Threshold Converged? Maximum Force 0.005799 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.020053 0.001800 NO RMS Displacement 0.007150 0.001200 NO Predicted change in Energy=-7.886672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280399 1.260336 0.701001 2 1 0 -1.048708 1.855348 1.221200 3 6 0 0.512197 0.385576 1.417551 4 1 0 0.377023 0.281409 2.503293 5 1 0 1.504226 0.080155 1.049275 6 6 0 -0.280525 1.260868 -0.701457 7 1 0 -1.048902 1.856470 -1.220968 8 6 0 0.512604 0.387936 -1.419175 9 1 0 1.503963 0.080494 -1.051152 10 1 0 0.376192 0.283180 -2.504629 11 6 0 -0.259760 -1.455954 -0.689470 12 1 0 0.517953 -2.003872 -1.242314 13 1 0 -1.195855 -1.293217 -1.243440 14 6 0 -0.260303 -1.454805 0.691380 15 1 0 -1.197664 -1.292983 1.243703 16 1 0 0.515645 -2.004491 1.245200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102245 0.000000 3 C 1.380890 2.152953 0.000000 4 H 2.153778 2.480676 1.099072 0.000000 5 H 2.167720 3.114216 1.101377 1.850746 0.000000 6 C 1.402458 2.154094 2.425848 3.414986 2.764866 7 H 2.154051 2.442168 3.400344 4.287680 3.850683 8 C 2.425919 3.400378 2.836727 3.926256 2.677926 9 H 2.765143 3.850950 2.677904 3.734225 2.100426 10 H 3.414968 4.287639 3.925873 5.007922 3.734154 11 C 3.051568 3.903564 2.902875 3.690211 2.914534 12 H 3.881867 4.839102 3.575525 4.389982 3.250736 13 H 3.337596 4.001195 3.580036 4.357912 3.799096 14 C 2.715232 3.443748 2.123931 2.589141 2.365957 15 H 2.766828 3.151933 2.402375 2.558303 3.037025 16 H 3.404253 4.164869 2.396276 2.612920 2.315476 6 7 8 9 10 6 C 0.000000 7 H 1.102287 0.000000 8 C 1.380646 2.152715 0.000000 9 H 2.167941 3.114490 1.101251 0.000000 10 H 2.153736 2.480710 1.098996 1.850822 0.000000 11 C 2.716928 3.446359 2.128132 2.366897 2.593034 12 H 3.404207 4.166262 2.398344 2.313728 2.616131 13 H 2.766754 3.153194 2.403329 3.035305 2.558702 14 C 3.052095 3.904293 2.906462 2.916538 3.693263 15 H 3.338704 4.001973 3.583493 3.801524 4.360195 16 H 3.884062 4.841159 3.580868 3.255329 4.394781 11 12 13 14 15 11 C 0.000000 12 H 1.100313 0.000000 13 H 1.099837 1.855309 0.000000 14 C 1.380850 2.155535 2.155202 0.000000 15 H 2.154850 3.103060 2.487144 1.099951 0.000000 16 H 2.155248 2.487515 3.102978 1.100440 1.855175 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 -1.248024 0.714629 0.286063 2 1 0 -1.833311 1.241466 1.057312 3 6 0 -0.369801 1.421444 -0.511431 4 1 0 -0.253217 2.506043 -0.377227 5 1 0 -0.073632 1.049571 -1.504923 6 6 0 -1.263679 -0.687741 0.286729 7 1 0 -1.860768 -1.200547 1.058450 8 6 0 -0.402754 -1.415092 -0.510737 9 1 0 -0.096620 -1.050730 -1.503851 10 1 0 -0.308988 -2.501568 -0.374465 11 6 0 1.452966 -0.705064 0.251569 12 1 0 1.990761 -1.264040 -0.528823 13 1 0 1.289229 -1.256941 1.188726 14 6 0 1.466710 0.675718 0.251589 15 1 0 1.315825 1.230060 1.189581 16 1 0 2.018216 1.223324 -0.527473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3631481 3.8468721 2.4438665 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0895335121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000125 -0.001455 -0.002408 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111662784008 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639910 -0.001060156 -0.002352209 2 1 0.000255661 -0.000375165 -0.000055951 3 6 0.000893429 0.003301222 -0.000414156 4 1 -0.000519155 -0.000331367 -0.000296544 5 1 -0.000473238 -0.000130975 -0.000181761 6 6 0.000681177 -0.000935132 0.002338447 7 1 0.000245901 -0.000393829 0.000062080 8 6 0.000757294 0.003044776 0.000486938 9 1 -0.000439440 -0.000086579 0.000187263 10 1 -0.000490554 -0.000301164 0.000280814 11 6 -0.001138862 -0.002152803 0.000680556 12 1 0.000344919 0.000478402 0.000264399 13 1 0.000050782 0.000394423 0.000291582 14 6 -0.001244157 -0.002415289 -0.000743777 15 1 0.000074474 0.000436233 -0.000283756 16 1 0.000361861 0.000527403 -0.000263925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003301222 RMS 0.001054590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003305415 RMS 0.000571871 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09405 0.01000 0.01475 0.02223 0.02467 Eigenvalues --- 0.02650 0.03595 0.04235 0.05006 0.05296 Eigenvalues --- 0.05370 0.05932 0.06430 0.06934 0.07631 Eigenvalues --- 0.08103 0.08434 0.08464 0.08728 0.09517 Eigenvalues --- 0.09552 0.09880 0.11391 0.15703 0.15708 Eigenvalues --- 0.19955 0.20166 0.21088 0.33428 0.33462 Eigenvalues --- 0.33683 0.33696 0.33723 0.33737 0.33781 Eigenvalues --- 0.33802 0.33834 0.33838 0.41565 0.48804 Eigenvalues --- 0.50397 0.56621 Eigenvectors required to have negative eigenvalues: R6 R11 D39 D43 D5 1 0.56708 0.55080 -0.20139 0.20020 -0.17042 D20 R14 R2 R8 D2 1 0.16994 -0.13738 -0.12978 -0.12837 -0.12423 RFO step: Lambda0=8.749806920D-05 Lambda=-7.31867901D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399083 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 -0.00041 0.00000 -0.00104 -0.00104 2.08190 R2 2.60950 -0.00188 0.00000 0.00141 0.00141 2.61092 R3 2.65026 -0.00331 0.00000 -0.01053 -0.01053 2.63973 R4 2.07694 -0.00020 0.00000 -0.00042 -0.00042 2.07653 R5 2.08130 -0.00033 0.00000 -0.00068 -0.00068 2.08062 R6 4.01365 0.00152 0.00000 -0.01452 -0.01452 3.99912 R7 2.08302 -0.00041 0.00000 -0.00104 -0.00104 2.08198 R8 2.60904 -0.00185 0.00000 0.00144 0.00144 2.61049 R9 2.08106 -0.00031 0.00000 -0.00057 -0.00057 2.08049 R10 2.07680 -0.00019 0.00000 -0.00036 -0.00036 2.07644 R11 4.02159 0.00140 0.00000 -0.01720 -0.01720 4.00438 R12 2.07929 -0.00013 0.00000 -0.00020 -0.00020 2.07909 R13 2.07839 -0.00013 0.00000 -0.00029 -0.00029 2.07810 R14 2.60943 -0.00129 0.00000 0.00295 0.00294 2.61237 R15 2.07861 -0.00014 0.00000 -0.00038 -0.00038 2.07822 R16 2.07953 -0.00014 0.00000 -0.00031 -0.00031 2.07922 A1 2.09111 -0.00024 0.00000 -0.00180 -0.00180 2.08931 A2 2.06199 0.00015 0.00000 0.00387 0.00387 2.06586 A3 2.11671 0.00011 0.00000 -0.00219 -0.00219 2.11452 A4 2.09677 -0.00002 0.00000 -0.00263 -0.00264 2.09414 A5 2.11665 -0.00002 0.00000 -0.00113 -0.00116 2.11549 A6 1.73425 0.00026 0.00000 0.00154 0.00154 1.73580 A7 1.99854 0.00020 0.00000 0.00225 0.00226 2.00080 A8 1.78329 -0.00066 0.00000 -0.00509 -0.00510 1.77819 A9 1.54378 -0.00003 0.00000 0.00775 0.00775 1.55154 A10 2.06187 0.00016 0.00000 0.00394 0.00394 2.06581 A11 2.11712 0.00009 0.00000 -0.00237 -0.00237 2.11475 A12 2.09102 -0.00023 0.00000 -0.00181 -0.00181 2.08921 A13 2.11756 -0.00004 0.00000 -0.00153 -0.00156 2.11600 A14 2.09717 -0.00002 0.00000 -0.00272 -0.00272 2.09444 A15 1.73258 0.00029 0.00000 0.00223 0.00223 1.73481 A16 1.99895 0.00020 0.00000 0.00219 0.00220 2.00115 A17 1.54103 0.00000 0.00000 0.00848 0.00849 1.54952 A18 1.78342 -0.00066 0.00000 -0.00513 -0.00513 1.77829 A19 1.57345 0.00002 0.00000 0.00364 0.00364 1.57709 A20 1.57879 0.00020 0.00000 0.00660 0.00660 1.58539 A21 1.92017 -0.00059 0.00000 -0.00127 -0.00128 1.91889 A22 2.00666 0.00020 0.00000 0.00266 0.00263 2.00929 A23 2.09802 0.00004 0.00000 -0.00332 -0.00332 2.09470 A24 2.09812 -0.00005 0.00000 -0.00273 -0.00274 2.09539 A25 1.92035 -0.00060 0.00000 -0.00172 -0.00173 1.91862 A26 1.58159 0.00018 0.00000 0.00627 0.00627 1.58786 A27 1.57509 0.00000 0.00000 0.00325 0.00325 1.57835 A28 2.09739 -0.00004 0.00000 -0.00255 -0.00255 2.09484 A29 2.09737 0.00005 0.00000 -0.00315 -0.00315 2.09423 A30 2.00609 0.00020 0.00000 0.00277 0.00275 2.00883 D1 0.00141 0.00028 0.00000 0.00405 0.00405 0.00546 D2 -2.72198 -0.00023 0.00000 0.00780 0.00780 -2.71418 D3 1.92220 -0.00036 0.00000 -0.00213 -0.00213 1.92007 D4 -2.96187 0.00015 0.00000 0.00448 0.00448 -2.95740 D5 0.59792 -0.00036 0.00000 0.00822 0.00822 0.60614 D6 -1.04108 -0.00049 0.00000 -0.00170 -0.00171 -1.04279 D7 0.00017 0.00000 0.00000 -0.00025 -0.00025 -0.00008 D8 -2.96731 -0.00008 0.00000 0.00145 0.00145 -2.96586 D9 2.96634 0.00009 0.00000 -0.00122 -0.00122 2.96512 D10 -0.00115 0.00002 0.00000 0.00048 0.00048 -0.00066 D11 0.90323 0.00002 0.00000 0.00233 0.00233 0.90556 D12 -1.23670 0.00013 0.00000 0.00278 0.00279 -1.23392 D13 3.04031 -0.00007 0.00000 -0.00010 -0.00010 3.04021 D14 3.06375 -0.00013 0.00000 -0.00169 -0.00169 3.06207 D15 0.92382 -0.00002 0.00000 -0.00124 -0.00123 0.92259 D16 -1.08235 -0.00022 0.00000 -0.00411 -0.00412 -1.08647 D17 -1.21663 0.00002 0.00000 0.00201 0.00199 -1.21464 D18 2.92662 0.00013 0.00000 0.00245 0.00245 2.92907 D19 0.92045 -0.00007 0.00000 -0.00042 -0.00044 0.92001 D20 -0.59486 0.00032 0.00000 -0.00950 -0.00950 -0.60435 D21 2.95999 -0.00012 0.00000 -0.00414 -0.00414 2.95586 D22 1.04002 0.00050 0.00000 0.00165 0.00165 1.04167 D23 2.72371 0.00020 0.00000 -0.00833 -0.00833 2.71537 D24 -0.00463 -0.00023 0.00000 -0.00297 -0.00297 -0.00760 D25 -1.92460 0.00038 0.00000 0.00282 0.00282 -1.92179 D26 -3.03798 0.00008 0.00000 0.00005 0.00006 -3.03793 D27 1.23850 -0.00013 0.00000 -0.00268 -0.00269 1.23581 D28 -0.90096 -0.00001 0.00000 -0.00228 -0.00229 -0.90325 D29 -0.91778 0.00006 0.00000 0.00012 0.00013 -0.91765 D30 -2.92448 -0.00014 0.00000 -0.00262 -0.00262 -2.92710 D31 1.21924 -0.00003 0.00000 -0.00222 -0.00221 1.21703 D32 1.08483 0.00022 0.00000 0.00392 0.00392 1.08875 D33 -0.92187 0.00002 0.00000 0.00118 0.00117 -0.92070 D34 -3.06133 0.00013 0.00000 0.00158 0.00158 -3.05976 D35 -0.00124 0.00000 0.00000 -0.00006 -0.00006 -0.00130 D36 1.79671 -0.00020 0.00000 0.00539 0.00539 1.80210 D37 -1.79098 0.00038 0.00000 -0.00141 -0.00141 -1.79239 D38 1.78662 -0.00035 0.00000 0.00200 0.00200 1.78863 D39 -2.69861 -0.00056 0.00000 0.00746 0.00745 -2.69116 D40 -0.00312 0.00002 0.00000 0.00066 0.00066 -0.00246 D41 -1.79590 0.00018 0.00000 -0.00614 -0.00614 -1.80203 D42 0.00205 -0.00002 0.00000 -0.00069 -0.00069 0.00136 D43 2.69755 0.00056 0.00000 -0.00749 -0.00749 2.69006 Item Value Threshold Converged? Maximum Force 0.003305 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.011620 0.001800 NO RMS Displacement 0.003990 0.001200 NO Predicted change in Energy= 7.152857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280622 1.260152 0.698274 2 1 0 -1.046997 1.853588 1.221949 3 6 0 0.512714 0.383115 1.412661 4 1 0 0.374134 0.276254 2.497489 5 1 0 1.506649 0.084198 1.045269 6 6 0 -0.280785 1.260590 -0.698613 7 1 0 -1.047377 1.854334 -1.221710 8 6 0 0.512723 0.384794 -1.413889 9 1 0 1.506314 0.084641 -1.046777 10 1 0 0.373072 0.277412 -2.498479 11 6 0 -0.259259 -1.451227 -0.690459 12 1 0 0.518064 -2.002644 -1.240148 