Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6640. 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 28-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51683 1.77121 -0.36198 C 1.40761 -0.13029 0.2944 C -1.41065 -0.04877 0.30176 C -0.4175 1.78868 -0.38922 H 0.90097 2.58958 0.30317 H 0.88998 1.99727 -1.3969 H -0.77479 2.64337 0.24422 H -0.75813 2.00102 -1.43817 H -2.47302 -0.05109 -0.05844 H 2.46321 -0.19016 -0.08062 C -0.7067 -1.27208 -0.15401 H -1.32612 -2.12372 -0.46595 C 0.63054 -1.30943 -0.15977 H 1.19811 -2.1946 -0.47724 H 1.45511 -0.14966 1.4184 H -1.44269 -0.05402 1.42622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 0.9349 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1231 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1218 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4834 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1252 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1218 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.4832 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1249 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1222 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1231 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3378 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0984 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.4359 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.3497 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.3224 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2244 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 107.544 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.5954 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 109.1103 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 112.5563 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.2702 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 110.3735 calculate D2E/DX2 analytically ! ! A11 A(10,2,15) 107.0551 calculate D2E/DX2 analytically ! ! A12 A(13,2,15) 108.3171 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.1721 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 112.216 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 109.3119 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 110.4333 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 107.0957 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 108.4717 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 115.2396 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 108.4195 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.5032 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.3657 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.3203 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.6551 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 117.3332 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 119.9199 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 122.7433 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 120.0078 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 117.2842 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 122.7018 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 157.9773 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 35.0975 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -85.2819 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -77.8935 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 159.2266 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 38.8473 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 37.3723 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -85.5075 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) 154.1131 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 2.7082 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.3185 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.6778 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.4348 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 1.1756 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.1792 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.7355 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -114.6542 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 1.3495 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -39.2347 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 141.652 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) -161.4035 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) 19.4831 calculate D2E/DX2 analytically ! ! D23 D(15,2,13,11) 81.692 calculate D2E/DX2 analytically ! ! D24 D(15,2,13,14) -97.4214 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -162.711 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 75.6496 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -39.6937 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) -39.9416 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,7) -161.581 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,8) 83.0756 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) 80.4408 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) -41.1986 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) -156.5419 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,12) -141.031 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,13) 39.6417 calculate D2E/DX2 analytically ! ! D36 D(9,3,11,12) -18.977 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,13) 161.6957 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,12) 98.1008 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,13) -81.2265 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,2) 0.2431 calculate D2E/DX2 analytically ! ! D41 D(3,11,13,14) 179.3066 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,2) -179.0465 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) 0.0171 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.516826 1.771207 -0.361983 2 6 0 1.407606 -0.130287 0.294397 3 6 0 -1.410646 -0.048769 0.301755 4 6 0 -0.417495 1.788675 -0.389223 5 1 0 0.900973 2.589585 0.303173 6 1 0 0.889982 1.997266 -1.396904 7 1 0 -0.774791 2.643370 0.244219 8 1 0 -0.758134 2.001022 -1.438170 9 1 0 -2.473019 -0.051090 -0.058436 10 1 0 2.463207 -0.190161 -0.080620 11 6 0 -0.706703 -1.272077 -0.154012 12 1 0 -1.326123 -2.123723 -0.465953 13 6 0 0.630543 -1.309431 -0.159768 14 1 0 1.198109 -2.194605 -0.477245 15 1 0 1.455113 -0.149662 1.418396 16 1 0 -1.442691 -0.054023 1.426225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.732766 2.819440 0.000000 4 C 0.934882 2.735095 2.200000 0.000000 5 H 1.122383 2.766669 3.507776 1.690925 0.000000 6 H 1.123125 2.766751 3.516332 1.663859 1.800340 7 H 1.672252 3.529667 2.766809 1.122236 1.677663 8 H 1.684197 3.497813 2.766723 1.123128 2.476150 9 H 3.514553 3.897437 1.121776 2.778369 4.299738 10 H 2.777504 1.121836 3.895245 3.508486 3.211676 11 C 3.286617 2.444393 1.483152 3.083369 4.207858 12 H 4.310191 3.467736 2.214036 4.017257 5.269420 13 C 3.089361 1.483399 2.443097 3.278612 3.935705 14 H 4.025555 2.213759 3.466562 4.299354 4.856523 15 H 2.782062 1.125169 3.077278 3.245197 3.009031 16 H 3.220071 3.067742 1.124938 2.782520 3.707111 6 7 8 9 10 6 H 0.000000 7 H 2.425326 0.000000 8 H 1.648637 1.800923 0.000000 9 H 4.158970 3.199327 3.009262 0.000000 10 H 2.998746 4.314980 4.125684 4.938235 0.000000 11 C 3.844839 3.936235 3.516373 2.149376 3.350262 12 H 4.770780 4.851133 4.275668 2.403591 4.271553 13 C 3.540065 4.214595 3.810753 3.350491 2.148880 14 H 4.302615 5.274357 4.727954 4.271679 2.403243 15 H 3.585329 3.761940 4.205220 4.197735 1.806915 16 H 4.197524 3.019794 3.591182 1.807153 4.188694 11 12 13 14 15 11 C 0.000000 12 H 1.098312 0.000000 13 C 1.337780 2.141346 0.000000 14 H 2.140992 2.525252 1.098387 0.000000 15 H 2.899264 3.896532 2.124989 2.800231 0.000000 16 H 2.126612 2.806703 2.896501 3.896038 2.899393 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 -1.605020 0.465502 -0.129428 2 6 0 0.326100 1.411178 0.335838 3 6 0 0.327188 -1.408252 0.343466 4 6 0 -1.598126 -0.468936 -0.157386 5 1 0 -2.363448 0.825813 0.615358 6 1 0 -1.944242 0.831814 -1.135486 7 1 0 -2.374427 -0.850814 0.557415 8 1 0 -1.904492 -0.815722 -1.180761 9 1 0 0.324129 -2.470154 -0.018108 10 1 0 0.317605 2.468027 -0.040346 11 6 0 1.477868 -0.669153 -0.230476 12 1 0 2.311544 -1.263630 -0.627807 13 6 0 1.475807 0.668613 -0.236216 14 1 0 2.307979 1.261594 -0.639103 15 1 0 0.456529 1.459363 1.452383 16 1 0 0.445918 -1.439995 1.461671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0916849 3.1664140 2.1714370 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 141.1585014799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.733378402232 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0342 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=2.10D-02 Max=1.71D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.37D-03 Max=4.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=8.22D-04 Max=7.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.94D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.03D-05 Max=3.04D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.73D-06 Max=6.94D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-06 Max=1.16D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.40D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=3.29D-08 Max=1.81D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.24D-09 Max=3.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.49737 -1.29566 -1.05709 -0.89721 -0.72318 Alpha occ. eigenvalues -- -0.66933 -0.65742 -0.61006 -0.56968 -0.51639 Alpha occ. eigenvalues -- -0.48257 -0.47531 -0.44373 -0.41640 -0.35642 Alpha occ. eigenvalues -- -0.35138 -0.29059 Alpha virt. eigenvalues -- -0.01390 0.04233 0.08818 0.10131 0.15628 Alpha virt. eigenvalues -- 0.16355 0.17082 0.17249 0.17842 0.18048 Alpha virt. eigenvalues -- 0.18130 0.18222 0.19067 0.20174 0.21249 Alpha virt. eigenvalues -- 0.21587 0.22199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.098770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158255 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157863 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.098868 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.939987 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.937008 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.938781 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.938372 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.927256 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.927510 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166534 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875417 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 C 4.166553 0.000000 0.000000 0.000000 14 H 0.000000 0.875444 0.000000 0.000000 15 H 0.000000 0.000000 0.896643 0.000000 16 H 0.000000 0.000000 0.000000 0.896740 Mulliken charges: 1 1 C -0.098770 2 C -0.158255 3 C -0.157863 4 C -0.098868 5 H 0.060013 6 H 0.062992 7 H 0.061219 8 H 0.061628 9 H 0.072744 10 H 0.072490 11 C -0.166534 12 H 0.124583 13 C -0.166553 14 H 0.124556 15 H 0.103357 16 H 0.103260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024235 2 C 0.017593 3 C 0.018140 4 C 0.023979 11 C -0.041951 13 C -0.041997 APT charges: 1 1 C -0.098770 2 C -0.158255 3 C -0.157863 4 C -0.098868 5 H 0.060013 6 H 0.062992 7 H 0.061219 8 H 0.061628 9 H 0.072744 10 H 0.072490 11 C -0.166534 12 H 0.124583 13 C -0.166553 14 H 0.124556 15 H 0.103357 16 H 0.103260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024235 2 C 0.017593 3 C 0.018140 4 C 0.023979 11 C -0.041951 13 C -0.041997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1581 Y= 0.0019 Z= 0.1704 Tot= 0.2325 N-N= 1.411585014799D+02 E-N=-2.367844553119D+02 KE=-2.144621603288D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.541 0.026 77.144 -1.176 -0.259 27.805 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 1.335451916 -0.041222593 0.042449861 2 6 0.005378291 -0.046762959 -0.004679482 3 6 -0.008023937 -0.046458324 -0.004608263 4 6 -1.336444322 0.009796126 -0.031153758 5 1 0.064213067 -0.008021333 0.025515857 6 1 0.070309015 -0.019927097 -0.016254361 7 1 -0.068637612 -0.002058865 0.023763089 8 1 -0.067057762 -0.018777236 -0.016042519 9 1 0.012348997 0.012959796 -0.003947792 10 1 -0.011617976 0.013701990 -0.003653198 11 6 -0.034759903 0.048513802 0.014778186 12 1 -0.000739643 0.002536682 -0.007651169 13 6 0.037562751 0.046111557 0.014829221 14 1 0.000857103 0.002544735 -0.007711882 15 1 -0.013519489 0.024068091 -0.012620872 16 1 0.014679504 0.022995628 -0.013012918 ------------------------------------------------------------------- Cartesian Forces: Max 1.336444322 RMS 0.274225098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.404241145 RMS 0.153876480 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09916 -0.02147 -0.00923 -0.00388 0.00363 Eigenvalues --- 0.01176 0.01679 0.01910 0.02058 0.02406 Eigenvalues --- 0.02828 0.02921 0.03422 0.03470 0.03704 Eigenvalues --- 0.03908 0.05059 0.05122 0.05547 0.06652 Eigenvalues --- 0.07270 0.10357 0.11301 0.12007 0.13282 Eigenvalues --- 0.14041 0.18381 0.19063 0.30480 0.30517 Eigenvalues --- 0.31878 0.32057 0.32616 0.34552 0.35225 Eigenvalues --- 0.35567 0.35989 0.36031 0.38909 0.41511 Eigenvalues --- 0.77398 2.84395 Eigenvectors required to have negative eigenvalues: R8 R1 R6 R10 D24 1 0.63129 0.62899 -0.12370 -0.12307 -0.11187 D38 A15 A9 D17 D23 1 0.11034 -0.10502 -0.10436 -0.10183 -0.10161 RFO step: Lambda0=3.073942063D-02 Lambda=-6.25290902D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.05267544 RMS(Int)= 0.00245637 Iteration 2 RMS(Cart)= 0.00309640 RMS(Int)= 0.00105148 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00105144 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.06782 0.00000 -0.00881 -0.00859 4.14880 R2 1.76667 1.40424 0.00000 0.13462 0.13573 1.90240 R3 2.12100 0.03125 0.00000 0.00237 0.00237 2.12337 R4 2.12240 0.03433 0.00000 -0.00230 -0.00230 2.12010 R5 2.11996 -0.01044 0.00000 -0.00164 -0.00164 2.11832 R6 2.80322 -0.01719 0.00000 -0.03617 -0.03691 2.76631 R7 2.12626 -0.01359 0.00000 -0.00568 -0.00568 2.12058 R8 4.15740 -0.06687 0.00000 0.17800 0.17872 4.33612 R9 2.11985 -0.01045 0.00000 -0.00490 -0.00490 2.11495 R10 2.80275 -0.01992 0.00000 -0.03739 -0.03782 2.76493 R11 2.12582 -0.01353 0.00000 -0.00753 -0.00753 2.11829 R12 2.12072 0.03370 0.00000 -0.00688 -0.00688 2.11384 R13 2.12240 0.03177 0.00000 -0.00147 -0.00147 2.12094 R14 2.07551 0.00062 0.00000 -0.00162 -0.00162 2.07389 R15 2.52804 0.08510 0.00000 0.02238 0.02124 2.54928 R16 2.07565 0.00062 0.00000 0.00333 0.00333 2.07898 A1 2.01474 -0.11365 0.00000 0.06608 0.06633 2.08107 A2 1.89106 -0.00376 0.00000 -0.06642 -0.06688 1.82418 A3 1.89058 -0.00793 0.00000 -0.05313 -0.05531 1.83528 A4 1.92378 0.09081 0.00000 0.00561 0.00617 1.92995 A5 1.87700 0.05999 0.00000 0.03006 0.03174 1.90874 A6 1.86044 -0.02099 0.00000 0.01472 0.01199 1.87243 A7 1.90433 -0.03854 0.00000 -0.00120 0.00039 1.90473 A8 1.96448 0.01670 0.00000 0.00064 -0.00141 1.96307 A9 1.90712 -0.00005 0.00000 -0.02182 -0.02227 1.88486 A10 1.92638 0.02051 0.00000 -0.00200 -0.00231 1.92407 A11 1.86846 0.01121 0.00000 0.00386 0.00349 1.87195 A12 1.89049 -0.00977 0.00000 0.02052 0.02206 1.91255 A13 1.90541 -0.03998 0.00000 -0.03916 -0.03806 1.86735 A14 1.95854 0.01179 0.00000 -0.00023 -0.00037 1.95817 A15 1.90785 0.00434 0.00000 -0.01197 -0.01302 1.89483 A16 1.92742 0.02324 0.00000 0.01918 0.01822 1.94564 A17 1.86917 0.01056 0.00000 0.01873 0.01809 1.88726 A18 1.89319 -0.00971 0.00000 0.01455 0.01526 1.90845 A19 2.01131 -0.10801 0.00000 -0.11480 -0.11417 1.89714 A20 1.89228 0.09119 0.00000 0.03900 0.03895 1.93122 A21 1.91119 0.05599 0.00000 0.01032 0.01056 1.92175 A22 1.89134 -0.00847 0.00000 0.03883 0.03888 1.93021 A23 1.89055 -0.00563 0.00000 0.03412 0.03264 1.92319 A24 1.86148 -0.02062 0.00000 0.00025 -0.00106 1.86042 A25 2.04785 -0.04589 0.00000 0.02349 0.02353 2.07138 A26 2.09300 0.09111 0.00000 -0.01683 -0.01783 2.07517 A27 2.14227 -0.04550 0.00000 -0.00711 -0.00695 2.13532 A28 2.09453 0.09296 0.00000 0.03005 0.02841 2.12294 A29 2.04700 -0.04691 0.00000 -0.01525 -0.01474 2.03226 A30 2.14155 -0.04644 0.00000 -0.01428 -0.01380 2.12775 D1 2.75722 -0.02077 0.00000 0.03934 0.04024 2.79746 D2 0.61257 -0.03070 0.00000 0.04232 0.04387 0.65644 D3 -1.48845 -0.02916 0.00000 0.03098 0.03224 -1.45621 D4 -1.35950 0.01414 0.00000 0.04143 0.04019 -1.31931 D5 2.77903 0.00422 0.00000 0.04442 0.04382 2.82284 D6 0.67801 0.00575 0.00000 0.03308 0.03219 0.71020 D7 0.65227 -0.01666 0.00000 -0.00376 -0.00226 0.65001 D8 -1.49239 -0.02659 0.00000 -0.00077 0.00137 -1.49101 D9 2.68978 -0.02505 0.00000 -0.01211 -0.01025 2.67953 D10 0.04727 -0.00066 0.00000 -0.05261 -0.05190 -0.00463 D11 2.16977 -0.01606 0.00000 -0.05081 -0.05162 2.11815 D12 -2.08877 0.04053 0.00000 -0.02320 -0.02409 -2.11286 D13 -2.10198 0.01625 0.00000 -0.01789 -0.01677 -2.11876 D14 0.02052 0.00084 0.00000 -0.01608 -0.01649 0.00403 D15 2.04516 0.05743 0.00000 0.01153 0.01104 2.05620 D16 2.15959 -0.04060 0.00000 -0.05528 -0.05332 2.10627 D17 -2.00109 -0.05600 0.00000 -0.05348 -0.05304 -2.05413 D18 0.02355 0.00058 0.00000 -0.02587 -0.02551 -0.00196 D19 -0.68477 -0.05035 0.00000 0.02583 0.02800 -0.65677 D20 2.47229 -0.02249 0.00000 -0.01106 -0.01023 2.46206 D21 -2.81702 -0.02721 0.00000 0.02838 0.03014 -2.78688 D22 0.34004 0.00065 0.00000 -0.00851 -0.00809 0.33196 D23 1.42579 -0.04648 0.00000 0.01285 0.01414 1.43993 D24 -1.70032 -0.01862 0.00000 -0.02404 -0.02409 -1.72442 D25 -2.83984 0.02423 0.00000 0.00735 0.00611 -2.83374 D26 1.32034 -0.01423 0.00000 0.00539 0.00572 1.32605 D27 -0.69279 0.01742 0.00000 -0.03312 -0.03360 -0.72639 D28 -0.69711 0.03347 0.00000 0.00385 0.00241 -0.69470 D29 -2.82012 -0.00500 0.00000 0.00190 0.00202 -2.81810 D30 1.44994 0.02665 0.00000 -0.03662 -0.03730 1.41264 D31 1.40396 0.03181 0.00000 0.01389 0.01251 1.41647 D32 -0.71905 -0.00665 0.00000 0.01193 0.01212 -0.70693 D33 -2.73217 0.02500 0.00000 -0.02658 -0.02720 -2.75937 D34 -2.46146 0.02797 0.00000 0.05508 0.05393 -2.40753 D35 0.69188 0.05447 0.00000 0.09799 0.09597 0.78784 D36 -0.33121 0.00143 0.00000 0.01833 0.01771 -0.31350 D37 2.82212 0.02794 0.00000 0.06125 0.05975 2.88188 D38 1.71218 0.02162 0.00000 0.06038 0.06017 1.77235 D39 -1.41767 0.04812 0.00000 0.10330 0.10221 -1.31546 D40 0.00424 0.00363 0.00000 -0.09343 -0.09339 -0.08915 D41 3.12949 -0.02571 0.00000 -0.05445 -0.05304 3.07645 D42 -3.12495 0.03155 0.00000 -0.04831 -0.04994 3.10829 D43 0.00030 0.00222 0.00000 -0.00933 -0.00959 -0.00929 Item Value Threshold Converged? Maximum Force 1.404241 0.000450 NO RMS Force 0.153876 0.000300 NO Maximum Displacement 0.175470 0.001800 NO RMS Displacement 0.052573 0.001200 NO Predicted change in Energy=-1.821325D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527415 1.760873 -0.379979 2 6 0 1.401267 -0.132845 0.305752 3 6 0 -1.424846 -0.098060 0.321895 4 6 0 -0.474090 1.860552 -0.402653 5 1 0 0.986938 2.540599 0.285928 6 1 0 0.940299 1.917970 -1.411250 7 1 0 -0.799924 2.716986 0.238917 8 1 0 -0.815109 2.093877 -1.446175 9 1 0 -2.492722 -0.086691 -0.012897 10 1 0 2.457283 -0.205121 -0.063269 11 6 0 -0.717764 -1.275455 -0.182636 12 1 0 -1.306101 -2.130384 -0.539513 13 6 0 0.630221 -1.296781 -0.134308 14 1 0 1.209338 -2.179538 -0.443649 15 1 0 1.441286 -0.110274 1.426976 16 1 0 -1.410734 -0.108412 1.442712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.195453 0.000000 3 C 2.785602 2.826373 0.000000 4 C 1.006708 2.827089 2.294574 0.000000 5 H 1.123639 2.705432 3.574985 1.752486 0.000000 6 H 1.121906 2.714117 3.558381 1.738120 1.808385 7 H 1.749003 3.601562 2.884770 1.118597 1.796163 8 H 1.746435 3.597202 2.881395 1.122352 2.539117 9 H 3.559420 3.907278 1.119185 2.831703 4.370353 10 H 2.773054 1.120968 3.902657 3.602101 3.134140 11 C 3.287659 2.456497 1.463139 3.153146 4.205690 12 H 4.304546 3.469075 2.210535 4.079037 5.268535 13 C 3.069230 1.463869 2.422468 3.355631 3.876768 14 H 3.999489 2.188010 3.443477 4.376978 4.781363 15 H 2.757070 1.122165 3.071818 3.301569 2.921566 16 H 3.251592 3.033254 1.120953 2.856483 3.755561 6 7 8 9 10 6 H 0.000000 7 H 2.527816 0.000000 8 H 1.764545 1.796672 0.000000 9 H 4.214225 3.284750 3.102185 0.000000 10 H 2.936973 4.386277 4.231591 4.951677 0.000000 11 C 3.802188 4.015475 3.599778 2.142999 3.352728 12 H 4.711200 4.935500 4.348274 2.421172 4.253998 13 C 3.472946 4.277258 3.912356 3.351392 2.129535 14 H 4.218792 5.336570 4.833789 4.274436 2.366511 15 H 3.524243 3.798409 4.266684 4.189297 1.806121 16 H 4.216477 3.131307 3.681102 1.813826 4.151974 11 12 13 14 15 11 C 0.000000 12 H 1.097454 0.000000 13 C 1.349020 2.146725 0.000000 14 H 2.144579 2.517745 1.100149 0.000000 15 H 2.934280 3.936504 2.122082 2.799087 0.000000 16 H 2.117535 2.833467 2.839844 3.835714 2.852065 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 -1.594486 0.488955 -0.140335 2 6 0 0.338478 1.414478 0.336187 3 6 0 0.378571 -1.411467 0.364660 4 6 0 -1.670135 -0.514868 -0.149132 5 1 0 -2.310187 0.932447 0.603744 6 1 0 -1.871490 0.891717 -1.150149 7 1 0 -2.444409 -0.858554 0.581373 8 1 0 -2.004755 -0.867757 -1.160652 9 1 0 0.359057 -2.481220 0.036294 10 1 0 0.343626 2.469819 -0.041697 11 6 0 1.476666 -0.677735 -0.265102 12 1 0 2.303462 -1.246292 -0.709575 13 6 0 1.468234 0.670617 -0.223483 14 1 0 2.297638 1.270100 -0.627263 15 1 0 0.434825 1.460438 1.453263 16 1 0 0.508267 -1.390574 1.477889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9925647 3.1019683 2.1316230 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2557663010 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002188 -0.003031 -0.000028 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.550047025932 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0257 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 0.975581277 -0.096591410 0.022339654 2 6 0.004619578 -0.045153396 -0.000120848 3 6 -0.013467369 -0.045082765 -0.007336250 4 6 -0.964759705 0.089623951 -0.020330026 5 1 0.049113591 -0.016623834 0.020320649 6 1 0.052246352 -0.025960105 -0.008106576 7 1 -0.054440621 -0.006700048 0.021123751 8 1 -0.055501564 -0.018087183 -0.008784311 9 1 0.010800090 0.012673597 -0.003413703 10 1 -0.009916005 0.013698966 -0.003480038 11 6 -0.025756151 0.044982246 0.021228101 12 1 -0.000811335 0.003405214 -0.009260922 13 6 0.031830826 0.037945042 0.009085692 14 1 -0.000004829 0.002250136 -0.009620050 15 1 -0.013973871 0.024561936 -0.011924183 16 1 0.014439735 0.025057653 -0.011720938 ------------------------------------------------------------------- Cartesian Forces: Max 0.975581277 RMS 0.200364417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.030175807 RMS 0.113249592 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 --- -0.09603 -0.01407 -0.00466 0.00356 0.00924 Eigenvalues --- 0.01176 0.01687 0.01915 0.02063 0.02406 Eigenvalues --- 0.02826 0.02920 0.03423 0.03466 0.03702 Eigenvalues --- 0.03908 0.05081 0.05160 0.05538 0.06650 Eigenvalues --- 0.07266 0.10324 0.11294 0.11976 0.13259 Eigenvalues --- 0.14007 0.18344 0.19031 0.30480 0.30517 Eigenvalues --- 0.31879 0.32056 0.32614 0.34546 0.35224 Eigenvalues --- 0.35572 0.35986 0.36029 0.38921 0.41504 Eigenvalues --- 0.77385 2.77675 Eigenvectors required to have negative eigenvalues: R1 R8 R10 R6 D24 1 0.66079 0.60260 -0.12357 -0.11951 -0.11191 D23 A15 A9 D38 A1 1 -0.11185 -0.10503 -0.10331 0.10275 -0.09965 RFO step: Lambda0=1.404794015D-02 Lambda=-3.89106452D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.05869103 RMS(Int)= 0.00291625 Iteration 2 RMS(Cart)= 0.00317595 RMS(Int)= 0.00165279 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00165278 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00165278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14880 -0.06249 0.00000 0.03462 0.03356 4.18237 R2 1.90240 1.03018 0.00000 0.14069 0.14206 2.04446 R3 2.12337 0.02059 0.00000 -0.00075 -0.00075 2.12262 R4 2.12010 0.02304 0.00000 -0.00743 -0.00743 2.11267 R5 2.11832 -0.00908 0.00000 -0.00635 -0.00635 2.11197 R6 2.76631 -0.02268 0.00000 -0.03932 -0.04089 2.72542 R7 2.12058 -0.01192 0.00000 -0.01095 -0.01095 2.10963 R8 4.33612 -0.05052 0.00000 0.09700 0.09938 4.43549 R9 2.11495 -0.00916 0.00000 -0.00405 -0.00405 2.11091 R10 2.76493 -0.01708 0.00000 -0.04845 -0.04854 2.71640 R11 2.11829 -0.01177 0.00000 -0.00762 -0.00762 2.11067 R12 2.11384 0.02284 0.00000 -0.00902 -0.00902 2.10482 R13 2.12094 0.02127 0.00000 -0.00210 -0.00210 2.11884 R14 2.07389 0.00079 0.00000 0.00509 0.00509 2.07897 R15 2.54928 0.06406 0.00000 0.02545 0.02374 2.57302 R16 2.07898 0.00090 0.00000 -0.00306 -0.00306 2.07592 A1 2.08107 -0.08430 0.00000 0.07074 0.06927 2.15034 A2 1.82418 -0.00821 0.00000 -0.07596 -0.07583 1.74835 A3 1.83528 -0.00877 0.00000 -0.07588 -0.07784 1.75743 A4 1.92995 0.06894 0.00000 0.01127 0.01221 1.94216 A5 1.90874 0.04756 0.00000 0.04658 0.04909 1.95784 A6 1.87243 -0.01660 0.00000 0.01298 0.00826 1.88070 A7 1.90473 -0.02792 0.00000 -0.05098 -0.04766 1.85706 A8 1.96307 0.00029 0.00000 -0.03231 -0.03645 1.92661 A9 1.88486 -0.00218 0.00000 0.01713 0.01645 1.90131 A10 1.92407 0.02130 0.00000 0.02220 0.02015 1.94422 A11 1.87195 0.00847 0.00000 0.01804 0.01718 1.88913 A12 1.91255 -0.00009 0.00000 0.02802 0.03029 1.94284 A13 1.86735 -0.03577 0.00000 -0.00113 -0.00070 1.86665 A14 1.95817 0.01684 0.00000 0.02388 0.02340 1.98157 A15 1.89483 -0.00406 0.00000 -0.06509 -0.06560 1.82923 A16 1.94564 0.01704 0.00000 0.00435 0.00347 1.94911 A17 1.88726 0.01053 0.00000 0.01008 0.00931 1.89657 A18 1.90845 -0.00544 0.00000 0.02493 0.02623 1.93468 A19 1.89714 -0.07476 0.00000 -0.11693 -0.11507 1.78206 A20 1.93122 0.06789 0.00000 0.04548 0.04449 1.97572 A21 1.92175 0.04022 0.00000 0.00686 0.00728 1.92903 A22 1.93021 -0.00821 0.00000 0.03203 0.03177 1.96198 A23 1.92319 -0.00885 0.00000 0.03707 0.03534 1.95852 A24 1.86042 -0.01374 0.00000 -0.00043 -0.00158 1.85884 A25 2.07138 -0.03545 0.00000 -0.02581 -0.02543 2.04595 A26 2.07517 0.07089 0.00000 0.04386 0.04172 2.11689 A27 2.13532 -0.03636 0.00000 -0.01537 -0.01498 2.12034 A28 2.12294 0.06348 0.00000 -0.03153 -0.03483 2.08811 A29 2.03226 -0.03094 0.00000 0.03449 0.03538 2.06764 A30 2.12775 -0.03213 0.00000 -0.00183 -0.00075 2.12700 D1 2.79746 -0.01537 0.00000 0.06128 0.06298 2.86044 D2 0.65644 -0.02283 0.00000 0.09123 0.09210 0.74853 D3 -1.45621 -0.02143 0.00000 0.06484 0.06647 -1.38974 D4 -1.31931 0.01158 0.00000 0.06065 0.05943 -1.25988 D5 2.82284 0.00412 0.00000 0.09059 0.08855 2.91140 D6 0.71020 0.00553 0.00000 0.06420 0.06292 0.77312 D7 0.65001 -0.01359 0.00000 0.01446 0.01761 0.66763 D8 -1.49101 -0.02105 0.00000 0.04441 0.04673 -1.44428 D9 2.67953 -0.01965 0.00000 0.01802 0.02110 2.70063 D10 -0.00463 -0.00017 0.00000 -0.03317 -0.03237 -0.03701 D11 2.11815 -0.01628 0.00000 -0.04093 -0.04197 2.07618 D12 -2.11286 0.03302 0.00000 -0.00949 -0.01069 -2.12355 D13 -2.11876 0.01596 0.00000 0.00711 0.00868 -2.11007 D14 0.00403 -0.00015 0.00000 -0.00065 -0.00091 0.00312 D15 2.05620 0.04915 0.00000 0.03079 0.03036 2.08656 D16 2.10627 -0.03393 0.00000 -0.04396 -0.04164 2.06463 D17 -2.05413 -0.05005 0.00000 -0.05172 -0.05123 -2.10536 D18 -0.00196 -0.00075 0.00000 -0.02028 -0.01996 -0.02191 D19 -0.65677 -0.03726 0.00000 -0.13721 -0.13305 -0.78983 D20 2.46206 -0.01769 0.00000 -0.08207 -0.07906 2.38301 D21 -2.78688 -0.01688 0.00000 -0.06520 -0.06207 -2.84895 D22 0.33196 0.00269 0.00000 -0.01006 -0.00808 0.32388 D23 1.43993 -0.03988 0.00000 -0.11743 -0.11603 1.32391 D24 -1.72442 -0.02032 0.00000 -0.06229 -0.06203 -1.78644 D25 -2.83374 0.01683 0.00000 0.00703 0.00608 -2.82765 D26 1.32605 -0.01357 0.00000 0.00651 0.00681 1.33287 D27 -0.72639 0.01381 0.00000 -0.03539 -0.03557 -0.76196 D28 -0.69470 0.02427 0.00000 0.02657 0.02491 -0.66979 D29 -2.81810 -0.00612 0.00000 0.02604 0.02564 -2.79246 D30 1.41264 0.02125 0.00000 -0.01586 -0.01674 1.39590 D31 1.41647 0.02542 0.00000 0.02894 0.02749 1.44396 D32 -0.70693 -0.00497 0.00000 0.02841 0.02822 -0.67871 D33 -2.75937 0.02240 0.00000 -0.01349 -0.01416 -2.77354 D34 -2.40753 0.02317 0.00000 0.01176 0.01187 -2.39566 D35 0.78784 0.04312 0.00000 -0.04234 -0.04402 0.74382 D36 -0.31350 0.00084 0.00000 0.02982 0.03002 -0.28348 D37 2.88188 0.02079 0.00000 -0.02428 -0.02587 2.85600 D38 1.77235 0.02107 0.00000 0.06130 0.06169 1.83404 D39 -1.31546 0.04102 0.00000 0.00720 0.00580 -1.30966 D40 -0.08915 0.00209 0.00000 0.13801 0.13933 0.05018 D41 3.07645 -0.01866 0.00000 0.07940 0.08299 -3.12375 D42 3.10829 0.02261 0.00000 0.08207 0.08128 -3.09361 D43 -0.00929 0.00186 0.00000 0.02347 0.02494 0.01564 Item Value Threshold Converged? Maximum Force 1.030176 0.000450 NO RMS Force 0.113250 0.000300 NO Maximum Displacement 0.212905 0.001800 NO RMS Displacement 0.059280 0.001200 NO Predicted change in Energy=-1.407421D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524563 1.738587 -0.387243 2 6 0 1.398954 -0.160014 0.340128 3 6 0 -1.422863 -0.116747 0.326825 4 6 0 -0.540609 1.924144 -0.425210 5 1 0 1.041457 2.468306 0.292469 6 1 0 1.002270 1.814264 -1.395181 7 1 0 -0.859136 2.783497 0.207762 8 1 0 -0.860770 2.164129 -1.472628 9 1 0 -2.494946 -0.143048 0.014203 10 1 0 2.459980 -0.173650 -0.010710 11 6 0 -0.702028 -1.264744 -0.151481 12 1 0 -1.295965 -2.123971 -0.496861 13 6 0 0.659163 -1.284672 -0.177445 14 1 0 1.219420 -2.150317 -0.556313 15 1 0 1.400118 -0.154121 1.456482 16 1 0 -1.376852 -0.054347 1.441052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.213213 0.000000 3 C 2.782917 2.822180 0.000000 4 C 1.081881 2.948112 2.347161 0.000000 5 H 1.123244 2.652949 3.571631 1.820469 0.000000 6 H 1.117976 2.658275 3.546178 1.825759 1.810378 7 H 1.833165 3.712243 2.956921 1.113823 1.928413 8 H 1.810606 3.714037 2.959117 1.121240 2.612768 9 H 3.580384 3.907553 1.117044 2.878506 4.404855 10 H 2.746683 1.117609 3.897902 3.684574 3.013977 11 C 3.252708 2.424094 1.437455 3.204683 4.143970 12 H 4.271499 3.438062 2.173364 4.118609 5.213022 13 C 3.033517 1.442230 2.439912 3.434726 3.801554 14 H 3.954110 2.190239 3.449204 4.440285 4.699338 15 H 2.783570 1.116370 3.040845 3.409746 2.891485 16 H 3.189460 2.988026 1.116921 2.845463 3.678483 6 7 8 9 10 6 H 0.000000 7 H 2.640772 0.000000 8 H 1.897188 1.790902 0.000000 9 H 4.248288 3.358274 3.194411 0.000000 10 H 2.827274 4.450728 4.316224 4.955083 0.000000 11 C 3.732521 4.067185 3.678015 2.121369 3.347924 12 H 4.647425 4.977003 4.419199 2.371244 4.259956 13 C 3.347239 4.359314 3.985213 3.359827 2.122525 14 H 4.058172 5.408025 4.876604 4.260415 2.396641 15 H 3.487807 3.910643 4.366414 4.153530 1.810067 16 H 4.146824 3.137259 3.698311 1.814911 4.104038 11 12 13 14 15 11 C 0.000000 12 H 1.100146 0.000000 13 C 1.361584 2.151506 0.000000 14 H 2.154087 2.516226 1.098531 0.000000 15 H 2.870199 3.868426 2.120584 2.840563 0.000000 16 H 2.111068 2.836441 2.877254 3.888855 2.778804 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 -1.546484 0.564796 -0.140502 2 6 0 0.440627 1.395257 0.369439 3 6 0 0.333303 -1.424872 0.361746 4 6 0 -1.758803 -0.495915 -0.157191 5 1 0 -2.183806 1.096198 0.616536 6 1 0 -1.723892 1.046334 -1.133738 7 1 0 -2.548753 -0.796748 0.568123 8 1 0 -2.121636 -0.808316 -1.171064 9 1 0 0.300548 -2.496566 0.048403 10 1 0 0.438520 2.456509 0.019025 11 6 0 1.436289 -0.728576 -0.242300 12 1 0 2.237995 -1.340627 -0.681597 13 6 0 1.483497 0.631894 -0.270661 14 1 0 2.313536 1.173684 -0.744233 15 1 0 0.559805 1.394033 1.479428 16 1 0 0.397104 -1.380002 1.475940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9135330 3.0664701 2.1111512 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6555373988 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.001166 -0.002301 0.021816 Ang= -2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.405382942127 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0190 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 0.667129275 -0.097668650 0.023194716 2 6 0.011652392 -0.044171546 -0.006631094 3 6 -0.015494918 -0.042856133 0.003300213 4 6 -0.642386722 0.113341531 -0.029955294 5 1 0.034303946 -0.021578648 0.017173525 6 1 0.034499165 -0.027860403 -0.001635521 7 1 -0.042051189 -0.010294123 0.018887758 8 1 -0.044991077 -0.018641971 -0.004497118 9 1 0.008146612 0.012643231 -0.003557722 10 1 -0.008037576 0.012458610 -0.002360472 11 6 -0.022911438 0.032568253 0.009976175 12 1 0.000481533 0.002917146 -0.011499012 13 6 0.020896678 0.034048979 0.019323001 14 1 -0.000179433 0.003530318 -0.010793327 15 1 -0.014956703 0.025387465 -0.009520379 16 1 0.013899455 0.026175942 -0.011405449 ------------------------------------------------------------------- Cartesian Forces: Max 0.667129275 RMS 0.136979842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.706498009 RMS 0.078160664 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.09280 -0.00756 0.00335 0.00574 0.01172 Eigenvalues --- 0.01671 0.01909 0.02022 0.02402 0.02805 Eigenvalues --- 0.02916 0.03209 0.03419 0.03689 0.03727 Eigenvalues --- 0.03908 0.05052 0.05500 0.05899 0.06663 Eigenvalues --- 0.07254 0.10316 0.11295 0.11888 0.13173 Eigenvalues --- 0.13892 0.18292 0.19069 0.30480 0.30517 Eigenvalues --- 0.31885 0.32052 0.32607 0.34526 0.35220 Eigenvalues --- 0.35588 0.35980 0.36023 0.38978 0.41485 Eigenvalues --- 0.77406 2.63815 Eigenvectors required to have negative eigenvalues: R1 R8 A1 R10 R6 1 0.67713 0.58275 -0.13644 -0.11863 -0.11632 A9 D24 D15 D23 D38 1 -0.11188 -0.10659 0.10269 -0.09510 0.09261 RFO step: Lambda0=3.264883463D-03 Lambda=-2.35369216D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.08869202 RMS(Int)= 0.00384257 Iteration 2 RMS(Cart)= 0.00501603 RMS(Int)= 0.00163017 Iteration 3 RMS(Cart)= 0.00001093 RMS(Int)= 0.00163014 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00163014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18237 -0.05352 0.00000 0.02301 0.02457 4.20694 R2 2.04446 0.70650 0.00000 0.13448 0.13561 2.18007 R3 2.12262 0.01216 0.00000 -0.01326 -0.01326 2.10936 R4 2.11267 0.01433 0.00000 -0.00707 -0.00707 2.10560 R5 2.11197 -0.00704 0.00000 -0.00931 -0.00931 2.10266 R6 2.72542 -0.02209 0.00000 -0.04342 -0.04373 2.68169 R7 2.10963 -0.00940 0.00000 -0.01295 -0.01295 2.09669 R8 4.43549 -0.03500 0.00000 -0.09532 -0.09615 4.33935 R9 2.11091 -0.00712 0.00000 -0.00832 -0.00832 2.10259 R10 2.71640 -0.01157 0.00000 -0.04024 -0.04099 2.67541 R11 2.11067 -0.00934 0.00000 -0.01298 -0.01298 2.09769 R12 2.10482 0.01482 0.00000 -0.00058 -0.00058 2.10424 R13 2.11884 0.01306 0.00000 -0.01071 -0.01071 2.10813 R14 2.07897 0.00107 0.00000 0.00049 0.00049 2.07946 R15 2.57302 0.04740 0.00000 0.03375 0.03276 2.60578 R16 2.07592 0.00085 0.00000 -0.00027 -0.00027 2.07565 A1 2.15034 -0.06124 0.00000 -0.11710 -0.11849 2.03185 A2 1.74835 -0.01041 0.00000 0.01922 0.02010 1.76845 A3 1.75743 -0.00678 0.00000 0.03696 0.03704 1.79447 A4 1.94216 0.05043 0.00000 0.04208 0.04162 1.98378 A5 1.95784 0.03506 0.00000 0.01633 0.01599 1.97383 A6 1.88070 -0.01310 0.00000 0.01136 0.00985 1.89055 A7 1.85706 -0.01775 0.00000 -0.04757 -0.04609 1.81097 A8 1.92661 -0.00865 0.00000 -0.04641 -0.04853 1.87809 A9 1.90131 -0.00656 0.00000 -0.00900 -0.00813 1.89317 A10 1.94422 0.01920 0.00000 0.03781 0.03593 1.98015 A11 1.88913 0.00655 0.00000 0.02483 0.02288 1.91201 A12 1.94284 0.00598 0.00000 0.03704 0.03670 1.97954 A13 1.86665 -0.03130 0.00000 -0.04269 -0.03965 1.82700 A14 1.98157 0.01453 0.00000 -0.06537 -0.06980 1.91177 A15 1.82923 -0.00845 0.00000 0.01008 0.01090 1.84013 A16 1.94911 0.01365 0.00000 0.03546 0.03280 1.98191 A17 1.89657 0.00874 0.00000 0.01853 0.01677 1.91334 A18 1.93468 0.00066 0.00000 0.04249 0.04346 1.97814 A19 1.78206 -0.04428 0.00000 0.07003 0.06770 1.84976 A20 1.97572 0.04586 0.00000 0.00436 0.00652 1.98224 A21 1.92903 0.02727 0.00000 0.03713 0.03966 1.96869 A22 1.96198 -0.00887 0.00000 -0.08677 -0.08675 1.87523 A23 1.95852 -0.01241 0.00000 -0.05612 -0.05830 1.90022 A24 1.85884 -0.00656 0.00000 0.03007 0.02522 1.88406 A25 2.04595 -0.02374 0.00000 0.01663 0.01861 2.06456 A26 2.11689 0.05036 0.00000 -0.00873 -0.01267 2.10422 A27 2.12034 -0.02660 0.00000 -0.00790 -0.00594 2.11440 A28 2.08811 0.04173 0.00000 -0.01087 -0.01410 2.07401 A29 2.06764 -0.02002 0.00000 0.01890 0.02050 2.08813 A30 2.12700 -0.02208 0.00000 -0.00851 -0.00695 2.12006 D1 2.86044 -0.00960 0.00000 0.05733 0.05766 2.91810 D2 0.74853 -0.01706 0.00000 0.06700 0.06634 0.81487 D3 -1.38974 -0.01462 0.00000 0.05666 0.05667 -1.33307 D4 -1.25988 0.00949 0.00000 0.05531 0.05578 -1.20410 D5 2.91140 0.00203 0.00000 0.06498 0.06446 2.97585 D6 0.77312 0.00447 0.00000 0.05464 0.05479 0.82791 D7 0.66763 -0.00884 0.00000 0.08208 0.08273 0.75036 D8 -1.44428 -0.01631 0.00000 0.09175 0.09141 -1.35288 D9 2.70063 -0.01387 0.00000 0.08141 0.08174 2.78237 D10 -0.03701 -0.00063 0.00000 0.04166 0.04112 0.00411 D11 2.07618 -0.01583 0.00000 -0.01624 -0.01743 2.05875 D12 -2.12355 0.02571 0.00000 0.05120 0.05003 -2.07352 D13 -2.11007 0.01515 0.00000 0.06769 0.06871 -2.04136 D14 0.00312 -0.00005 0.00000 0.00978 0.01016 0.01328 D15 2.08656 0.04149 0.00000 0.07722 0.07763 2.16419 D16 2.06463 -0.02807 0.00000 0.01198 0.01213 2.07676 D17 -2.10536 -0.04327 0.00000 -0.04593 -0.04642 -2.15178 D18 -0.02191 -0.00173 0.00000 0.02152 0.02104 -0.00087 D19 -0.78983 -0.02368 0.00000 -0.13587 -0.13464 -0.92447 D20 2.38301 -0.01022 0.00000 -0.11895 -0.11893 2.26407 D21 -2.84895 -0.00812 0.00000 -0.07068 -0.06845 -2.91741 D22 0.32388 0.00534 0.00000 -0.05376 -0.05275 0.27113 D23 1.32391 -0.03385 0.00000 -0.15401 -0.15434 1.16956 D24 -1.78644 -0.02039 0.00000 -0.13709 -0.13864 -1.92508 D25 -2.82765 0.01128 0.00000 -0.10074 -0.10211 -2.92976 D26 1.33287 -0.01171 0.00000 -0.10521 -0.10420 1.22866 D27 -0.76196 0.01191 0.00000 -0.04254 -0.04559 -0.80755 D28 -0.66979 0.01546 0.00000 -0.12947 -0.12904 -0.79883 D29 -2.79246 -0.00753 0.00000 -0.13394 -0.13113 -2.92359 D30 1.39590 0.01609 0.00000 -0.07126 -0.07252 1.32338 D31 1.44396 0.01893 0.00000 -0.10777 -0.10861 1.33535 D32 -0.67871 -0.00405 0.00000 -0.11224 -0.11071 -0.78942 D33 -2.77354 0.01957 0.00000 -0.04956 -0.05209 -2.82563 D34 -2.39566 0.02168 0.00000 0.10921 0.10706 -2.28860 D35 0.74382 0.03411 0.00000 0.10856 0.10537 0.84920 D36 -0.28348 0.00142 0.00000 0.03235 0.03022 -0.25326 D37 2.85600 0.01385 0.00000 0.03170 0.02854 2.88454 D38 1.83404 0.02242 0.00000 0.11001 0.11106 1.94511 D39 -1.30966 0.03486 0.00000 0.10937 0.10938 -1.20029 D40 0.05018 0.00538 0.00000 0.02099 0.01972 0.06991 D41 -3.12375 -0.00845 0.00000 0.00398 0.00422 -3.11953 D42 -3.09361 0.01836 0.00000 0.02034 0.01802 -3.07559 D43 0.01564 0.00452 0.00000 0.00333 0.00252 0.01816 Item Value Threshold Converged? Maximum Force 0.706498 0.000450 NO RMS Force 0.078161 0.000300 NO Maximum Displacement 0.323843 0.001800 NO RMS Displacement 0.089959 0.001200 NO Predicted change in Energy=-1.087857D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597556 1.740716 -0.412525 2 6 0 1.383062 -0.179108 0.395744 3 6 0 -1.400684 -0.110510 0.389174 4 6 0 -0.550264 1.849119 -0.453176 5 1 0 1.093921 2.480924 0.259541 6 1 0 1.078057 1.801442 -1.415996 7 1 0 -0.941618 2.680454 0.175822 8 1 0 -0.934413 1.992758 -1.490625 9 1 0 -2.483569 -0.080042 0.135402 10 1 0 2.461527 -0.159751 0.122617 11 6 0 -0.715876 -1.208962 -0.184262 12 1 0 -1.311566 -2.036499 -0.598057 13 6 0 0.662264 -1.232718 -0.224067 14 1 0 1.208341 -2.067614 -0.683632 15 1 0 1.279470 -0.164078 1.500313 16 1 0 -1.273451 -0.038835 1.489578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.226217 0.000000 3 C 2.839493 2.784599 0.000000 4 C 1.153644 2.927818 2.296283 0.000000 5 H 1.116225 2.679164 3.599360 1.900128 0.000000 6 H 1.114237 2.701482 3.613635 1.892281 1.808141 7 H 1.896922 3.691828 2.836501 1.113514 2.047007 8 H 1.890172 3.694060 2.859159 1.115573 2.723146 9 H 3.620596 3.876652 1.112640 2.793878 4.401408 10 H 2.715242 1.112681 3.871712 3.665785 2.976954 11 C 3.236944 2.408847 1.415764 3.074345 4.133713 12 H 4.236334 3.420316 2.166103 3.962146 5.189311 13 C 2.980103 1.419088 2.427173 3.319704 3.769793 14 H 3.866514 2.182208 3.433392 4.299604 4.646704 15 H 2.784277 1.109518 2.901849 3.349180 2.927452 16 H 3.207096 2.876319 1.110051 2.803866 3.669690 6 7 8 9 10 6 H 0.000000 7 H 2.717652 0.000000 8 H 2.022920 1.802782 0.000000 9 H 4.316480 3.162213 3.056199 0.000000 10 H 2.850894 4.432943 4.332234 4.945755 0.000000 11 C 3.714552 3.912566 3.464874 2.121646 3.360194 12 H 4.594466 4.794309 4.144133 2.395678 4.275253 13 C 3.286291 4.247971 3.815395 3.369591 2.123393 14 H 3.939914 5.282531 4.661464 4.272172 2.420837 15 H 3.522598 3.844329 4.301038 4.003812 1.815302 16 H 4.166362 3.038191 3.622696 1.816556 3.979103 11 12 13 14 15 11 C 0.000000 12 H 1.100405 0.000000 13 C 1.378919 2.163778 0.000000 14 H 2.165471 2.521552 1.098386 0.000000 15 H 2.812646 3.823949 2.120476 2.897952 0.000000 16 H 2.117032 2.889694 2.847617 3.872735 2.556014 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 -1.561410 0.598945 -0.152662 2 6 0 0.441145 1.380509 0.426105 3 6 0 0.369387 -1.403155 0.418600 4 6 0 -1.675031 -0.548663 -0.183985 5 1 0 -2.216682 1.093522 0.603625 6 1 0 -1.739560 1.082851 -1.140397 7 1 0 -2.426787 -0.941596 0.537389 8 1 0 -1.940413 -0.929234 -1.198500 9 1 0 0.308090 -2.485162 0.166664 10 1 0 0.390822 2.459897 0.160684 11 6 0 1.393250 -0.717125 -0.278146 12 1 0 2.165600 -1.311950 -0.788589 13 6 0 1.413564 0.661125 -0.315984 14 1 0 2.188997 1.208210 -0.869024 15 1 0 0.556379 1.273219 1.524395 16 1 0 0.428118 -1.279571 1.520186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7943534 3.1832745 2.1884176 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9432691445 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.001298 -0.002464 -0.008743 Ang= -1.05 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) = 0.290943617307 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0136 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 0.442799764 -0.027484470 0.013469507 2 6 0.016963288 -0.030255430 -0.009339792 3 6 -0.017648725 -0.028234509 -0.001120389 4 6 -0.429998584 0.047323846 -0.018034755 5 1 0.024906807 -0.018672285 0.014853208 6 1 0.026759218 -0.024182689 0.001166673 7 1 -0.030755672 -0.014642171 0.015308143 8 1 -0.031567432 -0.020881359 0.000287146 9 1 0.005864628 0.009846230 -0.002983158 10 1 -0.005516061 0.010127214 -0.002201541 11 6 -0.006920141 0.018698651 0.007508029 12 1 0.001011258 0.004254062 -0.011205435 13 6 0.004482162 0.020134591 0.018808239 14 1 -0.000498726 0.004880117 -0.010585197 15 1 -0.013206297 0.024613918 -0.007163570 16 1 0.013324512 0.024474285 -0.008767106 ------------------------------------------------------------------- Cartesian Forces: Max 0.442799764 RMS 0.090791474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.468754975 RMS 0.052403916 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09043 0.00291 0.00599 0.00761 0.01185 Eigenvalues --- 0.01659 0.01915 0.02035 0.02406 0.02823 Eigenvalues --- 0.02916 0.03265 0.03412 0.03685 0.03898 Eigenvalues --- 0.03976 0.05073 0.05526 0.06541 0.07248 Eigenvalues --- 0.07441 0.10429 0.11292 0.11834 0.13073 Eigenvalues --- 0.13967 0.18251 0.18999 0.30480 0.30516 Eigenvalues --- 0.31898 0.32037 0.32612 0.34543 0.35218 Eigenvalues --- 0.35609 0.35976 0.36002 0.39106 0.41416 Eigenvalues --- 0.77326 2.53934 Eigenvectors required to have negative eigenvalues: R1 R8 R10 A9 R6 1 0.67221 0.61928 -0.11457 -0.11434 -0.11403 A15 A1 D17 D15 A8 1 -0.10374 -0.09516 -0.08862 0.08842 0.08667 RFO step: Lambda0=7.172968829D-03 Lambda=-1.49880812D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.04748330 RMS(Int)= 0.00240997 Iteration 2 RMS(Cart)= 0.00193585 RMS(Int)= 0.00136311 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00136311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20694 -0.04249 0.00000 0.07215 0.07230 4.27924 R2 2.18007 0.46875 0.00000 0.13726 0.13699 2.31706 R3 2.10936 0.00764 0.00000 -0.01458 -0.01458 2.09478 R4 2.10560 0.00917 0.00000 -0.01185 -0.01185 2.09376 R5 2.10266 -0.00463 0.00000 -0.00866 -0.00866 2.09400 R6 2.68169 -0.00834 0.00000 -0.05692 -0.05670 2.62499 R7 2.09669 -0.00557 0.00000 -0.01330 -0.01330 2.08338 R8 4.33935 -0.03670 0.00000 0.04501 0.04467 4.38401 R9 2.10259 -0.00476 0.00000 -0.00848 -0.00848 2.09411 R10 2.67541 -0.00531 0.00000 -0.05543 -0.05537 2.62004 R11 2.09769 -0.00558 0.00000 -0.01348 -0.01348 2.08421 R12 2.10424 0.00852 0.00000 -0.01152 -0.01152 2.09272 R13 2.10813 0.00791 0.00000 -0.01346 -0.01346 2.09466 R14 2.07946 0.00047 0.00000 0.00226 0.00226 2.08172 R15 2.60578 0.02959 0.00000 0.03168 0.03197 2.63775 R16 2.07565 0.00047 0.00000 0.00251 0.00251 2.07816 A1 2.03185 -0.03894 0.00000 -0.04353 -0.04344 1.98841 A2 1.76845 -0.00855 0.00000 -0.04495 -0.04389 1.72456 A3 1.79447 -0.00808 0.00000 -0.03989 -0.03875 1.75572 A4 1.98378 0.03493 0.00000 0.04670 0.04442 2.02819 A5 1.97383 0.02282 0.00000 0.04333 0.04062 2.01444 A6 1.89055 -0.00848 0.00000 0.02597 0.02258 1.91313 A7 1.81097 -0.01585 0.00000 -0.04100 -0.04120 1.76977 A8 1.87809 -0.00317 0.00000 -0.01444 -0.01364 1.86445 A9 1.89317 -0.00831 0.00000 -0.08386 -0.08312 1.81005 A10 1.98015 0.01413 0.00000 0.03256 0.03105 2.01120 A11 1.91201 0.00554 0.00000 0.02777 0.02279 1.93480 A12 1.97954 0.00447 0.00000 0.06154 0.05895 2.03849 A13 1.82700 -0.02102 0.00000 -0.03943 -0.03916 1.78784 A14 1.91177 0.00273 0.00000 -0.01619 -0.01598 1.89579 A15 1.84013 -0.00750 0.00000 -0.08409 -0.08321 1.75693 A16 1.98191 0.01294 0.00000 0.03005 0.02851 2.01042 A17 1.91334 0.00593 0.00000 0.02482 0.01982 1.93316 A18 1.97814 0.00336 0.00000 0.06658 0.06416 2.04230 A19 1.84976 -0.02923 0.00000 0.00537 0.00523 1.85499 A20 1.98224 0.03370 0.00000 0.03736 0.03651 2.01875 A21 1.96869 0.01905 0.00000 0.04093 0.03985 2.00854 A22 1.87523 -0.01027 0.00000 -0.07226 -0.07194 1.80329 A23 1.90022 -0.01155 0.00000 -0.06140 -0.06123 1.83899 A24 1.88406 -0.00513 0.00000 0.03773 0.03258 1.91664 A25 2.06456 -0.01399 0.00000 0.00987 0.01014 2.07469 A26 2.10422 0.03150 0.00000 0.00876 0.00812 2.11234 A27 2.11440 -0.01748 0.00000 -0.01868 -0.01841 2.09598 A28 2.07401 0.03085 0.00000 0.01503 0.01451 2.08852 A29 2.08813 -0.01424 0.00000 0.00721 0.00744 2.09558 A30 2.12006 -0.01697 0.00000 -0.02169 -0.02149 2.09857 D1 2.91810 -0.00717 0.00000 0.01763 0.01663 2.93473 D2 0.81487 -0.01380 0.00000 0.00801 0.00769 0.82257 D3 -1.33307 -0.01234 0.00000 -0.00778 -0.00781 -1.34088 D4 -1.20410 0.00807 0.00000 0.01837 0.01802 -1.18608 D5 2.97585 0.00145 0.00000 0.00875 0.00909 2.98494 D6 0.82791 0.00290 0.00000 -0.00704 -0.00641 0.82149 D7 0.75036 -0.00628 0.00000 0.01924 0.01830 0.76866 D8 -1.35288 -0.01291 0.00000 0.00962 0.00937 -1.34351 D9 2.78237 -0.01145 0.00000 -0.00617 -0.00614 2.77623 D10 0.00411 -0.00057 0.00000 0.00524 0.00512 0.00924 D11 2.05875 -0.01331 0.00000 -0.05904 -0.05991 1.99884 D12 -2.07352 0.02154 0.00000 0.05383 0.05467 -2.01885 D13 -2.04136 0.01267 0.00000 0.06161 0.06266 -1.97871 D14 0.01328 -0.00006 0.00000 -0.00267 -0.00238 0.01090 D15 2.16419 0.03479 0.00000 0.11020 0.11220 2.27639 D16 2.07676 -0.02276 0.00000 -0.04696 -0.04825 2.02851 D17 -2.15178 -0.03549 0.00000 -0.11124 -0.11328 -2.26507 D18 -0.00087 -0.00064 0.00000 0.00163 0.00130 0.00043 D19 -0.92447 -0.01921 0.00000 -0.03671 -0.03679 -0.96126 D20 2.26407 -0.01012 0.00000 -0.04931 -0.04930 2.21477 D21 -2.91741 -0.00561 0.00000 0.00447 0.00548 -2.91192 D22 0.27113 0.00348 0.00000 -0.00812 -0.00703 0.26411 D23 1.16956 -0.02902 0.00000 -0.11365 -0.11543 1.05413 D24 -1.92508 -0.01993 0.00000 -0.12625 -0.12794 -2.05302 D25 -2.92976 0.00883 0.00000 -0.02114 -0.02016 -2.94992 D26 1.22866 -0.00934 0.00000 -0.02959 -0.02817 1.20049 D27 -0.80755 0.00830 0.00000 -0.00290 -0.00321 -0.81076 D28 -0.79883 0.01338 0.00000 -0.01708 -0.01675 -0.81557 D29 -2.92359 -0.00479 0.00000 -0.02553 -0.02475 -2.94835 D30 1.32338 0.01285 0.00000 0.00116 0.00021 1.32359 D31 1.33535 0.01444 0.00000 0.00364 0.00366 1.33901 D32 -0.78942 -0.00373 0.00000 -0.00481 -0.00434 -0.79376 D33 -2.82563 0.01391 0.00000 0.02188 0.02062 -2.80501 D34 -2.28860 0.01563 0.00000 0.04445 0.04407 -2.24453 D35 0.84920 0.02475 0.00000 0.02850 0.02818 0.87738 D36 -0.25326 -0.00092 0.00000 0.00278 0.00151 -0.25174 D37 2.88454 0.00820 0.00000 -0.01317 -0.01437 2.87017 D38 1.94511 0.02112 0.00000 0.11932 0.12105 2.06615 D39 -1.20029 0.03024 0.00000 0.10336 0.10516 -1.09512 D40 0.06991 0.00203 0.00000 0.00578 0.00563 0.07554 D41 -3.11953 -0.00712 0.00000 0.01945 0.01898 -3.10055 D42 -3.07559 0.01143 0.00000 -0.01057 -0.01038 -3.08597 D43 0.01816 0.00228 0.00000 0.00310 0.00297 0.02113 Item Value Threshold Converged? Maximum Force 0.468755 0.000450 NO RMS Force 0.052404 0.000300 NO Maximum Displacement 0.149999 0.001800 NO RMS Displacement 0.047051 0.001200 NO Predicted change in Energy=-7.652131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644428 1.758844 -0.425097 2 6 0 1.391148 -0.209873 0.408220 3 6 0 -1.407342 -0.135034 0.401956 4 6 0 -0.577631 1.851318 -0.462920 5 1 0 1.166095 2.446431 0.270519 6 1 0 1.152856 1.769359 -1.409467 7 1 0 -1.020994 2.621982 0.197291 8 1 0 -1.011430 1.932860 -1.479693 9 1 0 -2.485123 -0.072362 0.152030 10 1 0 2.466761 -0.164960 0.145695 11 6 0 -0.726333 -1.191394 -0.183380 12 1 0 -1.305363 -2.011499 -0.636895 13 6 0 0.668734 -1.213916 -0.223899 14 1 0 1.194982 -2.039122 -0.725367 15 1 0 1.247926 -0.104175 1.496233 16 1 0 -1.245955 0.028837 1.480624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264476 0.000000 3 C 2.912139 2.799497 0.000000 4 C 1.226136 2.980517 2.319920 0.000000 5 H 1.108509 2.669374 3.647440 1.983096 0.000000 6 H 1.107969 2.697800 3.669139 1.974146 1.811340 7 H 1.976361 3.725898 2.791468 1.107417 2.195344 8 H 1.970868 3.732010 2.823745 1.108449 2.840530 9 H 3.671577 3.887161 1.108153 2.777992 4.437314 10 H 2.710668 1.108097 3.882684 3.701906 2.920046 11 C 3.262103 2.407717 1.386466 3.059143 4.125661 12 H 4.249945 3.407241 2.147261 3.934618 5.177320 13 C 2.979660 1.389085 2.421935 3.317562 3.726923 14 H 3.849392 2.160938 3.415918 4.283289 4.594868 15 H 2.743457 1.102478 2.872080 3.315855 2.831017 16 H 3.193469 2.856807 1.102917 2.746900 3.623134 6 7 8 9 10 6 H 0.000000 7 H 2.834477 0.000000 8 H 2.171589 1.813080 0.000000 9 H 4.366360 3.066793 2.975770 0.000000 10 H 2.808284 4.464766 4.374991 4.952754 0.000000 11 C 3.714929 3.843641 3.394506 2.111415 3.370120 12 H 4.575434 4.716554 4.044091 2.403016 4.272127 13 C 3.246517 4.212682 3.781821 3.375097 2.114192 14 H 3.869664 5.242875 4.605856 4.263935 2.426656 15 H 3.458650 3.777192 4.255624 3.967815 1.820221 16 H 4.139606 2.902060 3.527575 1.819599 3.950171 11 12 13 14 15 11 C 0.000000 12 H 1.101600 0.000000 13 C 1.395837 2.168816 0.000000 14 H 2.168835 2.502062 1.099715 0.000000 15 H 2.810845 3.835024 2.127403 2.946580 0.000000 16 H 2.127882 2.941154 2.848836 3.886004 2.497475 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 -1.585131 0.633834 -0.160686 2 6 0 0.465031 1.389688 0.433768 3 6 0 0.405131 -1.409161 0.427175 4 6 0 -1.674847 -0.588633 -0.191253 5 1 0 -2.187423 1.149671 0.613877 6 1 0 -1.716024 1.144810 -1.135040 7 1 0 -2.358628 -1.038192 0.554879 8 1 0 -1.875031 -1.020190 -1.192424 9 1 0 0.318861 -2.486617 0.182946 10 1 0 0.383227 2.465718 0.182080 11 6 0 1.380221 -0.720510 -0.277984 12 1 0 2.143337 -1.293588 -0.828219 13 6 0 1.390183 0.674766 -0.316257 14 1 0 2.146648 1.207102 -0.911030 15 1 0 0.490962 1.242966 1.526131 16 1 0 0.370542 -1.251592 1.518230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6744037 3.1941578 2.1752593 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6190756140 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000048 -0.000611 -0.002687 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) = 0.209197468988 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0098 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 0.241602757 0.002718447 