13 1 0 -1.197411 -1.292532 -1.241813 14 6 0 -0.259970 -1.450467 0.691946 15 1 0 -1.199255 -1.292385 1.241673 16 1 0 0.515692 -2.003374 1.242627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101696 0.000000 3 C 1.381638 2.152060 0.000000 4 H 2.152657 2.476813 1.098852 0.000000 5 H 2.167397 3.111763 1.101016 1.851599 0.000000 6 C 1.396887 2.151113 2.420140 3.407771 2.760424 7 H 2.151118 2.443659 3.396805 4.282928 3.846509 8 C 2.420099 3.396723 2.826551 3.915337 2.669402 9 H 2.760466 3.846517 2.669301 3.725637 2.092047 10 H 3.407687 4.282816 3.915060 4.995969 3.725652 11 C 3.046410 3.898672 2.895491 3.680814 2.913540 12 H 3.878301 4.835480 3.567811 4.379957 3.248899 13 H 3.334762 3.998853 3.574711 4.348934 3.799747 14 C 2.710705 3.437600 2.116245 2.577525 2.366638 15 H 2.766697 3.149718 2.401536 2.552109 3.042281 16 H 3.403092 4.161561 2.392541 2.606036 2.319247 6 7 8 9 10 6 C 0.000000 7 H 1.101738 0.000000 8 C 1.381410 2.151835 0.000000 9 H 2.167440 3.111873 1.100948 0.000000 10 H 2.152600 2.476792 1.098804 1.851712 0.000000 11 C 2.711915 3.439490 2.119029 2.367087 2.580112 12 H 3.402956 4.162598 2.393757 2.317496 2.608270 13 H 2.766533 3.150505 2.401581 3.040522 2.551540 14 C 3.046952 3.899205 2.898237 2.915386 3.683086 15 H 3.335562 3.999146 3.577122 3.801750 4.350312 16 H 3.880238 4.837154 3.572175 3.253077 4.383858 11 12 13 14 15 11 C 0.000000 12 H 1.100205 0.000000 13 H 1.099683 1.856641 0.000000 14 C 1.382406 2.154815 2.154800 0.000000 15 H 2.154520 3.100498 2.483486 1.099748 0.000000 16 H 2.154585 2.482777 3.100397 1.100276 1.856488 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 -1.249619 0.708385 0.286019 2 1 0 -1.835060 1.236955 1.055179 3 6 0 -0.370808 1.415559 -0.511802 4 1 0 -0.254580 2.499524 -0.374018 5 1 0 -0.079743 1.045578 -1.507107 6 6 0 -1.261244 -0.688454 0.286529 7 1 0 -1.855376 -1.206620 1.056165 8 6 0 -0.395125 -1.410887 -0.511105 9 1 0 -0.096940 -1.046398 -1.506253 10 1 0 -0.295747 -2.496274 -0.371718 11 6 0 1.450412 -0.702028 0.251647 12 1 0 1.993572 -1.256278 -0.528246 13 1 0 1.291930 -1.251898 1.190705 14 6 0 1.460727 0.680339 0.252020 15 1 0 1.311683 1.231509 1.191937 16 1 0 2.014200 1.226413 -0.526490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3816245 3.8586065 2.4548873 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2149399739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000059 0.000297 -0.001384 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111660157165 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491049 0.000418939 -0.000179089 2 1 -0.000031037 0.000036170 0.000160204 3 6 0.000676934 -0.000709017 0.000407260 4 1 -0.000190016 -0.000202580 0.000033762 5 1 -0.000032799 0.000028317 0.000003682 6 6 -0.000528570 0.000515059 0.000208774 7 1 -0.000031458 0.000028389 -0.000146276 8 6 0.000670237 -0.000890401 -0.000389545 9 1 -0.000010250 0.000060487 -0.000013346 10 1 -0.000166361 -0.000184378 -0.000040805 11 6 -0.000018667 0.000309718 -0.001500314 12 1 0.000182851 0.000088902 0.000043021 13 1 -0.000093965 0.000081947 0.000090276 14 6 -0.000068886 0.000154728 0.001431191 15 1 -0.000076625 0.000132643 -0.000075546 16 1 0.000209662 0.000131077 -0.000033250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500314 RMS 0.000416799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001217553 RMS 0.000221485 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10613 0.01000 0.01314 0.02222 0.02442 Eigenvalues --- 0.02655 0.03590 0.04241 0.04634 0.05356 Eigenvalues --- 0.05393 0.05921 0.05961 0.06955 0.07712 Eigenvalues --- 0.08084 0.08398 0.08438 0.08718 0.09510 Eigenvalues --- 0.09885 0.10424 0.11572 0.15590 0.15701 Eigenvalues --- 0.19955 0.20161 0.21185 0.33428 0.33476 Eigenvalues --- 0.33663 0.33696 0.33729 0.33737 0.33789 Eigenvalues --- 0.33802 0.33834 0.33843 0.42507 0.48765 Eigenvalues --- 0.50398 0.57698 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D20 1 0.54945 0.54849 -0.19914 0.19878 0.18126 D5 R14 D2 D23 R8 1 -0.17891 -0.15978 -0.14864 0.14844 -0.14064 RFO step: Lambda0=6.909853131D-06 Lambda=-1.65819180D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176415 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08190 0.00012 0.00000 0.00012 0.00012 2.08202 R2 2.61092 0.00087 0.00000 0.00023 0.00023 2.61115 R3 2.63973 0.00053 0.00000 0.00013 0.00013 2.63986 R4 2.07653 0.00008 0.00000 0.00010 0.00010 2.07663 R5 2.08062 -0.00004 0.00000 -0.00044 -0.00044 2.08018 R6 3.99912 -0.00043 0.00000 0.00426 0.00426 4.00339 R7 2.08198 0.00011 0.00000 0.00008 0.00008 2.08206 R8 2.61049 0.00097 0.00000 0.00051 0.00051 2.61100 R9 2.08049 -0.00003 0.00000 -0.00035 -0.00035 2.08014 R10 2.07644 0.00008 0.00000 0.00014 0.00014 2.07658 R11 4.00438 -0.00048 0.00000 0.00161 0.00161 4.00599 R12 2.07909 0.00006 0.00000 0.00015 0.00015 2.07923 R13 2.07810 0.00005 0.00000 0.00010 0.00010 2.07820 R14 2.61237 0.00122 0.00000 0.00136 0.00136 2.61372 R15 2.07822 0.00005 0.00000 0.00004 0.00004 2.07827 R16 2.07922 0.00007 0.00000 0.00010 0.00010 2.07932 A1 2.08931 -0.00013 0.00000 -0.00135 -0.00135 2.08795 A2 2.06586 0.00009 0.00000 0.00069 0.00069 2.06655 A3 2.11452 0.00003 0.00000 0.00083 0.00083 2.11535 A4 2.09414 0.00005 0.00000 -0.00044 -0.00046 2.09368 A5 2.11549 0.00001 0.00000 0.00106 0.00106 2.11655 A6 1.73580 -0.00016 0.00000 -0.00150 -0.00150 1.73429 A7 2.00080 0.00002 0.00000 0.00187 0.00187 2.00267 A8 1.77819 -0.00009 0.00000 -0.00425 -0.00426 1.77393 A9 1.55154 0.00007 0.00000 -0.00022 -0.00022 1.55132 A10 2.06581 0.00009 0.00000 0.00068 0.00067 2.06648 A11 2.11475 0.00002 0.00000 0.00072 0.00073 2.11547 A12 2.08921 -0.00012 0.00000 -0.00128 -0.00128 2.08793 A13 2.11600 0.00000 0.00000 0.00071 0.00071 2.11671 A14 2.09444 0.00005 0.00000 -0.00056 -0.00057 2.09387 A15 1.73481 -0.00015 0.00000 -0.00090 -0.00090 1.73391 A16 2.00115 0.00001 0.00000 0.00167 0.00167 2.00282 A17 1.54952 0.00010 0.00000 0.00073 0.00073 1.55025 A18 1.77829 -0.00009 0.00000 -0.00418 -0.00419 1.77410 A19 1.57709 -0.00011 0.00000 -0.00248 -0.00249 1.57460 A20 1.58539 0.00001 0.00000 -0.00020 -0.00020 1.58518 A21 1.91889 0.00007 0.00000 0.00015 0.00015 1.91905 A22 2.00929 0.00009 0.00000 0.00235 0.00235 2.01164 A23 2.09470 -0.00001 0.00000 -0.00066 -0.00066 2.09404 A24 2.09539 -0.00006 0.00000 -0.00045 -0.00045 2.09493 A25 1.91862 0.00011 0.00000 0.00001 0.00001 1.91863 A26 1.58786 -0.00004 0.00000 -0.00103 -0.00103 1.58684 A27 1.57835 -0.00014 0.00000 -0.00319 -0.00319 1.57515 A28 2.09484 -0.00005 0.00000 -0.00019 -0.00020 2.09464 A29 2.09423 -0.00001 0.00000 -0.00039 -0.00040 2.09383 A30 2.00883 0.00009 0.00000 0.00256 0.00256 2.01139 D1 0.00546 0.00017 0.00000 0.00726 0.00726 0.01272 D2 -2.71418 -0.00004 0.00000 -0.00006 -0.00006 -2.71425 D3 1.92007 -0.00002 0.00000 0.00091 0.00091 1.92098 D4 -2.95740 0.00022 0.00000 0.00610 0.00610 -2.95130 D5 0.60614 0.00001 0.00000 -0.00122 -0.00122 0.60492 D6 -1.04279 0.00002 0.00000 -0.00026 -0.00026 -1.04304 D7 -0.00008 0.00000 0.00000 -0.00004 -0.00004 -0.00011 D8 -2.96586 0.00007 0.00000 -0.00066 -0.00066 -2.96652 D9 2.96512 -0.00006 0.00000 0.00091 0.00091 2.96603 D10 -0.00066 0.00001 0.00000 0.00028 0.00028 -0.00038 D11 0.90556 0.00002 0.00000 -0.00029 -0.00029 0.90527 D12 -1.23392 0.00006 0.00000 0.00038 0.00037 -1.23354 D13 3.04021 -0.00003 0.00000 -0.00210 -0.00210 3.03811 D14 3.06207 -0.00002 0.00000 -0.00275 -0.00275 3.05932 D15 0.92259 0.00002 0.00000 -0.00209 -0.00209 0.92050 D16 -1.08647 -0.00007 0.00000 -0.00457 -0.00456 -1.09103 D17 -1.21464 0.00001 0.00000 -0.00121 -0.00121 -1.21585 D18 2.92907 0.00005 0.00000 -0.00055 -0.00055 2.92852 D19 0.92001 -0.00004 0.00000 -0.00302 -0.00302 0.91699 D20 -0.60435 -0.00003 0.00000 0.00014 0.00014 -0.60421 D21 2.95586 -0.00019 0.00000 -0.00531 -0.00531 2.95055 D22 1.04167 0.00000 0.00000 0.00060 0.00060 1.04227 D23 2.71537 0.00002 0.00000 -0.00069 -0.00069 2.71468 D24 -0.00760 -0.00014 0.00000 -0.00614 -0.00614 -0.01374 D25 -1.92179 0.00004 0.00000 -0.00023 -0.00024 -1.92202 D26 -3.03793 0.00003 0.00000 0.00195 0.00195 -3.03597 D27 1.23581 -0.00006 0.00000 -0.00035 -0.00035 1.23546 D28 -0.90325 -0.00001 0.00000 0.00020 0.00020 -0.90305 D29 -0.91765 0.00004 0.00000 0.00274 0.00274 -0.91491 D30 -2.92710 -0.00005 0.00000 0.00044 0.00044 -2.92666 D31 1.21703 -0.00001 0.00000 0.00098 0.00098 1.21801 D32 1.08875 0.00007 0.00000 0.00430 0.00429 1.09304 D33 -0.92070 -0.00003 0.00000 0.00200 0.00199 -0.91871 D34 -3.05976 0.00002 0.00000 0.00254 0.00254 -3.05722 D35 -0.00130 0.00001 0.00000 0.00004 0.00004 -0.00126 D36 1.80210 0.00001 0.00000 -0.00135 -0.00135 1.80075 D37 -1.79239 0.00012 0.00000 0.00424 0.00424 -1.78814 D38 1.78863 -0.00009 0.00000 -0.00331 -0.00331 1.78532 D39 -2.69116 -0.00009 0.00000 -0.00470 -0.00470 -2.69586 D40 -0.00246 0.00002 0.00000 0.00089 0.00089 -0.00157 D41 -1.80203 -0.00002 0.00000 0.00042 0.00042 -1.80161 D42 0.00136 -0.00002 0.00000 -0.00096 -0.00096 0.00040 D43 2.69006 0.00009 0.00000 0.00463 0.00463 2.69469 Item Value Threshold Converged? Maximum Force 0.001218 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.007044 0.001800 NO RMS Displacement 0.001765 0.001200 NO Predicted change in Energy=-4.833417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280041 1.260040 0.698430 2 1 0 -1.046027 1.853511 1.222770 3 6 0 0.513670 0.384060 1.413934 4 1 0 0.370407 0.274002 2.497889 5 1 0 1.507473 0.084115 1.047717 6 6 0 -0.280295 1.260283 -0.698523 7 1 0 -1.046578 1.853880 -1.222328 8 6 0 0.513383 0.384973 -1.414726 9 1 0 1.507190 0.084641 -1.048911 10 1 0 0.369365 0.274672 -2.498527 11 6 0 -0.259712 -1.451494 -0.691123 12 1 0 0.519600 -2.000776 -1.240286 13 1 0 -1.197989 -1.291869 -1.242101 14 6 0 -0.260513 -1.451014 0.692000 15 1 0 -1.199676 -1.291349 1.241522 16 1 0 0.517430 -2.001226 1.242264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101760 0.000000 3 C 1.381761 2.151392 0.000000 4 H 2.152535 2.475290 1.098907 0.000000 5 H 2.167950 3.111554 1.100784 1.852558 0.000000 6 C 1.396953 2.151658 2.420872 3.407816 2.762036 7 H 2.151636 2.445098 3.397738 4.282975 3.848162 8 C 2.420887 3.397757 2.828660 3.916799 2.672519 9 H 2.762057 3.848163 2.672515 3.729333 2.096628 10 H 3.407817 4.283004 3.916649 4.996416 3.729270 11 C 3.046914 3.899273 2.898041 3.680242 2.916265 12 H 3.876979 4.834601 3.568243 4.378450 3.249249 13 H 3.334745 3.999012 3.576735 4.347337 3.802121 14 C 2.711132 3.437824 2.118500 2.575844 2.368318 15 H 2.765911 3.148667 2.402557 2.548322 3.042716 16 H 3.401113 4.159781 2.391458 2.602858 2.316610 6 7 8 9 10 6 C 0.000000 7 H 1.101780 0.000000 8 C 1.381680 2.151322 0.000000 9 H 2.167951 3.111594 1.100760 0.000000 10 H 2.152557 2.475374 1.098878 1.852606 0.000000 11 C 2.711864 3.439016 2.119879 2.368473 2.577226 12 H 3.401153 4.160723 2.392126 2.315366 2.604497 13 H 2.766065 3.149453 2.402164 3.041397 2.547401 14 C 3.047142 3.899343 2.899665 2.917838 3.681603 15 H 3.334646 3.998308 3.577749 3.803493 4.347675 16 H 3.878203 4.835513 3.571213 3.252684 4.381228 11 12 13 14 15 11 C 0.000000 12 H 1.100282 0.000000 13 H 1.099736 1.858135 0.000000 14 C 1.383123 2.155120 2.155211 0.000000 15 H 2.155063 3.101382 2.483624 1.099771 0.000000 16 H 2.155027 2.482551 3.101278 1.100327 1.858058 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 -1.251949 0.703979 0.286239 2 1 0 -1.839004 1.231000 1.055323 3 6 0 -0.377087 1.415545 -0.512231 4 1 0 -0.261498 2.499019 -0.369690 5 1 0 -0.084074 1.047915 -1.507579 6 6 0 -1.258335 -0.692959 0.286664 7 1 0 -1.850126 -1.214072 1.056173 8 6 0 -0.390441 -1.413084 -0.511596 9 1 0 -0.093820 -1.048690 -1.507039 10 1 0 -0.284140 -2.497345 -0.368038 11 6 0 1.453298 -0.697491 0.251582 12 1 0 1.995985 -1.249141 -0.530590 13 1 0 1.296270 -1.247670 1.190765 14 6 0 1.458907 0.685621 0.252217 15 1 0 1.306685 1.235932 1.192154 16 1 0 2.007367 1.233383 -0.528723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771507 3.8579820 2.4536541 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1974762338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000060 -0.000132 -0.001799 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655597183 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048068 0.000219016 0.000271801 2 1 -0.000098735 0.000003918 0.000031942 3 6 0.000093224 -0.000348182 0.000163136 4 1 0.000037383 -0.000026995 0.000022375 5 1 -0.000015977 0.000017751 -0.000024959 6 6 -0.000057290 0.000245752 -0.000279896 7 1 -0.000097485 -0.000001241 -0.000029243 8 6 0.000092393 -0.000402600 -0.000117560 9 1 -0.000008406 0.000032619 0.000017675 10 1 0.000042719 -0.000020342 -0.000024810 11 6 -0.000014470 0.000091405 -0.000016899 12 1 -0.000016774 0.000053119 0.000028419 13 1 0.000052216 0.000003464 0.000079042 14 6 -0.000024161 0.000014893 -0.000023528 15 1 0.000067574 0.000034031 -0.000070705 16 1 -0.000004144 0.000083392 -0.000026789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402600 RMS 0.000118843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435895 RMS 0.000077786 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09405 0.00999 0.01385 0.02220 0.02425 Eigenvalues --- 0.02657 0.03456 0.04246 0.04275 0.05364 Eigenvalues --- 0.05398 0.05570 0.05955 0.06953 0.07616 Eigenvalues --- 0.08082 0.08384 0.08438 0.08722 0.09509 Eigenvalues --- 0.09771 0.09874 0.11441 0.15594 0.15705 Eigenvalues --- 0.19954 0.20165 0.21173 0.33428 0.33485 Eigenvalues --- 0.33649 0.33696 0.33735 0.33738 0.33801 Eigenvalues --- 0.33804 0.33834 0.33846 0.43336 0.48774 Eigenvalues --- 0.50547 0.59425 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D20 1 0.55565 0.54288 -0.19358 0.19323 0.18531 D5 D23 D2 R14 A17 1 -0.17871 0.15652 -0.15453 -0.15328 -0.13611 RFO step: Lambda0=3.365784557D-07 Lambda=-1.81135051D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058399 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08202 0.00009 0.00000 0.00023 0.00023 2.08226 R2 2.61115 0.00029 0.00000 0.00031 0.00031 2.61146 R3 2.63986 0.00044 0.00000 0.00123 0.00123 2.64109 R4 2.07663 0.00002 0.00000 0.00004 0.00004 2.07668 R5 2.08018 -0.00001 0.00000 -0.00005 -0.00005 2.08013 R6 4.00339 -0.00012 0.00000 0.00106 0.00106 4.00445 R7 2.08206 0.00008 0.00000 0.00022 0.00022 2.08228 R8 2.61100 0.00031 0.00000 0.00032 0.00032 2.61132 R9 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08011 R10 2.07658 0.00002 0.00000 0.00005 0.00005 2.07663 R11 4.00599 -0.00013 0.00000 0.00013 0.00013 4.00612 R12 2.07923 -0.00005 0.00000 -0.00014 -0.00014 2.07909 R13 2.07820 -0.00008 0.00000 -0.00022 -0.00022 2.07798 R14 2.61372 -0.00009 0.00000 -0.00054 -0.00054 2.61319 R15 2.07827 -0.00009 0.00000 -0.00026 -0.00026 2.07801 R16 2.07932 -0.00006 0.00000 -0.00018 -0.00018 2.07914 A1 2.08795 0.00003 0.00000 0.00020 0.00020 2.08815 A2 2.06655 0.00001 0.00000 -0.00001 -0.00001 2.06654 A3 2.11535 -0.00005 0.00000 -0.00029 -0.00029 2.11506 A4 2.09368 0.00002 0.00000 0.00046 0.00046 2.09414 A5 2.11655 0.00000 0.00000 -0.00028 -0.00028 2.11627 A6 1.73429 -0.00005 0.00000 -0.00033 -0.00033 1.73396 A7 2.00267 -0.00001 0.00000 0.00013 0.00013 2.00279 A8 1.77393 0.00004 0.00000 -0.00024 -0.00024 1.77369 A9 1.55132 0.00000 0.00000 -0.00022 -0.00022 1.55109 A10 2.06648 0.00001 0.00000 0.00002 0.00002 2.06651 A11 2.11547 -0.00005 0.00000 -0.00035 -0.00035 2.11512 A12 2.08793 0.00002 0.00000 0.00021 0.00021 2.08814 A13 2.11671 0.00000 0.00000 -0.00036 -0.00036 2.11635 A14 2.09387 0.00001 0.00000 0.00039 0.00039 2.09426 A15 1.73391 -0.00004 0.00000 -0.00013 -0.00013 1.73378 A16 2.00282 -0.00001 0.00000 0.00007 0.00007 2.00289 A17 1.55025 0.00001 0.00000 0.00013 0.00013 1.55038 A18 1.77410 0.00003 0.00000 -0.00028 -0.00028 1.77382 A19 1.57460 -0.00005 0.00000 -0.00058 -0.00058 1.57403 A20 1.58518 -0.00002 0.00000 -0.00015 -0.00015 1.58504 A21 1.91905 0.00008 0.00000 0.00002 0.00002 1.91907 A22 2.01164 0.00002 0.00000 0.00036 0.00036 2.01199 A23 2.09404 -0.00003 0.00000 0.00012 0.00012 2.09416 A24 2.09493 0.00000 0.00000 -0.00016 -0.00016 2.09477 A25 1.91863 0.00011 0.00000 0.00005 0.00005 1.91868 A26 1.58684 -0.00005 0.00000 -0.00061 -0.00061 1.58623 A27 1.57515 -0.00008 0.00000 -0.00083 -0.00083 1.57432 A28 2.09464 0.00001 0.00000 -0.00006 -0.00006 2.09458 A29 2.09383 -0.00002 0.00000 0.00021 0.00021 2.09404 A30 2.01139 0.00002 0.00000 0.00046 0.00046 2.01185 D1 0.01272 -0.00001 0.00000 -0.00053 -0.00053 0.01219 D2 -2.71425 -0.00003 0.00000 -0.00141 -0.00141 -2.71566 D3 1.92098 0.00000 0.00000 -0.00088 -0.00088 1.92010 D4 -2.95130 0.00005 0.00000 0.00011 0.00011 -2.95119 D5 0.60492 0.00003 0.00000 -0.00077 -0.00077 0.60415 D6 -1.04304 0.00007 0.00000 -0.00024 -0.00024 -1.04328 D7 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D8 -2.96652 0.00007 0.00000 0.00075 0.00075 -2.96578 D9 2.96603 -0.00006 0.00000 -0.00063 -0.00063 2.96539 D10 -0.00038 0.00000 0.00000 0.00013 0.00013 -0.00025 D11 0.90527 0.00003 0.00000 0.00032 0.00032 0.90559 D12 -1.23354 0.00002 0.00000 0.00064 0.00064 -1.23290 D13 3.03811 0.00000 0.00000 0.00020 0.00020 3.03832 D14 3.05932 0.00004 0.00000 0.00061 0.00061 3.05992 D15 0.92050 0.00003 0.00000 0.00093 0.00093 0.92143 D16 -1.09103 0.00001 0.00000 0.00049 0.00049 -1.09054 D17 -1.21585 0.00004 0.00000 0.00067 0.00067 -1.21518 D18 2.92852 0.00003 0.00000 0.00100 0.00100 2.92952 D19 0.91699 0.00001 0.00000 0.00056 0.00056 0.91755 D20 -0.60421 -0.00004 0.00000 0.00040 0.00040 -0.60381 D21 2.95055 -0.00004 0.00000 0.00011 0.00011 2.95066 D22 1.04227 -0.00006 0.00000 0.00040 0.00040 1.04267 D23 2.71468 0.00002 0.00000 0.00119 0.00119 2.71587 D24 -0.01374 0.00002 0.00000 0.00091 0.00091 -0.01284 D25 -1.92202 0.00001 0.00000 0.00119 0.00119 -1.92083 D26 -3.03597 0.00000 0.00000 -0.00056 -0.00056 -3.03654 D27 1.23546 -0.00002 0.00000 -0.00091 -0.00091 1.23455 D28 -0.90305 -0.00004 0.00000 -0.00068 -0.00068 -0.90372 D29 -0.91491 -0.00001 0.00000 -0.00092 -0.00092 -0.91583 D30 -2.92666 -0.00003 0.00000 -0.00127 -0.00127 -2.92793 D31 1.21801 -0.00004 0.00000 -0.00103 -0.00103 1.21698 D32 1.09304 -0.00001 0.00000 -0.00084 -0.00084 1.09220 D33 -0.91871 -0.00003 0.00000 -0.00119 -0.00119 -0.91989 D34 -3.05722 -0.00004 0.00000 -0.00096 -0.00096 -3.05817 D35 -0.00126 0.00000 0.00000 0.00019 0.00019 -0.00107 D36 1.80075 0.00002 0.00000 -0.00058 -0.00058 1.80017 D37 -1.78814 0.00004 0.00000 0.00109 0.00109 -1.78705 D38 1.78532 -0.00002 0.00000 -0.00046 -0.00046 1.78485 D39 -2.69586 -0.00001 0.00000 -0.00123 -0.00123 -2.69709 D40 -0.00157 0.00001 0.00000 0.00044 0.00044 -0.00112 D41 -1.80161 -0.00003 0.00000 0.00044 0.00044 -1.80117 D42 0.00040 -0.00001 0.00000 -0.00033 -0.00033 0.00007 D43 2.69469 0.00001 0.00000 0.00134 0.00134 2.69604 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001915 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-7.374793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280145 1.260151 0.698778 2 1 0 -1.046763 1.853026 1.223128 3 6 0 0.514034 0.384171 1.414077 4 1 0 0.371291 0.273471 2.498059 5 1 0 1.507498 0.084197 1.047039 6 6 0 -0.280375 1.260330 -0.698825 7 1 0 -1.047264 1.853256 -1.222748 8 6 0 0.513719 0.384814 -1.414646 9 1 0 1.507261 0.084692 -1.047985 10 1 0 0.370378 0.273946 -2.498508 11 6 0 -0.260047 -1.451476 -0.691107 12 1 0 0.519268 -2.000420 -1.240455 13 1 0 -1.198246 -1.291205 -1.241792 14 6 0 -0.260749 -1.451136 0.691731 15 1 0 -1.199638 -1.290635 1.241209 16 1 0 0.517463 -2.000734 1.242043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101883 0.000000 3 C 1.381923 2.151763 0.000000 4 H 2.152979 2.476151 1.098930 0.000000 5 H 2.167906 3.111914 1.100759 1.852633 0.000000 6 C 1.397603 2.152333 2.421383 3.408610 2.761850 7 H 2.152326 2.445875 3.398339 4.283973 3.848156 8 C 2.421362 3.398323 2.828723 3.916879 2.671677 9 H 2.761830 3.848116 2.671691 3.728336 2.095024 10 H 3.408580 4.283965 3.916773 4.996567 3.728263 11 C 3.047147 3.899096 2.898379 3.680327 2.916103 12 H 3.876984 4.834329 3.568311 4.378237 3.248823 13 H 3.334387 3.998120 3.576650 4.347199 3.801516 14 C 2.711365 3.437686 2.119062 2.576152 2.368584 15 H 2.765177 3.147428 2.402401 2.548317 3.042442 16 H 3.400689 4.159162 2.391105 2.602105 2.316277 6 7 8 9 10 6 C 0.000000 7 H 1.101896 0.000000 8 C 1.381852 2.151700 0.000000 9 H 2.167874 3.111906 1.100744 0.000000 10 H 2.152973 2.476185 1.098907 1.852656 0.000000 11 C 2.711893 3.438547 2.119949 2.368660 2.577056 12 H 3.400777 4.159946 2.391592 2.315354 2.603384 13 H 2.765435 3.148141 2.402028 3.041450 2.547472 14 C 3.047307 3.899082 2.899541 2.917402 3.681285 15 H 3.334096 3.997293 3.577190 3.802530 4.347223 16 H 3.877893 4.834956 3.570553 3.251605 4.380357 11 12 13 14 15 11 C 0.000000 12 H 1.100206 0.000000 13 H 1.099617 1.858182 0.000000 14 C 1.382838 2.154874 