0.000769072 2 6 0.023034805 -0.026123307 -0.001708211 3 6 -0.023149102 -0.022763086 0.004998282 4 6 -0.231891276 0.034112671 -0.013351379 5 1 0.015764814 -0.017355071 0.013191084 6 1 0.017222722 -0.021969324 0.002222674 7 1 -0.020753115 -0.015772948 0.013230146 8 1 -0.021284949 -0.020291701 0.002048516 9 1 0.002950394 0.007459259 -0.002024263 10 1 -0.002754521 0.007741388 -0.001540704 11 6 -0.001341839 0.007452247 0.004183759 12 1 0.001521573 0.005029585 -0.011786931 13 6 -0.000638323 0.008196362 0.014585038 14 1 -0.000894790 0.005788997 -0.011394178 15 1 -0.012979379 0.023172053 -0.005875015 16 1 0.013590228 0.022604428 -0.007547890 ------------------------------------------------------------------- Cartesian Forces: Max 0.241602757 RMS 0.050278085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.261346870 RMS 0.029883768 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07865 0.00303 0.00573 0.00919 0.01178 Eigenvalues --- 0.01729 0.01911 0.02141 0.02401 0.02816 Eigenvalues --- 0.02910 0.03335 0.03390 0.03637 0.03875 Eigenvalues --- 0.03934 0.05036 0.05502 0.06546 0.07221 Eigenvalues --- 0.09081 0.11227 0.11338 0.11551 0.12818 Eigenvalues --- 0.13929 0.17977 0.18940 0.30479 0.30516 Eigenvalues --- 0.31922 0.32025 0.32611 0.34542 0.35208 Eigenvalues --- 0.35685 0.35961 0.35984 0.39409 0.41345 Eigenvalues --- 0.77288 2.37416 Eigenvectors required to have negative eigenvalues: R1 R8 R6 R10 A9 1 0.67092 0.65546 -0.10035 -0.09934 -0.08968 A8 A14 A15 D3 D6 1 0.08893 0.08645 -0.08594 -0.07359 -0.06912 RFO step: Lambda0=3.694759382D-03 Lambda=-9.04191798D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04856823 RMS(Int)= 0.00273355 Iteration 2 RMS(Cart)= 0.00203516 RMS(Int)= 0.00168560 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00168560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27924 -0.02514 0.00000 0.07196 0.07201 4.35125 R2 2.31706 0.26135 0.00000 0.12086 0.12028 2.43735 R3 2.09478 0.00493 0.00000 -0.00865 -0.00865 2.08613 R4 2.09376 0.00572 0.00000 -0.00756 -0.00756 2.08619 R5 2.09400 -0.00199 0.00000 -0.00621 -0.00621 2.08780 R6 2.62499 0.00060 0.00000 -0.03101 -0.03063 2.59436 R7 2.08338 -0.00189 0.00000 -0.00654 -0.00654 2.07684 R8 4.38401 -0.02413 0.00000 0.05251 0.05206 4.43607 R9 2.09411 -0.00199 0.00000 -0.00618 -0.00618 2.08792 R10 2.62004 0.00243 0.00000 -0.02694 -0.02671 2.59333 R11 2.08421 -0.00203 0.00000 -0.00727 -0.00727 2.07694 R12 2.09272 0.00522 0.00000 -0.00764 -0.00764 2.08508 R13 2.09466 0.00496 0.00000 -0.00881 -0.00881 2.08586 R14 2.08172 0.00031 0.00000 0.00126 0.00126 2.08299 R15 2.63775 0.01952 0.00000 0.03168 0.03227 2.67002 R16 2.07816 0.00042 0.00000 0.00268 0.00268 2.08084 A1 1.98841 -0.02026 0.00000 -0.02229 -0.02224 1.96616 A2 1.72456 -0.00845 0.00000 -0.06355 -0.06237 1.66219 A3 1.75572 -0.00847 0.00000 -0.06025 -0.05897 1.69676 A4 2.02819 0.02034 0.00000 0.04469 0.04224 2.07043 A5 2.01444 0.01361 0.00000 0.04466 0.04155 2.05599 A6 1.91313 -0.00485 0.00000 0.02561 0.02038 1.93351 A7 1.76977 -0.01012 0.00000 -0.02872 -0.02877 1.74101 A8 1.86445 -0.00432 0.00000 -0.01994 -0.01900 1.84544 A9 1.81005 -0.00975 0.00000 -0.09912 -0.09782 1.71223 A10 2.01120 0.00976 0.00000 0.03207 0.03027 2.04147 A11 1.93480 0.00320 0.00000 0.02480 0.01969 1.95449 A12 2.03849 0.00554 0.00000 0.05629 0.05200 2.09049 A13 1.78784 -0.01249 0.00000 -0.03173 -0.03132 1.75651 A14 1.89579 -0.00241 0.00000 -0.02251 -0.02181 1.87397 A15 1.75693 -0.00892 0.00000 -0.09370 -0.09254 1.66439 A16 2.01042 0.00946 0.00000 0.03146 0.02952 2.03994 A17 1.93316 0.00318 0.00000 0.02469 0.01965 1.95281 A18 2.04230 0.00527 0.00000 0.05658 0.05243 2.09473 A19 1.85499 -0.01433 0.00000 0.00770 0.00740 1.86239 A20 2.01875 0.02015 0.00000 0.04183 0.04052 2.05926 A21 2.00854 0.01213 0.00000 0.04411 0.04216 2.05071 A22 1.80329 -0.01039 0.00000 -0.07911 -0.07844 1.72485 A23 1.83899 -0.01117 0.00000 -0.07629 -0.07560 1.76339 A24 1.91664 -0.00308 0.00000 0.03178 0.02471 1.94135 A25 2.07469 -0.00683 0.00000 0.00655 0.00671 2.08141 A26 2.11234 0.01774 0.00000 0.01612 0.01569 2.12803 A27 2.09598 -0.01084 0.00000 -0.02294 -0.02277 2.07321 A28 2.08852 0.01878 0.00000 0.03011 0.02965 2.11817 A29 2.09558 -0.00789 0.00000 -0.00273 -0.00268 2.09290 A30 2.09857 -0.01099 0.00000 -0.02652 -0.02647 2.07210 D1 2.93473 -0.00359 0.00000 0.00377 0.00261 2.93734 D2 0.82257 -0.00797 0.00000 -0.01037 -0.01047 0.81209 D3 -1.34088 -0.00709 0.00000 -0.01316 -0.01375 -1.35463 D4 -1.18608 0.00552 0.00000 0.00585 0.00491 -1.18117 D5 2.98494 0.00114 0.00000 -0.00829 -0.00817 2.97677 D6 0.82149 0.00203 0.00000 -0.01108 -0.01145 0.81005 D7 0.76866 -0.00384 0.00000 0.00121 0.00079 0.76944 D8 -1.34351 -0.00822 0.00000 -0.01293 -0.01230 -1.35580 D9 2.77623 -0.00733 0.00000 -0.01572 -0.01557 2.76066 D10 0.00924 -0.00042 0.00000 -0.00058 -0.00061 0.00862 D11 1.99884 -0.01186 0.00000 -0.07061 -0.07151 1.92733 D12 -2.01885 0.01618 0.00000 0.06408 0.06525 -1.95360 D13 -1.97871 0.01130 0.00000 0.06813 0.06912 -1.90959 D14 0.01090 -0.00014 0.00000 -0.00190 -0.00178 0.00912 D15 2.27639 0.02790 0.00000 0.13280 0.13498 2.41137 D16 2.02851 -0.01681 0.00000 -0.06451 -0.06585 1.96266 D17 -2.26507 -0.02825 0.00000 -0.13453 -0.13675 -2.40182 D18 0.00043 -0.00021 0.00000 0.00016 0.00001 0.00043 D19 -0.96126 -0.01104 0.00000 -0.00507 -0.00529 -0.96655 D20 2.21477 -0.00765 0.00000 -0.03305 -0.03310 2.18167 D21 -2.91192 -0.00100 0.00000 0.02599 0.02679 -2.88513 D22 0.26411 0.00238 0.00000 -0.00198 -0.00102 0.26309 D23 1.05413 -0.02316 0.00000 -0.11155 -0.11364 0.94050 D24 -2.05302 -0.01978 0.00000 -0.13953 -0.14145 -2.19447 D25 -2.94992 0.00461 0.00000 -0.00430 -0.00328 -2.95320 D26 1.20049 -0.00658 0.00000 -0.01647 -0.01464 1.18585 D27 -0.81076 0.00552 0.00000 0.01102 0.01031 -0.80045 D28 -0.81557 0.00769 0.00000 0.00435 0.00455 -0.81103 D29 -2.94835 -0.00350 0.00000 -0.00781 -0.00681 -2.95516 D30 1.32359 0.00860 0.00000 0.01968 0.01813 1.34172 D31 1.33901 0.00795 0.00000 0.00963 0.01016 1.34918 D32 -0.79376 -0.00325 0.00000 -0.00253 -0.00119 -0.79495 D33 -2.80501 0.00885 0.00000 0.02496 0.02375 -2.78126 D34 -2.24453 0.01023 0.00000 0.03592 0.03545 -2.20909 D35 0.87738 0.01437 0.00000 0.01957 0.01938 0.89676 D36 -0.25174 -0.00149 0.00000 -0.00044 -0.00164 -0.25338 D37 2.87017 0.00266 0.00000 -0.01678 -0.01771 2.85246 D38 2.06615 0.02011 0.00000 0.13715 0.13891 2.20506 D39 -1.09512 0.02426 0.00000 0.12080 0.12284 -0.97228 D40 0.07554 0.00029 0.00000 -0.01023 -0.01044 0.06510 D41 -3.10055 -0.00304 0.00000 0.01828 0.01750 -3.08304 D42 -3.08597 0.00453 0.00000 -0.02643 -0.02611 -3.11208 D43 0.02113 0.00121 0.00000 0.00208 0.00184 0.02296 Item Value Threshold Converged? Maximum Force 0.261347 0.000450 NO RMS Force 0.029884 0.000300 NO Maximum Displacement 0.153312 0.001800 NO RMS Displacement 0.048154 0.001200 NO Predicted change in Energy=-4.903196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683116 1.775110 -0.433356 2 6 0 1.418997 -0.234164 0.417049 3 6 0 -1.434062 -0.154035 0.409799 4 6 0 -0.603504 1.859168 -0.466441 5 1 0 1.235481 2.399245 0.290531 6 1 0 1.220629 1.723373 -1.396240 7 1 0 -1.094540 2.561620 0.228454 8 1 0 -1.087924 1.873727 -1.458143 9 1 0 -2.504409 -0.062843 0.151340 10 1 0 2.488698 -0.170675 0.148125 11 6 0 -0.737590 -1.177144 -0.183051 12 1 0 -1.292592 -1.989612 -0.679907 13 6 0 0.674806 -1.200277 -0.213498 14 1 0 1.179174 -2.017866 -0.751697 15 1 0 1.249318 -0.023045 1.482168 16 1 0 -1.242840 0.104715 1.460722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.302583 0.000000 3 C 2.985792 2.854193 0.000000 4 C 1.289787 3.041891 2.347468 0.000000 5 H 1.103931 2.642825 3.695933 2.060718 0.000000 6 H 1.103966 2.675690 3.719384 2.051932 1.817200 7 H 2.053449 3.764285 2.742798 1.103374 2.336497 8 H 2.048535 3.774149 2.778639 1.103787 2.955036 9 H 3.725622 3.936123 1.104880 2.772944 4.479736 10 H 2.717412 1.104814 3.931514 3.749623 2.862747 11 C 3.285857 2.429032 1.372333 3.052454 4.111915 12 H 4.258796 3.411396 2.139350 3.915803 5.157031 13 C 2.983511 1.372874 2.435252 3.325396 3.677630 14 H 3.838500 2.145944 3.413495 4.276763 4.538753 15 H 2.687598 1.099018 2.892691 3.282188 2.699571 16 H 3.176013 2.879144 1.099070 2.683432 3.574394 6 7 8 9 10 6 H 0.000000 7 H 2.949965 0.000000 8 H 2.314271 1.821496 0.000000 9 H 4.411516 2.980182 2.889147 0.000000 10 H 2.753267 4.506827 4.421753 4.994273 0.000000 11 C 3.703977 3.778241 3.325117 2.115451 3.395820 12 H 4.540448 4.645219 3.946255 2.423203 4.276953 13 C 3.200708 4.180644 3.755777 3.396215 2.116851 14 H 3.796580 5.205975 4.558870 4.266893 2.436524 15 H 3.366902 3.707556 4.207835 3.982858 1.826891 16 H 4.104992 2.752609 3.416602 1.825955 3.965241 11 12 13 14 15 11 C 0.000000 12 H 1.102269 0.000000 13 C 1.412914 2.170540 0.000000 14 H 2.168908 2.472970 1.101134 0.000000 15 H 2.837729 3.873404 2.142714 2.995728 0.000000 16 H 2.144861 2.995159 2.860662 3.907212 2.495523 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 -1.603356 0.666731 -0.172123 2 6 0 0.486187 1.418831 0.436192 3 6 0 0.429201 -1.434792 0.433903 4 6 0 -1.680162 -0.620525 -0.197102 5 1 0 -2.142134 1.213424 0.621294 6 1 0 -1.670131 1.205249 -1.133518 7 1 0 -2.291560 -1.117833 0.575109 8 1 0 -1.807777 -1.104439 -1.180915 9 1 0 0.316914 -2.505704 0.186314 10 1 0 0.382594 2.488131 0.178357 11 6 0 1.369366 -0.729442 -0.274523 12 1 0 2.121991 -1.277338 -0.864746 13 6 0 1.377139 0.683117 -0.305235 14 1 0 2.121263 1.194622 -0.935425 15 1 0 0.403757 1.246742 1.518519 16 1 0 0.294832 -1.246382 1.508334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5070196 3.2048658 2.1451043 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1220961464 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000714 0.000912 -0.000953 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.158153558663 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.102194664 0.017384568 -0.006374815 2 6 0.018979869 -0.025619210 0.002689413 3 6 -0.019326081 -0.023217630 0.006344590 4 6 -0.094688853 0.027279935 -0.010367322 5 1 0.007634672 -0.015185002 0.010561601 6 1 0.008736614 -0.018558444 0.002944631 7 1 -0.011647338 -0.015091430 0.010585640 8 1 -0.012090946 -0.017973095 0.003168783 9 1 0.001553583 0.004672757 -0.001117700 10 1 -0.001376660 0.004853516 -0.000885584 11 6 0.003039208 0.006019649 0.005918777 12 1 0.001633663 0.005563707 -0.011004593 13 6 -0.004343930 0.004453348 0.012586011 14 1 -0.001080805 0.006122191 -0.010885649 15 1 -0.011986216 0.020044344 -0.006455679 16 1 0.012768557 0.019250795 -0.007708103 ------------------------------------------------------------------- Cartesian Forces: Max 0.102194664 RMS 0.023357208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112774205 RMS 0.014003201 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07351 0.00303 0.00517 0.00745 0.01169 Eigenvalues --- 0.01726 0.01904 0.02131 0.02395 0.02800 Eigenvalues --- 0.02897 0.03350 0.03508 0.03678 0.03835 Eigenvalues --- 0.03910 0.04939 0.05466 0.06487 0.07177 Eigenvalues --- 0.08984 0.10280 0.11212 0.11378 0.12436 Eigenvalues --- 0.13802 0.17482 0.18878 0.30478 0.30515 Eigenvalues --- 0.31909 0.32008 0.32608 0.34537 0.35193 Eigenvalues --- 0.35677 0.35937 0.35958 0.39361 0.41252 Eigenvalues --- 0.77139 2.33270 Eigenvectors required to have negative eigenvalues: R1 R8 R6 R10 A14 1 0.67170 0.66482 -0.10164 -0.10153 0.09136 A8 A15 A9 D3 D6 1 0.09026 -0.07777 -0.07647 -0.06845 -0.06099 RFO step: Lambda0=1.430656339D-03 Lambda=-4.85227210D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.05324855 RMS(Int)= 0.00327881 Iteration 2 RMS(Cart)= 0.00252943 RMS(Int)= 0.00196454 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00196454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00196454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35125 -0.01289 0.00000 0.05841 0.05847 4.40972 R2 2.43735 0.11277 0.00000 0.09820 0.09752 2.53486 R3 2.08613 0.00216 0.00000 -0.00507 -0.00507 2.08106 R4 2.08619 0.00256 0.00000 -0.00559 -0.00559 2.08060 R5 2.08780 -0.00084 0.00000 -0.00441 -0.00441 2.08339 R6 2.59436 -0.00133 0.00000 -0.02790 -0.02746 2.56690 R7 2.07684 -0.00056 0.00000 -0.00253 -0.00253 2.07431 R8 4.43607 -0.01413 0.00000 0.02689 0.02636 4.46243 R9 2.08792 -0.00086 0.00000 -0.00471 -0.00471 2.08321 R10 2.59333 -0.00149 0.00000 -0.02884 -0.02853 2.56481 R11 2.07694 -0.00062 0.00000 -0.00269 -0.00269 2.07425 R12 2.08508 0.00224 0.00000 -0.00488 -0.00488 2.08019 R13 2.08586 0.00222 0.00000 -0.00630 -0.00630 2.07955 R14 2.08299 0.00004 0.00000 0.00166 0.00166 2.08465 R15 2.67002 0.00611 0.00000 0.02339 0.02409 2.69411 R16 2.08084 0.00028 0.00000 0.00340 0.00340 2.08424 A1 1.96616 -0.00911 0.00000 -0.02113 -0.02116 1.94501 A2 1.66219 -0.00710 0.00000 -0.06803 -0.06677 1.59541 A3 1.69676 -0.00739 0.00000 -0.06665 -0.06516 1.63160 A4 2.07043 0.00998 0.00000 0.03538 0.03232 2.10275 A5 2.05599 0.00756 0.00000 0.04070 0.03685 2.09284 A6 1.93351 -0.00203 0.00000 0.02821 0.02238 1.95588 A7 1.74101 -0.00563 0.00000 -0.01237 -0.01246 1.72854 A8 1.84544 -0.00390 0.00000 -0.01826 -0.01734 1.82810 A9 1.71223 -0.00937 0.00000 -0.11928 -0.11800 1.59423 A10 2.04147 0.00563 0.00000 0.02651 0.02479 2.06626 A11 1.95449 0.00186 0.00000 0.02673 0.02212 1.97661 A12 2.09049 0.00451 0.00000 0.04258 0.03678 2.12727 A13 1.75651 -0.00648 0.00000 -0.01711 -0.01660 1.73992 A14 1.87397 -0.00353 0.00000 -0.02624 -0.02546 1.84852 A15 1.66439 -0.00884 0.00000 -0.10787 -0.10699 1.55740 A16 2.03994 0.00559 0.00000 0.02820 0.02625 2.06619 A17 1.95281 0.00179 0.00000 0.02786 0.02332 1.97614 A18 2.09473 0.00447 0.00000 0.04045 0.03461 2.12935 A19 1.86239 -0.00525 0.00000 0.01917 0.01868 1.88107 A20 2.05926 0.01025 0.00000 0.03676 0.03498 2.09424 A21 2.05071 0.00714 0.00000 0.04393 0.04138 2.09209 A22 1.72485 -0.00903 0.00000 -0.09321 -0.09221 1.63264 A23 1.76339 -0.00955 0.00000 -0.09247 -0.09131 1.67208 A24 1.94135 -0.00135 0.00000 0.03016 0.02089 1.96223 A25 2.08141 -0.00271 0.00000 0.00237 0.00256 2.08397 A26 2.12803 0.00880 0.00000 0.02297 0.02248 2.15051 A27 2.07321 -0.00606 0.00000 -0.02591 -0.02572 2.04749 A28 2.11817 0.00922 0.00000 0.03542 0.03482 2.15299 A29 2.09290 -0.00325 0.00000 -0.00757 -0.00761 2.08528 A30 2.07210 -0.00598 0.00000 -0.02762 -0.02762 2.04447 D1 2.93734 -0.00120 0.00000 -0.00706 -0.00827 2.92907 D2 0.81209 -0.00349 0.00000 -0.02406 -0.02386 0.78823 D3 -1.35463 -0.00294 0.00000 -0.01216 -0.01328 -1.36791 D4 -1.18117 0.00271 0.00000 -0.01304 -0.01408 -1.19524 D5 2.97677 0.00043 0.00000 -0.03004 -0.02966 2.94711 D6 0.81005 0.00097 0.00000 -0.01814 -0.01908 0.79097 D7 0.76944 -0.00169 0.00000 -0.00600 -0.00631 0.76313 D8 -1.35580 -0.00397 0.00000 -0.02300 -0.02190 -1.37770 D9 2.76066 -0.00343 0.00000 -0.01110 -0.01132 2.74934 D10 0.00862 -0.00027 0.00000 -0.00031 -0.00026 0.00837 D11 1.92733 -0.00978 0.00000 -0.08441 -0.08516 1.84217 D12 -1.95360 0.01142 0.00000 0.07839 0.07958 -1.87402 D13 -1.90959 0.00928 0.00000 0.08140 0.08225 -1.82733 D14 0.00912 -0.00023 0.00000 -0.00270 -0.00265 0.00647 D15 2.41137 0.02097 0.00000 0.16009 0.16209 2.57347 D16 1.96266 -0.01165 0.00000 -0.07624 -0.07751 1.88515 D17 -2.40182 -0.02117 0.00000 -0.16034 -0.16241 -2.56423 D18 0.00043 0.00003 0.00000 0.00246 0.00233 0.00277 D19 -0.96655 -0.00573 0.00000 0.01409 0.01367 -0.95288 D20 2.18167 -0.00564 0.00000 -0.02534 -0.02554 2.15613 D21 -2.88513 0.00094 0.00000 0.02812 0.02848 -2.85665 D22 0.26309 0.00102 0.00000 -0.01131 -0.01072 0.25236 D23 0.94050 -0.01799 0.00000 -0.12729 -0.12916 0.81134 D24 -2.19447 -0.01790 0.00000 -0.16672 -0.16837 -2.36284 D25 -2.95320 0.00169 0.00000 0.00209 0.00311 -2.95009 D26 1.18585 -0.00357 0.00000 -0.00334 -0.00089 1.18496 D27 -0.80045 0.00284 0.00000 0.01488 0.01343 -0.78702 D28 -0.81103 0.00332 0.00000 0.01440 0.01428 -0.79674 D29 -2.95516 -0.00194 0.00000 0.00897 0.01029 -2.94487 D30 1.34172 0.00446 0.00000 0.02719 0.02461 1.36633 D31 1.34918 0.00320 0.00000 0.00293 0.00402 1.35319 D32 -0.79495 -0.00206 0.00000 -0.00251 0.00002 -0.79494 D33 -2.78126 0.00435 0.00000 0.01572 0.01434 -2.76692 D34 -2.20909 0.00645 0.00000 0.03313 0.03265 -2.17643 D35 0.89676 0.00740 0.00000 0.01404 0.01393 0.91068 D36 -0.25338 -0.00097 0.00000 0.00944 0.00850 -0.24488 D37 2.85246 -0.00002 0.00000 -0.00965 -0.01022 2.84224 D38 2.20506 0.01781 0.00000 0.16706 0.16845 2.37351 D39 -0.97228 0.01876 0.00000 0.14797 0.14972 -0.82256 D40 0.06510 -0.00044 0.00000 -0.02241 -0.02273 0.04237 D41 -3.08304 -0.00051 0.00000 0.01664 0.01569 -3.06736 D42 -3.11208 0.00057 0.00000 -0.04085 -0.04056 3.13055 D43 0.02296 0.00050 0.00000 -0.00181 -0.00214 0.02083 Item Value Threshold Converged? Maximum Force 0.112774 0.000450 NO RMS Force 0.014003 0.000300 NO Maximum Displacement 0.193241 0.001800 NO RMS Displacement 0.052956 0.001200 NO Predicted change in Energy=-2.930193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717393 1.790228 -0.438350 2 6 0 1.450254 -0.251913 0.420670 3 6 0 -1.464887 -0.165662 0.411366 4 6 0 -0.621987 1.858954 -0.464270 5 1 0 1.290645 2.345975 0.320120 6 1 0 1.279410 1.673173 -1.377846 7 1 0 -1.155502 2.479010 0.272365 8 1 0 -1.155508 1.795489 -1.424647 9 1 0 -2.528162 -0.056006 0.141776 10 1 0 2.514609 -0.185484 0.141031 11 6 0 -0.747791 -1.154269 -0.180681 12 1 0 -1.276316 -1.955955 -0.723725 13 6 0 0.677492 -1.183535 -0.195788 14 1 0 1.158015 -1.995426 -0.767090 15 1 0 1.250655 0.079213 1.448005 16 1 0 -1.235564 0.193504 1.422916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.333526 0.000000 3 C 3.051207 2.916432 0.000000 4 C 1.341392 3.087566 2.361417 0.000000 5 H 1.101250 2.604728 3.729558 2.123822 0.000000 6 H 1.101008 2.640039 3.756829 2.117652 1.826439 7 H 2.118318 3.777553 2.666333 1.100790 2.450228 8 H 2.116734 3.793026 2.704214 1.100453 3.054654 9 H 3.778724 3.992989 1.102387 2.769092 4.514932 10 H 2.732967 1.102480 3.988717 3.792671 2.817525 11 C 3.298972 2.450974 1.357236 3.029152 4.081389 12 H 4.253257 3.412856 2.128178 3.879303 5.117177 13 C 2.983905 1.358345 2.448364 3.319257 3.619331 14 H 3.825362 2.129793 3.408286 4.256331 4.477430 15 H 2.601975 1.097680 2.916977 3.214197 2.532179 16 H 3.134945 2.901123 1.097644 2.590690 3.497288 6 7 8 9 10 6 H 0.000000 7 H 3.049815 0.000000 8 H 2.438437 1.829494 0.000000 9 H 4.449373 2.885751 2.786736 0.000000 10 H 2.699502 4.537235 4.454813 5.044434 0.000000 11 C 3.679290 3.684046 3.227190 2.116573 3.418377 12 H 4.486666 4.547055 3.818274 2.434341 4.272409 13 C 3.149658 4.122289 3.707366 3.414892 2.117676 14 H 3.721072 5.143288 4.489522 4.263248 2.437400 15 H 3.244529 3.595935 4.121571 4.000497 1.837342 16 H 4.044600 2.560023 3.268238 1.836950 3.981289 11 12 13 14 15 11 C 0.000000 12 H 1.103148 0.000000 13 C 1.425663 2.166267 0.000000 14 H 2.164144 2.435037 1.102931 0.000000 15 H 2.857951 3.904344 2.150605 3.036339 0.000000 16 H 2.150800 3.038076 2.859409 3.913664 2.488971 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 -1.621310 0.687511 -0.185382 2 6 0 0.493965 1.453911 0.433961 3 6 0 0.452941 -1.462232 0.435870 4 6 0 -1.671538 -0.652828 -0.202677 5 1 0 -2.095542 1.253755 0.631456 6 1 0 -1.621352 1.249181 -1.132348 7 1 0 -2.194790 -1.194263 0.600314 8 1 0 -1.710021 -1.187441 -1.163773 9 1 0 0.329846 -2.527680 0.181068 10 1 0 0.379292 2.516480 0.163294 11 6 0 1.355943 -0.731193 -0.265743 12 1 0 2.098416 -1.248415 -0.896735 13 6 0 1.360933 0.694335 -0.284726 14 1 0 2.094486 1.186132 -0.945402 15 1 0 0.285735 1.251486 1.492529 16 1 0 0.208328 -1.236257 1.481778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3626448 3.2453805 2.1253162 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8999148887 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000717 0.002113 -0.003104 Ang= 0.44 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) = 0.127287697312 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011034680 0.022637082 -0.008947179 2 6 0.014554472 -0.020679896 0.007876776 3 6 -0.016270693 -0.017706889 0.009869041 4 6 -0.006498246 0.021817933 -0.008063278 5 1 0.001586279 -0.011754618 0.007148654 6 1 0.002370368 -0.013975473 0.002993068 7 1 -0.004158060 -0.012281472 0.007322092 8 1 -0.004350789 -0.014013469 0.003212880 9 1 0.000471906 0.002423240 0.000228965 10 1 -0.000410938 0.002379567 0.000326803 11 6 0.007343215 0.000351141 0.004124467 12 1 0.001515116 0.005151303 -0.009417576 13 6 -0.006687295 -0.000525846 0.007267167 14 1 -0.001135485 0.005547096 -0.009397681 15 1 -0.009429135 0.015715309 -0.006952110 16 1 0.010064605 0.014914990 -0.007592089 ------------------------------------------------------------------- Cartesian Forces: Max 0.022637082 RMS 0.009903937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014601328 RMS 0.004842777 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07249 0.00284 0.00378 0.00628 0.01166 Eigenvalues --- 0.01719 0.01896 0.02117 0.02378 0.02778 Eigenvalues --- 0.02870 0.03292 0.03444 0.03595 0.03766 Eigenvalues --- 0.03956 0.04817 0.05421 0.06362 0.07109 Eigenvalues --- 0.08027 0.08882 0.11165 0.11328 0.11940 Eigenvalues --- 0.13623 0.16886 0.18808 0.30477 0.30514 Eigenvalues --- 0.31899 0.31986 0.32603 0.34529 0.35173 Eigenvalues --- 0.35669 0.35903 0.35925 0.39288 0.41134 Eigenvalues --- 0.76908 2.32855 Eigenvectors required to have negative eigenvalues: R8 R1 R6 R10 A14 1 -0.67055 -0.66958 0.10070 0.09892 -0.09245 A8 A15 A9 A19 D3 1 -0.08991 0.07489 0.07182 0.06654 0.06381 RFO step: Lambda0=1.228353043D-04 Lambda=-2.41738166D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06088409 RMS(Int)= 0.00365635 Iteration 2 RMS(Cart)= 0.00289594 RMS(Int)= 0.00209363 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00209362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00209362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40972 -0.00317 0.00000 0.01635 0.01640 4.42612 R2 2.53486 0.01458 0.00000 0.06334 0.06282 2.59769 R3 2.08106 -0.00018 0.00000 -0.00251 -0.00251 2.07855 R4 2.08060 0.00014 0.00000 -0.00544 -0.00544 2.07517 R5 2.08339 -0.00034 0.00000 -0.00475 -0.00475 2.07864 R6 2.56690 0.00051 0.00000 -0.00055 -0.00027 2.56663 R7 2.07431 -0.00005 0.00000 0.00010 0.00010 2.07442 R8 4.46243 -0.00500 0.00000 -0.01931 -0.01971 4.44272 R9 2.08321 -0.00027 0.00000 -0.00570 -0.00570 2.07751 R10 2.56481 0.00150 0.00000 0.00508 0.00540 2.57020 R11 2.07425 -0.00001 0.00000 0.00016 0.00016 2.07441 R12 2.08019 0.00000 0.00000 -0.00269 -0.00269 2.07750 R13 2.07955 0.00011 0.00000 -0.00468 -0.00468 2.07487 R14 2.08465 0.00017 0.00000 0.00174 0.00174 2.08638 R15 2.69411 -0.00271 0.00000 0.00518 0.00570 2.69981 R16 2.08424 0.00029 0.00000 0.00383 0.00383 2.08807 A1 1.94501 -0.00147 0.00000 -0.01331 -0.01330 1.93171 A2 1.59541 -0.00556 0.00000 -0.07009 -0.06934 1.52607 A3 1.63160 -0.00635 0.00000 -0.07518 -0.07382 1.55778 A4 2.10275 0.00279 0.00000 0.01572 0.01250 2.11525 A5 2.09284 0.00388 0.00000 0.03427 0.03019 2.12303 A6 1.95588 0.00018 0.00000 0.03434 0.02800 1.98388 A7 1.72854 -0.00205 0.00000 0.01988 0.01968 1.74822 A8 1.82810 -0.00322 0.00000 -0.02220 -0.02190 1.80620 A9 1.59423 -0.00799 0.00000 -0.13454 -0.13422 1.46001 A10 2.06626 0.00241 0.00000 0.01829 0.01717 2.08343 A11 1.97661 0.00087 0.00000 0.03290 0.03056 2.00716 A12 2.12727 0.00327 0.00000 0.01723 0.01020 2.13747 A13 1.73992 -0.00201 0.00000 0.01156 0.01187 1.75179 A14 1.84852 -0.00384 0.00000 -0.04023 -0.03968 1.80883 A15 1.55740 -0.00756 0.00000 -0.10982 -0.11061 1.44680 A16 2.06619 0.00264 0.00000 0.02283 0.02153 2.08772 A17 1.97614 0.00077 0.00000 0.03728 0.03487 2.01101 A18 2.12935 0.00318 0.00000 0.00920 0.00204 2.13139 A19 1.88107 0.00059 0.00000 0.03195 0.03149 1.91255 A20 2.09424 0.00326 0.00000 0.02251 0.02060 2.11484 A21 2.09209 0.00362 0.00000 0.03600 0.03328 2.12537 A22 1.63264 -0.00712 0.00000 -0.10089 -0.09975 1.53289 A23 1.67208 -0.00737 0.00000 -0.10478 -0.10330 1.56877 A24 1.96223 0.00024 0.00000 0.03130 0.02074 1.98298 A25 2.08397 0.00008 0.00000 -0.00667 -0.00639 2.07758 A26 2.15051 0.00246 0.00000 0.02605 0.02538 2.17589 A27 2.04749 -0.00258 0.00000 -0.02030 -0.02004 2.02745 A28 2.15299 0.00213 0.00000 0.03727 0.03625 2.18925 A29 2.08528 0.00009 0.00000 -0.01603 -0.01609 2.06919 A30 2.04447 -0.00226 0.00000 -0.02262 -0.02258 2.02189 D1 2.92907 0.00080 0.00000 -0.01000 -0.01069 2.91838 D2 0.78823 0.00016 0.00000 -0.03032 -0.02954 0.75870 D3 -1.36791 0.00002 0.00000 0.00059 -0.00135 -1.36926 D4 -1.19524 0.00076 0.00000 -0.03061 -0.03155 -1.22680 D5 2.94711 0.00012 0.00000 -0.05092 -0.05040 2.89671 D6 0.79097 -0.00002 0.00000 -0.02002 -0.02221 0.76875 D7 0.76313 0.00019 0.00000 -0.00533 -0.00493 0.75820 D8 -1.37770 -0.00044 0.00000 -0.02565 -0.02378 -1.40148 D9 2.74934 -0.00059 0.00000 0.00525 0.00441 2.75375 D10 0.00837 0.00007 0.00000 0.00160 0.00180 0.01017 D11 1.84217 -0.00686 0.00000 -0.09202 -0.09223 1.74994 D12 -1.87402 0.00709 0.00000 0.09287 0.09382 -1.78020 D13 -1.82733 0.00673 0.00000 0.09273 0.09316 -1.73417 D14 0.00647 -0.00021 0.00000 -0.00090 -0.00087 0.00560 D15 2.57347 0.01374 0.00000 0.18399 0.18518 2.75864 D16 1.88515 -0.00692 0.00000 -0.08528 -0.08623 1.79892 D17 -2.56423 -0.01386 0.00000 -0.17891 -0.18026 -2.74449 D18 0.00277 0.00009 0.00000 0.00598 0.00579 0.00855 D19 -0.95288 -0.00211 0.00000 0.03174 0.03085 -0.92203 D20 2.15613 -0.00375 0.00000 -0.02065 -0.02125 2.13488 D21 -2.85665 0.00142 0.00000 0.01352 0.01343 -2.84322 D22 0.25236 -0.00022 0.00000 -0.03887 -0.03867 0.21369 D23 0.81134 -0.01296 0.00000 -0.14367 -0.14472 0.66662 D24 -2.36284 -0.01460 0.00000 -0.19606 -0.19682 -2.55966 D25 -2.95009 -0.00053 0.00000 0.00077 0.00134 -2.94875 D26 1.18496 -0.00123 0.00000 0.00994 0.01265 1.19761 D27 -0.78702 0.00031 0.00000 0.00364 0.00126 -0.78576 D28 -0.79674 -0.00002 0.00000 0.01561 0.01486 -0.78188 D29 -2.94487 -0.00072 0.00000 0.02478 0.02617 -2.91870 D30 1.36633 0.00082 0.00000 0.01848 0.01478 1.38111 D31 1.35319 0.00016 0.00000 -0.01800 -0.01613 1.33706 D32 -0.79494 -0.00054 0.00000 -0.00883 -0.00482 -0.79975 D33 -2.76692 0.00101 0.00000 -0.01513 -0.01621 -2.78313 D34 -2.17643 0.00370 0.00000 0.03825 0.03828 -2.13815 D35 0.91068 0.00259 0.00000 0.01707 0.01752 0.92820 D36 -0.24488 -0.00009 0.00000 0.03670 0.03617 -0.20871 D37 2.84224 -0.00120 0.00000 0.01552 0.01541 2.85765 D38 2.37351 0.01446 0.00000 0.19845 0.19868 2.57219 D39 -0.82256 0.01335 0.00000 0.17728 0.17792 -0.64464 D40 0.04237 -0.00047 0.00000 -0.04154 -0.04200 0.00037 D41 -3.06736 0.00110 0.00000 0.00963 0.00877 -3.05858 D42 3.13055 -0.00149 0.00000 -0.06194 -0.06188 3.06867 D43 0.02083 0.00008 0.00000 -0.01077 -0.01111 0.00972 Item Value Threshold Converged? Maximum Force 0.014601 0.000450 NO RMS Force 0.004843 0.000300 NO Maximum Displacement 0.237712 0.001800 NO RMS Displacement 0.060712 0.001200 NO Predicted change in Energy=-1.609496D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741719 1.794299 -0.439779 2 6 0 1.485653 -0.252704 0.421763 3 6 0 -1.502709 -0.159351 0.413903 4 6 0 -0.631938 1.843190 -0.457149 5 1 0 1.319164 2.283753 0.358232 6 1 0 1.323008 1.605242 -1.352057 7 1 0 -1.192233 2.377433 0.323404 8 1 0 -1.204378 1.687612 -1.381086 9 1 0 -2.562417 -0.048733 0.142977 10 1 0 2.547958 -0.207358 0.140015 11 6 0 -0.752693 -1.122708 -0.185491 12 1 0 -1.258594 -1.902221 -0.781634 13 6 0 0.675419 -1.162395 -0.178813 14 1 0 1.137807 -1.965781 -0.780231 15 1 0 1.242348 0.205005 1.389402 16 1 0 -1.215356 0.292014 1.372396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.342203 0.000000 3 C 3.095638 2.989830 0.000000 4 C 1.374637 3.106357 2.350987 0.000000 5 H 1.099922 2.542709 3.732937 2.160032 0.000000 6 H 1.098131 2.573880 3.770554 2.163168 1.839967 7 H 2.159320 3.754780 2.557315 1.099368 2.513384 8 H 2.164424 3.775097 2.592731 1.097976 3.122318 9 H 3.828013 4.062781 1.099372 2.768803 4.533596 10 H 2.757769 1.099968 4.060199 3.830547 2.786249 11 C 3.287378 2.477066 1.360093 2.980760 4.023953 12 H 4.216916 3.420521 2.127557 3.811311 5.046435 13 C 2.968929 1.358200 2.470152 3.289407 3.546655 14 H 3.796182 2.121419 3.414890 4.212439 4.403127 15 H 2.474346 1.097735 2.935931 3.099411 2.321725 16 H 3.061206 2.914768 1.097730 2.468554 3.379252 6 7 8 9 10 6 H 0.000000 7 H 3.119277 0.000000 8 H 2.528894 1.838828 0.000000 9 H 4.479652 2.792175 2.679912 0.000000 10 H 2.648074 4.550143 4.470422 5.112836 0.000000 11 C 3.620928 3.564149 3.087290 2.129885 3.440656 12 H 4.392306 4.420515 3.639943 2.447504 4.267533 13 C 3.075010 4.033700 3.619618 3.439095 2.126064 14 H 3.621255 5.050803 4.381111 4.268377 2.434631 15 H 3.079411 3.432634 3.982486 4.011757 1.853545 16 H 3.948482 2.334501 3.086985 1.855304 3.991324 11 12 13 14 15 11 C 0.000000 12 H 1.104067 0.000000 13 C 1.428680 2.156651 0.000000 14 H 2.153714 2.397245 1.104959 0.000000 15 H 2.867629 3.925368 2.156500 3.070920 0.000000 16 H 2.154648 3.075124 2.845451 3.907535 2.459303 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 -1.628165 0.690940 -0.203763 2 6 0 0.476878 1.495339 0.434716 3 6 0 0.467173 -1.494467 0.441626 4 6 0 -1.640026 -0.683610 -0.213632 5 1 0 -2.046358 1.258231 0.640704 6 1 0 -1.553203 1.273065 -1.131881 7 1 0 -2.072638 -1.254932 0.620063 8 1 0 -1.567176 -1.255740 -1.147930 9 1 0 0.358283 -2.558068 0.185666 10 1 0 0.372128 2.554673 0.157646 11 6 0 1.340176 -0.720760 -0.257728 12 1 0 2.066056 -1.207560 -0.932331 13 6 0 1.340227 0.707919 -0.257603 14 1 0 2.062086 1.189664 -0.941547 15 1 0 0.131254 1.243862 1.445816 16 1 0 0.111985 -1.215362 1.442102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2330642 3.3351956 2.1268392 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0007800362 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000212 0.004519 -0.005543 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110301391907 A.U. after 12 cycles NFock= 11 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 -0.038368927 0.020337583 -0.007643010 2 6 0.000640683 -0.021680555 0.006622788 3 6 -0.000815146 -0.022713800 0.005216842 4 6 0.039900721 0.016615873 -0.006418855 5 1 -0.001455860 -0.006595959 0.003003035 6 1 -0.001289131 -0.008338515 0.002021957 7 1 0.000602602 -0.006918040 0.003527688 8 1 0.000799105 -0.008314029 0.002011467 9 1 0.000103829 0.000854066 0.001395358 10 1 -0.000002623 0.000733924 0.001647823 11 6 -0.001565530 0.006260779 0.008313480 12 1 0.001184119 0.004163437 -0.006475516 13 6 0.001291811 0.003249433 0.005164802 14 1 -0.001042958 0.004137251 -0.006494363 15 1 -0.005045877 0.009362947 -0.005975517 16 1 0.005063182 0.008845606 -0.005917979 ------------------------------------------------------------------- Cartesian Forces: Max 0.039900721 RMS 0.010935865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039043258 RMS 0.005234753 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07638 0.00124 0.00308 0.00558 0.01165 Eigenvalues --- 0.01775 0.01893 0.02097 0.02348 0.02758 Eigenvalues --- 0.02904 0.03202 0.03376 0.03649 0.03672 Eigenvalues --- 0.04055 0.04686 0.05365 0.06094 0.06935 Eigenvalues --- 0.07064 0.08638 0.11091 0.11272 0.11412 Eigenvalues --- 0.13410 0.16296 0.18734 0.30475 0.30511 Eigenvalues --- 0.31912 0.31962 0.32596 0.34519 0.35152 Eigenvalues --- 0.35657 0.35866 0.35893 0.39306 0.41006 Eigenvalues --- 0.76674 2.32401 Eigenvectors required to have negative eigenvalues: R1 R8 R6 R10 A9 1 -0.65756 -0.65734 0.10404 0.10236 0.09818 A15 D17 D15 A8 A14 1 0.09477 0.09063 -0.09019 -0.08652 -0.08392 RFO step: Lambda0=1.439269870D-03 Lambda=-8.40546347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06874535 RMS(Int)= 0.00175865 Iteration 2 RMS(Cart)= 0.00172524 RMS(Int)= 0.00081386 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00081386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42612 0.00474 0.00000 -0.13136 -0.13076 4.29536 R2 2.59769 -0.03904 0.00000 0.01263 0.01294 2.61062 R3 2.07855 -0.00152 0.00000 0.00195 0.00195 2.08051 R4 2.07517 -0.00093 0.00000 -0.00128 -0.00128 2.07389 R5 2.07864 -0.00039 0.00000 -0.00113 -0.00113 2.07751 R6 2.56663 -0.00887 0.00000 -0.00577 -0.00589 2.56074 R7 2.07442 -0.00025 0.00000 0.00293 0.00293 2.07735 R8 4.44272 0.00394 0.00000 -0.14020 -0.14058 4.30215 R9 2.07751 -0.00036 0.00000 -0.00235 -0.00235 2.07516 R10 2.57020 -0.01123 0.00000 -0.01585 -0.01607 2.55413 R11 2.07441 -0.00020 0.00000 0.00280 0.00280 2.07721 R12 2.07750 -0.00116 0.00000 0.00123 0.00123 2.07874 R13 2.07487 -0.00093 0.00000 -0.00069 -0.00069 2.07418 R14 2.08638 0.00001 0.00000 0.00055 0.00055 2.08693 R15 2.69981 -0.00626 0.00000 -0.00615 -0.00647 2.69334 R16 2.08807 0.00009 0.00000 0.00328 0.00328 2.09135 A1 1.93171 0.00109 0.00000 -0.01105 -0.01066 1.92105 A2 1.52607 -0.00293 0.00000 -0.01934 -0.01952 1.50655 A3 1.55778 -0.00404 0.00000 -0.04125 -0.04123 1.51655 A4 2.11525 -0.00083 0.00000 -0.00759 -0.00823 2.10702 A5 2.12303 0.00187 0.00000 0.01354 0.01235 2.13538 A6 1.98388 0.00110 0.00000 0.02163 0.02041 2.00429 A7 1.74822 -0.00051 0.00000 0.04257 0.04258 1.79080 A8 1.80620 -0.00172 0.00000 -0.03263 -0.03317 1.77303 A9 1.46001 -0.00490 0.00000 -0.06858 -0.06837 1.39164 A10 2.08343 0.00027 0.00000 0.00478 0.00504 2.08847 A11 2.00716 0.00008 0.00000 0.01420 0.01469 2.02185 A12 2.13747 0.00219 0.00000 0.00217 -0.00061 2.13686 A13 1.75179 -0.00047 0.00000 0.01407 0.01506 1.76685 A14 1.80883 -0.00189 0.00000 -0.06771 -0.06846 1.74038 A15 1.44680 -0.00476 0.00000 -0.02109 -0.02166 1.42513 A16 2.08772 0.00018 0.00000 0.01493 0.01438 2.10211 A17 2.01101 -0.00002 0.00000 0.01355 0.01309 2.02410 A18 2.13139 0.00234 0.00000 -0.00157 -0.00396 2.12743 A19 1.91255 0.00168 0.00000 0.03575 0.03516 1.94771 A20 2.11484 -0.00070 0.00000 0.00158 0.00145 2.11629 A21 2.12537 0.00165 0.00000 0.01619 0.01592 2.14129 A22 1.53289 -0.00347 0.00000 -0.04880 -0.04825 1.48464 A23 1.56877 -0.00416 0.00000 -0.07576 -0.07504 1.49373 A24 1.98298 0.00117 0.00000 0.01339 0.00976 1.99274 A25 2.07758 0.00104 0.00000 0.00835 0.00908 2.08666 A26 2.17589 -0.00073 0.00000 -0.00228 -0.00370 2.17220 A27 2.02745 -0.00040 0.00000 -0.00562 -0.00497 2.02248 A28 2.18925 -0.00245 0.00000 0.02197 0.02026 2.20951 A29 2.06919 0.00204 0.00000 -0.01288 -0.01266 2.05653 A30 2.02189 0.00032 0.00000 -0.01274 -0.01239 2.00951 D1 2.91838 0.00187 0.00000 0.00660 0.00669 2.92508 D2 0.75870 0.00242 0.00000 -0.00374 -0.00301 0.75569 D3 -1.36926 0.00125 0.00000 0.00925 0.00818 -1.36107 D4 -1.22680 -0.00006 0.00000 -0.01182 -0.01186 -1.23866 D5 2.89671 0.00049 0.00000 -0.02216 -0.02157 2.87514 D6 0.76875 -0.00068 0.00000 -0.00917 -0.01037 0.75838 D7 0.75820 0.00136 0.00000 0.01276 0.01293 0.77113 D8 -1.40148 0.00191 0.00000 0.00242 0.00322 -1.39826 D9 2.75375 0.00074 0.00000 0.01541 0.01442 2.76816 D10 0.01017 0.00008 0.00000 0.00666 0.00688 0.01705 D11 1.74994 -0.00348 0.00000 -0.02986 -0.02972 1.72023 D12 -1.78020 0.00337 0.00000 0.06991 0.07020 -1.71000 D13 -1.73417 0.00346 0.00000 0.04241 0.04239 -1.69178 D14 0.00560 -0.00010 0.00000 0.00589 0.00579 0.01139 D15 2.75864 0.00675 0.00000 0.10566 0.10571 2.86436 D16 1.79892 -0.00336 0.00000 -0.04719 -0.04729 1.75163 D17 -2.74449 -0.00692 0.00000 -0.08371 -0.08390 -2.82838 D18 0.00855 -0.00007 0.00000 0.01605 0.01603 0.02458 D19 -0.92203 -0.00128 0.00000 0.02555 0.02516 -0.89686 D20 2.13488 -0.00273 0.00000 -0.02913 -0.02969 2.10519 D21 -2.84322 0.00041 0.00000 -0.00689 -0.00682 -2.85004 D22 0.21369 -0.00104 0.00000 -0.06157 -0.06167 0.15202 D23 0.66662 -0.00777 0.00000 -0.07791 -0.07803 0.58859 D24 -2.55966 -0.00922 0.00000 -0.13259 -0.13289 -2.69255 D25 -2.94875 -0.00175 0.00000 -0.03439 -0.03449 -2.98325 D26 1.19761 0.00008 0.00000 -0.02317 -0.02224 1.17537 D27 -0.78576 -0.00133 0.00000 -0.04069 -0.04195 -0.82771 D28 -0.78188 -0.00248 0.00000 -0.03823 -0.03849 -0.82037 D29 -2.91870 -0.00065 0.00000 -0.02701 -0.02624 -2.94494 D30 1.38111 -0.00206 0.00000 -0.04453 -0.04595 1.33516 D31 1.33706 -0.00106 0.00000 -0.04439 -0.04372 1.29334 D32 -0.79975 0.00077 0.00000 -0.03317 -0.03147 -0.83122 D33 -2.78313 -0.00065 0.00000 -0.05069 -0.05118 -2.83431 D34 -2.13815 0.00269 0.00000 0.07091 0.07021 -2.06794 D35 0.92820 0.00110 0.00000 0.07816 0.07737 1.00557 D36 -0.20871 0.00087 0.00000 0.04819 0.04772 -0.16098 D37 2.85765 -0.00072 0.00000 0.05544 0.05488 2.91252 D38 2.57219 0.00904 0.00000 0.13927 0.13921 2.71140 D39 -0.64464 0.00746 0.00000 0.14651 0.14636 -0.49828 D40 0.00037 0.00003 0.00000 -0.09058 -0.09121 -0.09084 D41 -3.05858 0.00137 0.00000 -0.03715 -0.03756 -3.09615 D42 3.06867 -0.00146 0.00000 -0.08298 -0.08374 2.98493 D43 0.00972 -0.00012 0.00000 -0.02955 -0.03010 -0.02038 Item Value Threshold Converged? Maximum Force 0.039043 0.000450 NO RMS Force 0.005235 0.000300 NO Maximum Displacement 0.301896 0.001800 NO RMS Displacement 0.068946 0.001200 NO Predicted change in Energy=-4.318654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751026 1.745543 -0.439149 2 6 0 1.490249 -0.221001 0.428495 3 6 0 -1.508195 -0.137282 0.431137 4 6 0 -0.630207 1.769590 -0.449699 5 1 0 1.315911 2.233289 0.370241 6 1 0 1.340969 1.504351 -1.332568 7 1 0 -1.198138 2.282959 0.340205 8 1 0 -1.220456 1.527855 -1.342961 9 1 0 -2.572092 -0.015100 0.188073 10 1 0 2.559126 -0.209858 0.171612 11 6 0 -0.758307 -1.055031 -0.218628 12 1 0 -1.248840 -1.786064 -0.885390 13 6 0 0.665119 -1.111423 -0.173635 14 1 0 1.124398 -1.899591 -0.800239 15 1 0 1.213628 0.308561 1.351247 16 1 0 -1.171433 0.330499 1.367110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273006 0.000000 3 C 3.067003 2.999613 0.000000 4 C 1.381482 3.038093 2.276597 0.000000 5 H 1.100956 2.461164 3.687667 2.162104 0.000000 6 H 1.097453 2.469912 3.731400 2.176084 1.852441 7 H 2.166898 3.674920 2.441715 1.100019 2.514719 8 H 2.179680 3.680282 2.450081 1.097609 3.140996 9 H 3.812661 4.074654 1.098128 2.713446 4.494997 10 H 2.732371 1.099369 4.076239 3.804745 2.748455 11 C 3.189033 2.484025 1.351588 2.836951 3.932200 12 H 4.082994 3.417356 2.125792 3.635273 4.930493 13 C 2.870563 1.355083 2.457233 3.170854 3.450569 14 H 3.681955 2.112178 3.398906 4.082206 4.299697 15 H 2.341888 1.099285 2.907524 2.962725 2.162733 16 H 2.993455 2.875709 1.099214 2.380064 3.286524 6 7 8 9 10 6 H 0.000000 7 H 3.138704 0.000000 8 H 2.561554 1.844919 0.000000 9 H 4.464652 2.681784 2.559627 0.000000 10 H 2.585531 4.512161 4.427055 5.134939 0.000000 11 C 3.492600 3.412906 2.854647 2.129948 3.445572 12 H 4.211165 4.249894 3.345480 2.457566 4.254678 13 C 2.939756 3.906097 3.447971 3.436902 2.125859 14 H 3.452114 4.918182 4.188111 4.265220 2.420359 15 H 2.940917 3.276747 3.830170 3.973588 1.862972 16 H 3.870188 2.206207 2.963199 1.863172 3.954526 11 12 13 14 15 11 C 0.000000 12 H 1.104356 0.000000 13 C 1.425253 2.150576 0.000000 14 H 2.143859 2.377478 1.106697 0.000000 15 H 2.865732 3.931126 2.154642 3.084281 0.000000 16 H 2.145910 3.091858 2.797492 3.865429 2.385215 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 -1.612944 0.603148 -0.225820 2 6 0 0.352930 1.525306 0.446133 3 6 0 0.540154 -1.468389 0.466575 4 6 0 -1.513431 -0.774740 -0.229513 5 1 0 -2.069986 1.131800 0.624911 6 1 0 -1.512326 1.201609 -1.140217 7 1 0 -1.895742 -1.376818 0.607974 8 1 0 -1.306001 -1.351622 -1.139967 9 1 0 0.491592 -2.541761 0.239860 10 1 0 0.221099 2.585787 0.188038 11 6 0 1.320354 -0.647316 -0.270932 12 1 0 2.025512 -1.078496 -1.003353 13 6 0 1.252398 0.775893 -0.236207 14 1 0 1.932516 1.296242 -0.937244 15 1 0 -0.058969 1.213488 1.416461 16 1 0 0.135540 -1.163644 1.442120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2014520 3.5875868 2.2290964 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2529906904 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 0.000242 0.005467 -0.030459 Ang= 3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107473067543 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 -0.044812486 0.019279565 -0.007564097 2 6 -0.001689996 -0.018343194 0.010875227 3 6 -0.004066351 -0.014669703 0.009340295 4 6 0.043976477 0.017059985 -0.007298009 5 1 -0.001598556 -0.002044163 -0.000464316 6 1 -0.002152332 -0.003832623 0.001028275 7 1 0.002106198 -0.001984391 0.000875787 8 1 0.002897939 -0.002824180 0.000044613 9 1 -0.000474679 0.000440234 0.001813599 10 1 0.000050331 0.000545031 0.002337004 11 6 0.001724978 -0.004011832 0.005966349 12 1 0.000762170 0.003183164 -0.004129246 13 6 0.004205563 -0.002358880 -0.003750008 14 1 -0.000800040 0.002472865 -0.003983777 15 1 -0.001373511 0.003294159 -0.002722097 16 1 0.001244294 0.003793963 -0.002369598 ------------------------------------------------------------------- Cartesian Forces: Max 0.044812486 RMS 0.010933776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043404634 RMS 0.005464919 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06636 -0.00005 0.00283 0.00504 0.01162 Eigenvalues --- 0.01802 0.01947 0.02130 0.02324 0.02682 Eigenvalues --- 0.02895 0.03032 0.03265 0.03558 0.03624 Eigenvalues --- 0.04566 0.05322 0.05665 0.05750 0.06677 Eigenvalues --- 0.06973 0.08675 0.11003 0.11115 0.11292 Eigenvalues --- 0.13314 0.16003 0.18670 0.30473 0.30509 Eigenvalues --- 0.31920 0.31961 0.32593 0.34513 0.35142 Eigenvalues --- 0.35650 0.35842 0.35873 0.39359 0.40920 Eigenvalues --- 0.76422 2.32930 Eigenvectors required to have negative eigenvalues: R1 R8 D39 D15 D38 1 -0.56835 -0.56813 -0.18130 -0.18037 -0.17103 A9 D17 D24 D12 D40 1 0.15558 0.15079 0.14453 -0.11616 0.11482 RFO step: Lambda0=5.093170018D-03 Lambda=-2.87525979D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03800609 RMS(Int)= 0.00139071 Iteration 2 RMS(Cart)= 0.00151918 RMS(Int)= 0.00061617 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00061617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29536 0.01581 0.00000 -0.03339 -0.03299 4.26237 R2 2.61062 -0.04340 0.00000 -0.01399 -0.01315 2.59747 R3 2.08051 -0.00207 0.00000 -0.00303 -0.00303 2.07748 R4 2.07389 -0.00115 0.00000 0.00150 0.00150 2.07538 R5 2.07751 -0.00049 0.00000 -0.00464 -0.00464 2.07287 R6 2.56074 -0.00364 0.00000 0.02683 0.02640 2.58713 R7 2.07735 -0.00035 0.00000 -0.00271 -0.00271 2.07464 R8 4.30215 0.01503 0.00000 -0.14744 -0.14722 4.15492 R9 2.07516 0.00011 0.00000 0.00075 0.00075 2.07591 R10 2.55413 0.00059 0.00000 0.03324 0.03270 2.58683 R11 2.07721 -0.00002 0.00000 -0.00087 -0.00087 2.07635 R12 2.07874 -0.00138 0.00000 0.00329 0.00329 2.08203 R13 2.07418 -0.00097 0.00000 0.00023 0.00023 2.07441 R14 2.08693 0.00005 0.00000 0.00132 0.00132 2.08825 R15 2.69334 -0.00483 0.00000 -0.01422 -0.01507 2.67827 R16 2.09135 0.00016 0.00000 -0.00465 -0.00465 2.08670 A1 1.92105 0.00252 0.00000 -0.01029 -0.01044 1.91061 A2 1.50655 -0.00071 0.00000 0.04125 0.04138 1.54793 A3 1.51655 -0.00310 0.00000 0.00825 0.00813 1.52469 A4 2.10702 -0.00212 0.00000 0.00436 0.00388 2.11091 A5 2.13538 0.00152 0.00000 -0.01434 -0.01414 2.12125 A6 2.00429 0.00098 0.00000 -0.00071 -0.00125 2.00304 A7 1.79080 -0.00059 0.00000 -0.04236 -0.04143 1.74937 A8 1.77303 0.00017 0.00000 -0.03019 -0.03203 1.74100 A9 1.39164 -0.00158 0.00000 0.07663 0.07696 1.46860 A10 2.08847 -0.00112 0.00000 0.00558 0.00415 2.09262 A11 2.02185 -0.00055 0.00000 0.00231 0.00327 2.02512 A12 2.13686 0.00233 0.00000 -0.00818 -0.00758 2.12928 A13 1.76685 -0.00017 0.00000 -0.00565 -0.00436 1.76249 A14 1.74038 -0.00078 0.00000 0.00525 0.00381 1.74418 A15 1.42513 -0.00147 0.00000 0.03627 0.03582 1.46095 A16 2.10211 -0.00066 0.00000 -0.01127 -0.01143 2.09068 A17 2.02410 -0.00063 0.00000 -0.00932 -0.00946 2.01464 A18 2.12743 0.00197 0.00000 0.01195 0.01175 2.13918 A19 1.94771 0.00041 0.00000 0.02800 0.02764 1.97535 A20 2.11629 -0.00175 0.00000 -0.01345 -0.01385 2.10244 A21 2.14129 0.00035 0.00000 0.00519 0.00470 2.14599 A22 1.48464 -0.00079 0.00000 -0.00392 -0.00361 1.48103 A23 1.49373 -0.00041 0.00000 0.01728 0.01718 1.51091 A24 1.99274 0.00171 0.00000 -0.00371 -0.00390 1.98884 A25 2.08666 0.00068 0.00000 -0.03354 -0.03315 2.05351 A26 2.17220 -0.00090 0.00000 0.02464 0.02291 2.19511 A27 2.02248 0.00009 0.00000 0.00605 0.00624 2.02872 A28 2.20951 -0.00578 0.00000 -0.03442 -0.03591 2.17360 A29 2.05653 0.00364 0.00000 0.01989 0.02012 2.07665 A30 2.00951 0.00203 0.00000 0.02024 0.02044 2.02994 D1 2.92508 0.00254 0.00000 0.01097 0.01207 2.93715 D2 0.75569 0.00394 0.00000 0.03420 0.03432 0.79001 D3 -1.36107 0.00177 0.00000 0.03000 0.03008 -1.33100 D4 -1.23866 0.00035 0.00000 0.03018 0.03085 -1.20780 D5 2.87514 0.00175 0.00000 0.05341 0.05310 2.92824 D6 0.75838 -0.00042 0.00000 0.04921 0.04886 0.80724 D7 0.77113 0.00170 0.00000 0.02495 0.02589 0.79701 D8 -1.39826 0.00310 0.00000 0.04818 0.04813 -1.35013 D9 2.76816 0.00093 0.00000 0.04397 0.04389 2.81205 D10 0.01705 0.00111 0.00000 0.00688 0.00716 0.02421 D11 1.72023 -0.00045 0.00000 0.01408 0.01392 1.73414 D12 -1.71000 0.00117 0.00000 -0.03795 -0.03795 -1.74795 D13 -1.69178 0.00131 0.00000 -0.03987 -0.03954 -1.73132 D14 0.01139 -0.00024 0.00000 -0.03266 -0.03278 -0.02139 D15 2.86436 0.00137 0.00000 -0.08469 -0.08465 2.77971 D16 1.75163 -0.00035 0.00000 0.00336 0.00367 1.75530 D17 -2.82838 -0.00191 0.00000 0.01056 0.01043 -2.81796 D18 0.02458 -0.00029 0.00000 -0.04147 -0.04144 -0.01686 D19 -0.89686 -0.00137 0.00000 -0.08281 -0.08159 -0.97845 D20 2.10519 -0.00216 0.00000 -0.02887 -0.02839 2.07680 D21 -2.85004 -0.00025 0.00000 -0.01195 -0.01095 -2.86099 D22 0.15202 -0.00105 0.00000 0.04198 0.04225 0.19426 D23 0.58859 -0.00280 0.00000 -0.01124 -0.01092 0.57767 D24 -2.69255 -0.00359 0.00000 0.04269 0.04228 -2.65027 D25 -2.98325 -0.00196 0.00000 0.01853 0.01805 -2.96519 D26 1.17537 0.00020 0.00000 0.03072 0.03063 1.20600 D27 -0.82771 -0.00168 0.00000 0.03624 0.03636 -0.79135 D28 -0.82037 -0.00300 0.00000 0.00635 0.00564 -0.81473 D29 -2.94494 -0.00084 0.00000 0.01855 0.01822 -2.92672 D30 1.33516 -0.00272 0.00000 0.02407 0.02395 1.35911 D31 1.29334 -0.00111 0.00000 0.02219 0.02187 1.31521 D32 -0.83122 0.00105 0.00000 0.03439 0.03444 -0.79678 D33 -2.83431 -0.00083 0.00000 0.03991 0.04018 -2.79413 D34 -2.06794 0.00264 0.00000 -0.01171 -0.01277 -2.08071 D35 1.00557 0.00029 0.00000 -0.06411 -0.06539 0.94018 D36 -0.16098 0.00165 0.00000 -0.01940 -0.01990 -0.18088 D37 2.91252 -0.00070 0.00000 -0.07180 -0.07252 2.84000 D38 2.71140 0.00460 0.00000 -0.05946 -0.05952 2.65188 D39 -0.49828 0.00225 0.00000 -0.11186 -0.11214 -0.61042 D40 -0.09084 0.00159 0.00000 0.13017 0.13022 0.03938 D41 -3.09615 0.00223 0.00000 0.07737 0.07818 -3.01797 D42 2.98493 -0.00066 0.00000 0.07807 0.07686 3.06179 D43 -0.02038 -0.00002 0.00000 0.02527 0.02482 0.00444 Item Value Threshold Converged? Maximum Force 0.043405 0.000450 NO RMS Force 0.005465 0.000300 NO Maximum Displacement 0.139520 0.001800 NO RMS Displacement 0.038100 0.001200 NO Predicted change in Energy= 1.186182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748521 1.719283 -0.434899 2 6 0 1.491918 -0.219948 0.445012 3 6 0 -1.499575 -0.098266 0.428354 4 6 0 -0.625977 1.721571 -0.442997 5 1 0 1.310173 2.257747 0.341750 6 1 0 1.327890 1.474049 -1.335085 7 1 0 -1.188285 2.249028 0.344070 8 1 0 -1.218240 1.497209 -1.339599 9 1 0 -2.556123 0.024610 0.153821 10 1 0 2.555081 -0.158290 0.182134 11 6 0 -0.740012 -1.048643 -0.199106 12 1 0 -1.262189 -1.780885 -0.841213 13 6 0 0.676239 -1.100891 -0.212946 14 1 0 1.131381 -1.865298 -0.867056 15 1 0 1.205144 0.234730 1.402249 16 1 0 -1.203189 0.361291 1.381363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255548 0.000000 3 C 3.017056 2.994013 0.000000 4 C 1.374524 3.007247 2.198689 0.000000 5 H 1.099355 2.486497 3.667831 2.156847 0.000000 6 H 1.098245 2.462778 3.684623 2.162102 1.851019 7 H 2.153751 3.645479 2.369345 1.101760 2.498475 8 H 2.176223 3.671296 2.397988 1.097729 3.130212 9 H 3.760209 4.065862 1.098526 2.638433 4.468832 10 H 2.677624 1.096915 4.062569 3.747505 2.722593 11 C 3.151625 2.466401 1.368890 2.783267 3.927850 12 H 4.056996 3.417016 2.121169 3.581974 4.932240 13 C 2.829817 1.369051 2.480058 3.116886 3.462659 14 H 3.630780 2.135108 3.423802 4.016686 4.300312 15 H 2.405725 1.097850 2.893936 2.994767 2.286545 16 H 2.992009 2.911734 1.098756 2.347727 3.315770 6 7 8 9 10 6 H 0.000000 7 H 3.122706 0.000000 8 H 2.546238 1.844145 0.000000 9 H 4.404913 2.618245 2.487726 0.000000 10 H 2.544107 4.453560 4.392527 5.114553 0.000000 11 C 3.454076 3.372036 2.830334 2.138853 3.434488 12 H 4.188915 4.201256 3.316054 2.433962 4.272189 13 C 2.883428 3.874103 3.407127 3.442300 2.138839 14 H 3.377707 4.875998 4.129221 4.267509 2.457966 15 H 3.007320 3.302369 3.870965 3.968608 1.861579 16 H 3.876039 2.154007 2.948587 1.857591 3.979034 11 12 13 14 15 11 C 0.000000 12 H 1.105055 0.000000 13 C 1.417281 2.148165 0.000000 14 H 2.148300 2.395197 1.104235 0.000000 15 H 2.827546 3.896608 2.161592 3.092783 0.000000 16 H 2.168025 3.087433 2.865667 3.932341 2.411747 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 -1.552903 0.682238 -0.229259 2 6 0 0.429492 1.499976 0.469963 3 6 0 0.418514 -1.494010 0.463623 4 6 0 -1.504628 -0.691413 -0.237514 5 1 0 -2.038763 1.225898 0.593513 6 1 0 -1.412705 1.267514 -1.147920 7 1 0 -1.936641 -1.270489 0.594298 8 1 0 -1.341152 -1.277717 -1.151042 9 1 0 0.310589 -2.555248 0.201160 10 1 0 0.304452 2.559286 0.214130 11 6 0 1.278601 -0.701592 -0.247843 12 1 0 1.968108 -1.198179 -0.954334 13 6 0 1.276480 0.715572 -0.265987 14 1 0 1.960430 1.196782 -0.987085 15 1 0 0.075164 1.199480 1.464664 16 1 0 0.037183 -1.211947 1.454728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2019905 3.6865718 2.2770499 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6571704635 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 -0.001487 0.002584 0.026482 Ang= -3.05 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) = 0.111158778393 A.U. after 13 cycles NFock= 12 Conv=0.93D-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 -0.026908466 0.012034080 -0.007793824 2 6 -0.007643839 -0.018171578 -0.000421784 3 6 0.005884327 -0.022603472 0.004805314 4 6 0.025826936 0.019177704 -0.005292273 5 1 -0.000773318 -0.003435338 0.001532069 6 1 -0.001031659 -0.002935368 0.000902196 7 1 0.001614704 0.000440904 -0.000166364 8 1 0.003024613 -0.002619293 -0.001078822 9 1 -0.000768336 -0.001037686 0.002079930 10 1 0.001214755 -0.000474195 0.002069415 11 6 -0.006615675 0.003110763 0.005186425 12 1 0.001421957 0.002383438 -0.004313790 13 6 0.004800129 0.004443931 0.010701593 14 1 -0.000477273 0.003555234 -0.004089897 15 1 -0.002063426 0.004390989 -0.002632720 16 1 0.002494572 0.001739887 -0.001487469 ------------------------------------------------------------------- Cartesian Forces: Max 0.026908466 RMS 0.008344924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026671813 RMS 0.004341739 Search for a saddle point. Step number 10 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02809 -0.00032 0.00329 0.00734 0.01370 Eigenvalues --- 0.01597 0.02038 0.02098 0.02169 0.02462 Eigenvalues --- 0.02816 0.02955 0.03308 0.03536 0.03863 Eigenvalues --- 0.04626 0.05234 0.05381 0.06541 0.06660 Eigenvalues --- 0.06994 0.09389 0.11127 0.11231 0.11433 Eigenvalues --- 0.13409 0.16267 0.18789 0.30474 0.30512 Eigenvalues --- 0.31940 0.32128 0.32596 0.34518 0.35148 Eigenvalues --- 0.35676 0.35849 0.35895 0.39778 0.40937 Eigenvalues --- 0.76644 2.34335 Eigenvectors required to have negative eigenvalues: R1 R8 D17 A1 D38 1 -0.67223 -0.24353 0.22677 0.21703 -0.19455 A22 A23 D24 A19 D12 1 0.18545 0.18140 0.15949 -0.15536 -0.14741 RFO step: Lambda0=4.094935117D-03 Lambda=-7.07416337D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.07012440 RMS(Int)= 0.00302100 Iteration 2 RMS(Cart)= 0.00342520 RMS(Int)= 0.00158063 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00158062 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26237 0.00843 0.00000 -0.17262 -0.17198 4.09039 R2 2.59747 -0.02667 0.00000 0.00168 0.00374 2.60122 R3 2.07748 -0.00100 0.00000 0.00222 0.00222 2.07970 R4 2.07538 -0.00063 0.00000 0.00368 0.00368 2.07906 R5 2.07287 0.00065 0.00000 0.00309 0.00309 2.07596 R6 2.58713 -0.01339 0.00000 -0.01781 -0.01898 2.56815 R7 2.07464 0.00006 0.00000 0.00201 0.00201 2.07665 R8 4.15492 0.01742 0.00000 0.06481 0.06568 