2.154760 0.000000 15 H 2.154657 3.101143 2.483002 1.099636 0.000000 16 H 2.154826 2.482499 3.101052 1.100234 1.858138 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 -1.252969 0.702652 0.286462 2 1 0 -1.840068 1.228863 1.056244 3 6 0 -0.379111 1.415211 -0.512502 4 1 0 -0.264308 2.498856 -0.370438 5 1 0 -0.085654 1.047199 -1.507551 6 6 0 -1.257443 -0.694944 0.286793 7 1 0 -1.847813 -1.217000 1.056920 8 6 0 -0.388446 -1.413496 -0.511982 9 1 0 -0.092586 -1.047813 -1.507161 10 1 0 -0.280136 -2.497686 -0.369167 11 6 0 1.454224 -0.695563 0.251772 12 1 0 1.997246 -1.246638 -0.530467 13 1 0 1.297346 -1.245702 1.190864 14 6 0 1.458138 0.687270 0.252377 15 1 0 1.304416 1.237289 1.192083 16 1 0 2.005201 1.235847 -0.528839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762516 3.8575570 2.4536232 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1944013352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000007 -0.000659 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654819870 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088072 -0.000013306 -0.000049253 2 1 -0.000001743 -0.000047263 -0.000037323 3 6 -0.000085870 0.000079297 -0.000009609 4 1 0.000023791 0.000003687 -0.000021789 5 1 -0.000010168 -0.000002929 -0.000005237 6 6 0.000067313 0.000008029 0.000058912 7 1 -0.000001210 -0.000048724 0.000040470 8 6 -0.000066361 0.000034829 0.000029513 9 1 -0.000003690 0.000003920 0.000000575 10 1 0.000026724 0.000005857 0.000016290 11 6 -0.000028420 -0.000037196 -0.000020093 12 1 0.000007705 0.000018261 -0.000013562 13 1 -0.000006992 0.000007853 0.000003444 14 6 -0.000027515 -0.000076387 -0.000011046 15 1 0.000001856 0.000025986 0.000004075 16 1 0.000016507 0.000038085 0.000014634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088072 RMS 0.000035704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125338 RMS 0.000024239 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10263 0.00907 0.01166 0.02219 0.02374 Eigenvalues --- 0.02605 0.02974 0.04214 0.04251 0.05247 Eigenvalues --- 0.05383 0.05490 0.05959 0.06953 0.07608 Eigenvalues --- 0.08082 0.08366 0.08437 0.08732 0.09499 Eigenvalues --- 0.09687 0.09866 0.11413 0.15575 0.15702 Eigenvalues --- 0.19939 0.20161 0.21222 0.33427 0.33554 Eigenvalues --- 0.33642 0.33696 0.33737 0.33740 0.33802 Eigenvalues --- 0.33819 0.33834 0.33893 0.43877 0.48775 Eigenvalues --- 0.50791 0.63163 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D5 1 0.55952 0.54568 0.20440 -0.20204 -0.17462 D20 D2 D23 R14 R2 1 0.17312 -0.16068 0.15605 -0.14847 -0.13251 RFO step: Lambda0=3.377814384D-08 Lambda=-3.33382704D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041922 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 -0.00004 0.00000 -0.00014 -0.00014 2.08211 R2 2.61146 -0.00011 0.00000 -0.00008 -0.00008 2.61138 R3 2.64109 -0.00013 0.00000 -0.00030 -0.00030 2.64079 R4 2.07668 -0.00002 0.00000 -0.00008 -0.00008 2.07659 R5 2.08013 -0.00001 0.00000 0.00001 0.00001 2.08014 R6 4.00445 0.00002 0.00000 -0.00029 -0.00029 4.00416 R7 2.08228 -0.00004 0.00000 -0.00015 -0.00015 2.08213 R8 2.61132 -0.00008 0.00000 0.00000 0.00000 2.61132 R9 2.08011 0.00000 0.00000 0.00003 0.00003 2.08014 R10 2.07663 -0.00002 0.00000 -0.00006 -0.00006 2.07657 R11 4.00612 0.00001 0.00000 -0.00107 -0.00107 4.00506 R12 2.07909 0.00000 0.00000 0.00005 0.00005 2.07914 R13 2.07798 0.00001 0.00000 0.00006 0.00006 2.07803 R14 2.61319 0.00001 0.00000 0.00025 0.00025 2.61344 R15 2.07801 0.00000 0.00000 0.00004 0.00004 2.07805 R16 2.07914 0.00000 0.00000 0.00002 0.00002 2.07916 A1 2.08815 0.00000 0.00000 0.00009 0.00009 2.08824 A2 2.06654 -0.00002 0.00000 -0.00015 -0.00015 2.06638 A3 2.11506 0.00002 0.00000 -0.00007 -0.00007 2.11499 A4 2.09414 0.00001 0.00000 0.00022 0.00022 2.09436 A5 2.11627 -0.00001 0.00000 -0.00022 -0.00022 2.11606 A6 1.73396 0.00000 0.00000 -0.00005 -0.00005 1.73391 A7 2.00279 0.00000 0.00000 -0.00009 -0.00009 2.00270 A8 1.77369 -0.00001 0.00000 0.00008 0.00008 1.77377 A9 1.55109 0.00000 0.00000 0.00015 0.00015 1.55125 A10 2.06651 -0.00003 0.00000 -0.00014 -0.00014 2.06637 A11 2.11512 0.00002 0.00000 -0.00011 -0.00011 2.11501 A12 2.08814 0.00000 0.00000 0.00011 0.00011 2.08825 A13 2.11635 -0.00001 0.00000 -0.00029 -0.00029 2.11606 A14 2.09426 0.00001 0.00000 0.00020 0.00020 2.09446 A15 1.73378 0.00000 0.00000 0.00007 0.00007 1.73385 A16 2.00289 -0.00001 0.00000 -0.00015 -0.00015 2.00274 A17 1.55038 0.00002 0.00000 0.00047 0.00047 1.55086 A18 1.77382 -0.00001 0.00000 0.00004 0.00004 1.77385 A19 1.57403 0.00000 0.00000 -0.00009 -0.00009 1.57394 A20 1.58504 0.00002 0.00000 0.00027 0.00027 1.58531 A21 1.91907 -0.00004 0.00000 -0.00011 -0.00011 1.91895 A22 2.01199 0.00000 0.00000 0.00002 0.00002 2.01201 A23 2.09416 0.00002 0.00000 0.00018 0.00018 2.09434 A24 2.09477 -0.00001 0.00000 -0.00022 -0.00022 2.09456 A25 1.91868 0.00000 0.00000 -0.00003 -0.00003 1.91865 A26 1.58623 -0.00001 0.00000 -0.00023 -0.00023 1.58599 A27 1.57432 -0.00002 0.00000 -0.00028 -0.00028 1.57404 A28 2.09458 0.00000 0.00000 -0.00012 -0.00012 2.09446 A29 2.09404 0.00002 0.00000 0.00024 0.00024 2.09428 A30 2.01185 0.00000 0.00000 0.00011 0.00011 2.01196 D1 0.01219 -0.00002 0.00000 -0.00105 -0.00105 0.01114 D2 -2.71566 -0.00002 0.00000 -0.00079 -0.00079 -2.71645 D3 1.92010 -0.00002 0.00000 -0.00090 -0.00090 1.91920 D4 -2.95119 -0.00001 0.00000 -0.00018 -0.00018 -2.95136 D5 0.60415 0.00000 0.00000 0.00008 0.00008 0.60423 D6 -1.04328 -0.00001 0.00000 -0.00003 -0.00003 -1.04330 D7 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D8 -2.96578 0.00001 0.00000 0.00094 0.00094 -2.96483 D9 2.96539 -0.00001 0.00000 -0.00080 -0.00080 2.96459 D10 -0.00025 0.00000 0.00000 0.00011 0.00011 -0.00014 D11 0.90559 -0.00002 0.00000 -0.00015 -0.00015 0.90544 D12 -1.23290 -0.00001 0.00000 0.00009 0.00009 -1.23281 D13 3.03832 -0.00001 0.00000 -0.00002 -0.00002 3.03830 D14 3.05992 0.00000 0.00000 0.00010 0.00010 3.06002 D15 0.92143 0.00001 0.00000 0.00034 0.00034 0.92177 D16 -1.09054 0.00001 0.00000 0.00023 0.00023 -1.09030 D17 -1.21518 -0.00001 0.00000 0.00004 0.00004 -1.21513 D18 2.92952 0.00000 0.00000 0.00028 0.00028 2.92980 D19 0.91755 0.00000 0.00000 0.00018 0.00018 0.91772 D20 -0.60381 0.00000 0.00000 -0.00032 -0.00032 -0.60413 D21 2.95066 0.00001 0.00000 0.00040 0.00040 2.95106 D22 1.04267 0.00002 0.00000 0.00023 0.00023 1.04290 D23 2.71587 0.00001 0.00000 0.00063 0.00063 2.71650 D24 -0.01284 0.00003 0.00000 0.00134 0.00134 -0.01150 D25 -1.92083 0.00003 0.00000 0.00118 0.00118 -1.91965 D26 -3.03654 0.00000 0.00000 -0.00054 -0.00054 -3.03708 D27 1.23455 0.00001 0.00000 -0.00056 -0.00056 1.23399 D28 -0.90372 0.00001 0.00000 -0.00041 -0.00041 -0.90414 D29 -0.91583 0.00000 0.00000 -0.00074 -0.00074 -0.91657 D30 -2.92793 0.00000 0.00000 -0.00076 -0.00076 -2.92869 D31 1.21698 0.00001 0.00000 -0.00061 -0.00061 1.21637 D32 1.09220 -0.00001 0.00000 -0.00079 -0.00079 1.09141 D33 -0.91989 -0.00001 0.00000 -0.00081 -0.00081 -0.92070 D34 -3.05817 0.00000 0.00000 -0.00066 -0.00066 -3.05883 D35 -0.00107 0.00001 0.00000 0.00032 0.00032 -0.00075 D36 1.80017 -0.00001 0.00000 -0.00005 -0.00005 1.80012 D37 -1.78705 0.00003 0.00000 0.00057 0.00057 -1.78648 D38 1.78485 -0.00001 0.00000 0.00022 0.00022 1.78507 D39 -2.69709 -0.00003 0.00000 -0.00015 -0.00015 -2.69724 D40 -0.00112 0.00001 0.00000 0.00047 0.00047 -0.00065 D41 -1.80117 0.00001 0.00000 0.00017 0.00017 -1.80101 D42 0.00007 -0.00001 0.00000 -0.00020 -0.00020 -0.00014 D43 2.69604 0.00003 0.00000 0.00042 0.00042 2.69645 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-1.498100D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1019 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3819 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3976 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0989 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1191 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1019 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3819 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1199 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3828 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6423 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.4038 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.1839 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.9852 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.2534 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.3485 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.7516 -DE/DX = 0.0 ! ! A8 A(4,3,14) 101.625 -DE/DX = 0.0 ! ! A9 A(5,3,14) 88.8712 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.4022 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.1875 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6415 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.2577 -DE/DX = 0.0 ! ! A14 A(6,8,10) 119.9925 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.3381 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.757 -DE/DX = 0.0 ! ! A17 A(9,8,11) 88.8303 -DE/DX = 0.0 ! ! A18 A(10,8,11) 101.6322 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.1852 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.816 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9544 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2788 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9865 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0217 -DE/DX = 0.0 ! ! A25 A(3,14,11) 109.9322 -DE/DX = 0.0 ! ! A26 A(3,14,15) 90.8841 -DE/DX = 0.0 ! ! A27 A(3,14,16) 90.202 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0106 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9798 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2706 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.6984 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -155.5958 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 110.0136 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -169.0905 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 34.6153 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -59.7753 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0075 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -169.9264 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 169.9044 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0145 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 51.8867 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -70.6398 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 174.0827 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 175.3208 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 52.7943 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -62.4832 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) -69.6246 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 167.8489 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 52.5715 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) -34.5959 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) 169.0604 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) 59.7406 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 155.6081 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7356 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -110.0554 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -173.9808 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 70.7347 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -51.7796 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -52.4733 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.7579 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.7279 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 62.5785 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -52.7061 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -175.2203 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) -0.0614 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 103.142 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -102.3904 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) 102.2646 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.532 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0644 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) -103.1995 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0038 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.4714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280145 1.260151 0.698778 2 1 0 -1.046763 1.853026 1.223128 3 6 0 0.514034 0.384171 1.414077 4 1 0 0.371291 0.273471 2.498059 5 1 0 1.507498 0.084197 1.047039 6 6 0 -0.280375 1.260330 -0.698825 7 1 0 -1.047264 1.853256 -1.222748 8 6 0 0.513719 0.384814 -1.414646 9 1 0 1.507261 0.084692 -1.047985 10 1 0 0.370378 0.273946 -2.498508 11 6 0 -0.260047 -1.451476 -0.691107 12 1 0 0.519268 -2.000420 -1.240455 13 1 0 -1.198246 -1.291205 -1.241792 14 6 0 -0.260749 -1.451136 0.691731 15 1 0 -1.199638 -1.290635 1.241209 16 1 0 0.517463 -2.000734 1.242043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101883 0.000000 3 C 1.381923 2.151763 0.000000 4 H 2.152979 2.476151 1.098930 0.000000 5 H 2.167906 3.111914 1.100759 1.852633 0.000000 6 C 1.397603 2.152333 2.421383 3.408610 2.761850 7 H 2.152326 2.445875 3.398339 4.283973 3.848156 8 C 2.421362 3.398323 2.828723 3.916879 2.671677 9 H 2.761830 3.848116 2.671691 3.728336 2.095024 10 H 3.408580 4.283965 3.916773 4.996567 3.728263 11 C 3.047147 3.899096 2.898379 3.680327 2.916103 12 H 3.876984 4.834329 3.568311 4.378237 3.248823 13 H 3.334387 3.998120 3.576650 4.347199 3.801516 14 C 2.711365 3.437686 2.119062 2.576152 2.368584 15 H 2.765177 3.147428 2.402401 2.548317 3.042442 16 H 3.400689 4.159162 2.391105 2.602105 2.316277 6 7 8 9 10 6 C 0.000000 7 H 1.101896 0.000000 8 C 1.381852 2.151700 0.000000 9 H 2.167874 3.111906 1.100744 0.000000 10 H 2.152973 2.476185 1.098907 1.852656 0.000000 11 C 2.711893 3.438547 2.119949 2.368660 2.577056 12 H 3.400777 4.159946 2.391592 2.315354 2.603384 13 H 2.765435 3.148141 2.402028 3.041450 2.547472 14 C 3.047307 3.899082 2.899541 2.917402 3.681285 15 H 3.334096 3.997293 3.577190 3.802530 4.347223 16 H 3.877893 4.834956 3.570553 3.251605 4.380357 11 12 13 14 15 11 C 0.000000 12 H 1.100206 0.000000 13 H 1.099617 1.858182 0.000000 14 C 1.382838 2.154874 2.154760 0.000000 15 H 2.154657 3.101143 2.483002 1.099636 0.000000 16 H 2.154826 2.482499 3.101052 1.100234 1.858138 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 -1.252969 0.702652 0.286462 2 1 0 -1.840068 1.228863 1.056244 3 6 0 -0.379111 1.415211 -0.512502 4 1 0 -0.264308 2.498856 -0.370438 5 1 0 -0.085654 1.047199 -1.507551 6 6 0 -1.257443 -0.694944 0.286793 7 1 0 -1.847813 -1.217000 1.056920 8 6 0 -0.388446 -1.413496 -0.511982 9 1 0 -0.092586 -1.047813 -1.507161 10 1 0 -0.280136 -2.497686 -0.369167 11 6 0 1.454224 -0.695563 0.251772 12 1 0 1.997246 -1.246638 -0.530467 13 1 0 1.297346 -1.245702 1.190864 14 6 0 1.458138 0.687270 0.252377 15 1 0 1.304416 1.237289 1.192083 16 1 0 2.005201 1.235847 -0.528839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762516 3.8575570 2.4536232 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36466 -1.17083 -1.10550 -0.89136 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61835 -0.58399 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46889 -0.45569 -0.43858 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32390 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16105 0.16358 0.16857 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165179 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169093 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897627 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165062 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878525 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890018 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897603 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212229 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891968 0.000000 0.000000 0.000000 14 C 0.000000 4.212083 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895393 Mulliken charges: 1 1 C -0.165179 2 H 0.121485 3 C -0.169093 4 H 0.102373 5 H 0.109959 6 C -0.165062 7 H 0.121475 8 C -0.169255 9 H 0.109982 10 H 0.102397 11 C -0.212229 12 H 0.104596 13 H 0.108032 14 C -0.212083 15 H 0.107994 16 H 0.104607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043694 3 C 0.043239 6 C -0.043587 8 C 0.043125 11 C 0.000399 14 C 0.000518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5453 Y= -0.0013 Z= -0.1268 Tot= 0.5598 N-N= 1.421944013352D+02 E-N=-2.403572488577D+02 KE=-2.140057643827D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RAM1|ZDO|C6H10|SH2313|17-Oct-2015|0 ||# opt=(ts,modredundant) freq am1 geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.2801447249,1.2601505725,0.698778 3588|H,-1.046763,1.853025998,1.2231276284|C,0.5140344577,0.3841712457, 1.4140769395|H,0.3712914802,0.2734706046,2.4980589217|H,1.5074981661,0 .084197496,1.0470386986|C,-0.2803750009,1.2603300061,-0.6988245487|H,- 1.0472639857,1.8532558286,-1.2227475932|C,0.5137190137,0.3848137409,-1 .4146457864|H,1.5072605603,0.0846918992,-1.0479849683|H,0.3703780696,0 .2739462573,-2.4985080003|C,-0.2600468304,-1.451476254,-0.6911067405|H ,0.5192680867,-2.0004199226,-1.240454554|H,-1.1982456658,-1.2912045305 ,-1.2417921053|C,-0.2607488021,-1.4511357009,0.6917314098|H,-1.1996379 834,-1.2906350384,1.2412090445|H,0.5174625388,-2.0007343224,1.24204329 54||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116548|RMSD=3.466e-009|RM SF=3.570e-005|Dipole=0.0487417,-0.2147867,0.0001615|PG=C01 [X(C6H10)]| |@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 17 13:08:59 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2801447249,1.2601505725,0.6987783588 H,0,-1.046763,1.853025998,1.2231276284 C,0,0.5140344577,0.3841712457,1.4140769395 H,0,0.3712914802,0.2734706046,2.4980589217 H,0,1.5074981661,0.084197496,1.0470386986 C,0,-0.2803750009,1.2603300061,-0.6988245487 H,0,-1.0472639857,1.8532558286,-1.2227475932 C,0,0.5137190137,0.3848137409,-1.4146457864 H,0,1.5072605603,0.0846918992,-1.0479849683 H,0,0.3703780696,0.2739462573,-2.4985080003 C,0,-0.2600468304,-1.451476254,-0.6911067405 H,0,0.5192680867,-2.0004199226,-1.240454554 H,0,-1.1982456658,-1.2912045305,-1.2417921053 C,0,-0.2607488021,-1.4511357009,0.6917314098 H,0,-1.1996379834,-1.2906350384,1.2412090445 H,0,0.5174625388,-2.0007343224,1.2420432954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1019 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3976 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1191 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1019 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1007 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1199 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3828 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6423 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.4038 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.1839 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.9852 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.2534 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 99.3485 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.7516 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 101.625 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 88.8712 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.4022 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.1875 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6415 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.2577 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 119.9925 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.3381 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.757 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 88.8303 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 101.6322 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.1852 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.816 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9544 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2788 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9865 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0217 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 109.9322 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 90.8841 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 90.202 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0106 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9798 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2706 