4.22060 R9 2.07591 0.00010 0.00000 0.00287 0.00287 2.07878 R10 2.58683 -0.01177 0.00000 0.00106 -0.00014 2.58669 R11 2.07635 0.00011 0.00000 0.00037 0.00037 2.07672 R12 2.08203 -0.00073 0.00000 0.00418 0.00418 2.08621 R13 2.07441 -0.00022 0.00000 -0.00158 -0.00158 2.07283 R14 2.08825 0.00026 0.00000 -0.00003 -0.00003 2.08822 R15 2.67827 -0.00626 0.00000 -0.00311 -0.00519 2.67308 R16 2.08670 -0.00024 0.00000 0.00078 0.00078 2.08748 A1 1.91061 0.00090 0.00000 0.11494 0.11536 2.02597 A2 1.54793 -0.00186 0.00000 -0.06485 -0.06522 1.48271 A3 1.52469 -0.00134 0.00000 -0.07260 -0.07330 1.45139 A4 2.11091 -0.00115 0.00000 0.00451 0.00467 2.11557 A5 2.12125 0.00126 0.00000 0.00647 0.00964 2.13089 A6 2.00304 0.00066 0.00000 -0.00709 -0.01066 1.99238 A7 1.74937 -0.00116 0.00000 0.00829 0.01029 1.75966 A8 1.74100 0.00207 0.00000 -0.03005 -0.03116 1.70983 A9 1.46860 -0.00256 0.00000 0.01396 0.01294 1.48154 A10 2.09262 -0.00091 0.00000 0.00054 -0.00079 2.09183 A11 2.02512 -0.00020 0.00000 -0.00394 -0.00400 2.02112 A12 2.12928 0.00158 0.00000 0.00623 0.00770 2.13698 A13 1.76249 -0.00124 0.00000 -0.02494 -0.02332 1.73917 A14 1.74418 0.00252 0.00000 0.00423 0.00303 1.74721 A15 1.46095 -0.00108 0.00000 0.03969 0.03858 1.49953 A16 2.09068 -0.00128 0.00000 -0.01691 -0.01831 2.07236 A17 2.01464 0.00027 0.00000 0.00239 0.00272 2.01736 A18 2.13918 0.00096 0.00000 0.00984 0.01086 2.15004 A19 1.97535 -0.00438 0.00000 -0.11624 -0.11496 1.86038 A20 2.10244 -0.00146 0.00000 -0.03123 -0.03085 2.07159 A21 2.14599 -0.00003 0.00000 -0.00803 -0.00477 2.14122 A22 1.48103 0.00280 0.00000 0.07506 0.07246 1.55349 A23 1.51091 0.00151 0.00000 0.07605 0.07470 1.58561 A24 1.98884 0.00178 0.00000 0.03418 0.03007 2.01890 A25 2.05351 0.00311 0.00000 0.00672 0.00632 2.05983 A26 2.19511 -0.00377 0.00000 -0.00929 -0.00857 2.18654 A27 2.02872 0.00059 0.00000 0.00111 0.00053 2.02926 A28 2.17360 -0.00096 0.00000 -0.00216 -0.00147 2.17213 A29 2.07665 0.00053 0.00000 -0.01057 -0.01112 2.06553 A30 2.02994 0.00033 0.00000 0.01027 0.00947 2.03942 D1 2.93715 0.00196 0.00000 0.06761 0.06902 3.00617 D2 0.79001 0.00262 0.00000 0.07419 0.07674 0.86675 D3 -1.33100 0.00140 0.00000 0.06549 0.06684 -1.26416 D4 -1.20780 0.00014 0.00000 0.06902 0.06726 -1.14054 D5 2.92824 0.00080 0.00000 0.07560 0.07498 3.00323 D6 0.80724 -0.00042 0.00000 0.06690 0.06508 0.87231 D7 0.79701 0.00097 0.00000 0.06928 0.07148 0.86849 D8 -1.35013 0.00163 0.00000 0.07586 0.07920 -1.27093 D9 2.81205 0.00041 0.00000 0.06716 0.06929 2.88134 D10 0.02421 -0.00100 0.00000 -0.07331 -0.07348 -0.04927 D11 1.73414 -0.00106 0.00000 -0.07012 -0.06963 1.66451 D12 -1.74795 0.00030 0.00000 -0.08211 -0.08321 -1.83115 D13 -1.73132 0.00129 0.00000 -0.07157 -0.07181 -1.80313 D14 -0.02139 0.00122 0.00000 -0.06837 -0.06796 -0.08935 D15 2.77971 0.00258 0.00000 -0.08036 -0.08154 2.69817 D16 1.75530 -0.00150 0.00000 -0.08375 -0.08282 1.67248 D17 -2.81796 -0.00156 0.00000 -0.08056 -0.07897 -2.89693 D18 -0.01686 -0.00020 0.00000 -0.09255 -0.09255 -0.10941 D19 -0.97845 -0.00155 0.00000 -0.00738 -0.00426 -0.98271 D20 2.07680 -0.00286 0.00000 -0.04226 -0.04049 2.03631 D21 -2.86099 -0.00118 0.00000 0.00221 0.00395 -2.85704 D22 0.19426 -0.00250 0.00000 -0.03267 -0.03228 0.16198 D23 0.57767 -0.00305 0.00000 -0.00845 -0.00728 0.57038 D24 -2.65027 -0.00437 0.00000 -0.04333 -0.04351 -2.69378 D25 -2.96519 -0.00115 0.00000 0.06965 0.06788 -2.89731 D26 1.20600 -0.00012 0.00000 0.08822 0.09021 1.29621 D27 -0.79135 -0.00143 0.00000 0.07132 0.06882 -0.72253 D28 -0.81473 -0.00206 0.00000 0.04458 0.04175 -0.77299 D29 -2.92672 -0.00103 0.00000 0.06315 0.06407 -2.86265 D30 1.35911 -0.00234 0.00000 0.04625 0.04268 1.40179 D31 1.31521 -0.00129 0.00000 0.05995 0.05864 1.37385 D32 -0.79678 -0.00026 0.00000 0.07852 0.08097 -0.71581 D33 -2.79413 -0.00157 0.00000 0.06162 0.05958 -2.73455 D34 -2.08071 0.00288 0.00000 0.04585 0.04461 -2.03610 D35 0.94018 0.00231 0.00000 0.03098 0.02821 0.96839 D36 -0.18088 0.00257 0.00000 0.01196 0.01178 -0.16910 D37 2.84000 0.00200 0.00000 -0.00292 -0.00462 2.83539 D38 2.65188 0.00243 0.00000 -0.00597 -0.00577 2.64611 D39 -0.61042 0.00185 0.00000 -0.02084 -0.02216 -0.63258 D40 0.03938 -0.00096 0.00000 -0.02075 -0.02075 0.01863 D41 -3.01797 0.00031 0.00000 0.01421 0.01590 -3.00206 D42 3.06179 -0.00136 0.00000 -0.03508 -0.03652 3.02527 D43 0.00444 -0.00009 0.00000 -0.00012 0.00013 0.00457 Item Value Threshold Converged? Maximum Force 0.026672 0.000450 NO RMS Force 0.004342 0.000300 NO Maximum Displacement 0.382267 0.001800 NO RMS Displacement 0.070214 0.001200 NO Predicted change in Energy=-1.505602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711566 1.626494 -0.439880 2 6 0 1.484171 -0.185869 0.456591 3 6 0 -1.488916 -0.113250 0.437626 4 6 0 -0.658235 1.762024 -0.446454 5 1 0 1.332374 2.144735 0.306574 6 1 0 1.268051 1.271762 -1.320171 7 1 0 -1.138085 2.334912 0.366135 8 1 0 -1.262880 1.622775 -1.350994 9 1 0 -2.543094 -0.004957 0.142540 10 1 0 2.549575 -0.104179 0.201532 11 6 0 -0.717859 -1.043894 -0.205049 12 1 0 -1.222173 -1.759911 -0.878918 13 6 0 0.696358 -1.073890 -0.204971 14 1 0 1.179944 -1.803848 -0.878432 15 1 0 1.183606 0.273803 1.408421 16 1 0 -1.221646 0.320588 1.411303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.164541 0.000000 3 C 2.939192 2.974034 0.000000 4 C 1.376505 3.033098 2.233446 0.000000 5 H 1.100531 2.340355 3.615985 2.162415 0.000000 6 H 1.100191 2.308307 3.550912 2.171248 1.847300 7 H 2.138394 3.638509 2.474205 1.103973 2.478484 8 H 2.174530 3.752979 2.502806 1.096896 3.123350 9 H 3.686959 4.043541 1.100043 2.649874 4.434788 10 H 2.604787 1.098551 4.045397 3.767313 2.559341 11 C 3.037989 2.454162 1.368817 2.816915 3.825254 12 H 3.924263 3.403746 2.125072 3.592921 4.814287 13 C 2.710625 1.359005 2.472081 3.152085 3.320503 14 H 3.489835 2.119598 3.422418 4.034966 4.125382 15 H 2.338549 1.098917 2.869605 3.007946 2.176370 16 H 2.978184 2.913660 1.098952 2.417939 3.327304 6 7 8 9 10 6 H 0.000000 7 H 3.124645 0.000000 8 H 2.555343 1.863128 0.000000 9 H 4.277191 2.738437 2.553254 0.000000 10 H 2.418904 4.424375 4.464026 5.093978 0.000000 11 C 3.248015 3.452416 2.953196 2.128777 3.424105 12 H 3.948032 4.280748 3.415711 2.422410 4.258509 13 C 2.659433 3.912962 3.524767 3.428911 2.130727 14 H 3.108419 4.904237 4.234673 4.259038 2.435381 15 H 2.906590 3.274871 3.926754 3.945689 1.861538 16 H 3.816316 2.270872 3.054124 1.860636 3.983225 11 12 13 14 15 11 C 0.000000 12 H 1.105039 0.000000 13 C 1.414535 2.146064 0.000000 14 H 2.152354 2.402519 1.104646 0.000000 15 H 2.820493 3.893031 2.157944 3.089715 0.000000 16 H 2.174444 3.094122 2.869782 3.940018 2.405708 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 -1.191273 1.066435 -0.243363 2 6 0 0.835955 1.301605 0.477941 3 6 0 -0.039099 -1.540778 0.473426 4 6 0 -1.692079 -0.215699 -0.233754 5 1 0 -1.452542 1.786709 0.546646 6 1 0 -0.780590 1.526713 -1.154354 7 1 0 -2.297281 -0.541885 0.630012 8 1 0 -1.804027 -0.814714 -1.145801 9 1 0 -0.454615 -2.519800 0.192435 10 1 0 1.022562 2.355159 0.228909 11 6 0 1.003129 -1.034477 -0.255327 12 1 0 1.492033 -1.697528 -0.991838 13 6 0 1.414199 0.318996 -0.261659 14 1 0 2.183567 0.603294 -1.001585 15 1 0 0.400354 1.114355 1.469307 16 1 0 -0.294453 -1.188794 1.482682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2312427 3.7643915 2.3252405 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 141.1654613514 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988372 0.001327 0.000283 0.152047 Ang= 17.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113531542198 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 -0.020660409 0.020568377 -0.013327042 2 6 0.002525169 -0.013096379 0.011739729 3 6 0.002513559 -0.015119114 0.000668625 4 6 0.027093777 0.009651079 0.002187213 5 1 -0.002320244 0.000567601 0.001044407 6 1 -0.003203761 0.003242152 -0.002847058 7 1 -0.000969828 -0.002539105 -0.002663208 8 1 0.000923078 -0.005352664 0.001857006 9 1 -0.000419503 -0.000135550 0.003065888 10 1 0.001426747 -0.000921518 0.002825861 11 6 -0.005139993 0.001897628 0.004046997 12 1 0.001099208 0.002348020 -0.003402881 13 6 -0.003211467 -0.007238464 0.001993014 14 1 -0.001655167 0.001782086 -0.003429973 15 1 -0.001251797 0.001077901 -0.000063689 16 1 0.003250631 0.003267950 -0.003694889 ------------------------------------------------------------------- Cartesian Forces: Max 0.027093777 RMS 0.007501184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023131924 RMS 0.004287986 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02382 -0.00721 0.00428 0.00892 0.01446 Eigenvalues --- 0.01675 0.02089 0.02152 0.02391 0.02713 Eigenvalues --- 0.02922 0.03167 0.03344 0.03540 0.04623 Eigenvalues --- 0.05011 0.05373 0.06266 0.06562 0.06939 Eigenvalues --- 0.07533 0.09358 0.11074 0.11255 0.11382 Eigenvalues --- 0.13417 0.16267 0.18771 0.30474 0.30514 Eigenvalues --- 0.31967 0.32218 0.32600 0.34514 0.35161 Eigenvalues --- 0.35678 0.35879 0.35918 0.39958 0.41293 Eigenvalues --- 0.76593 2.34259 Eigenvectors required to have negative eigenvalues: R1 D17 D16 R8 D14 1 0.44695 -0.34757 -0.22245 0.20815 -0.19859 D24 D11 D18 D38 D26 1 -0.19719 -0.17413 -0.17171 0.16862 0.15598 RFO step: Lambda0=6.390323211D-03 Lambda=-1.46196969D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09386386 RMS(Int)= 0.00715230 Iteration 2 RMS(Cart)= 0.00695785 RMS(Int)= 0.00081127 Iteration 3 RMS(Cart)= 0.00005873 RMS(Int)= 0.00080872 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09039 0.02215 0.00000 0.16828 0.16787 4.25826 R2 2.60122 -0.02313 0.00000 -0.00594 -0.00588 2.59534 R3 2.07970 -0.00033 0.00000 0.00415 0.00415 2.08385 R4 2.07906 -0.00039 0.00000 -0.01121 -0.01121 2.06785 R5 2.07596 0.00066 0.00000 -0.00114 -0.00114 2.07482 R6 2.56815 0.00468 0.00000 -0.00479 -0.00572 2.56243 R7 2.07665 0.00074 0.00000 -0.00484 -0.00484 2.07181 R8 4.22060 0.00828 0.00000 0.15172 0.15212 4.37272 R9 2.07878 -0.00043 0.00000 -0.00525 -0.00525 2.07353 R10 2.58669 -0.00952 0.00000 -0.01438 -0.01350 2.57319 R11 2.07672 -0.00119 0.00000 0.00016 0.00016 2.07688 R12 2.08621 -0.00286 0.00000 -0.01178 -0.01178 2.07443 R13 2.07283 -0.00136 0.00000 0.00725 0.00725 2.08008 R14 2.08822 0.00005 0.00000 0.00058 0.00058 2.08880 R15 2.67308 -0.00566 0.00000 0.01860 0.01858 2.69166 R16 2.08748 0.00019 0.00000 0.00100 0.00100 2.08848 A1 2.02597 -0.00860 0.00000 -0.01337 -0.01594 2.01002 A2 1.48271 0.00377 0.00000 -0.03341 -0.03388 1.44882 A3 1.45139 0.00656 0.00000 0.00045 0.00247 1.45386 A4 2.11557 -0.00168 0.00000 -0.01826 -0.01891 2.09666 A5 2.13089 -0.00076 0.00000 0.04994 0.04986 2.18075 A6 1.99238 0.00233 0.00000 -0.01866 -0.01888 1.97350 A7 1.75966 -0.00075 0.00000 -0.01694 -0.01535 1.74432 A8 1.70983 0.00242 0.00000 0.04643 0.04424 1.75407 A9 1.48154 -0.00047 0.00000 -0.04591 -0.04602 1.43552 A10 2.09183 -0.00054 0.00000 -0.00996 -0.00946 2.08236 A11 2.02112 -0.00031 0.00000 -0.00680 -0.00754 2.01358 A12 2.13698 0.00050 0.00000 0.02090 0.02116 2.15815 A13 1.73917 -0.00068 0.00000 0.01660 0.01710 1.75628 A14 1.74721 0.00349 0.00000 0.00306 0.00171 1.74892 A15 1.49953 -0.00408 0.00000 -0.07358 -0.07462 1.42491 A16 2.07236 -0.00101 0.00000 0.03623 0.03516 2.10752 A17 2.01736 0.00008 0.00000 0.00583 0.00569 2.02305 A18 2.15004 0.00131 0.00000 -0.02666 -0.02681 2.12323 A19 1.86038 0.00595 0.00000 0.00359 0.00107 1.86146 A20 2.07159 -0.00029 0.00000 0.05625 0.05550 2.12708 A21 2.14122 0.00080 0.00000 -0.05007 -0.04950 2.09172 A22 1.55349 -0.00270 0.00000 0.00022 0.00139 1.55488 A23 1.58561 -0.00505 0.00000 -0.03331 -0.03428 1.55133 A24 2.01890 -0.00003 0.00000 0.00471 0.00451 2.02341 A25 2.05983 0.00244 0.00000 0.00110 0.00035 2.06018 A26 2.18654 -0.00337 0.00000 0.01435 0.01507 2.20161 A27 2.02926 0.00084 0.00000 -0.01059 -0.01141 2.01785 A28 2.17213 -0.00232 0.00000 0.00970 0.00854 2.18066 A29 2.06553 0.00274 0.00000 0.01125 0.01158 2.07711 A30 2.03942 -0.00053 0.00000 -0.01726 -0.01703 2.02238 D1 3.00617 0.00195 0.00000 -0.13865 -0.13890 2.86727 D2 0.86675 0.00197 0.00000 -0.13791 -0.13830 0.72846 D3 -1.26416 0.00155 0.00000 -0.15318 -0.15286 -1.41702 D4 -1.14054 0.00024 0.00000 -0.17957 -0.17964 -1.32018 D5 3.00323 0.00026 0.00000 -0.17884 -0.17903 2.82419 D6 0.87231 -0.00015 0.00000 -0.19411 -0.19360 0.67872 D7 0.86849 0.00095 0.00000 -0.19285 -0.19328 0.67521 D8 -1.27093 0.00097 0.00000 -0.19211 -0.19267 -1.46360 D9 2.88134 0.00056 0.00000 -0.20739 -0.20723 2.67411 D10 -0.04927 -0.00176 0.00000 0.12497 0.12366 0.07439 D11 1.66451 -0.00157 0.00000 0.14873 0.14789 1.81240 D12 -1.83115 0.00000 0.00000 0.18675 0.18598 -1.64517 D13 -1.80313 0.00037 0.00000 0.18961 0.18920 -1.61393 D14 -0.08935 0.00056 0.00000 0.21338 0.21343 0.12408 D15 2.69817 0.00214 0.00000 0.25140 0.25153 2.94969 D16 1.67248 0.00036 0.00000 0.14558 0.14463 1.81711 D17 -2.89693 0.00055 0.00000 0.16934 0.16886 -2.72807 D18 -0.10941 0.00212 0.00000 0.20736 0.20695 0.09754 D19 -0.98271 -0.00146 0.00000 0.04138 0.04268 -0.94003 D20 2.03631 -0.00255 0.00000 0.07712 0.07800 2.11431 D21 -2.85704 -0.00194 0.00000 0.03498 0.03582 -2.82122 D22 0.16198 -0.00304 0.00000 0.07071 0.07114 0.23312 D23 0.57038 -0.00041 0.00000 0.01876 0.01899 0.58937 D24 -2.69378 -0.00151 0.00000 0.05449 0.05431 -2.63947 D25 -2.89731 -0.00197 0.00000 -0.11806 -0.11885 -3.01616 D26 1.29621 -0.00166 0.00000 -0.17797 -0.17812 1.11809 D27 -0.72253 -0.00167 0.00000 -0.18309 -0.18328 -0.90582 D28 -0.77299 -0.00218 0.00000 -0.07341 -0.07510 -0.84809 D29 -2.86265 -0.00187 0.00000 -0.13332 -0.13437 -2.99702 D30 1.40179 -0.00188 0.00000 -0.13844 -0.13953 1.26225 D31 1.37385 -0.00142 0.00000 -0.11264 -0.11309 1.26077 D32 -0.71581 -0.00111 0.00000 -0.17255 -0.17235 -0.88816 D33 -2.73455 -0.00112 0.00000 -0.17767 -0.17752 -2.91207 D34 -2.03610 0.00102 0.00000 -0.04152 -0.04200 -2.07810 D35 0.96839 0.00030 0.00000 0.00149 0.00038 0.96877 D36 -0.16910 0.00204 0.00000 -0.00696 -0.00703 -0.17613 D37 2.83539 0.00132 0.00000 0.03605 0.03536 2.87074 D38 2.64611 0.00340 0.00000 0.05087 0.05075 2.69686 D39 -0.63258 0.00267 0.00000 0.09387 0.09313 -0.53945 D40 0.01863 -0.00056 0.00000 -0.00745 -0.00737 0.01127 D41 -3.00206 0.00031 0.00000 -0.04449 -0.04347 -3.04553 D42 3.02527 -0.00116 0.00000 0.03567 0.03489 3.06015 D43 0.00457 -0.00029 0.00000 -0.00137 -0.00122 0.00336 Item Value Threshold Converged? Maximum Force 0.023132 0.000450 NO RMS Force 0.004288 0.000300 NO Maximum Displacement 0.403841 0.001800 NO RMS Displacement 0.093634 0.001200 NO Predicted change in Energy=-8.338573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711527 1.716400 -0.403725 2 6 0 1.500447 -0.230335 0.412075 3 6 0 -1.501871 -0.134053 0.455790 4 6 0 -0.656732 1.804729 -0.482938 5 1 0 1.244289 2.140481 0.463642 6 1 0 1.374393 1.485466 -1.243176 7 1 0 -1.242634 2.388681 0.238692 8 1 0 -1.168811 1.547363 -1.422696 9 1 0 -2.568390 -0.023483 0.222764 10 1 0 2.550063 -0.155733 0.098665 11 6 0 -0.741768 -1.063983 -0.185797 12 1 0 -1.257352 -1.811179 -0.816402 13 6 0 0.681534 -1.110868 -0.214599 14 1 0 1.125482 -1.885735 -0.865676 15 1 0 1.261407 0.245539 1.370405 16 1 0 -1.158826 0.354010 1.378828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.253375 0.000000 3 C 3.010327 3.004179 0.000000 4 C 1.373393 3.097734 2.313946 0.000000 5 H 1.102726 2.385172 3.565804 2.150029 0.000000 6 H 1.094258 2.387408 3.712441 2.192113 1.832811 7 H 2.164117 3.796551 2.545294 1.097739 2.509381 8 H 2.145355 3.694798 2.542990 1.100730 3.119793 9 H 3.765307 4.078487 1.097265 2.737665 4.390590 10 H 2.671609 1.097946 4.067699 3.803315 2.666618 11 C 3.144851 2.465755 1.361675 2.885313 3.825543 12 H 4.060862 3.407885 2.119201 3.680589 4.848952 13 C 2.833745 1.355979 2.484118 3.219265 3.368676 14 H 3.655152 2.124522 3.423104 4.116102 4.241652 15 H 2.369248 1.096354 2.935356 3.089533 2.100790 16 H 2.920928 2.889257 1.099038 2.413060 3.131135 6 7 8 9 10 6 H 0.000000 7 H 3.140153 0.000000 8 H 2.550284 1.863725 0.000000 9 H 4.468942 2.752529 2.670939 0.000000 10 H 2.424102 4.569267 4.364070 5.121665 0.000000 11 C 3.477913 3.514533 2.920858 2.141520 3.426659 12 H 4.239821 4.330388 3.413977 2.448376 4.251383 13 C 2.877321 4.019296 3.456801 3.454808 2.121750 14 H 3.401391 5.009814 4.166560 4.277543 2.439732 15 H 2.894994 3.484832 3.924554 4.007094 1.854447 16 H 3.817368 2.333842 3.045115 1.861681 3.956579 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 C 1.424365 2.147529 0.000000 14 H 2.150380 2.384509 1.105174 0.000000 15 H 2.854702 3.918719 2.165256 3.092064 0.000000 16 H 2.152369 3.084929 2.841092 3.907982 2.422678 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 -1.442241 0.857887 -0.188069 2 6 0 0.642100 1.438932 0.440906 3 6 0 0.251650 -1.539519 0.479199 4 6 0 -1.673630 -0.493685 -0.265028 5 1 0 -1.726759 1.417433 0.718553 6 1 0 -1.227210 1.506675 -1.042607 7 1 0 -2.241841 -1.029342 0.506489 8 1 0 -1.559057 -1.015150 -1.227604 9 1 0 0.013690 -2.586456 0.252728 10 1 0 0.643041 2.495170 0.141162 11 6 0 1.187511 -0.865843 -0.245012 12 1 0 1.816277 -1.443598 -0.946899 13 6 0 1.373073 0.546138 -0.271326 14 1 0 2.122936 0.920687 -0.991624 15 1 0 0.238002 1.234339 1.439323 16 1 0 -0.109859 -1.163224 1.446462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2000502 3.5657292 2.2249023 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1579902295 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996302 -0.001825 -0.003065 -0.085848 Ang= -9.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108891570942 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0051 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 -0.032514001 0.026535274 -0.000793199 2 6 0.002795673 -0.021511915 0.005837493 3 6 0.007972726 -0.018544222 0.004003318 4 6 0.039283840 0.008527614 -0.012631535 5 1 -0.001953647 0.002083918 -0.000918939 6 1 -0.004318155 -0.004743551 -0.003542020 7 1 0.000094238 -0.006279253 0.002647142 8 1 -0.001080260 -0.001704116 0.003562255 9 1 -0.000206099 -0.000596936 0.001429916 10 1 0.002535247 -0.001106484 0.003129328 11 6 -0.009638468 0.001992618 0.005951977 12 1 0.001012227 0.002844671 -0.004632623 13 6 -0.000814819 -0.000042964 0.006171564 14 1 -0.000838577 0.004062668 -0.004942625 15 1 -0.003903008 0.003453945 -0.001500012 16 1 0.001573081 0.005028732 -0.003772039 ------------------------------------------------------------------- Cartesian Forces: Max 0.039283840 RMS 0.010130402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034413882 RMS 0.005010312 Search for a saddle point. Step number 12 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 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01396 -0.00002 0.00559 0.00651 0.01396 Eigenvalues --- 0.01890 0.01998 0.02154 0.02464 0.02710 Eigenvalues --- 0.02916 0.03092 0.03433 0.03532 0.04651 Eigenvalues --- 0.05013 0.05422 0.06398 0.06552 0.06982 Eigenvalues --- 0.07998 0.09388 0.11108 0.11219 0.11418 Eigenvalues --- 0.13328 0.16100 0.18862 0.30475 0.30514 Eigenvalues --- 0.31997 0.32238 0.32597 0.34513 0.35164 Eigenvalues --- 0.35676 0.35898 0.35944 0.40015 0.41386 Eigenvalues --- 0.76678 2.35751 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D38 D15 1 0.48874 0.31575 -0.30378 0.28176 0.22977 D12 D24 A3 D23 D16 1 0.20359 -0.19233 -0.19163 -0.18777 -0.16580 RFO step: Lambda0=1.161710983D-02 Lambda=-7.02476446D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.05781355 RMS(Int)= 0.00280322 Iteration 2 RMS(Cart)= 0.00289610 RMS(Int)= 0.00115603 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00115603 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25826 0.01944 0.00000 -0.14135 -0.14091 4.11735 R2 2.59534 -0.03441 0.00000 -0.01320 -0.01267 2.58267 R3 2.08385 -0.00087 0.00000 0.00106 0.00106 2.08491 R4 2.06785 0.00110 0.00000 0.00762 0.00762 2.07547 R5 2.07482 0.00146 0.00000 0.00339 0.00339 2.07820 R6 2.56243 -0.00347 0.00000 0.01986 0.01909 2.58152 R7 2.07181 0.00104 0.00000 0.00438 0.00438 2.07619 R8 4.37272 0.00888 0.00000 -0.12578 -0.12587 4.24686 R9 2.07353 -0.00016 0.00000 0.00000 0.00000 2.07353 R10 2.57319 -0.01302 0.00000 0.00979 0.01003 2.58322 R11 2.07688 -0.00044 0.00000 -0.00164 -0.00164 2.07524 R12 2.07443 -0.00165 0.00000 0.00206 0.00206 2.07649 R13 2.08008 -0.00214 0.00000 -0.00118 -0.00118 2.07890 R14 2.08880 0.00025 0.00000 -0.00537 -0.00537 2.08344 R15 2.69166 -0.00480 0.00000 -0.01673 -0.01726 2.67440 R16 2.08848 -0.00027 0.00000 -0.00064 -0.00064 2.08784 A1 2.01002 -0.00457 0.00000 -0.05512 -0.05569 1.95434 A2 1.44882 0.00284 0.00000 0.05986 0.05998 1.50881 A3 1.45386 0.00239 0.00000 0.11302 0.11452 1.56837 A4 2.09666 -0.00099 0.00000 -0.01175 -0.01180 2.08486 A5 2.18075 -0.00178 0.00000 -0.03649 -0.03670 2.14405 A6 1.97350 0.00295 0.00000 0.01948 0.01278 1.98628 A7 1.74432 0.00025 0.00000 0.00015 0.00108 1.74539 A8 1.75407 -0.00004 0.00000 0.00193 0.00039 1.75446 A9 1.43552 -0.00119 0.00000 0.06137 0.06175 1.49727 A10 2.08236 0.00017 0.00000 0.00481 0.00479 2.08715 A11 2.01358 0.00008 0.00000 -0.01571 -0.01662 1.99696 A12 2.15815 0.00000 0.00000 -0.00579 -0.00701 2.15114 A13 1.75628 -0.00066 0.00000 -0.03440 -0.03351 1.72276 A14 1.74892 0.00167 0.00000 -0.03446 -0.03618 1.71274 A15 1.42491 -0.00335 0.00000 0.10903 0.10861 1.53352 A16 2.10752 -0.00216 0.00000 -0.00510 -0.00680 2.10072 A17 2.02305 -0.00019 0.00000 -0.01259 -0.01216 2.01090 A18 2.12323 0.00303 0.00000 0.00891 0.00962 2.13286 A19 1.86146 0.00418 0.00000 0.05091 0.04908 1.91054 A20 2.12708 -0.00237 0.00000 -0.00604 -0.00766 2.11942 A21 2.09172 0.00369 0.00000 0.02327 0.02251 2.11424 A22 1.55488 -0.00367 0.00000 0.01314 0.01417 1.56905 A23 1.55133 -0.00404 0.00000 0.00594 0.00496 1.55629 A24 2.02341 -0.00036 0.00000 -0.04110 -0.04171 1.98170 A25 2.06018 0.00293 0.00000 0.04871 0.04819 2.10837 A26 2.20161 -0.00425 0.00000 -0.06145 -0.06275 2.13886 A27 2.01785 0.00120 0.00000 0.01857 0.01801 2.03586 A28 2.18066 -0.00075 0.00000 0.00070 -0.00123 2.17943 A29 2.07711 0.00074 0.00000 -0.01265 -0.01193 2.06518 A30 2.02238 -0.00007 0.00000 0.00972 0.01045 2.03283 D1 2.86727 0.00082 0.00000 0.07927 0.07910 2.94637 D2 0.72846 0.00056 0.00000 0.07345 0.07349 0.80195 D3 -1.41702 0.00072 0.00000 0.07129 0.07117 -1.34585 D4 -1.32018 0.00046 0.00000 0.08726 0.08495 -1.23523 D5 2.82419 0.00021 0.00000 0.08144 0.07934 2.90354 D6 0.67872 0.00037 0.00000 0.07927 0.07702 0.75574 D7 0.67521 0.00252 0.00000 0.07496 0.07686 0.75207 D8 -1.46360 0.00226 0.00000 0.06915 0.07125 -1.39235 D9 2.67411 0.00242 0.00000 0.06698 0.06892 2.74303 D10 0.07439 0.00017 0.00000 -0.04323 -0.04375 0.03063 D11 1.81240 -0.00253 0.00000 0.00536 0.00456 1.81696 D12 -1.64517 0.00104 0.00000 -0.09131 -0.09180 -1.73698 D13 -1.61393 0.00000 0.00000 -0.07802 -0.07796 -1.69189 D14 0.12408 -0.00269 0.00000 -0.02944 -0.02965 0.09443 D15 2.94969 0.00087 0.00000 -0.12611 -0.12602 2.82368 D16 1.81711 -0.00127 0.00000 0.04492 0.04465 1.86175 D17 -2.72807 -0.00396 0.00000 0.09350 0.09296 -2.63511 D18 0.09754 -0.00040 0.00000 -0.00317 -0.00341 0.09414 D19 -0.94003 -0.00155 0.00000 -0.01260 -0.01181 -0.95185 D20 2.11431 -0.00285 0.00000 -0.04426 -0.04394 2.07037 D21 -2.82122 -0.00189 0.00000 -0.01584 -0.01518 -2.83640 D22 0.23312 -0.00319 0.00000 -0.04749 -0.04730 0.18582 D23 0.58937 -0.00302 0.00000 0.06211 0.06203 0.65141 D24 -2.63947 -0.00432 0.00000 0.03046 0.02991 -2.60956 D25 -3.01616 -0.00307 0.00000 -0.00777 -0.00866 -3.02482 D26 1.11809 -0.00003 0.00000 -0.01491 -0.01590 1.10219 D27 -0.90582 0.00012 0.00000 0.02676 0.02623 -0.87959 D28 -0.84809 -0.00503 0.00000 -0.03717 -0.03735 -0.88544 D29 -2.99702 -0.00199 0.00000 -0.04430 -0.04459 -3.04161 D30 1.26225 -0.00184 0.00000 -0.00264 -0.00246 1.25979 D31 1.26077 -0.00246 0.00000 -0.01260 -0.01281 1.24796 D32 -0.88816 0.00058 0.00000 -0.01974 -0.02005 -0.90821 D33 -2.91207 0.00073 0.00000 0.02193 0.02208 -2.88999 D34 -2.07810 0.00236 0.00000 -0.00311 -0.00456 -2.08266 D35 0.96877 0.00091 0.00000 0.07609 0.07451 1.04329 D36 -0.17613 0.00185 0.00000 -0.07122 -0.07174 -0.24787 D37 2.87074 0.00040 0.00000 0.00799 0.00734 2.87808 D38 2.69686 0.00489 0.00000 -0.11249 -0.11267 2.58419 D39 -0.53945 0.00344 0.00000 -0.03328 -0.03360 -0.57304 D40 0.01127 0.00017 0.00000 -0.09006 -0.09016 -0.07889 D41 -3.04553 0.00139 0.00000 -0.05830 -0.05758 -3.10311 D42 3.06015 -0.00116 0.00000 -0.01096 -0.01249 3.04766 D43 0.00336 0.00006 0.00000 0.02079 0.02009 0.02345 Item Value Threshold Converged? Maximum Force 0.034414 0.000450 NO RMS Force 0.005010 0.000300 NO Maximum Displacement 0.187245 0.001800 NO RMS Displacement 0.058346 0.001200 NO Predicted change in Energy= 2.593981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737870 1.674677 -0.430555 2 6 0 1.454079 -0.191457 0.436508 3 6 0 -1.478320 -0.127428 0.467421 4 6 0 -0.627199 1.732970 -0.462656 5 1 0 1.283567 2.182290 0.382948 6 1 0 1.347402 1.489786 -1.325279 7 1 0 -1.191558 2.346675 0.253092 8 1 0 -1.184656 1.508106 -1.384018 9 1 0 -2.537977 0.042393 0.238770 10 1 0 2.520987 -0.125050 0.178201 11 6 0 -0.756841 -1.046085 -0.242636 12 1 0 -1.261907 -1.786917 -0.884195 13 6 0 0.657395 -1.090664 -0.213798 14 1 0 1.139375 -1.850278 -0.855162 15 1 0 1.193115 0.253356 1.406619 16 1 0 -1.142574 0.254924 1.440592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.178810 0.000000 3 C 2.994235 2.933261 0.000000 4 C 1.366690 2.973825 2.247339 0.000000 5 H 1.103288 2.380466 3.601382 2.137278 0.000000 6 H 1.098292 2.437591 3.716700 2.168480 1.844363 7 H 2.154448 3.670852 2.499871 1.098831 2.483975 8 H 2.152427 3.628464 2.487777 1.100105 3.109472 9 H 3.720688 4.003786 1.097267 2.645964 4.382253 10 H 2.605591 1.099738 4.009751 3.711335 2.626203 11 C 3.109987 2.465723 1.366983 2.790764 3.870016 12 H 4.023373 3.415602 2.151187 3.601411 4.882591 13 C 2.774990 1.366081 2.439910 3.112076 3.385324 14 H 3.573067 2.125826 3.401436 4.014289 4.220819 15 H 2.366983 1.098670 2.857210 2.999498 2.185605 16 H 3.008814 2.819583 1.098171 2.464261 3.274066 6 7 8 9 10 6 H 0.000000 7 H 3.109957 0.000000 8 H 2.532806 1.839395 0.000000 9 H 4.431407 2.668851 2.571620 0.000000 10 H 2.499089 4.460720 4.340451 5.062096 0.000000 11 C 3.468514 3.456233 2.830135 2.142191 3.430680 12 H 4.211868 4.287768 3.333612 2.497154 4.266237 13 C 2.893133 3.930892 3.393548 3.420385 2.135193 14 H 3.379395 4.927057 4.118197 4.278061 2.439899 15 H 3.002637 3.376282 3.875028 3.915281 1.848092 16 H 3.921085 2.405822 3.090413 1.853832 3.893545 11 12 13 14 15 11 C 0.000000 12 H 1.102508 0.000000 13 C 1.415232 2.148935 0.000000 14 H 2.148848 2.402293 1.104838 0.000000 15 H 2.865469 3.929081 2.172357 3.089307 0.000000 16 H 2.162099 3.096448 2.790610 3.861302 2.335937 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 -1.558212 0.563413 -0.219295 2 6 0 0.288105 1.493433 0.468738 3 6 0 0.560171 -1.427026 0.499068 4 6 0 -1.464122 -0.799716 -0.248760 5 1 0 -2.045400 1.055138 0.639832 6 1 0 -1.528859 1.182278 -1.126152 7 1 0 -1.939605 -1.423719 0.520633 8 1 0 -1.265432 -1.336019 -1.188511 9 1 0 0.490782 -2.501004 0.285175 10 1 0 0.077088 2.543742 0.220250 11 6 0 1.319992 -0.612384 -0.293190 12 1 0 2.049463 -1.035899 -1.003142 13 6 0 1.206456 0.798016 -0.265565 14 1 0 1.842610 1.357306 -0.974910 15 1 0 -0.030735 1.192138 1.476031 16 1 0 0.235742 -1.128370 1.504817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2686056 3.6974657 2.3222887 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9800073106 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994485 -0.000239 0.000994 -0.104872 Ang= -12.