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.6984 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -155.5958 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 110.0136 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -169.0905 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 34.6153 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -59.7753 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0075 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -169.9264 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 169.9044 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0145 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) 51.8867 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) -70.6398 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) 174.0827 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) 175.3208 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) 52.7943 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -62.4832 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,11) -69.6246 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) 167.8489 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) 52.5715 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) -34.5959 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) 169.0604 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) 59.7406 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 155.6081 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7356 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -110.0554 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -173.9808 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 70.7347 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -51.7796 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -52.4733 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.7579 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.7279 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 62.5785 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -52.7061 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -175.2203 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,3) -0.0614 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 103.142 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -102.3904 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,3) 102.2646 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.532 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0644 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) -103.1995 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0038 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.4714 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280145 1.260151 0.698778 2 1 0 -1.046763 1.853026 1.223128 3 6 0 0.514034 0.384171 1.414077 4 1 0 0.371291 0.273471 2.498059 5 1 0 1.507498 0.084197 1.047039 6 6 0 -0.280375 1.260330 -0.698825 7 1 0 -1.047264 1.853256 -1.222748 8 6 0 0.513719 0.384814 -1.414646 9 1 0 1.507261 0.084692 -1.047985 10 1 0 0.370378 0.273946 -2.498508 11 6 0 -0.260047 -1.451476 -0.691107 12 1 0 0.519268 -2.000420 -1.240455 13 1 0 -1.198246 -1.291205 -1.241792 14 6 0 -0.260749 -1.451136 0.691731 15 1 0 -1.199638 -1.290635 1.241209 16 1 0 0.517463 -2.000734 1.242043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101883 0.000000 3 C 1.381923 2.151763 0.000000 4 H 2.152979 2.476151 1.098930 0.000000 5 H 2.167906 3.111914 1.100759 1.852633 0.000000 6 C 1.397603 2.152333 2.421383 3.408610 2.761850 7 H 2.152326 2.445875 3.398339 4.283973 3.848156 8 C 2.421362 3.398323 2.828723 3.916879 2.671677 9 H 2.761830 3.848116 2.671691 3.728336 2.095024 10 H 3.408580 4.283965 3.916773 4.996567 3.728263 11 C 3.047147 3.899096 2.898379 3.680327 2.916103 12 H 3.876984 4.834329 3.568311 4.378237 3.248823 13 H 3.334387 3.998120 3.576650 4.347199 3.801516 14 C 2.711365 3.437686 2.119062 2.576152 2.368584 15 H 2.765177 3.147428 2.402401 2.548317 3.042442 16 H 3.400689 4.159162 2.391105 2.602105 2.316277 6 7 8 9 10 6 C 0.000000 7 H 1.101896 0.000000 8 C 1.381852 2.151700 0.000000 9 H 2.167874 3.111906 1.100744 0.000000 10 H 2.152973 2.476185 1.098907 1.852656 0.000000 11 C 2.711893 3.438547 2.119949 2.368660 2.577056 12 H 3.400777 4.159946 2.391592 2.315354 2.603384 13 H 2.765435 3.148141 2.402028 3.041450 2.547472 14 C 3.047307 3.899082 2.899541 2.917402 3.681285 15 H 3.334096 3.997293 3.577190 3.802530 4.347223 16 H 3.877893 4.834956 3.570553 3.251605 4.380357 11 12 13 14 15 11 C 0.000000 12 H 1.100206 0.000000 13 H 1.099617 1.858182 0.000000 14 C 1.382838 2.154874 2.154760 0.000000 15 H 2.154657 3.101143 2.483002 1.099636 0.000000 16 H 2.154826 2.482499 3.101052 1.100234 1.858138 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 -1.252969 0.702652 0.286462 2 1 0 -1.840068 1.228863 1.056244 3 6 0 -0.379111 1.415211 -0.512502 4 1 0 -0.264308 2.498856 -0.370438 5 1 0 -0.085654 1.047199 -1.507551 6 6 0 -1.257443 -0.694944 0.286793 7 1 0 -1.847813 -1.217000 1.056920 8 6 0 -0.388446 -1.413496 -0.511982 9 1 0 -0.092586 -1.047813 -1.507161 10 1 0 -0.280136 -2.497686 -0.369167 11 6 0 1.454224 -0.695563 0.251772 12 1 0 1.997246 -1.246638 -0.530467 13 1 0 1.297346 -1.245702 1.190864 14 6 0 1.458138 0.687270 0.252377 15 1 0 1.304416 1.237289 1.192083 16 1 0 2.005201 1.235847 -0.528839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762516 3.8575570 2.4536232 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1944013352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654819871 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=8.24D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.65D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.24D-08 Max=5.03D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.96D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36466 -1.17083 -1.10550 -0.89136 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61835 -0.58399 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46889 -0.45569 -0.43858 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32390 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16105 0.16358 0.16857 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165179 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169093 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897627 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165062 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878525 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890018 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897603 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212229 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891968 0.000000 0.000000 0.000000 14 C 0.000000 4.212083 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895393 Mulliken charges: 1 1 C -0.165179 2 H 0.121485 3 C -0.169093 4 H 0.102373 5 H 0.109959 6 C -0.165062 7 H 0.121475 8 C -0.169255 9 H 0.109982 10 H 0.102397 11 C -0.212229 12 H 0.104596 13 H 0.108032 14 C -0.212083 15 H 0.107994 16 H 0.104607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043694 3 C 0.043239 6 C -0.043587 8 C 0.043125 11 C 0.000399 14 C 0.000518 APT charges: 1 1 C -0.169105 2 H 0.101575 3 C -0.032849 4 H 0.067366 5 H 0.044924 6 C -0.168700 7 H 0.101533 8 C -0.033197 9 H 0.044982 10 H 0.067367 11 C -0.129073 12 H 0.064581 13 H 0.052475 14 C -0.128965 15 H 0.052410 16 H 0.064636 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067530 3 C 0.079442 6 C -0.067167 8 C 0.079152 11 C -0.012017 14 C -0.011919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5453 Y= -0.0013 Z= -0.1268 Tot= 0.5598 N-N= 1.421944013352D+02 E-N=-2.403572488575D+02 KE=-2.140057643810D+01 Exact polarizability: 66.768 0.029 74.376 -8.405 0.029 41.017 Approx polarizability: 55.345 0.024 63.284 -7.313 0.027 28.358 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 --- -955.8737 -0.0312 -0.0106 -0.0032 3.7083 5.2195 Low frequencies --- 7.8638 147.1614 246.8015 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3266424 1.4044902 1.2389420 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 -- -955.8737 147.1611 246.8014 Red. masses -- 6.2230 1.9528 4.8553 Frc consts -- 3.3501 0.0249 0.1742 IR Inten -- 5.5946 0.2688 0.3408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 2 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.04 0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 4 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 5 1 -0.27 0.08 -0.16 -0.10 0.12 0.02 0.07 -0.14 0.02 6 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 7 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 8 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 9 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 10 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 11 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.02 0.23 0.03 12 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 13 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 14 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 15 1 0.22 -0.06 0.09 0.22 0.23 -0.29 0.20 0.27 -0.02 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.4245 389.5508 422.1947 Red. masses -- 2.8234 2.8260 2.0658 Frc consts -- 0.1235 0.2527 0.2169 IR Inten -- 0.4651 0.0430 2.5002 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 -0.01 0.35 3 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 4 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 5 1 -0.12 -0.12 -0.14 0.02 0.47 -0.02 -0.28 -0.02 -0.12 6 6 0.17 0.00 0.09 0.10 0.00 -0.06 -0.11 0.03 -0.12 7 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 8 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 9 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 10 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 12 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 13 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 14 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.13 -0.02 -0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 506.0582 629.6906 685.1839 Red. masses -- 3.5515 2.0826 1.0989 Frc consts -- 0.5359 0.4865 0.3040 IR Inten -- 0.8468 0.5488 1.2953 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 1 0.25 -0.07 0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 3 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 