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112909823690 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.010400194 0.020537580 -0.002224838 2 6 0.000913213 -0.014903263 0.005298644 3 6 -0.001248836 -0.010424293 -0.001913666 4 6 0.010864573 0.010337080 -0.009806263 5 1 -0.000227522 -0.000209605 -0.000523783 6 1 -0.002427189 -0.005783697 0.000081855 7 1 0.000327894 -0.005476316 0.004612853 8 1 0.000825050 -0.003449147 0.001148220 9 1 -0.001438697 -0.001264874 0.001585794 10 1 0.000807686 -0.001479372 0.001797027 11 6 0.001327490 -0.002207680 0.014503487 12 1 -0.000731057 0.005586345 -0.005379339 13 6 0.002338303 -0.002445001 0.000641244 14 1 -0.000652909 0.003135376 -0.004380261 15 1 -0.003949718 0.002488484 -0.001855657 16 1 0.003671915 0.005558382 -0.003585318 ------------------------------------------------------------------- Cartesian Forces: Max 0.020537580 RMS 0.006020017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013539095 RMS 0.002699483 Search for a saddle point. Step number 13 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 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00869 -0.00447 0.00615 0.00974 0.01725 Eigenvalues --- 0.01927 0.02075 0.02210 0.02576 0.02687 Eigenvalues --- 0.02947 0.03276 0.03477 0.03551 0.04703 Eigenvalues --- 0.05110 0.05429 0.06278 0.06586 0.07012 Eigenvalues --- 0.08233 0.09560 0.11105 0.11501 0.11534 Eigenvalues --- 0.13512 0.16424 0.19015 0.30476 0.30517 Eigenvalues --- 0.31997 0.32259 0.32602 0.34522 0.35179 Eigenvalues --- 0.35684 0.35922 0.35966 0.40068 0.41411 Eigenvalues --- 0.76722 2.36389 Eigenvectors required to have negative eigenvalues: R8 R1 D17 A9 D29 1 -0.42447 -0.37528 0.22098 0.19220 -0.17517 D30 D20 D19 D28 D32 1 -0.17485 -0.16893 -0.16664 -0.16654 -0.16603 RFO step: Lambda0=3.787005877D-03 Lambda=-1.52706001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.12909948 RMS(Int)= 0.00926373 Iteration 2 RMS(Cart)= 0.01169018 RMS(Int)= 0.00265211 Iteration 3 RMS(Cart)= 0.00009266 RMS(Int)= 0.00265126 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00265126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11735 0.01354 0.00000 0.12781 0.12825 4.24560 R2 2.58267 -0.01043 0.00000 0.03723 0.03803 2.62070 R3 2.08491 -0.00060 0.00000 0.00381 0.00381 2.08873 R4 2.07547 -0.00044 0.00000 0.00567 0.00567 2.08114 R5 2.07820 0.00027 0.00000 0.00471 0.00471 2.08292 R6 2.58152 -0.00348 0.00000 -0.01134 -0.01237 2.56915 R7 2.07619 0.00031 0.00000 0.00692 0.00692 2.08310 R8 4.24686 0.00421 0.00000 -0.03546 -0.03551 4.21134 R9 2.07353 0.00086 0.00000 0.01093 0.01093 2.08447 R10 2.58322 -0.00626 0.00000 -0.02085 -0.02056 2.56266 R11 2.07524 -0.00012 0.00000 0.00933 0.00933 2.08457 R12 2.07649 -0.00022 0.00000 0.01313 0.01313 2.08962 R13 2.07890 -0.00067 0.00000 0.00348 0.00348 2.08237 R14 2.08344 -0.00029 0.00000 0.00348 0.00348 2.08692 R15 2.67440 -0.00323 0.00000 -0.00303 -0.00371 2.67069 R16 2.08784 0.00010 0.00000 -0.00300 -0.00300 2.08485 A1 1.95434 -0.00295 0.00000 -0.04741 -0.05431 1.90002 A2 1.50881 0.00165 0.00000 0.07767 0.07990 1.58870 A3 1.56837 -0.00070 0.00000 -0.10349 -0.10058 1.46779 A4 2.08486 0.00000 0.00000 0.00692 0.00838 2.09324 A5 2.14405 0.00001 0.00000 0.01464 0.00791 2.15196 A6 1.98628 0.00096 0.00000 0.01047 0.01220 1.99848 A7 1.74539 -0.00039 0.00000 -0.00159 0.00053 1.74592 A8 1.75446 0.00165 0.00000 -0.08922 -0.09611 1.65835 A9 1.49727 -0.00175 0.00000 0.06730 0.06712 1.56440 A10 2.08715 -0.00054 0.00000 -0.02046 -0.02099 2.06616 A11 1.99696 0.00086 0.00000 0.04041 0.03972 2.03668 A12 2.15114 -0.00018 0.00000 -0.00856 -0.00756 2.14357 A13 1.72276 -0.00038 0.00000 0.00966 0.01214 1.73491 A14 1.71274 0.00173 0.00000 -0.10564 -0.11345 1.59928 A15 1.53352 -0.00384 0.00000 0.08030 0.08151 1.61504 A16 2.10072 -0.00050 0.00000 -0.02321 -0.02417 2.07655 A17 2.01090 0.00040 0.00000 0.01113 0.00951 2.02040 A18 2.13286 0.00080 0.00000 0.01977 0.02249 2.15534 A19 1.91054 0.00061 0.00000 -0.00039 -0.00797 1.90257 A20 2.11942 -0.00042 0.00000 -0.02058 -0.02080 2.09862 A21 2.11424 0.00086 0.00000 0.01141 0.01130 2.12553 A22 1.56905 -0.00301 0.00000 -0.02046 -0.01647 1.55258 A23 1.55629 -0.00143 0.00000 -0.03772 -0.03542 1.52087 A24 1.98170 0.00106 0.00000 0.03370 0.03258 2.01428 A25 2.10837 -0.00232 0.00000 -0.04557 -0.04512 2.06325 A26 2.13886 0.00171 0.00000 0.01258 0.00646 2.14532 A27 2.03586 0.00057 0.00000 0.03150 0.03122 2.06708 A28 2.17943 -0.00376 0.00000 -0.04860 -0.05422 2.12521 A29 2.06518 0.00241 0.00000 0.01485 0.01752 2.08270 A30 2.03283 0.00129 0.00000 0.03099 0.03326 2.06609 D1 2.94637 0.00014 0.00000 -0.06971 -0.06755 2.87882 D2 0.80195 0.00030 0.00000 -0.01785 -0.01767 0.78428 D3 -1.34585 0.00073 0.00000 -0.01789 -0.01527 -1.36112 D4 -1.23523 0.00036 0.00000 -0.03647 -0.03558 -1.27081 D5 2.90354 0.00052 0.00000 0.01539 0.01430 2.91784 D6 0.75574 0.00096 0.00000 0.01536 0.01670 0.77244 D7 0.75207 0.00132 0.00000 -0.02118 -0.02393 0.72813 D8 -1.39235 0.00148 0.00000 0.03068 0.02595 -1.36641 D9 2.74303 0.00191 0.00000 0.03065 0.02835 2.77138 D10 0.03063 0.00156 0.00000 0.15713 0.15482 0.18546 D11 1.81696 -0.00204 0.00000 0.12062 0.11880 1.93577 D12 -1.73698 0.00254 0.00000 0.19957 0.19968 -1.53730 D13 -1.69189 0.00137 0.00000 0.08660 0.08621 -1.60569 D14 0.09443 -0.00224 0.00000 0.05009 0.05019 0.14462 D15 2.82368 0.00234 0.00000 0.12904 0.13107 2.95475 D16 1.86175 -0.00164 0.00000 -0.00847 -0.01094 1.85081 D17 -2.63511 -0.00525 0.00000 -0.04498 -0.04696 -2.68207 D18 0.09414 -0.00067 0.00000 0.03397 0.03392 0.12805 D19 -0.95185 -0.00155 0.00000 -0.15880 -0.15337 -1.10521 D20 2.07037 -0.00207 0.00000 -0.18495 -0.18164 1.88873 D21 -2.83640 -0.00196 0.00000 -0.09048 -0.08839 -2.92479 D22 0.18582 -0.00249 0.00000 -0.11662 -0.11667 0.06915 D23 0.65141 -0.00262 0.00000 -0.13797 -0.13684 0.51456 D24 -2.60956 -0.00314 0.00000 -0.16411 -0.16512 -2.77468 D25 -3.02482 -0.00120 0.00000 -0.16240 -0.16222 3.09615 D26 1.10219 0.00039 0.00000 -0.13132 -0.13134 0.97085 D27 -0.87959 -0.00073 0.00000 -0.16567 -0.16553 -1.04512 D28 -0.88544 -0.00135 0.00000 -0.21295 -0.21184 -1.09728 D29 -3.04161 0.00024 0.00000 -0.18187 -0.18097 3.06060 D30 1.25979 -0.00088 0.00000 -0.21622 -0.21515 1.04464 D31 1.24796 -0.00101 0.00000 -0.18615 -0.18747 1.06049 D32 -0.90821 0.00058 0.00000 -0.15506 -0.15659 -1.06481 D33 -2.88999 -0.00055 0.00000 -0.18942 -0.19078 -3.08077 D34 -2.08266 0.00303 0.00000 0.22168 0.21691 -1.86575 D35 1.04329 0.00015 0.00000 0.10400 0.09880 1.14208 D36 -0.24787 0.00354 0.00000 0.15796 0.15693 -0.09094 D37 2.87808 0.00066 0.00000 0.04028 0.03882 2.91690 D38 2.58419 0.00637 0.00000 0.18968 0.19047 2.77466 D39 -0.57304 0.00349 0.00000 0.07200 0.07236 -0.50069 D40 -0.07889 0.00217 0.00000 0.09482 0.09640 0.01751 D41 -3.10311 0.00261 0.00000 0.12140 0.12532 -2.97779 D42 3.04766 -0.00062 0.00000 -0.01892 -0.02259 3.02507 D43 0.02345 -0.00019 0.00000 0.00766 0.00632 0.02977 Item Value Threshold Converged? Maximum Force 0.013539 0.000450 NO RMS Force 0.002699 0.000300 NO Maximum Displacement 0.537085 0.001800 NO RMS Displacement 0.134682 0.001200 NO Predicted change in Energy=-9.796858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740385 1.686233 -0.433559 2 6 0 1.439498 -0.235877 0.496108 3 6 0 -1.422476 -0.104717 0.575179 4 6 0 -0.640457 1.648608 -0.556511 5 1 0 1.205923 2.272133 0.379889 6 1 0 1.427697 1.409743 -1.248418 7 1 0 -1.273234 2.307437 0.066611 8 1 0 -1.132582 1.223893 -1.446292 9 1 0 -2.503518 0.045029 0.415031 10 1 0 2.516600 -0.178295 0.269277 11 6 0 -0.753185 -0.969788 -0.226514 12 1 0 -1.333766 -1.560590 -0.956906 13 6 0 0.657668 -1.033910 -0.278628 14 1 0 1.125891 -1.649476 -1.065401 15 1 0 1.121068 0.134513 1.484313 16 1 0 -1.022755 0.272360 1.531673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246674 0.000000 3 C 2.983793 2.866069 0.000000 4 C 1.386816 2.997583 2.228548 0.000000 5 H 1.105306 2.521543 3.549089 2.162116 0.000000 6 H 1.101290 2.398244 3.707098 2.193867 1.855878 7 H 2.165809 3.743238 2.469697 1.105777 2.499122 8 H 2.178852 3.538282 2.436306 1.101944 3.146800 9 H 3.733171 3.953841 1.103052 2.643172 4.326798 10 H 2.669341 1.102232 3.951621 3.739854 2.781134 11 C 3.054188 2.422533 1.356101 2.641515 3.836128 12 H 3.888169 3.399575 2.115353 3.307559 4.788195 13 C 2.725808 1.359533 2.432978 2.993034 3.415282 14 H 3.416840 2.129536 3.401758 3.775754 4.180226 15 H 2.496194 1.102332 2.711710 3.091992 2.407565 16 H 2.994969 2.719079 1.103107 2.529965 3.208224 6 7 8 9 10 6 H 0.000000 7 H 3.135312 0.000000 8 H 2.574631 1.866207 0.000000 9 H 4.481513 2.598747 2.594939 0.000000 10 H 2.451728 4.536825 4.269173 5.027196 0.000000 11 C 3.385661 3.331152 2.538510 2.122522 3.400553 12 H 4.066145 4.001610 2.834311 2.414238 4.270782 13 C 2.739503 3.874555 3.109037 3.411506 2.118467 14 H 3.079513 4.763866 3.674511 4.270321 2.424832 15 H 3.031179 3.530462 3.854106 3.780079 1.876611 16 H 3.876501 2.520057 3.128219 1.868483 3.784675 11 12 13 14 15 11 C 0.000000 12 H 1.104352 0.000000 13 C 1.413271 2.168701 0.000000 14 H 2.167172 2.463653 1.103253 0.000000 15 H 2.767532 3.854755 2.165158 3.111861 0.000000 16 H 2.169521 3.106358 2.794164 3.880068 2.148772 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 -1.560886 0.593220 -0.169957 2 6 0 0.390379 1.472110 0.513903 3 6 0 0.538038 -1.389316 0.583095 4 6 0 -1.410548 -0.778373 -0.309198 5 1 0 -2.079143 1.004183 0.715605 6 1 0 -1.455919 1.301028 -1.007113 7 1 0 -1.922588 -1.468280 0.386925 8 1 0 -1.058702 -1.231135 -1.250204 9 1 0 0.470639 -2.480099 0.433517 10 1 0 0.204077 2.538406 0.306005 11 6 0 1.227552 -0.644252 -0.316049 12 1 0 1.771977 -1.169048 -1.120899 13 6 0 1.152558 0.766242 -0.363117 14 1 0 1.616368 1.287785 -1.217541 15 1 0 0.180371 1.123267 1.538276 16 1 0 0.250363 -1.023891 1.583372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2174657 3.8095603 2.4397537 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 141.6318565229 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.001028 -0.012014 0.010241 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110329165141 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037368918 0.015753311 -0.005886723 2 6 0.008952784 -0.014753806 0.004532423 3 6 -0.010948229 -0.009005830 0.009873782 4 6 0.039968882 0.019259552 -0.004573725 5 1 -0.002212408 -0.003719384 -0.002692004 6 1 -0.004950278 -0.002550236 0.002157597 7 1 0.002478185 -0.007664972 0.000495310 8 1 0.002988306 0.002694513 0.001675331 9 1 0.001638581 0.000354262 0.003634454 10 1 -0.000977399 0.001779020 0.004419361 11 6 -0.007348315 -0.009222134 -0.000002176 12 1 0.002981119 0.000767604 -0.002602598 13 6 0.006157459 -0.002583757 0.002816898 14 1 -0.002170338 0.001020040 -0.001393062 15 1 0.000427302 0.004193308 -0.005850281 16 1 0.000383266 0.003678509 -0.006604587 ------------------------------------------------------------------- Cartesian Forces: Max 0.039968882 RMS 0.009995516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036921739 RMS 0.005203226 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00989 0.00279 0.00649 0.01374 0.01771 Eigenvalues --- 0.01952 0.02189 0.02476 0.02599 0.02733 Eigenvalues --- 0.02929 0.03288 0.03469 0.03529 0.04655 Eigenvalues --- 0.05030 0.05375 0.06321 0.06533 0.06912 Eigenvalues --- 0.08312 0.09490 0.11019 0.11224 0.11422 Eigenvalues --- 0.13442 0.16209 0.18892 0.30485 0.30515 Eigenvalues --- 0.31946 0.32368 0.32591 0.34500 0.35169 Eigenvalues --- 0.35685 0.35892 0.35964 0.40114 0.41214 Eigenvalues --- 0.76392 2.36775 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D17 1 -0.44418 -0.43580 -0.23594 -0.21481 0.20585 D2 D3 D1 A3 A9 1 0.18601 0.17844 0.17815 0.16760 0.15739 RFO step: Lambda0=1.143484992D-02 Lambda=-8.55056889D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.08014810 RMS(Int)= 0.00418526 Iteration 2 RMS(Cart)= 0.00476897 RMS(Int)= 0.00137910 Iteration 3 RMS(Cart)= 0.00001030 RMS(Int)= 0.00137907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24560 0.01373 0.00000 -0.16920 -0.16925 4.07635 R2 2.62070 -0.03692 0.00000 -0.01267 -0.01365 2.60705 R3 2.08873 -0.00488 0.00000 -0.00165 -0.00165 2.08708 R4 2.08114 -0.00405 0.00000 -0.00200 -0.00200 2.07914 R5 2.08292 -0.00177 0.00000 -0.00247 -0.00247 2.08045 R6 2.56915 0.00139 0.00000 0.02077 0.02032 2.58947 R7 2.08310 -0.00396 0.00000 0.00053 0.00053 2.08363 R8 4.21134 0.01529 0.00000 -0.15646 -0.15711 4.05424 R9 2.08447 -0.00209 0.00000 -0.00156 -0.00156 2.08290 R10 2.56266 0.00613 0.00000 0.02829 0.02978 2.59244 R11 2.08457 -0.00433 0.00000 -0.00336 -0.00336 2.08121 R12 2.08962 -0.00571 0.00000 -0.00638 -0.00638 2.08323 R13 2.08237 -0.00373 0.00000 0.00224 0.00224 2.08461 R14 2.08692 -0.00026 0.00000 -0.00388 -0.00388 2.08305 R15 2.67069 0.00460 0.00000 -0.01839 -0.01737 2.65332 R16 2.08485 -0.00050 0.00000 -0.00296 -0.00296 2.08189 A1 1.90002 0.00459 0.00000 0.02156 0.01749 1.91752 A2 1.58870 -0.00376 0.00000 -0.01427 -0.01300 1.57570 A3 1.46779 -0.00134 0.00000 0.10731 0.10991 1.57771 A4 2.09324 0.00002 0.00000 -0.01289 -0.01293 2.08031 A5 2.15196 -0.00120 0.00000 -0.01083 -0.01604 2.13592 A6 1.99848 0.00129 0.00000 -0.01094 -0.01309 1.98539 A7 1.74592 0.00174 0.00000 0.01747 0.01729 1.76321 A8 1.65835 0.00242 0.00000 0.03384 0.03203 1.69038 A9 1.56440 -0.00686 0.00000 0.01893 0.01985 1.58425 A10 2.06616 0.00144 0.00000 0.02415 0.02414 2.09030 A11 2.03668 -0.00137 0.00000 -0.02778 -0.02854 2.00814 A12 2.14357 0.00070 0.00000 -0.01753 -0.01944 2.12413 A13 1.73491 0.00202 0.00000 0.02410 0.02422 1.75913 A14 1.59928 0.00409 0.00000 0.08756 0.08535 1.68464 A15 1.61504 -0.00777 0.00000 -0.02847 -0.02738 1.58766 A16 2.07655 0.00080 0.00000 0.00996 0.00672 2.08327 A17 2.02040 -0.00050 0.00000 -0.01109 -0.01172 2.00869 A18 2.15534 0.00014 0.00000 -0.02176 -0.02199 2.13335 A19 1.90257 0.00205 0.00000 0.01421 0.00957 1.91214 A20 2.09862 0.00042 0.00000 0.00019 -0.00114 2.09748 A21 2.12553 -0.00054 0.00000 -0.01665 -0.01752 2.10801 A22 1.55258 -0.00355 0.00000 0.04007 0.04292 1.59550 A23 1.52087 0.00037 0.00000 0.03874 0.04017 1.56103 A24 2.01428 0.00045 0.00000 -0.01351 -0.01587 1.99841 A25 2.06325 0.00509 0.00000 0.00850 0.00839 2.07165 A26 2.14532 -0.00386 0.00000 -0.01594 -0.01568 2.12964 A27 2.06708 -0.00153 0.00000 0.00845 0.00822 2.07530 A28 2.12521 -0.00056 0.00000 -0.01652 -0.01824 2.10697 A29 2.08270 0.00232 0.00000 0.00878 0.00959 2.09229 A30 2.06609 -0.00204 0.00000 0.00870 0.00955 2.07564 D1 2.87882 0.00196 0.00000 0.16082 0.16136 3.04018 D2 0.78428 -0.00050 0.00000 0.12361 0.12316 0.90744 D3 -1.36112 -0.00063 0.00000 0.13767 0.13801 -1.22311 D4 -1.27081 0.00151 0.00000 0.14603 0.14591 -1.12490 D5 2.91784 -0.00095 0.00000 0.10883 0.10771 3.02555 D6 0.77244 -0.00108 0.00000 0.12288 0.12256 0.89500 D7 0.72813 0.00324 0.00000 0.13359 0.13241 0.86054 D8 -1.36641 0.00078 0.00000 0.09638 0.09421 -1.27220 D9 2.77138 0.00064 0.00000 0.11044 0.10906 2.88044 D10 0.18546 -0.00043 0.00000 -0.15147 -0.15322 0.03224 D11 1.93577 -0.00331 0.00000 -0.09223 -0.09357 1.84220 D12 -1.53730 -0.00205 0.00000 -0.20244 -0.20216 -1.73945 D13 -1.60569 0.00121 0.00000 -0.14184 -0.14224 -1.74793 D14 0.14462 -0.00167 0.00000 -0.08260 -0.08259 0.06203 D15 2.95475 -0.00041 0.00000 -0.19281 -0.19118 2.76356 D16 1.85081 0.00057 0.00000 -0.00538 -0.00766 1.84315 D17 -2.68207 -0.00231 0.00000 0.05386 0.05200 -2.63007 D18 0.12805 -0.00105 0.00000 -0.05635 -0.05659 0.07146 D19 -1.10521 0.00535 0.00000 0.02110 0.02189 -1.08332 D20 1.88873 0.00297 0.00000 0.02954 0.03007 1.91880 D21 -2.92479 0.00160 0.00000 -0.02427 -0.02418 -2.94897 D22 0.06915 -0.00078 0.00000 -0.01583 -0.01600 0.05315 D23 0.51456 -0.00119 0.00000 0.06363 0.06318 0.57774 D24 -2.77468 -0.00357 0.00000 0.07208 0.07136 -2.70332 D25 3.09615 -0.00184 0.00000 0.11537 0.11456 -3.07248 D26 0.97085 -0.00129 0.00000 0.09666 0.09578 1.06663 D27 -1.04512 -0.00195 0.00000 0.11447 0.11344 -0.93168 D28 -1.09728 0.00007 0.00000 0.14674 0.14737 -0.94991 D29 3.06060 0.00063 0.00000 0.12803 0.12860 -3.09398 D30 1.04464 -0.00003 0.00000 0.14584 0.14625 1.19090 D31 1.06049 0.00001 0.00000 0.12942 0.12944 1.18994 D32 -1.06481 0.00057 0.00000 0.11071 0.11067 -0.95414 D33 -3.08077 -0.00009 0.00000 0.12852 0.12832 -2.95244 D34 -1.86575 -0.00301 0.00000 -0.06931 -0.07067 -1.93643 D35 1.14208 -0.00582 0.00000 -0.05971 -0.06144 1.08064 D36 -0.09094 0.00177 0.00000 0.00992 0.00966 -0.08127 D37 2.91690 -0.00103 0.00000 0.01952 0.01890 2.93580 D38 2.77466 0.00359 0.00000 -0.09171 -0.09099 2.68367 D39 -0.50069 0.00079 0.00000 -0.08211 -0.08175 -0.58244 D40 0.01751 0.00011 0.00000 -0.00231 -0.00253 0.01498 D41 -2.97779 0.00211 0.00000 -0.01071 -0.01067 -2.98846 D42 3.02507 -0.00222 0.00000 0.00730 0.00672 3.03180 D43 0.02977 -0.00021 0.00000 -0.00110 -0.00141 0.02836 Item Value Threshold Converged? Maximum Force 0.036922 0.000450 NO RMS Force 0.005203 0.000300 NO Maximum Displacement 0.296357 0.001800 NO RMS Displacement 0.079677 0.001200 NO Predicted change in Energy= 2.533122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736990 1.625334 -0.453757 2 6 0 1.413643 -0.191134 0.492663 3 6 0 -1.416012 -0.087968 0.503757 4 6 0 -0.642069 1.657435 -0.474693 5 1 0 1.278437 2.225557 0.298800 6 1 0 1.334536 1.391321 -1.347450 7 1 0 -1.191446 2.320426 0.213721 8 1 0 -1.199424 1.380718 -1.385560 9 1 0 -2.497735 0.046390 0.340278 10 1 0 2.500774 -0.118385 0.334888 11 6 0 -0.730658 -1.006277 -0.250559 12 1 0 -1.295543 -1.644009 -0.950038 13 6 0 0.672387 -1.057421 -0.267449 14 1 0 1.172939 -1.713218 -0.997581 15 1 0 1.058767 0.169495 1.472338 16 1 0 -1.042830 0.269033 1.476490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.157111 0.000000 3 C 2.913359 2.831557 0.000000 4 C 1.379592 2.928982 2.145410 0.000000 5 H 1.104434 2.428221 3.557311 2.146951 0.000000 6 H 1.100232 2.428258 3.630535 2.177037 1.846411 7 H 2.155817 3.629357 2.436168 1.102400 2.473169 8 H 2.162821 3.581418 2.402805 1.103130 3.112975 9 H 3.686056 3.921545 1.102226 2.589043 4.360042 10 H 2.602585 1.100927 3.920543 3.699516 2.643761 11 C 3.020043 2.411403 1.371859 2.674593 3.844868 12 H 3.881506 3.395868 2.132908 3.398899 4.812329 13 C 2.689992 1.370286 2.428169 3.023439 3.386130 14 H 3.410532 2.143713 3.405601 3.863802 4.147973 15 H 2.435745 1.102612 2.670013 2.982908 2.377570 16 H 2.955194 2.685876 1.101328 2.428042 3.256260 6 7 8 9 10 6 H 0.000000 7 H 3.111442 0.000000 8 H 2.534268 1.854943 0.000000 9 H 4.398132 2.625576 2.538614 0.000000 10 H 2.543537 4.426620 4.347265 5.001227 0.000000 11 C 3.349130 3.390404 2.684347 2.140037 3.401948 12 H 4.035899 4.133028 3.057432 2.442873 4.288425 13 C 2.757024 3.887833 3.270836 3.411363 2.141868 14 H 3.128368 4.829892 3.918045 4.284849 2.466194 15 H 3.085468 3.357690 3.838499 3.734357 1.859046 16 H 3.858243 2.413481 3.074362 1.859380 3.743058 11 12 13 14 15 11 C 0.000000 12 H 1.102301 0.000000 13 C 1.404078 2.163969 0.000000 14 H 2.163674 2.469909 1.101687 0.000000 15 H 2.748246 3.833990 2.163671 3.107755 0.000000 16 H 2.169462 3.100263 2.782584 3.867813 2.103957 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 -1.423329 0.763313 -0.235549 2 6 0 0.494321 1.393535 0.525084 3 6 0 0.328910 -1.433171 0.534369 4 6 0 -1.488527 -0.614536 -0.259071 5 1 0 -1.932022 1.312899 0.576215 6 1 0 -1.267413 1.361417 -1.145753 7 1 0 -2.090775 -1.153681 0.490532 8 1 0 -1.317961 -1.171856 -1.195660 9 1 0 0.154314 -2.510572 0.380667 10 1 0 0.430573 2.483019 0.380167 11 6 0 1.181514 -0.763278 -0.306051 12 1 0 1.732350 -1.337471 -1.068908 13 6 0 1.262370 0.638379 -0.321984 14 1 0 1.852144 1.129144 -1.112573 15 1 0 0.226644 1.040262 1.534688 16 1 0 0.080586 -1.058613 1.539837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3246454 3.8693319 2.4669572 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 142.1082096682 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998293 -0.000484 0.011176 0.057321 Ang= -6.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112458801790 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 -0.005096521 0.010936560 0.001504556 2 6 0.007743097 -0.001314379 0.003942309 3 6 -0.005711329 -0.001546601 0.003288884 4 6 0.006872339 0.006482024 -0.005719886 5 1 -0.000841804 -0.002529298 -0.000388378 6 1 -0.003165737 -0.003224651 0.000832330 7 1 0.000840382 -0.003928680 0.001247536 8 1 0.002107867 0.000436357 0.001592420 9 1 0.001478153 0.000043183 0.001798543 10 1 -0.000958688 0.000545757 0.001196508 11 6 -0.001266472 -0.007970643 0.000290610 12 1 0.001863133 0.000965751 -0.002675635 13 6 -0.003306994 -0.004784964 0.000838666 14 1 -0.001194191 0.000959043 -0.001424359 15 1 0.000026129 0.002555498 -0.003402762 16 1 0.000610637 0.002375041 -0.002921342 ------------------------------------------------------------------- Cartesian Forces: Max 0.010936560 RMS 0.003542949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006766564 RMS 0.001912604 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01475 0.00522 0.00643 0.01375 0.01761 Eigenvalues --- 0.01967 0.02190 0.02518 0.02637 0.02730 Eigenvalues --- 0.02968 0.03328 0.03506 0.03576 0.04719 Eigenvalues --- 0.05152 0.05422 0.06388 0.06612 0.07018 Eigenvalues --- 0.08345 0.09578 0.11054 0.11457 0.11598 Eigenvalues --- 0.13551 0.16620 0.18970 0.30482 0.30521 Eigenvalues --- 0.31970 0.32306 0.32600 0.34516 0.35183 Eigenvalues --- 0.35689 0.35928 0.35962 0.40077 0.41308 Eigenvalues --- 0.76667 2.37205 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D17 1 0.47580 0.44251 0.23974 0.21297 -0.18626 D1 A3 D2 D3 D4 1 -0.17036 -0.16977 -0.16960 -0.16611 -0.15265 RFO step: Lambda0=2.274551189D-03 Lambda=-2.96805799D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06118119 RMS(Int)= 0.00213359 Iteration 2 RMS(Cart)= 0.00245916 RMS(Int)= 0.00057700 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00057700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07635 0.00374 0.00000 -0.14688 -0.14723 3.92912 R2 2.60705 -0.00677 0.00000 0.00077 0.00020 2.60725 R3 2.08708 -0.00205 0.00000 -0.00957 -0.00957 2.07751 R4 2.07914 -0.00171 0.00000 0.00194 0.00194 2.08108 R5 2.08045 -0.00108 0.00000 -0.00498 -0.00498 2.07547 R6 2.58947 0.00645 0.00000 0.04233 0.04233 2.63179 R7 2.08363 -0.00220 0.00000 -0.00446 -0.00446 2.07917 R8 4.05424 0.00526 0.00000 -0.10248 -0.10250 3.95173 R9 2.08290 -0.00171 0.00000 -0.00686 -0.00686 2.07604 R10 2.59244 0.00495 0.00000 0.03384 0.03441 2.62684 R11 2.08121 -0.00160 0.00000 -0.00128 -0.00128 2.07993 R12 2.08323 -0.00200 0.00000 -0.00239 -0.00239 2.08084 R13 2.08461 -0.00249 0.00000 -0.00673 -0.00673 2.07788 R14 2.08305 0.00018 0.00000 -0.00274 -0.00274 2.08030 R15 2.65332 -0.00009 0.00000 -0.02061 -0.02005 2.63327 R16 2.08189 -0.00017 0.00000 -0.00191 -0.00191 2.07997 A1 1.91752 0.00085 0.00000 -0.00179 -0.00369 1.91383 A2 1.57570 -0.00192 0.00000 0.00027 0.00092 1.57662 A3 1.57771 -0.00021 0.00000 0.04962 0.05118 1.62888 A4 2.08031 0.00143 0.00000 0.01252 0.01284 2.09315 A5 2.13592 -0.00197 0.00000 -0.04847 -0.04902 2.08690 A6 1.98539 0.00113 0.00000 0.01770 0.01703 2.00242 A7 1.76321 0.00015 0.00000 0.01639 0.01616 1.77937 A8 1.69038 0.00208 0.00000 0.04353 0.04256 1.73294 A9 1.58425 -0.00389 0.00000 -0.02116 -0.02071 1.56354 A10 2.09030 0.00056 0.00000 0.00894 0.00843 2.09873 A11 2.00814 -0.00018 0.00000 -0.01250 -0.01258 1.99557 A12 2.12413 0.00016 0.00000 -0.01198 -0.01232 2.11181 A13 1.75913 0.00032 0.00000 0.02491 0.02425 1.78338 A14 1.68464 0.00282 0.00000 0.05995 0.05882 1.74345 A15 1.58766 -0.00412 0.00000 -0.03706 -0.03625 1.55141 A16 2.08327 0.00011 0.00000 0.00741 0.00572 2.08899 A17 2.00869 -0.00010 0.00000 -0.01213 -0.01214 1.99655 A18 2.13335 0.00029 0.00000 -0.01387 -0.01362 2.11974 A19 1.91214 0.00088 0.00000 0.01553 0.01370 1.92584 A20 2.09748 0.00022 0.00000 -0.01556 -0.01554 2.08195 A21 2.10801 -0.00032 0.00000 0.00006 -0.00023 2.10779 A22 1.59550 -0.00179 0.00000 0.01329 0.01444 1.60994 A23 1.56103 -0.00021 0.00000 0.00886 0.00941 1.57044 A24 1.99841 0.00057 0.00000 -0.00017 -0.00052 1.99789 A25 2.07165 0.00321 0.00000 0.01620 0.01621 2.08786 A26 2.12964 -0.00236 0.00000 -0.02392 -0.02420 2.10545 A27 2.07530 -0.00105 0.00000 0.00558 0.00565 2.08095 A28 2.10697 0.00100 0.00000 -0.00258 -0.00351 2.10347 A29 2.09229 0.00059 0.00000 -0.00652 -0.00623 2.08606 A30 2.07564 -0.00176 0.00000 0.00541 0.00563 2.08127 D1 3.04018 -0.00039 0.00000 0.09019 0.09018 3.13036 D2 0.90744 -0.00165 0.00000 0.06313 0.06210 0.96954 D3 -1.22311 -0.00142 0.00000 0.07445 0.07420 -1.14890 