4 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 5 1 -0.02 -0.18 0.02 -0.09 -0.48 0.19 0.01 0.03 0.01 6 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 -0.06 -0.25 0.24 0.02 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 10 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 11 6 -0.26 0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 13 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 14 6 0.26 0.03 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 0.24 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.5556 816.7825 876.2154 Red. masses -- 1.1436 1.2524 1.0230 Frc consts -- 0.3586 0.4923 0.4627 IR Inten -- 20.2490 0.3665 0.3672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 0.02 -0.03 0.01 0.00 0.00 2 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 3 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 4 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 5 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 6 6 -0.05 0.00 -0.04 0.07 0.02 0.02 0.01 0.00 0.00 7 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.03 0.01 -0.01 10 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 11 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 12 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 13 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 14 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 15 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 16 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.0774 923.4122 938.3636 Red. masses -- 1.2149 1.1522 1.0716 Frc consts -- 0.6007 0.5789 0.5560 IR Inten -- 2.2447 29.2513 0.9450 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 2 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 3 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 4 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 5 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.03 6 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 7 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 8 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 9 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.05 0.00 0.02 10 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 12 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 13 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.03 -0.14 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.5142 992.5378 1046.3311 Red. masses -- 1.4583 1.2846 1.0833 Frc consts -- 0.8328 0.7456 0.6988 IR Inten -- 4.6160 2.4863 1.3679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 2 1 0.48 -0.05 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 3 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 4 1 -0.15 0.02 -0.06 -0.27 -0.11 0.42 -0.27 0.06 -0.16 5 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 6 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 7 1 -0.49 -0.04 -0.42 -0.02 -0.13 -0.13 0.04 -0.02 0.01 8 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 9 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.09 0.15 10 1 0.16 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.06 -0.17 13 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.02 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 19 20 21 A A A Frequencies -- 1088.5038 1100.5237 1101.1041 Red. masses -- 1.5744 1.2138 1.3522 Frc consts -- 1.0990 0.8661 0.9659 IR Inten -- 0.1032 33.6446 1.7187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.08 0.00 -0.02 -0.03 0.02 -0.03 -0.01 2 1 0.01 -0.21 0.02 0.01 -0.08 0.01 0.00 -0.12 0.04 3 6 0.04 0.09 0.05 0.05 0.00 0.04 -0.07 0.06 -0.03 4 1 0.21 0.11 -0.36 -0.18 0.04 -0.13 0.43 -0.01 0.01 5 1 -0.37 -0.22 0.02 -0.28 0.01 -0.07 0.31 -0.19 0.17 6 6 -0.02 -0.06 0.08 0.00 0.00 -0.02 -0.02 -0.04 0.02 7 1 -0.01 -0.21 -0.02 0.01 0.02 0.00 0.00 -0.15 -0.04 8 6 -0.04 0.09 -0.05 0.07 0.03 0.05 0.04 0.06 0.01 9 1 0.37 -0.22 -0.02 -0.38 -0.09 -0.13 -0.16 -0.17 -0.12 10 1 -0.20 0.11 0.36 -0.34 -0.04 -0.12 -0.31 0.01 0.04 11 6 -0.04 -0.01 -0.01 0.06 0.01 0.03 0.07 0.01 0.02 12 1 0.12 0.04 0.06 -0.36 -0.11 -0.18 -0.20 -0.07 -0.09 13 1 0.20 0.01 0.04 -0.41 -0.11 -0.12 -0.21 -0.01 -0.05 14 6 0.04 -0.01 0.01 0.03 0.00 0.02 -0.09 0.02 -0.03 15 1 -0.19 0.01 -0.04 -0.28 0.10 -0.09 0.38 -0.07 0.10 16 1 -0.12 0.04 -0.06 -0.25 0.07 -0.12 0.34 -0.12 0.16 22 23 24 A A A Frequencies -- 1170.6194 1208.2746 1268.0873 Red. masses -- 1.4782 1.1971 1.1692 Frc consts -- 1.1934 1.0297 1.1078 IR Inten -- 0.0814 0.2397 0.4090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.27 0.56 -0.22 3 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 4 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 5 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 7 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 8 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 9 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 10 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.13 0.46 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 13 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 16 1 -0.12 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.7092 1370.7863 1393.0603 Red. masses -- 1.1976 1.2474 1.1026 Frc consts -- 1.2930 1.3810 1.2607 IR Inten -- 0.0230 0.4085 0.7254 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 2 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.04 0.13 -0.03 3 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 4 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.22 0.02 -0.40 5 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 6 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 7 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 8 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 9 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 10 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.03 0.40 11 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 12 1 0.08 0.39 -0.16 -0.02 0.26 -0.17 0.02 0.17 -0.12 13 1 -0.07 0.38 0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 14 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.38 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 16 1 0.08 -0.39 -0.16 -0.02 -0.26 -0.17 -0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.6087 1484.0005 1540.6533 Red. masses -- 1.1157 1.8375 3.7976 Frc consts -- 1.2803 2.3842 5.3110 IR Inten -- 0.2991 0.9770 3.6815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 2 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 3 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 4 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 5 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.03 -0.08 6 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 7 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 8 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 9 1 -0.07 0.17 0.04 0.02 -0.42 -0.07 -0.19 -0.02 -0.08 10 1 -0.10 0.01 0.17 0.21 0.03 -0.43 -0.21 0.00 0.09 11 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 12 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 14 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 15 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.6104 1720.2377 3144.6656 Red. masses -- 6.6510 8.8658 1.0978 Frc consts -- 11.1869 15.4577 6.3962 IR Inten -- 3.8936 0.0623 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.05 0.06 3 6 -0.20 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 4 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 5 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 0.05 -0.36 0.01 -0.07 0.01 -0.01 0.05 0.04 -0.06 8 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 9 1 0.07 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.16 10 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.08 0.01 11 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 12 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.24 -0.26 -0.34 13 1 -0.01 -0.01 -0.01 -0.03 0.03 0.19 0.06 0.24 -0.37 14 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.19 -0.06 0.24 0.38 16 1 0.05 -0.03 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.1625 3150.5903 3174.2026 Red. masses -- 1.0938 1.0913 1.1085 Frc consts -- 6.3910 6.3825 6.5802 IR Inten -- 3.0343 0.8006 7.5420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 1 0.14 -0.13 -0.18 0.18 -0.17 -0.24 0.02 -0.02 -0.02 3 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 -0.01 0.00 4 1 0.04 0.31 0.02 0.04 0.27 0.02 0.01 0.06 0.01 5 1 -0.16 0.18 0.53 -0.13 0.15 0.44 -0.01 0.01 0.03 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.01 7 1 0.14 0.12 -0.18 -0.19 -0.17 0.25 0.05 0.05 -0.07 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.16 -0.17 0.51 0.14 0.16 -0.46 0.00 0.00 0.00 10 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 0.00 -0.04 0.00 11 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 -0.01 -0.06 12 1 0.03 -0.03 -0.04 0.08 -0.08 -0.11 -0.28 0.30 0.40 13 1 0.00 0.02 -0.03 0.02 0.08 -0.12 -0.05 -0.22 0.33 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 -0.06 15 1 0.00 -0.01 -0.02 -0.02 0.08 0.12 -0.05 0.22 0.33 16 1 0.02 0.02 -0.03 -0.08 -0.09 0.11 -0.28 -0.30 0.40 37 38 39 A A A Frequencies -- 3174.3365 3183.1636 3187.2705 Red. masses -- 1.0853 1.0860 1.0507 Frc consts -- 6.4435 6.4836 6.2886 IR Inten -- 12.3918 42.1381 18.4341 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 -0.33 0.29 0.42 -0.35 0.31 0.45 0.04 -0.04 -0.05 3 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 4 1 0.03 0.21 0.02 0.01 0.09 0.00 0.01 0.08 0.01 5 1 -0.08 0.08 0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 6 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 7 1 0.33 0.28 -0.42 -0.35 -0.31 0.45 0.04 0.04 -0.05 8 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.08 0.08 -0.26 -0.07 -0.07 0.22 0.02 0.02 -0.06 10 1 -0.03 0.22 -0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 11 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.04 0.02 12 1 0.02 -0.02 -0.03 -0.04 0.04 0.06 -0.19 0.18 0.29 13 1 0.01 0.03 -0.04 0.01 0.02 -0.04 0.09 0.28 -0.49 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 15 1 0.00 0.00 0.01 0.01 -0.02 -0.04 0.09 -0.28 -0.50 16 1 0.01 0.01 -0.02 -0.05 -0.04 0.06 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.7970 3197.6601 3198.5136 Red. masses -- 1.0519 1.0548 1.0502 Frc consts -- 6.3297 