D4 -1.12490 0.00054 0.00000 0.10350 0.10368 -1.02122 D5 3.02555 -0.00073 0.00000 0.07644 0.07560 3.10115 D6 0.89500 -0.00050 0.00000 0.08777 0.08771 0.98271 D7 0.86054 0.00165 0.00000 0.12162 0.12182 0.98236 D8 -1.27220 0.00038 0.00000 0.09456 0.09374 -1.17846 D9 2.88044 0.00061 0.00000 0.10589 0.10584 2.98629 D10 0.03224 -0.00025 0.00000 -0.09943 -0.09970 -0.06746 D11 1.84220 -0.00180 0.00000 -0.07990 -0.08019 1.76201 D12 -1.73945 -0.00042 0.00000 -0.12119 -0.12091 -1.86036 D13 -1.74793 0.00090 0.00000 -0.10472 -0.10471 -1.85264 D14 0.06203 -0.00065 0.00000 -0.08519 -0.08521 -0.02318 D15 2.76356 0.00073 0.00000 -0.12648 -0.12592 2.63764 D16 1.84315 -0.00094 0.00000 -0.06200 -0.06276 1.78040 D17 -2.63007 -0.00249 0.00000 -0.04247 -0.04325 -2.67333 D18 0.07146 -0.00111 0.00000 -0.08376 -0.08397 -0.01251 D19 -1.08332 0.00250 0.00000 0.03560 0.03595 -1.04737 D20 1.91880 0.00092 0.00000 0.00519 0.00567 1.92447 D21 -2.94897 0.00083 0.00000 -0.01419 -0.01429 -2.96326 D22 0.05315 -0.00075 0.00000 -0.04460 -0.04456 0.00859 D23 0.57774 -0.00078 0.00000 0.03580 0.03550 0.61324 D24 -2.70332 -0.00236 0.00000 0.00539 0.00523 -2.69810 D25 -3.07248 -0.00088 0.00000 0.06026 0.05992 -3.01256 D26 1.06663 -0.00056 0.00000 0.06740 0.06675 1.13338 D27 -0.93168 -0.00113 0.00000 0.06736 0.06684 -0.86484 D28 -0.94991 0.00014 0.00000 0.09193 0.09291 -0.85700 D29 -3.09398 0.00046 0.00000 0.09907 0.09974 -2.99424 D30 1.19090 -0.00011 0.00000 0.09903 0.09983 1.29072 D31 1.18994 0.00009 0.00000 0.07806 0.07819 1.26813 D32 -0.95414 0.00041 0.00000 0.08521 0.08502 -0.86911 D33 -2.95244 -0.00016 0.00000 0.08517 0.08511 -2.86733 D34 -1.93643 -0.00078 0.00000 -0.02318 -0.02330 -1.95973 D35 1.08064 -0.00273 0.00000 -0.04280 -0.04301 1.03763 D36 -0.08127 0.00138 0.00000 0.04550 0.04561 -0.03567 D37 2.93580 -0.00057 0.00000 0.02589 0.02589 2.96169 D38 2.68367 0.00228 0.00000 -0.01509 -0.01471 2.66896 D39 -0.58244 0.00033 0.00000 -0.03471 -0.03442 -0.61686 D40 0.01498 -0.00012 0.00000 -0.03120 -0.03109 -0.01612 D41 -2.98846 0.00126 0.00000 -0.00015 0.00003 -2.98842 D42 3.03180 -0.00177 0.00000 -0.05013 -0.04999 2.98181 D43 0.02836 -0.00039 0.00000 -0.01907 -0.01886 0.00950 Item Value Threshold Converged? Maximum Force 0.006767 0.000450 NO RMS Force 0.001913 0.000300 NO Maximum Displacement 0.222874 0.001800 NO RMS Displacement 0.061027 0.001200 NO Predicted change in Energy=-4.128416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744297 1.592906 -0.455279 2 6 0 1.392505 -0.144340 0.485395 3 6 0 -1.415616 -0.079486 0.450468 4 6 0 -0.633390 1.655831 -0.415431 5 1 0 1.341434 2.199919 0.240118 6 1 0 1.249879 1.345536 -1.401832 7 1 0 -1.121768 2.300688 0.331661 8 1 0 -1.231197 1.473420 -1.320087 9 1 0 -2.495061 0.048272 0.291133 10 1 0 2.482426 -0.071678 0.371211 11 6 0 -0.721791 -1.041632 -0.274216 12 1 0 -1.266006 -1.690649 -0.977407 13 6 0 0.670913 -1.081075 -0.250407 14 1 0 1.201750 -1.753690 -0.941266 15 1 0 1.010188 0.240814 1.442496 16 1 0 -1.055805 0.272459 1.429294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.079198 0.000000 3 C 2.877933 2.809087 0.000000 4 C 1.379699 2.855933 2.091168 0.000000 5 H 1.099370 2.357609 3.583471 2.150746 0.000000 6 H 1.101257 2.408671 3.544935 2.148482 1.853201 7 H 2.145327 3.510465 2.401186 1.101135 2.466962 8 H 2.159802 3.572215 2.362286 1.099567 3.095233 9 H 3.665579 3.897180 1.098596 2.559160 4.398965 10 H 2.544606 1.098292 3.898856 3.648480 2.545427 11 C 3.020428 2.419171 1.390066 2.702603 3.876737 12 H 3.885314 3.405662 2.158021 3.451803 4.839176 13 C 2.682822 1.392685 2.418265 3.036296 3.384544 14 H 3.412499 2.159109 3.404480 3.907566 4.128705 15 H 2.345294 1.100251 2.640310 2.855786 2.322398 16 H 2.921568 2.656857 1.100649 2.344176 3.297878 6 7 8 9 10 6 H 0.000000 7 H 3.089017 0.000000 8 H 2.485714 1.850572 0.000000 9 H 4.309710 2.638363 2.494881 0.000000 10 H 2.582896 4.315078 4.363348 4.979577 0.000000 11 C 3.295083 3.420259 2.771070 2.156849 3.409457 12 H 3.965883 4.203003 3.182762 2.478632 4.300067 13 C 2.747621 3.871541 3.359714 3.404715 2.164919 14 H 3.133630 4.843249 4.059184 4.293284 2.488351 15 H 3.060730 3.165798 3.764968 3.694520 1.847373 16 H 3.805646 2.307133 3.005355 1.848548 3.709049 11 12 13 14 15 11 C 0.000000 12 H 1.100850 0.000000 13 C 1.393465 2.156794 0.000000 14 H 2.156847 2.468825 1.100674 0.000000 15 H 2.755271 3.842855 2.174493 3.114010 0.000000 16 H 2.177233 3.112906 2.763151 3.849855 2.066277 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 -1.448049 0.647827 -0.281350 2 6 0 0.310479 1.408060 0.526542 3 6 0 0.417702 -1.398866 0.501289 4 6 0 -1.422186 -0.730838 -0.234602 5 1 0 -2.037800 1.210682 0.456215 6 1 0 -1.303325 1.161755 -1.244522 7 1 0 -1.978375 -1.253414 0.559165 8 1 0 -1.270504 -1.321917 -1.149297 9 1 0 0.345767 -2.485125 0.353716 10 1 0 0.162027 2.490668 0.416227 11 6 0 1.278598 -0.651491 -0.294057 12 1 0 1.906293 -1.158980 -1.042604 13 6 0 1.233145 0.741111 -0.275604 14 1 0 1.818490 1.308134 -1.015428 15 1 0 0.021744 1.008711 1.510262 16 1 0 0.117549 -1.055331 1.502948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4118974 3.9041556 2.4838395 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 142.4921764601 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999023 0.000242 0.011806 -0.042588 Ang= 5.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111346883269 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018339814 -0.008887701 0.001596092 2 6 -0.003953065 0.007826826 -0.006303083 3 6 0.002771637 0.009221939 -0.003821761 4 6 -0.020187748 -0.006087299 0.004460316 5 1 0.000363807 0.002238855 0.000412954 6 1 0.000039059 0.000211380 0.000041976 7 1 -0.000362938 0.000416482 0.000210462 8 1 0.001161232 0.001246989 -0.001978707 9 1 -0.000414522 -0.000216023 -0.000205090 10 1 0.000357135 -0.001051720 -0.000643473 11 6 0.005805369 -0.002052075 0.002349540 12 1 0.000305593 0.000312477 -0.000494164 13 6 -0.004036959 0.000945578 0.001277997 14 1 -0.000232070 -0.000250561 -0.000000288 15 1 0.000161493 -0.001817133 0.001901041 16 1 -0.000117837 -0.002058015 0.001196187 ------------------------------------------------------------------- Cartesian Forces: Max 0.020187748 RMS 0.004992079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015622185 RMS 0.002157796 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03471 0.00630 0.01093 0.01415 0.01844 Eigenvalues --- 0.02017 0.02180 0.02571 0.02681 0.02861 Eigenvalues --- 0.03026 0.03369 0.03534 0.03628 0.04747 Eigenvalues --- 0.05254 0.05446 0.06383 0.06695 0.07071 Eigenvalues --- 0.08356 0.09651 0.10990 0.11436 0.11750 Eigenvalues --- 0.13603 0.16780 0.19048 0.30487 0.30524 Eigenvalues --- 0.31984 0.32325 0.32603 0.34520 0.35189 Eigenvalues --- 0.35688 0.35948 0.35976 0.40088 0.41367 Eigenvalues --- 0.76758 2.37138 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D1 1 -0.50216 -0.46370 -0.25207 -0.21695 0.15502 D2 D13 D3 A3 D4 1 0.15207 -0.15200 0.15121 0.14834 0.13765 RFO step: Lambda0=1.678427740D-03 Lambda=-9.78609689D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03088232 RMS(Int)= 0.00052912 Iteration 2 RMS(Cart)= 0.00064513 RMS(Int)= 0.00017663 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92912 -0.00681 0.00000 0.05940 0.05929 3.98841 R2 2.60725 0.01562 0.00000 0.00128 0.00112 2.60837 R3 2.07751 0.00169 0.00000 0.00235 0.00235 2.07985 R4 2.08108 -0.00007 0.00000 -0.00209 -0.00209 2.07899 R5 2.07547 0.00035 0.00000 0.00177 0.00177 2.07725 R6 2.63179 -0.00157 0.00000 -0.01466 -0.01470 2.61709 R7 2.07917 0.00096 0.00000 0.00112 0.00112 2.08029 R8 3.95173 -0.00672 0.00000 0.05581 0.05580 4.00753 R9 2.07604 0.00041 0.00000 0.00024 0.00024 2.07628 R10 2.62684 0.00131 0.00000 -0.01020 -0.00999 2.61685 R11 2.07993 0.00037 0.00000 0.00060 0.00060 2.08052 R12 2.08084 0.00055 0.00000 -0.00258 -0.00258 2.07827 R13 2.07788 0.00079 0.00000 0.00125 0.00125 2.07914 R14 2.08030 -0.00002 0.00000 0.00122 0.00122 2.08153 R15 2.63327 -0.00455 0.00000 0.00592 0.00609 2.63935 R16 2.07997 0.00004 0.00000 0.00136 0.00136 2.08134 A1 1.91383 -0.00099 0.00000 0.01120 0.01045 1.92428 A2 1.57662 0.00121 0.00000 0.00665 0.00689 1.58351 A3 1.62888 0.00042 0.00000 -0.05056 -0.05006 1.57883 A4 2.09315 0.00009 0.00000 -0.00027 -0.00028 2.09287 A5 2.08690 -0.00036 0.00000 0.01220 0.01199 2.09889 A6 2.00242 0.00002 0.00000 0.00272 0.00246 2.00488 A7 1.77937 -0.00036 0.00000 0.00614 0.00634 1.78571 A8 1.73294 0.00070 0.00000 0.00270 0.00231 1.73524 A9 1.56354 0.00168 0.00000 -0.01777 -0.01764 1.54590 A10 2.09873 -0.00020 0.00000 -0.00465 -0.00449 2.09424 A11 1.99557 0.00033 0.00000 0.00243 0.00242 1.99798 A12 2.11181 -0.00098 0.00000 0.00596 0.00582 2.11764 A13 1.78338 -0.00051 0.00000 0.00931 0.00943 1.79281 A14 1.74345 0.00028 0.00000 -0.00977 -0.00995 1.73350 A15 1.55141 0.00172 0.00000 -0.01387 -0.01395 1.53746 A16 2.08899 0.00022 0.00000 0.00703 0.00707 2.09606 A17 1.99655 0.00018 0.00000 0.00456 0.00458 2.00113 A18 2.11974 -0.00104 0.00000 -0.00583 -0.00599 2.11375 A19 1.92584 -0.00174 0.00000 -0.00791 -0.00860 1.91723 A20 2.08195 0.00093 0.00000 0.00693 0.00666 2.08861 A21 2.10779 -0.00158 0.00000 -0.00437 -0.00437 2.10342 A22 1.60994 0.00049 0.00000 -0.02890 -0.02853 1.58140 A23 1.57044 0.00215 0.00000 0.01179 0.01203 1.58247 A24 1.99789 0.00033 0.00000 0.00947 0.00944 2.00733 A25 2.08786 -0.00053 0.00000 -0.00157 -0.00157 2.08629 A26 2.10545 0.00157 0.00000 0.01058 0.01056 2.11601 A27 2.08095 -0.00109 0.00000 -0.01021 -0.01023 2.07072 A28 2.10347 0.00086 0.00000 0.01111 0.01085 2.11431 A29 2.08606 -0.00011 0.00000 0.00031 0.00044 2.08649 A30 2.08127 -0.00071 0.00000 -0.01128 -0.01116 2.07011 D1 3.13036 -0.00102 0.00000 -0.06290 -0.06299 3.06737 D2 0.96954 -0.00094 0.00000 -0.06096 -0.06116 0.90838 D3 -1.14890 -0.00032 0.00000 -0.06394 -0.06404 -1.21294 D4 -1.02122 -0.00063 0.00000 -0.05778 -0.05778 -1.07900 D5 3.10115 -0.00055 0.00000 -0.05583 -0.05595 3.04520 D6 0.98271 0.00007 0.00000 -0.05881 -0.05883 0.92388 D7 0.98236 -0.00052 0.00000 -0.05629 -0.05631 0.92604 D8 -1.17846 -0.00044 0.00000 -0.05435 -0.05449 -1.23294 D9 2.98629 0.00018 0.00000 -0.05733 -0.05736 2.92893 D10 -0.06746 0.00051 0.00000 0.06181 0.06172 -0.00574 D11 1.76201 0.00045 0.00000 0.02361 0.02346 1.78546 D12 -1.86036 -0.00021 0.00000 0.05455 0.05463 -1.80573 D13 -1.85264 -0.00039 0.00000 0.04613 0.04617 -1.80647 D14 -0.02318 -0.00045 0.00000 0.00792 0.00790 -0.01527 D15 2.63764 -0.00111 0.00000 0.03887 0.03908 2.67672 D16 1.78040 0.00018 0.00000 0.01199 0.01176 1.79216 D17 -2.67333 0.00011 0.00000 -0.02622 -0.02650 -2.69982 D18 -0.01251 -0.00054 0.00000 0.00473 0.00467 -0.00783 D19 -1.04737 -0.00087 0.00000 0.00741 0.00752 -1.03986 D20 1.92447 -0.00071 0.00000 0.00720 0.00726 1.93174 D21 -2.96326 -0.00083 0.00000 -0.00013 -0.00004 -2.96330 D22 0.00859 -0.00067 0.00000 -0.00034 -0.00029 0.00830 D23 0.61324 0.00135 0.00000 -0.01072 -0.01077 0.60247 D24 -2.69810 0.00151 0.00000 -0.01093 -0.01102 -2.70912 D25 -3.01256 0.00094 0.00000 -0.04862 -0.04850 -3.06107 D26 1.13338 0.00018 0.00000 -0.04062 -0.04078 1.09260 D27 -0.86484 -0.00025 0.00000 -0.05010 -0.05008 -0.91493 D28 -0.85700 0.00110 0.00000 -0.04140 -0.04131 -0.89831 D29 -2.99424 0.00034 0.00000 -0.03340 -0.03359 -3.02783 D30 1.29072 -0.00009 0.00000 -0.04288 -0.04289 1.24783 D31 1.26813 0.00040 0.00000 -0.05085 -0.05067 1.21746 D32 -0.86911 -0.00036 0.00000 -0.04285 -0.04295 -0.91206 D33 -2.86733 -0.00079 0.00000 -0.05233 -0.05225 -2.91958 D34 -1.95973 0.00098 0.00000 0.01327 0.01324 -1.94649 D35 1.03763 0.00057 0.00000 0.00278 0.00270 1.04032 D36 -0.03567 0.00064 0.00000 0.02082 0.02080 -0.01487 D37 2.96169 0.00023 0.00000 0.01033 0.01025 2.97195 D38 2.66896 -0.00102 0.00000 0.03729 0.03730 2.70626 D39 -0.61686 -0.00143 0.00000 0.02680 0.02675 -0.59011 D40 -0.01612 0.00027 0.00000 0.01234 0.01231 -0.00381 D41 -2.98842 0.00006 0.00000 0.01144 0.01146 -2.97696 D42 2.98181 -0.00009 0.00000 0.00259 0.00254 2.98435 D43 0.00950 -0.00030 0.00000 0.00169 0.00170 0.01120 Item Value Threshold Converged? Maximum Force 0.015622 0.000450 NO RMS Force 0.002158 0.000300 NO Maximum Displacement 0.086849 0.001800 NO RMS Displacement 0.030830 0.001200 NO Predicted change in Energy= 3.738934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740322 1.618783 -0.439575 2 6 0 1.406983 -0.162658 0.475062 3 6 0 -1.422905 -0.082631 0.463769 4 6 0 -0.639133 1.666678 -0.443404 5 1 0 1.308385 2.220515 0.286076 6 1 0 1.288674 1.362749 -1.358320 7 1 0 -1.164004 2.296242 0.289846 8 1 0 -1.202885 1.457072 -1.364685 9 1 0 -2.506011 0.036047 0.322406 10 1 0 2.496006 -0.103285 0.337894 11 6 0 -0.729196 -1.039577 -0.257781 12 1 0 -1.273175 -1.688484 -0.962267 13 6 0 0.666860 -1.080936 -0.250847 14 1 0 1.178066 -1.753360 -0.957664 15 1 0 1.046573 0.229569 1.438451 16 1 0 -1.041802 0.290573 1.426890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110575 0.000000 3 C 2.896618 2.831042 0.000000 4 C 1.380291 2.894243 2.120695 0.000000 5 H 1.100611 2.392686 3.577150 2.152138 0.000000 6 H 1.100153 2.387918 3.572366 2.155431 1.854775 7 H 2.148828 3.562369 2.399233 1.099771 2.473551 8 H 2.158247 3.580447 2.400487 1.100231 3.100699 9 H 3.691118 3.921010 1.098721 2.594351 4.395774 10 H 2.579225 1.099231 3.920986 3.684059 2.610206 11 C 3.042928 2.422666 1.384779 2.714109 3.882746 12 H 3.907096 3.402545 2.152850 3.453744 4.847998 13 C 2.707305 1.384905 2.423718 3.048292 3.405792 14 H 3.439678 2.153007 3.402477 3.906832 4.165999 15 H 2.355990 1.100844 2.673163 2.906591 2.315249 16 H 2.902378 2.666073 1.100965 2.356652 3.248000 6 7 8 9 10 6 H 0.000000 7 H 3.098950 0.000000 8 H 2.493352 1.855584 0.000000 9 H 4.357134 2.628788 2.561976 0.000000 10 H 2.546379 4.376724 4.360651 5.003981 0.000000 11 C 3.324780 3.408320 2.771799 2.156539 3.410776 12 H 4.003743 4.178248 3.171972 2.478766 4.290688 13 C 2.754042 3.879401 3.343361 3.412241 2.155967 14 H 3.143707 4.841575 4.017644 4.291035 2.477535 15 H 3.027316 3.236833 3.797946 3.728789 1.850101 16 H 3.786566 2.308790 3.029778 1.851642 3.722515 11 12 13 14 15 11 C 0.000000 12 H 1.101497 0.000000 13 C 1.396686 2.153827 0.000000 14 H 2.153362 2.452104 1.101396 0.000000 15 H 2.764289 3.850145 2.171483 3.112983 0.000000 16 H 2.169134 3.110993 2.759596 3.845981 2.089298 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 -1.458032 0.675971 -0.254519 2 6 0 0.363133 1.417428 0.512376 3 6 0 0.396783 -1.413414 0.510023 4 6 0 -1.450343 -0.704298 -0.253277 5 1 0 -2.021586 1.222387 0.516962 6 1 0 -1.299446 1.230376 -1.191441 7 1 0 -1.996873 -1.251012 0.528967 8 1 0 -1.293296 -1.262966 -1.188015 9 1 0 0.310896 -2.500987 0.379657 10 1 0 0.248945 2.502611 0.379530 11 6 0 1.263484 -0.684799 -0.287199 12 1 0 1.874759 -1.205168 -1.041423 13 6 0 1.248866 0.711808 -0.284832 14 1 0 1.840768 1.246698 -1.044186 15 1 0 0.064932 1.045524 1.504657 16 1 0 0.087564 -1.043646 1.499861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779416 3.8604979 2.4527450 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 142.1936842493 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000621 -0.002888 0.010994 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111750049302 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 0.005342334 -0.000677945 -0.000880830 2 6 -0.001494976 -0.000415316 -0.000893818 3 6 0.002515697 -0.000474224 -0.001175651 4 6 -0.005049419 -0.000803508 0.000005522 5 1 -0.000065424 -0.000213244 0.000367035 6 1 -0.000477056 0.000378290 -0.000412634 7 1 -0.000590329 0.000203178 0.000400411 8 1 0.000732164 -0.000156587 0.000122941 9 1 0.000335661 0.000404407 -0.000644585 10 1 -0.000327898 0.000136209 -0.000483633 11 6 -0.000943153 0.000699323 0.002345927 12 1 0.000192440 0.000353388 -0.000576988 13 6 0.000326319 0.001599704 0.001540612 14 1 -0.000080072 0.000019026 -0.000255402 15 1 -0.000180968 -0.000599617 0.000273478 16 1 -0.000235319 -0.000453083 0.000267616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005342334 RMS 0.001316961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003819265 RMS 0.000651324 Search for a saddle point. Step number 17 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03388 0.00676 0.01222 0.01471 0.01873 Eigenvalues --- 0.01995 0.02150 0.02575 0.02665 0.02947 Eigenvalues --- 0.03279 0.03370 0.03523 0.03592 0.04728 Eigenvalues --- 0.05161 0.05443 0.06285 0.06683 0.07061 Eigenvalues --- 0.08410 0.09637 0.10981 0.11379 0.11667 Eigenvalues --- 0.13517 0.16695 0.19046 0.30490 0.30524 Eigenvalues --- 0.31991 0.32373 0.32611 0.34516 0.35186 Eigenvalues --- 0.35691 0.35951 0.35976 0.40306 0.41371 Eigenvalues --- 0.76787 2.37264 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D13 1 0.51024 0.45216 0.26791 0.21536 0.16490 D1 D4 D2 D3 D7 1 -0.15488 -0.14717 -0.14501 -0.14474 -0.13831 RFO step: Lambda0=6.974569106D-06 Lambda=-1.82279523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00733327 RMS(Int)= 0.00006121 Iteration 2 RMS(Cart)= 0.00005604 RMS(Int)= 0.00002661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98841 -0.00044 0.00000 0.00852 0.00852 3.99693 R2 2.60837 0.00382 0.00000 0.00281 0.00282 2.61119 R3 2.07985 0.00009 0.00000 -0.00030 -0.00030 2.07955 R4 2.07899 0.00002 0.00000 -0.00064 -0.00064 2.07834 R5 2.07725 -0.00026 0.00000 -0.00052 -0.00052 2.07672 R6 2.61709 -0.00219 0.00000 -0.00715 -0.00716 2.60993 R7 2.08029 0.00008 0.00000 0.00001 0.00001 2.08030 R8 4.00753 -0.00115 0.00000 -0.00297 -0.00296 4.00457 R9 2.07628 -0.00020 0.00000 0.00016 0.00016 2.07645 R10 2.61685 -0.00253 0.00000 -0.00854 -0.00854 2.60831 R11 2.08052 0.00000 0.00000 -0.00040 -0.00040 2.08012 R12 2.07827 0.00067 0.00000 0.00114 0.00114 2.07940 R13 2.07914 -0.00045 0.00000 -0.00112 -0.00112 2.07802 R14 2.08153 0.00007 0.00000 0.00068 0.00068 2.08221 R15 2.63935 -0.00079 0.00000 0.00027 0.00027 2.63962 R16 2.08134 0.00012 0.00000 0.00059 0.00059 2.08193 A1 1.92428 -0.00103 0.00000 -0.00752 -0.00753 1.91675 A2 1.58351 0.00016 0.00000 -0.00447 -0.00452 1.57899 A3 1.57883 0.00091 0.00000 0.00712 0.00712 1.58595 A4 2.09287 0.00023 0.00000 -0.00382 -0.00387 2.08900 A5 2.09889 -0.00037 0.00000 -0.00075 -0.00073 2.09816 A6 2.00488 0.00018 0.00000 0.00749 0.00750 2.01238 A7 1.78571 -0.00067 0.00000 -0.01385 -0.01387 1.77184 A8 1.73524 0.00027 0.00000 -0.00237 -0.00240 1.73285 A9 1.54590 0.00061 0.00000 0.00942 0.00943 1.55532 A10 2.09424 0.00001 0.00000 -0.00169 -0.00177 2.09247 A11 1.99798 0.00021 0.00000 0.00268 0.00271 2.00070 A12 2.11764 -0.00031 0.00000 0.00205 0.00205 2.11969 A13 1.79281 -0.00091 0.00000 -0.01891 -0.01895 1.77385 A14 1.73350 0.00040 0.00000 -0.00104 -0.00108 1.73243 A15 1.53746 0.00055 0.00000 0.01237 0.01233 1.54979 A16 2.09606 -0.00007 0.00000 -0.00311 -0.00323 2.09283 A17 2.00113 0.00007 0.00000 -0.00253 -0.00247 1.99866 A18 2.11375 -0.00002 0.00000 0.00918 0.00916 2.12291 A19 1.91723 -0.00036 0.00000 0.00322 0.00324 1.92048 A20 2.08861 0.00049 0.00000 0.00027 0.00026 2.08887 A21 2.10342 -0.00052 0.00000 -0.00163 -0.00163 2.10179 A22 1.58140 -0.00012 0.00000 -0.00990 -0.00990 1.57150 A23 1.58247 0.00038 0.00000 0.00225 0.00224 1.58471 A24 2.00733 0.00010 0.00000 0.00335 0.00335 2.01068 A25 2.08629 0.00008 0.00000 -0.00001 -0.00007 2.08622 A26 2.11601 0.00018 0.00000 -0.00100 -0.00100 2.11501 A27 2.07072 -0.00031 0.00000 -0.00121 -0.00127 2.06946 A28 2.11431 0.00040 0.00000 -0.00058 -0.00057 2.11374 A29 2.08649 -0.00009 0.00000 0.00189 0.00188 2.08837 A30 2.07011 -0.00032 0.00000 -0.00189 -0.00190 2.06821 D1 3.06737 -0.00029 0.00000 -0.00555 -0.00553 3.06184 D2 0.90838 -0.00018 0.00000 0.00194 0.00192 0.91030 D3 -1.21294 0.00001 0.00000 -0.00167 -0.00169 -1.21463 D4 -1.07900 -0.00023 0.00000 -0.01360 -0.01355 -1.09255 D5 3.04520 -0.00011 0.00000 -0.00611 -0.00611 3.03909 D6 0.92388 0.00007 0.00000 -0.00971 -0.00971 0.91417 D7 0.92604 -0.00003 0.00000 -0.00604 -0.00601 0.92004 D8 -1.23294 0.00008 0.00000 0.00145 0.00144 -1.23150 D9 2.92893 0.00027 0.00000 -0.00215 -0.00217 2.92676 D10 -0.00574 -0.00012 0.00000 0.00186 0.00186 -0.00388 D11 1.78546 -0.00026 0.00000 -0.00828 -0.00828 1.77718 D12 -1.80573 -0.00009 0.00000 -0.00239 -0.00239 -1.80812 D13 -1.80647 0.00027 0.00000 0.01455 0.01454 -1.79193 D14 -0.01527 0.00012 0.00000 0.00442 0.00441 -0.01087 D15 2.67672 0.00030 0.00000 0.01031 0.01029 2.68701 D16 1.79216 0.00013 0.00000 0.00535 0.00535 1.79751 D17 -2.69982 -0.00001 0.00000 -0.00479 -0.00478 -2.70461 D18 -0.00783 0.00016 0.00000 0.00110 0.00110 -0.00673 D19 -1.03986 -0.00053 0.00000 -0.00893 -0.00893 -1.04878 D20 1.93174 -0.00064 0.00000 -0.01314 -0.01314 1.91860 D21 -2.96330 0.00010 0.00000 0.01020 0.01021 -2.95309 D22 0.00830 -0.00001 0.00000 0.00600 0.00600 0.01429 D23 0.60247 0.00030 0.00000 0.00123 0.00124 0.60371 D24 -2.70912 0.00019 0.00000 -0.00297 -0.00298 -2.71209 D25 -3.06107 0.00045 0.00000 0.00631 0.00624 -3.05482 D26 1.09260 0.00006 0.00000 0.00952 0.00947 1.10207 D27 -0.91493 -0.00004 0.00000 0.00631 0.00626 -0.90866 D28 -0.89831 0.00021 0.00000 -0.00407 -0.00407 -0.90238 D29 -3.02783 -0.00018 0.00000 -0.00086 -0.00085 -3.02867 D30 1.24783 -0.00028 0.00000 -0.00407 -0.00406 1.24378 D31 1.21746 0.00031 0.00000 0.00731 0.00732 1.22478 D32 -0.91206 -0.00008 0.00000 0.01052 0.01055 -0.90151 D33 -2.91958 -0.00018 0.00000 0.00731 0.00734 -2.91224 D34 -1.94649 0.00081 0.00000 0.01711 0.01711 -1.92938 D35 1.04032 0.00041 0.00000 0.00023 0.00022 1.04054 D36 -0.01487 -0.00006 0.00000 -0.00793 -0.00792 -0.02279 D37 2.97195 -0.00046 0.00000 -0.02481 -0.02481 2.94714 D38 2.70626 -0.00009 0.00000 0.00125 0.00123 2.70749 D39 -0.59011 -0.00048 0.00000 -0.01564 -0.01566 -0.60577 D40 -0.00381 0.00004 0.00000 0.00659 0.00658 0.00277 D41 -2.97696 0.00012 0.00000 0.01040 0.01039 -2.96657 D42 2.98435 -0.00032 0.00000 -0.01004 -0.01005 2.97430 D43 0.01120 -0.00024 0.00000 -0.00623 -0.00624 0.00496 Item Value Threshold Converged? Maximum Force 0.003819 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.022043 0.001800 NO RMS Displacement 0.007351 0.001200 NO Predicted change in Energy=-8.806695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742889 1.619189 -0.444824 2 6 0 1.405169 -0.164695 0.478608 3 6 0 -1.418667 -0.083487 0.468945 4 6 0 -0.638258 1.661137 -0.446449 5 1 0 1.305537 2.217788 0.287365 6 1 0 1.290027 1.365921 -1.364652 7 1 0 -1.165347 2.284845 0.291105 8 1 0 -1.200746 1.448299 -1.367055 9 1 0 -2.498211 0.047712 0.311625 10 1 0 2.492091 -0.097865 0.330833 11 6 0 -0.729445 -1.038939 -0.250223 12 1 0 -1.273342 -1.679237 -0.963160 13 6 0 0.666811 -1.078744 -0.247220 14 1 0 1.175233 -1.745857 -0.961524 15 1 0 1.048812 0.223521 1.445130 16 1 0 -1.049796 0.287708 1.437347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115085 0.000000 3 C 2.899380 2.825021 0.000000 4 C 1.381785 2.892229 2.119126 0.000000 5 H 1.100453 2.392222 3.570733 2.150973 0.000000 6 H 1.099813 2.398677 3.577693 2.156046 1.858784 7 H 2.150826 3.555694 2.388472 1.100372 2.471796 8 H 2.158108 3.577571 2.400991 1.099640 3.100109 9 H 3.680555 3.912720 1.098808 2.576284 4.379306 10 H 2.570920 1.098955 3.913223 3.673873 2.602316 11 C 3.044877 2.419106 1.380260 2.708732 3.877683 12 H 3.900445 3.398081 2.149061 3.439247 4.837483 13 C 2.706230 1.381117 2.419225 3.041356 3.400129 14 H 3.431826 2.151028 3.396768 3.893797 4.157786 15 H 2.369262 1.100848 2.671263 2.913935 2.320222 16 H 2.920468 2.674080 1.100752 2.367352 3.255037 6 7 8 9 10 6 H 0.000000 7 H 3.100776 0.000000 8 H 2.492136 1.857568 0.000000 9 H 4.347221 2.604172 2.542249 0.000000 10 H 2.542105 4.365288 4.348619 4.992462 0.000000 11 C 3.332202 3.395672 2.766910 2.150586 3.406103 12 H 4.000630 4.159182 3.154344 2.471384 4.284115 13 C 2.759246 3.867859 3.335828 3.405669 2.151259 14 H 3.139881 4.826381 4.001545 4.281587 2.473899 15 H 3.042718 3.237797 3.803811 3.727884 1.851486 16 H 3.806378 2.305598 3.038821 1.850069 3.730684 11 12 13 14 15 11 C 0.000000 12 H 1.101856 0.000000 13 C 1.396827 2.153452 0.000000 14 H 2.152552 2.449481 1.101709 0.000000 15 H 2.762286 3.848733 2.169301 3.112300 0.000000 16 H 2.170371 3.111476 2.766170 3.852366 2.099604 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 -1.468671 0.660779 -0.253789 2 6 0 0.350377 1.418806 0.514353 3 6 0 0.416181 -1.405446 0.510705 4 6 0 -1.438440 -0.720674 -0.252293 5 1 0 -2.031274 1.194521 0.526975 6 1 0 -1.323597 1.216563 -1.191683 7 1 0 -1.968676 -1.276467 0.535592 8 1 0 -1.275727 -1.275109 -1.187887 9 1 0 0.328598 -2.490994 0.364786 10 1 0 0.214546 2.500158 0.373180 11 6 0 1.269602 -0.670397 -0.287102 12 1 0 1.874357 -1.183163 -1.052234 13 6 0 1.236567 0.726039 -0.287036 14 1 0 1.812945 1.265546 -1.055465 15 1 0 0.065048 1.046711 1.510344 16 1 0 0.110085 -1.052408 1.507361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3818869 3.8655996 2.4590297 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 142.2531096574 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000284 -0.001304 -0.005905 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111682653087 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.001495765 -0.000164174 -0.000109718 2 6 0.001252094 0.001149704 0.000362546 3 6 -0.001392633 0.001822258 0.000828385 4 6 -0.001945409 0.000289565 0.000348885 5 1 0.000352218 -0.000224994 -0.000013935 6 1 -0.000213155 0.000214315 -0.000022471 7 1 -0.000308405 0.000283977 -0.000148939 8 1 0.000436790 -0.000126098 -0.000045353 9 1 -0.000316525 -0.000045137 0.000017137 10 1 0.000174319 -0.000009126 0.000080206 11 6 0.000328006 -0.001674766 -0.000479217 12 1 0.000257005 0.000083993 -0.000358832 13 6 -0.000256578 -0.001187612 -0.000111845 14 1 -0.000049857 0.000011601 -0.000153758 15 1 -0.000236560 -0.000119781 -0.000124116 16 1 0.000422925 -0.000303725 -0.000068975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945409 RMS 0.000665632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132462 RMS 0.000379942 Search for a saddle point. Step number 18 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03590 0.00662 0.01188 0.01648 