6.3544 6.3305 IR Inten -- 3.0247 4.5493 39.7935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 4 1 0.05 0.49 0.07 0.07 0.61 0.09 -0.03 -0.32 -0.05 5 1 0.08 -0.11 -0.27 0.09 -0.13 -0.30 -0.05 0.08 0.19 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 8 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 9 1 -0.08 -0.11 0.26 0.08 0.12 -0.29 0.06 0.09 -0.22 10 1 -0.05 0.46 -0.07 0.06 -0.60 0.09 0.04 -0.38 0.05 11 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 12 1 0.14 -0.14 -0.20 0.03 -0.03 -0.04 0.19 -0.19 -0.28 13 1 -0.05 -0.16 0.28 -0.01 -0.01 0.03 -0.07 -0.20 0.36 14 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.03 0.01 15 1 0.05 -0.15 -0.27 -0.01 0.04 0.08 0.06 -0.20 -0.35 16 1 -0.13 -0.13 0.20 0.06 0.05 -0.08 -0.19 -0.18 0.28 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.39430 467.84563 735.54131 X 0.99964 0.00130 -0.02693 Y -0.00130 1.00000 0.00010 Z 0.02693 -0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18513 0.11776 Rotational constants (GHZ): 4.37625 3.85756 2.45362 1 imaginary frequencies ignored. Zero-point vibrational energy 371817.3 (Joules/Mol) 88.86646 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.73 355.09 391.96 560.48 607.44 (Kelvin) 728.10 905.98 985.83 1049.67 1175.17 1260.68 1318.03 1328.58 1350.09 1416.49 1428.04 1505.44 1566.11 1583.41 1584.24 1684.26 1738.44 1824.49 1947.68 1972.25 2004.30 2007.97 2135.14 2216.65 2430.97 2475.04 4524.47 4530.94 4532.99 4566.96 4567.16 4579.86 4585.77 4598.03 4600.71 4601.94 Zero-point correction= 0.141618 (Hartree/Particle) Thermal correction to Energy= 0.147795 Thermal correction to Enthalpy= 0.148739 Thermal correction to Gibbs Free Energy= 0.112357 Sum of electronic and zero-point Energies= 0.253273 Sum of electronic and thermal Energies= 0.259450 Sum of electronic and thermal Enthalpies= 0.260394 Sum of electronic and thermal Free Energies= 0.224012 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.743 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.454 Vibrational 90.965 17.924 10.988 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.785 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208604D-51 -51.680678 -118.999159 Total V=0 0.287617D+14 13.458815 30.990067 Vib (Bot) 0.529257D-64 -64.276333 -148.001726 Vib (Bot) 1 0.137899D+01 0.139561 0.321351 Vib (Bot) 2 0.791997D+00 -0.101277 -0.233198 Vib (Bot) 3 0.708533D+00 -0.149640 -0.344558 Vib (Bot) 4 0.461015D+00 -0.336285 -0.774324 Vib (Bot) 5 0.415198D+00 -0.381745 -0.878999 Vib (Bot) 6 0.323021D+00 -0.490769 -1.130038 Vib (V=0) 0.729727D+01 0.863160 1.987500 Vib (V=0) 1 0.196684D+01 0.293769 0.676427 Vib (V=0) 2 0.143662D+01 0.157342 0.362294 Vib (V=0) 3 0.136719D+01 0.135829 0.312758 Vib (V=0) 4 0.118010D+01 0.071919 0.165599 Vib (V=0) 5 0.114992D+01 0.060666 0.139688 Vib (V=0) 6 0.109527D+01 0.039520 0.090998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134852D+06 5.129858 11.811934 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088072 -0.000013307 -0.000049253 2 1 -0.000001743 -0.000047263 -0.000037323 3 6 -0.000085869 0.000079298 -0.000009609 4 1 0.000023792 0.000003687 -0.000021789 5 1 -0.000010168 -0.000002929 -0.000005237 6 6 0.000067313 0.000008029 0.000058912 7 1 -0.000001210 -0.000048724 0.000040470 8 6 -0.000066361 0.000034828 0.000029513 9 1 -0.000003691 0.000003920 0.000000575 10 1 0.000026725 0.000005858 0.000016290 11 6 -0.000028419 -0.000037195 -0.000020093 12 1 0.000007705 0.000018261 -0.000013562 13 1 -0.000006992 0.000007853 0.000003444 14 6 -0.000027516 -0.000076388 -0.000011046 15 1 0.000001856 0.000025986 0.000004075 16 1 0.000016507 0.000038085 0.000014633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088072 RMS 0.000035704 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125338 RMS 0.000024239 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 --- -0.09586 0.00173 0.01117 0.01185 0.01224 Eigenvalues --- 0.01774 0.02021 0.02444 0.02948 0.03088 Eigenvalues --- 0.03322 0.03444 0.03587 0.04540 0.04689 Eigenvalues --- 0.04857 0.05282 0.05367 0.05525 0.06487 Eigenvalues --- 0.06677 0.06759 0.08097 0.10006 0.11565 Eigenvalues --- 0.11661 0.13396 0.15897 0.34581 0.34605 Eigenvalues --- 0.34658 0.34681 0.35451 0.36043 0.36506 Eigenvalues --- 0.36916 0.37144 0.37439 0.46842 0.60919 Eigenvalues --- 0.61206 0.72687 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 R14 1 0.57840 0.57752 0.17516 -0.17492 -0.15631 D5 D20 D2 D23 R3 1 -0.15261 0.15259 -0.14067 0.14064 0.13476 Angle between quadratic step and forces= 74.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062454 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 -0.00004 0.00000 -0.00008 -0.00008 2.08218 R2 2.61146 -0.00011 0.00000 -0.00012 -0.00012 2.61134 R3 2.64109 -0.00013 0.00000 -0.00024 -0.00024 2.64085 R4 2.07668 -0.00002 0.00000 -0.00008 -0.00008 2.07659 R5 2.08013 -0.00001 0.00000 0.00001 0.00001 2.08015 R6 4.00445 0.00002 0.00000 0.00038 0.00038 4.00483 R7 2.08228 -0.00004 0.00000 -0.00010 -0.00010 2.08218 R8 2.61132 -0.00008 0.00000 0.00002 0.00002 2.61134 R9 2.08011 0.00000 0.00000 0.00004 0.00004 2.08015 R10 2.07663 -0.00002 0.00000 -0.00004 -0.00004 2.07659 R11 4.00612 0.00001 0.00000 -0.00129 -0.00129 4.00483 R12 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R13 2.07798 0.00001 0.00000 0.00004 0.00004 2.07801 R14 2.61319 0.00001 0.00000 0.00014 0.00014 2.61333 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07914 0.00000 0.00000 -0.00003 -0.00003 2.07911 A1 2.08815 0.00000 0.00000 0.00005 0.00005 2.08820 A2 2.06654 -0.00002 0.00000 -0.00019 -0.00019 2.06635 A3 2.11506 0.00002 0.00000 0.00001 0.00001 2.11507 A4 2.09414 0.00001 0.00000 0.00024 0.00024 2.09438 A5 2.11627 -0.00001 0.00000 -0.00012 -0.00012 2.11615 A6 1.73396 0.00000 0.00000 -0.00017 -0.00017 1.73379 A7 2.00279 0.00000 0.00000 -0.00015 -0.00015 2.00265 A8 1.77369 -0.00001 0.00000 0.00023 0.00023 1.77392 A9 1.55109 0.00000 0.00000 -0.00002 -0.00002 1.55107 A10 2.06651 -0.00003 0.00000 -0.00016 -0.00016 2.06635 A11 2.11512 0.00002 0.00000 -0.00005 -0.00005 2.11507 A12 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A13 2.11635 -0.00001 0.00000 -0.00020 -0.00020 2.11615 A14 2.09426 0.00001 0.00000 0.00012 0.00012 2.09438 A15 1.73378 0.00000 0.00000 0.00001 0.00001 1.73379 A16 2.00289 -0.00001 0.00000 -0.00024 -0.00024 2.00265 A17 1.55038 0.00002 0.00000 0.00069 0.00069 1.55107 A18 1.77382 -0.00001 0.00000 0.00010 0.00010 1.77392 A19 1.57403 0.00000 0.00000 -0.00016 -0.00016 1.57387 A20 1.58504 0.00002 0.00000 0.00074 0.00074 1.58578 A21 1.91907 -0.00004 0.00000 -0.00022 -0.00022 1.91884 A22 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A23 2.09416 0.00002 0.00000 0.00008 0.00008 2.09424 A24 2.09477 -0.00001 0.00000 -0.00022 -0.00022 2.09455 A25 1.91868 0.00000 0.00000 0.00016 0.00016 1.91884 A26 1.58623 -0.00001 0.00000 -0.00045 -0.00045 1.58578 A27 1.57432 -0.00002 0.00000 -0.00045 -0.00045 1.57387 A28 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A29 2.09404 0.00002 0.00000 0.00020 0.00020 2.09424 A30 2.01185 0.00000 0.00000 0.00014 0.00014 2.01199 D1 0.01219 -0.00002 0.00000 -0.00096 -0.00096 0.01123 D2 -2.71566 -0.00002 0.00000 -0.00085 -0.00085 -2.71651 D3 1.92010 -0.00002 0.00000 -0.00070 -0.00070 1.91940 D4 -2.95119 -0.00001 0.00000 -0.00007 -0.00007 -2.95126 D5 0.60415 0.00000 0.00000 0.00004 0.00004 0.60419 D6 -1.04328 -0.00001 0.00000 0.00019 0.00019 -1.04308 D7 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D8 -2.96578 0.00001 0.00000 0.00111 0.00111 -2.96467 D9 2.96539 -0.00001 0.00000 -0.00073 -0.00073 2.96467 D10 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D11 0.90559 -0.00002 0.00000 -0.00085 -0.00085 0.90475 D12 -1.23290 -0.00001 0.00000 -0.00066 -0.00066 -1.23356 D13 3.03832 -0.00001 0.00000 -0.00079 -0.00079 3.03753 D14 3.05992 0.00000 0.00000 -0.00057 -0.00057 3.05936 D15 0.92143 0.00001 0.00000 -0.00038 -0.00038 0.92105 D16 -1.09054 0.00001 0.00000 -0.00051 -0.00051 -1.09105 D17 -1.21518 -0.00001 0.00000 -0.00071 -0.00071 -1.21588 D18 2.92952 0.00000 0.00000 -0.00052 -0.00052 2.92900 D19 0.91755 0.00000 0.00000 -0.00065 -0.00065 0.91690 D20 -0.60381 0.00000 0.00000 -0.00038 -0.00038 -0.60419 D21 2.95066 0.00001 0.00000 0.00059 0.00059 2.95125 D22 1.04267 0.00002 0.00000 0.00041 0.00041 1.04308 D23 2.71587 0.00001 0.00000 0.00064 0.00064 2.71651 D24 -0.01284 0.00003 0.00000 0.00161 0.00161 -0.01123 D25 -1.92083 0.00003 0.00000 0.00143 0.00143 -1.91940 D26 -3.03654 0.00000 0.00000 -0.00099 -0.00099 -3.03753 D27 1.23455 0.00001 0.00000 -0.00099 -0.00099 1.23356 D28 -0.90372 0.00001 0.00000 -0.00102 -0.00102 -0.90475 D29 -0.91583 0.00000 0.00000 -0.00106 -0.00106 -0.91690 D30 -2.92793 0.00000 0.00000 -0.00107 -0.00107 -2.92900 D31 1.21698 0.00001 0.00000 -0.00110 -0.00110 1.21588 D32 1.09220 -0.00001 0.00000 -0.00115 -0.00115 1.09105 D33 -0.91989 -0.00001 0.00000 -0.00116 -0.00116 -0.92105 D34 -3.05817 0.00000 0.00000 -0.00119 -0.00119 -3.05936 D35 -0.00107 0.00001 0.00000 0.00107 0.00107 0.00000 D36 1.80017 -0.00001 0.00000 0.00060 0.00060 1.80077 D37 -1.78705 0.00003 0.00000 0.00143 0.00143 -1.78562 D38 1.78485 -0.00001 0.00000 0.00076 0.00076 1.78562 D39 -2.69709 -0.00003 0.00000 0.00030 0.00030 -2.69679 D40 -0.00112 0.00001 0.00000 0.00112 0.00112 0.00000 D41 -1.80117 0.00001 0.00000 0.00040 0.00040 -1.80077 D42 0.00007 -0.00001 0.00000 -0.00007 -0.00007 0.00000 D43 2.69604 0.00003 0.00000 0.00076 0.00076 2.69679 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002019 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-1.749559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RAM1|ZDO|C6H10|SH2313|17-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-0.2801447249,1.2601505725,0.6987783588|H,-1.04 6763,1.853025998,1.2231276284|C,0.5140344577,0.3841712457,1.4140769395 |H,0.3712914802,0.2734706046,2.4980589217|H,1.5074981661,0.084197496,1 .0470386986|C,-0.2803750009,1.2603300061,-0.6988245487|H,-1.0472639857 ,1.8532558286,-1.2227475932|C,0.5137190137,0.3848137409,-1.4146457864| H,1.5072605603,0.0846918992,-1.0479849683|H,0.3703780696,0.2739462573, -2.4985080003|C,-0.2600468304,-1.451476254,-0.6911067405|H,0.519268086 7,-2.0004199226,-1.240454554|H,-1.1982456658,-1.2912045305,-1.24179210 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 17 13:09:04 2015.