0.01803 Eigenvalues --- 0.01966 0.02190 0.02571 0.02724 0.02935 Eigenvalues --- 0.02969 0.03329 0.03518 0.03801 0.04698 Eigenvalues --- 0.05070 0.05461 0.06375 0.06639 0.07064 Eigenvalues --- 0.08602 0.09612 0.10947 0.11180 0.11657 Eigenvalues --- 0.13353 0.16692 0.19029 0.30500 0.30545 Eigenvalues --- 0.31990 0.32518 0.32613 0.34480 0.35186 Eigenvalues --- 0.35703 0.35950 0.36010 0.41306 0.41463 Eigenvalues --- 0.77025 2.37215 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D13 1 -0.51548 -0.45741 -0.28304 -0.21195 -0.17540 D1 D4 D2 D7 D5 1 0.14931 0.14638 0.14030 0.13838 0.13738 RFO step: Lambda0=2.443885770D-07 Lambda=-5.03002166D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00372300 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99693 0.00013 0.00000 0.00067 0.00067 3.99760 R2 2.61119 0.00192 0.00000 0.00098 0.00098 2.61218 R3 2.07955 0.00005 0.00000 -0.00017 -0.00017 2.07938 R4 2.07834 -0.00014 0.00000 -0.00053 -0.00053 2.07781 R5 2.07672 0.00016 0.00000 -0.00011 -0.00011 2.07661 R6 2.60993 0.00141 0.00000 0.00427 0.00426 2.61420 R7 2.08030 -0.00007 0.00000 -0.00002 -0.00002 2.08028 R8 4.00457 0.00021 0.00000 0.00017 0.00017 4.00474 R9 2.07645 0.00030 0.00000 0.00012 0.00012 2.07656 R10 2.60831 0.00213 0.00000 0.00701 0.00701 2.61532 R11 2.08012 -0.00002 0.00000 -0.00028 -0.00028 2.07984 R12 2.07940 0.00021 0.00000 -0.00021 -0.00021 2.07919 R13 2.07802 -0.00016 0.00000 -0.00008 -0.00008 2.07794 R14 2.08221 0.00006 0.00000 -0.00020 -0.00020 2.08200 R15 2.63962 0.00061 0.00000 -0.00071 -0.00071 2.63891 R16 2.08193 0.00007 0.00000 0.00021 0.00021 2.08213 A1 1.91675 0.00029 0.00000 0.00281 0.00280 1.91955 A2 1.57899 -0.00030 0.00000 -0.00588 -0.00588 1.57311 A3 1.58595 0.00003 0.00000 0.00181 0.00182 1.58776 A4 2.08900 0.00024 0.00000 0.00008 0.00009 2.08909 A5 2.09816 -0.00020 0.00000 -0.00032 -0.00033 2.09784 A6 2.01238 -0.00006 0.00000 0.00073 0.00073 2.01311 A7 1.77184 0.00015 0.00000 0.00330 0.00331 1.77515 A8 1.73285 0.00005 0.00000 -0.00129 -0.00129 1.73156 A9 1.55532 -0.00016 0.00000 0.00038 0.00037 1.55570 A10 2.09247 0.00003 0.00000 0.00112 0.00112 2.09359 A11 2.00070 0.00008 0.00000 0.00279 0.00279 2.00349 A12 2.11969 -0.00014 0.00000 -0.00491 -0.00491 2.11477 A13 1.77385 0.00007 0.00000 -0.00336 -0.00336 1.77049 A14 1.73243 0.00005 0.00000 -0.00035 -0.00035 1.73208 A15 1.54979 0.00001 0.00000 0.00544 0.00545 1.55524 A16 2.09283 0.00010 0.00000 -0.00012 -0.00012 2.09270 A17 1.99866 0.00017 0.00000 0.00505 0.00505 2.00371 A18 2.12291 -0.00033 0.00000 -0.00560 -0.00560 2.11731 A19 1.92048 -0.00003 0.00000 -0.00082 -0.00083 1.91965 A20 2.08887 0.00026 0.00000 0.00201 0.00200 2.09087 A21 2.10179 -0.00035 0.00000 -0.00382 -0.00381 2.09798 A22 1.57150 0.00002 0.00000 0.00200 0.00200 1.57350 A23 1.58471 0.00014 0.00000 -0.00052 -0.00053 1.58418 A24 2.01068 0.00004 0.00000 0.00173 0.00173 2.01241 A25 2.08622 0.00027 0.00000 -0.00047 -0.00048 2.08574 A26 2.11501 0.00005 0.00000 0.00012 0.00012 2.11513 A27 2.06946 -0.00034 0.00000 -0.00089 -0.00091 2.06855 A28 2.11374 0.00020 0.00000 0.00152 0.00152 2.11526 A29 2.08837 -0.00003 0.00000 -0.00134 -0.00134 2.08702 A30 2.06821 -0.00021 0.00000 -0.00118 -0.00119 2.06703 D1 3.06184 -0.00004 0.00000 0.00459 0.00460 3.06644 D2 0.91030 -0.00014 0.00000 0.00276 0.00276 0.91306 D3 -1.21463 0.00002 0.00000 0.00779 0.00779 -1.20683 D4 -1.09255 0.00016 0.00000 0.00281 0.00281 -1.08974 D5 3.03909 0.00005 0.00000 0.00098 0.00098 3.04007 D6 0.91417 0.00022 0.00000 0.00601 0.00601 0.92018 D7 0.92004 0.00009 0.00000 0.00345 0.00345 0.92348 D8 -1.23150 -0.00001 0.00000 0.00161 0.00161 -1.22989 D9 2.92676 0.00015 0.00000 0.00665 0.00664 2.93340 D10 -0.00388 -0.00005 0.00000 -0.00510 -0.00510 -0.00899 D11 1.77718 0.00008 0.00000 -0.00215 -0.00215 1.77503 D12 -1.80812 -0.00003 0.00000 -0.00191 -0.00191 -1.81004 D13 -1.79193 0.00002 0.00000 0.00036 0.00036 -1.79157 D14 -0.01087 0.00015 0.00000 0.00331 0.00331 -0.00756 D15 2.68701 0.00004 0.00000 0.00355 0.00355 2.69057 D16 1.79751 0.00008 0.00000 -0.00106 -0.00106 1.79645 D17 -2.70461 0.00022 0.00000 0.00189 0.00189 -2.70272 D18 -0.00673 0.00011 0.00000 0.00214 0.00213 -0.00460 D19 -1.04878 0.00035 0.00000 0.00461 0.00461 -1.04417 D20 1.91860 0.00011 0.00000 -0.00222 -0.00222 1.91638 D21 -2.95309 0.00012 0.00000 0.00104 0.00104 -2.95204 D22 0.01429 -0.00012 0.00000 -0.00578 -0.00578 0.00851 D23 0.60371 0.00016 0.00000 0.00320 0.00320 0.60691 D24 -2.71209 -0.00008 0.00000 -0.00362 -0.00362 -2.71571 D25 -3.05482 0.00019 0.00000 0.00605 0.00605 -3.04878 D26 1.10207 -0.00010 0.00000 0.00320 0.00319 1.10527 D27 -0.90866 -0.00014 0.00000 0.00144 0.00143 -0.90723 D28 -0.90238 0.00033 0.00000 0.00469 0.00468 -0.89770 D29 -3.02867 0.00005 0.00000 0.00183 0.00183 -3.02684 D30 1.24378 0.00001 0.00000 0.00007 0.00007 1.24385 D31 1.22478 0.00000 0.00000 -0.00006 -0.00006 1.22473 D32 -0.90151 -0.00028 0.00000 -0.00291 -0.00291 -0.90441 D33 -2.91224 -0.00033 0.00000 -0.00467 -0.00467 -2.91691 D34 -1.92938 0.00005 0.00000 0.01099 0.01099 -1.91840 D35 1.04054 -0.00019 0.00000 0.00245 0.00245 1.04299 D36 -0.02279 0.00020 0.00000 0.00663 0.00663 -0.01616 D37 2.94714 -0.00004 0.00000 -0.00190 -0.00191 2.94523 D38 2.70749 0.00008 0.00000 0.00590 0.00590 2.71339 D39 -0.60577 -0.00016 0.00000 -0.00264 -0.00264 -0.60841 D40 0.00277 -0.00007 0.00000 -0.00551 -0.00551 -0.00274 D41 -2.96657 0.00015 0.00000 0.00126 0.00126 -2.96532 D42 2.97430 -0.00025 0.00000 -0.01393 -0.01393 2.96037 D43 0.00496 -0.00003 0.00000 -0.00716 -0.00716 -0.00220 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.014022 0.001800 NO RMS Displacement 0.003723 0.001200 NO Predicted change in Energy=-2.506032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741267 1.617419 -0.447360 2 6 0 1.408074 -0.163154 0.480006 3 6 0 -1.420418 -0.082276 0.470605 4 6 0 -0.640301 1.662480 -0.444997 5 1 0 1.307362 2.213430 0.284146 6 1 0 1.284734 1.363211 -1.368766 7 1 0 -1.165706 2.287859 0.292174 8 1 0 -1.202352 1.448572 -1.365569 9 1 0 -2.499244 0.050792 0.309531 10 1 0 2.495150 -0.097389 0.333335 11 6 0 -0.728171 -1.039859 -0.249951 12 1 0 -1.269737 -1.673301 -0.970581 13 6 0 0.667673 -1.080513 -0.243861 14 1 0 1.176208 -1.746697 -0.959117 15 1 0 1.048252 0.224643 1.445397 16 1 0 -1.050034 0.282081 1.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115439 0.000000 3 C 2.899052 2.829664 0.000000 4 C 1.382304 2.895585 2.119218 0.000000 5 H 1.100361 2.386767 3.570128 2.151415 0.000000 6 H 1.099531 2.400617 3.576390 2.156078 1.858898 7 H 2.152428 3.559086 2.390451 1.100259 2.474200 8 H 2.156217 3.580243 2.400539 1.099596 3.099231 9 H 3.678058 3.916882 1.098871 2.573426 4.378115 10 H 2.574132 1.098896 3.918003 3.678857 2.598681 11 C 3.042917 2.421775 1.383969 2.710793 3.874602 12 H 3.891880 3.399326 2.151995 3.435093 4.829333 13 C 2.706597 1.383374 2.422203 3.045532 3.396771 14 H 3.430503 2.152312 3.399540 3.896988 4.152772 15 H 2.369935 1.100835 2.671844 2.914134 2.317524 16 H 2.925278 2.676521 1.100605 2.372727 3.259664 6 7 8 9 10 6 H 0.000000 7 H 3.101347 0.000000 8 H 2.488553 1.858456 0.000000 9 H 4.342535 2.604438 2.538046 0.000000 10 H 2.548648 4.369550 4.352907 4.996648 0.000000 11 C 3.328405 3.399859 2.767985 2.153888 3.408559 12 H 3.988017 4.158866 3.147483 2.474443 4.284632 13 C 2.760066 3.872279 3.339386 3.408146 2.153917 14 H 3.138650 4.829900 4.004060 4.283618 2.475936 15 H 3.044959 3.238579 3.803256 3.728960 1.853078 16 H 3.809721 2.314304 3.043015 1.852999 3.733489 11 12 13 14 15 11 C 0.000000 12 H 1.101749 0.000000 13 C 1.396450 2.152459 0.000000 14 H 2.151558 2.447073 1.101817 0.000000 15 H 2.762037 3.848663 2.168378 3.111952 0.000000 16 H 2.170243 3.112367 2.765043 3.851231 2.099077 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 -1.454064 0.688011 -0.256037 2 6 0 0.377077 1.414617 0.514709 3 6 0 0.387715 -1.415025 0.511813 4 6 0 -1.453802 -0.694280 -0.250044 5 1 0 -2.003010 1.236409 0.524163 6 1 0 -1.297897 1.237011 -1.195813 7 1 0 -1.996008 -1.237742 0.538139 8 1 0 -1.301740 -1.251518 -1.185712 9 1 0 0.276434 -2.498016 0.362605 10 1 0 0.263616 2.498602 0.374433 11 6 0 1.256720 -0.693997 -0.288387 12 1 0 1.843076 -1.216637 -1.060971 13 6 0 1.252333 0.702443 -0.285577 14 1 0 1.837605 1.230424 -1.055443 15 1 0 0.085699 1.044951 1.509838 16 1 0 0.096351 -1.054099 1.509897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735956 3.8637235 2.4567558 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 142.2119062690 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000161 -0.000104 0.009722 Ang= 1.11 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) = 0.111666294066 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001737238 -0.000521631 0.000671197 2 6 -0.000881287 -0.000055512 -0.000678811 3 6 0.001150156 -0.000286810 -0.001505543 4 6 -0.001904462 -0.000820880 0.000508054 5 1 0.000355759 0.000108996 -0.000133310 6 1 -0.000135314 0.000177492 -0.000137528 7 1 -0.000204801 0.000218344 -0.000150952 8 1 0.000176808 0.000061409 -0.000068179 9 1 -0.000035296 -0.000147183 0.000189875 10 1 -0.000046053 0.000013833 0.000013527 11 6 -0.000943484 0.001203692 0.001028437 12 1 0.000106830 -0.000123487 0.000001530 13 6 0.000460939 0.000399867 0.000319360 14 1 -0.000000551 -0.000069077 0.000045334 15 1 0.000069158 -0.000053492 -0.000019765 16 1 0.000094361 -0.000105561 -0.000083225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904462 RMS 0.000605356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001590011 RMS 0.000293047 Search for a saddle point. Step number 19 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 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03544 0.00448 0.00892 0.01660 0.01974 Eigenvalues --- 0.01987 0.02279 0.02690 0.02783 0.02929 Eigenvalues --- 0.03274 0.03486 0.03559 0.03794 0.04562 Eigenvalues --- 0.04871 0.05477 0.06553 0.06652 0.07076 Eigenvalues --- 0.08666 0.09575 0.10894 0.11063 0.11665 Eigenvalues --- 0.13170 0.16715 0.19045 0.30500 0.30541 Eigenvalues --- 0.32001 0.32611 0.32701 0.34450 0.35186 Eigenvalues --- 0.35714 0.35952 0.36054 0.41337 0.43497 Eigenvalues --- 0.77230 2.37484 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D3 1 -0.49387 -0.46336 -0.23596 -0.21878 0.16527 D1 D2 D9 D7 D13 1 0.16275 0.15085 0.14784 0.14532 -0.14391 RFO step: Lambda0=7.872453630D-06 Lambda=-2.92394571D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00364740 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99760 -0.00054 0.00000 0.00820 0.00820 4.00580 R2 2.61218 0.00157 0.00000 0.00127 0.00127 2.61345 R3 2.07938 0.00015 0.00000 -0.00034 -0.00034 2.07904 R4 2.07781 0.00001 0.00000 0.00036 0.00036 2.07818 R5 2.07661 -0.00005 0.00000 -0.00019 -0.00019 2.07642 R6 2.61420 -0.00078 0.00000 -0.00474 -0.00474 2.60946 R7 2.08028 -0.00006 0.00000 -0.00019 -0.00019 2.08009 R8 4.00474 -0.00066 0.00000 -0.00066 -0.00065 4.00409 R9 2.07656 -0.00001 0.00000 0.00032 0.00032 2.07688 R10 2.61532 -0.00159 0.00000 -0.00682 -0.00681 2.60851 R11 2.07984 -0.00008 0.00000 0.00022 0.00022 2.08006 R12 2.07919 0.00012 0.00000 0.00030 0.00030 2.07949 R13 2.07794 -0.00005 0.00000 0.00008 0.00008 2.07802 R14 2.08200 0.00002 0.00000 0.00039 0.00039 2.08239 R15 2.63891 -0.00001 0.00000 0.00212 0.00212 2.64103 R16 2.08213 0.00001 0.00000 0.00022 0.00022 2.08236 A1 1.91955 -0.00035 0.00000 -0.00098 -0.00099 1.91857 A2 1.57311 0.00009 0.00000 -0.00098 -0.00098 1.57213 A3 1.58776 0.00031 0.00000 -0.00100 -0.00100 1.58676 A4 2.08909 0.00030 0.00000 0.00256 0.00256 2.09164 A5 2.09784 -0.00023 0.00000 -0.00127 -0.00127 2.09656 A6 2.01311 -0.00009 0.00000 -0.00002 -0.00002 2.01309 A7 1.77515 -0.00014 0.00000 0.00050 0.00050 1.77565 A8 1.73156 0.00030 0.00000 0.00297 0.00297 1.73452 A9 1.55570 -0.00006 0.00000 -0.00637 -0.00637 1.54933 A10 2.09359 -0.00003 0.00000 0.00051 0.00051 2.09410 A11 2.00349 0.00000 0.00000 -0.00026 -0.00026 2.00322 A12 2.11477 -0.00002 0.00000 0.00077 0.00077 2.11554 A13 1.77049 -0.00001 0.00000 0.00208 0.00208 1.77257 A14 1.73208 0.00039 0.00000 0.00302 0.00302 1.73509 A15 1.55524 -0.00015 0.00000 -0.00446 -0.00446 1.55077 A16 2.09270 -0.00006 0.00000 0.00053 0.00052 2.09322 A17 2.00371 0.00005 0.00000 0.00006 0.00006 2.00378 A18 2.11731 -0.00009 0.00000 -0.00098 -0.00097 2.11634 A19 1.91965 -0.00020 0.00000 -0.00068 -0.00069 1.91896 A20 2.09087 0.00013 0.00000 0.00179 0.00179 2.09267 A21 2.09798 -0.00014 0.00000 -0.00233 -0.00233 2.09565 A22 1.57350 0.00015 0.00000 0.00170 0.00170 1.57520 A23 1.58418 0.00015 0.00000 -0.00058 -0.00058 1.58360 A24 2.01241 -0.00003 0.00000 0.00042 0.00042 2.01283 A25 2.08574 0.00007 0.00000 0.00081 0.00079 2.08653 A26 2.11513 0.00015 0.00000 0.00041 0.00041 2.11554 A27 2.06855 -0.00021 0.00000 -0.00280 -0.00281 2.06573 A28 2.11526 0.00000 0.00000 0.00019 0.00019 2.11545 A29 2.08702 0.00003 0.00000 0.00112 0.00112 2.08814 A30 2.06703 -0.00001 0.00000 -0.00178 -0.00179 2.06524 D1 3.06644 -0.00016 0.00000 -0.00362 -0.00362 3.06281 D2 0.91306 -0.00019 0.00000 -0.00539 -0.00539 0.90766 D3 -1.20683 -0.00018 0.00000 -0.00526 -0.00526 -1.21209 D4 -1.08974 0.00013 0.00000 -0.00149 -0.00149 -1.09123 D5 3.04007 0.00010 0.00000 -0.00326 -0.00326 3.03681 D6 0.92018 0.00011 0.00000 -0.00312 -0.00312 0.91705 D7 0.92348 0.00005 0.00000 -0.00154 -0.00154 0.92195 D8 -1.22989 0.00001 0.00000 -0.00331 -0.00331 -1.23320 D9 2.93340 0.00002 0.00000 -0.00318 -0.00318 2.93023 D10 -0.00899 -0.00005 0.00000 0.00356 0.00355 -0.00544 D11 1.77503 0.00008 0.00000 0.00613 0.00612 1.78115 D12 -1.81004 -0.00003 0.00000 0.00594 0.00594 -1.80410 D13 -1.79157 -0.00008 0.00000 0.00418 0.00417 -1.78740 D14 -0.00756 0.00005 0.00000 0.00675 0.00675 -0.00081 D15 2.69057 -0.00006 0.00000 0.00656 0.00656 2.69712 D16 1.79645 -0.00001 0.00000 0.00097 0.00096 1.79741 D17 -2.70272 0.00011 0.00000 0.00354 0.00354 -2.69918 D18 -0.00460 0.00001 0.00000 0.00335 0.00335 -0.00125 D19 -1.04417 -0.00007 0.00000 0.00452 0.00452 -1.03965 D20 1.91638 0.00002 0.00000 0.00128 0.00128 1.91766 D21 -2.95204 -0.00009 0.00000 0.00174 0.00174 -2.95031 D22 0.00851 -0.00001 0.00000 -0.00150 -0.00150 0.00701 D23 0.60691 0.00004 0.00000 -0.00105 -0.00104 0.60587 D24 -2.71571 0.00012 0.00000 -0.00428 -0.00429 -2.72000 D25 -3.04878 0.00005 0.00000 -0.00428 -0.00429 -3.05306 D26 1.10527 -0.00011 0.00000 -0.00681 -0.00681 1.09845 D27 -0.90723 -0.00009 0.00000 -0.00725 -0.00726 -0.91449 D28 -0.89770 0.00012 0.00000 -0.00198 -0.00199 -0.89969 D29 -3.02684 -0.00004 0.00000 -0.00451 -0.00451 -3.03136 D30 1.24385 -0.00002 0.00000 -0.00495 -0.00495 1.23889 D31 1.22473 0.00003 0.00000 -0.00354 -0.00354 1.22119 D32 -0.90441 -0.00013 0.00000 -0.00607 -0.00607 -0.91048 D33 -2.91691 -0.00010 0.00000 -0.00651 -0.00651 -2.92342 D34 -1.91840 -0.00006 0.00000 0.01210 0.01211 -1.90629 D35 1.04299 0.00001 0.00000 0.00162 0.00162 1.04461 D36 -0.01616 0.00017 0.00000 0.01682 0.01683 0.00067 D37 2.94523 0.00024 0.00000 0.00634 0.00634 2.95157 D38 2.71339 -0.00011 0.00000 0.01574 0.01574 2.72913 D39 -0.60841 -0.00004 0.00000 0.00526 0.00525 -0.60316 D40 -0.00274 0.00002 0.00000 -0.00212 -0.00212 -0.00486 D41 -2.96532 -0.00006 0.00000 0.00079 0.00079 -2.96453 D42 2.96037 0.00012 0.00000 -0.01214 -0.01213 2.94824 D43 -0.00220 0.00004 0.00000 -0.00923 -0.00922 -0.01142 Item Value Threshold Converged? Maximum Force 0.001590 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.011971 0.001800 NO RMS Displacement 0.003648 0.001200 NO Predicted change in Energy=-1.070932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740373 1.620406 -0.445731 2 6 0 1.408416 -0.166185 0.479074 3 6 0 -1.418674 -0.082993 0.470081 4 6 0 -0.641946 1.663036 -0.445174 5 1 0 1.306689 2.213541 0.287672 6 1 0 1.284393 1.367562 -1.367416 7 1 0 -1.171163 2.289135 0.288890 8 1 0 -1.200310 1.445234 -1.367126 9 1 0 -2.498539 0.047747 0.312972 10 1 0 2.495329 -0.101348 0.331526 11 6 0 -0.729137 -1.039743 -0.247256 12 1 0 -1.268703 -1.666966 -0.975106 13 6 0 0.667757 -1.082769 -0.240710 14 1 0 1.173709 -1.750604 -0.956441 15 1 0 1.049474 0.226455 1.442721 16 1 0 -1.044912 0.284790 1.437875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119776 0.000000 3 C 2.898580 2.828328 0.000000 4 C 1.382976 2.899011 2.118872 0.000000 5 H 1.100183 2.389578 3.568607 2.153438 0.000000 6 H 1.099723 2.403599 3.575902 2.156065 1.858896 7 H 2.154260 3.566370 2.391879 1.100418 2.479005 8 H 2.155436 3.579187 2.399686 1.099638 3.100596 9 H 3.679598 3.916332 1.099038 2.575050 4.378478 10 H 2.578456 1.098797 3.916498 3.682228 2.602594 11 C 3.045529 2.420701 1.380364 2.711418 3.874867 12 H 3.888887 3.396166 2.149425 3.429660 4.825515 13 C 2.711911 1.380866 2.420324 3.049028 3.398983 14 H 3.436905 2.150854 3.396519 3.900120 4.156916 15 H 2.367465 1.100737 2.670869 2.913556 2.312749 16 H 2.918747 2.672358 1.100722 2.368083 3.251627 6 7 8 9 10 6 H 0.000000 7 H 3.101999 0.000000 8 H 2.485916 1.858872 0.000000 9 H 4.344674 2.605058 2.541869 0.000000 10 H 2.551562 4.377144 4.351446 4.996128 0.000000 11 C 3.332293 3.400628 2.766085 2.151110 3.407749 12 H 3.985043 4.154268 3.137539 2.472222 4.280932 13 C 2.766555 3.877092 3.339055 3.407354 2.151897 14 H 3.147080 4.834126 4.002251 4.281458 2.474992 15 H 3.042069 3.243024 3.800288 3.727823 1.852756 16 H 3.803645 2.313765 3.039541 1.853275 3.729130 11 12 13 14 15 11 C 0.000000 12 H 1.101955 0.000000 13 C 1.397572 2.151860 0.000000 14 H 2.151532 2.443915 1.101936 0.000000 15 H 2.760930 3.847710 2.166498 3.111298 0.000000 16 H 2.166511 3.111577 2.760633 3.846798 2.095203 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 -1.449131 0.704123 -0.254374 2 6 0 0.396655 1.410959 0.511724 3 6 0 0.371632 -1.417259 0.511348 4 6 0 -1.462882 -0.678776 -0.249453 5 1 0 -1.988083 1.259763 0.527418 6 1 0 -1.288458 1.251135 -1.194774 7 1 0 -2.011895 -1.219112 0.536386 8 1 0 -1.314278 -1.234633 -1.186547 9 1 0 0.250184 -2.499945 0.366689 10 1 0 0.296751 2.495965 0.369827 11 6 0 1.248104 -0.709783 -0.286573 12 1 0 1.820935 -1.237963 -1.065801 13 6 0 1.262563 0.687712 -0.284458 14 1 0 1.855217 1.205690 -1.055642 15 1 0 0.096541 1.046198 1.505959 16 1 0 0.081444 -1.048951 1.507204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779059 3.8593990 2.4543333 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 142.2146949807 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000381 -0.000236 0.005888 Ang= 0.68 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) = 0.111667227354 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 -0.000540992 0.000382809 -0.000078064 2 6 0.000450041 -0.000105086 0.000806402 3 6 -0.001007586 0.000465697 0.000990122 4 6 0.000596846 0.000298400 -0.000268112 5 1 0.000217837 0.000020012 -0.000055443 6 1 -0.000139225 -0.000017137 0.000138658 7 1 -0.000050539 -0.000126126 -0.000117644 8 1 0.000052103 0.000049999 0.000011861 9 1 0.000016517 0.000135253 0.000134811 10 1 0.000074035 0.000122999 0.000002183 11 6 0.000280064 -0.000369556 -0.001227557 12 1 0.000042612 -0.000469207 0.000287536 13 6 0.000006316 -0.000410104 -0.000857858 14 1 0.000028755 -0.000070113 0.000048982 15 1 0.000069023 0.000086944 0.000081455 16 1 -0.000095806 0.000005215 0.000102668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227557 RMS 0.000387329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488501 RMS 0.000221366 Search for a saddle point. Step number 20 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 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04138 0.00555 0.01430 0.01806 0.01917 Eigenvalues --- 0.01974 0.02296 0.02685 0.02731 0.02996 Eigenvalues --- 0.03275 0.03480 0.03564 0.03767 0.04727 Eigenvalues --- 0.04891 0.05473 0.06590 0.06727 0.07070 Eigenvalues --- 0.08694 0.09568 0.10911 0.11008 0.11661 Eigenvalues --- 0.13124 0.16707 0.19042 0.30500 0.30543 Eigenvalues --- 0.32015 0.32613 0.32790 0.34435 0.35187 Eigenvalues --- 0.35723 0.35953 0.36071 0.41345 0.44969 Eigenvalues --- 0.77614 2.37621 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D3 1 -0.51135 -0.44407 -0.24720 -0.20659 0.17340 D13 D1 D2 D6 D4 1 -0.16897 0.16880 0.15305 0.14891 0.14430 RFO step: Lambda0=2.688642792D-06 Lambda=-2.12163703D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224179 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00580 0.00039 0.00000 -0.00331 -0.00331 4.00249 R2 2.61345 -0.00023 0.00000 -0.00063 -0.00063 2.61281 R3 2.07904 0.00009 0.00000 0.00011 0.00011 2.07915 R4 2.07818 -0.00018 0.00000 -0.00008 -0.00008 2.07810 R5 2.07642 0.00008 0.00000 0.00010 0.00010 2.07653 R6 2.60946 0.00087 0.00000 0.00201 0.00201 2.61146 R7 2.08009 0.00008 0.00000 0.00004 0.00004 2.08013 R8 4.00409 0.00049 0.00000 0.00146 0.00146 4.00555 R9 2.07688 -0.00002 0.00000 -0.00023 -0.00023 2.07665 R10 2.60851 0.00149 0.00000 0.00288 0.00288 2.61139 R11 2.08006 0.00006 0.00000 0.00006 0.00006 2.08012 R12 2.07949 -0.00013 0.00000 -0.00020 -0.00020 2.07929 R13 2.07802 -0.00005 0.00000 -0.00008 -0.00008 2.07794 R14 2.08239 0.00006 0.00000 -0.00014 -0.00014 2.08226 R15 2.64103 0.00039 0.00000 -0.00060 -0.00060 2.64043 R16 2.08236 0.00002 0.00000 -0.00018 -0.00018 2.08218 A1 1.91857 0.00020 0.00000 0.00000 -0.00001 1.91856 A2 1.57213 -0.00009 0.00000 0.00227 0.00227 1.57440 A3 1.58676 -0.00011 0.00000 -0.00014 -0.00013 1.58663 A4 2.09164 0.00008 0.00000 0.00022 0.00022 2.09186 A5 2.09656 -0.00005 0.00000 -0.00028 -0.00028 2.09629 A6 2.01309 -0.00004 0.00000 -0.00089 -0.00089 2.01220 A7 1.77565 0.00004 0.00000 -0.00139 -0.00139 1.77426 A8 1.73452 -0.00013 0.00000 -0.00078 -0.00078 1.73375 A9 1.54933 -0.00001 0.00000 0.00229 0.00229 1.55162 A10 2.09410 -0.00002 0.00000 -0.00003 -0.00003 2.09407 A11 2.00322 -0.00007 0.00000 -0.00041 -0.00041 2.00281 A12 2.11554 0.00013 0.00000 0.00043 0.00043 2.11598 A13 1.77257 0.00017 0.00000 0.00132 0.00132 1.77389 A14 1.73509 -0.00026 0.00000 -0.00121 -0.00121 1.73389 A15 1.55077 0.00002 0.00000 0.00048 0.00048 1.55125 A16 2.09322 0.00008 0.00000 0.00049 0.00049 2.09371 A17 2.00378 -0.00011 0.00000 -0.00081 -0.00081 2.00296 A18 2.11634 0.00007 0.00000 0.00010 0.00010 2.11644 A19 1.91896 0.00018 0.00000 0.00057 0.00057 1.91953 A20 2.09267 0.00003 0.00000 -0.00070 -0.00070 2.09197 A21 2.09565 -0.00002 0.00000 0.00141 0.00141 2.09706 A22 1.57520 -0.00015 0.00000 -0.00054 -0.00053 1.57467 A23 1.58360 -0.00001 0.00000 0.00017 0.00017 1.58377 A24 2.01283 -0.00003 0.00000 -0.00089 -0.00089 2.01194 A25 2.08653 0.00020 0.00000 0.00115 0.00113 2.08766 A26 2.11554 -0.00004 0.00000 -0.00005 -0.00006 2.11548 A27 2.06573 -0.00013 0.00000 0.00037 0.00036 2.06609 A28 2.11545 -0.00002 0.00000 -0.00042 -0.00042 2.11503 A29 2.08814 0.00002 0.00000 -0.00012 -0.00012 2.08802 A30 2.06524 0.00001 0.00000 0.00112 0.00112 2.06636 D1 3.06281 0.00001 0.00000 0.00060 0.00060 3.06342 D2 0.90766 0.00006 0.00000 0.00137 0.00137 0.90904 D3 -1.21209 -0.00006 0.00000 0.00058 0.00058 -1.21151 D4 -1.09123 0.00010 0.00000 0.00181 0.00181 -1.08941 D5 3.03681 0.00016 0.00000 0.00258 0.00258 3.03939 D6 0.91705 0.00003 0.00000 0.00179 0.00179 0.91884 D7 0.92195 0.00006 0.00000 0.00096 0.00096 0.92291 D8 -1.23320 0.00011 0.00000 0.00173 0.00173 -1.23147 D9 2.93023 -0.00001 0.00000 0.00094 0.00094 2.93117 D10 -0.00544 0.00010 0.00000 -0.00002 -0.00002 -0.00546 D11 1.78115 0.00004 0.00000 -0.00066 -0.00066 1.78049 D12 -1.80410 -0.00001 0.00000 -0.00134 -0.00134 -1.80544 D13 -1.78740 0.00004 0.00000 -0.00298 -0.00298 -1.79037 D14 -0.00081 -0.00003 0.00000 -0.00361 -0.00361 -0.00442 D15 2.69712 -0.00007 0.00000 -0.00429 -0.00429 2.69283 D16 1.79741 0.00007 0.00000 -0.00033 -0.00033 1.79708 D17 -2.69918 0.00000 0.00000 -0.00097 -0.00097 -2.70016 D18 -0.00125 -0.00004 0.00000 -0.00165 -0.00165 -0.00290 D19 -1.03965 0.00003 0.00000 -0.00311 -0.00312 -1.04277 D20 1.91766 0.00010 0.00000 0.00066 0.00066 1.91832 D21 -2.95031 0.00008 0.00000 -0.00090 -0.00090 -2.95120 D22 0.00701 0.00015 0.00000 0.00288 0.00288 0.00989 D23 0.60587 -0.00004 0.00000 -0.00078 -0.00078 0.60509 D24 -2.72000 0.00003 0.00000 0.00300 0.00300 -2.71700 D25 -3.05306 -0.00010 0.00000 -0.00063 -0.00063 -3.05369 D26 1.09845 -0.00010 0.00000 0.00023 0.00023 1.09868 D27 -0.91449 -0.00008 0.00000 0.00113 0.00113 -0.91336 D28 -0.89969 -0.00005 0.00000 -0.00009 -0.00009 -0.89978 D29 -3.03136 -0.00006 0.00000 0.00077 0.00077 -3.03059 D30 1.23889 -0.00003 0.00000 0.00167 0.00166 1.24056 D31 1.22119 0.00000 0.00000 0.00000 0.00000 1.22119 D32 -0.91048 -0.00001 0.00000 0.00086 0.00086 -0.90962 D33 -2.92342 0.00002 0.00000 0.00176 0.00176 -2.92167 D34 -1.90629 -0.00025 0.00000 -0.01104 -0.01104 -1.91733 D35 1.04461 -0.00011 0.00000 -0.00200 -0.00200 1.04261 D36 0.00067 -0.00020 0.00000 -0.01006 -0.01006 -0.00939 D37 2.95157 -0.00005 0.00000 -0.00102 -0.00102 2.95055 D38 2.72913 -0.00013 0.00000 -0.01088 -0.01088 2.71825 D39 -0.60316 0.00002 0.00000 -0.00183 -0.00183 -0.60499 D40 -0.00486 0.00004 0.00000 0.00275 0.00275 -0.00211 D41 -2.96453 -0.00003 0.00000 -0.00086 -0.00086 -2.96538 D42 2.94824 0.00023 0.00000 0.01177 0.01177 2.96001 D43 -0.01142 0.00016 0.00000 0.00817 0.00816 -0.00326 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.013144 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-9.271243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741375 1.620118 -0.445128 2 6 0 1.407662 -0.165363 0.479076 3 6 0 -1.419895 -0.082697 0.469650 4 6 0 -0.640590 1.663330 -0.445207 5 1 0 1.307907 2.215061 0.286727 6 1 0 1.285420 1.366808 -1.366620 7 1 0 -1.169168 2.289275 0.289290 8 1 0 -1.199897 1.447319 -1.366961 9 1 0 -2.499703 0.048129 0.313060 10 1 0 2.494605 -0.099335 0.331873 11 6 0 -0.729302 -1.039879 -0.249029 12 1 0 -1.269344 -1.673922 -0.970479 13 6 0 0.667319 -1.081603 -0.243502 14 1 0 1.174396 -1.749153 -0.958560 15 1 0 1.048643 0.224985 1.443651 16 1 0 -1.046672 0.284225 1.438013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118026 0.000000 3 C 2.899566 2.828781 0.000000 4 C 1.382641 2.897198 2.119644 0.000000 5 H 1.100239 2.390266 3.571282 2.153318 0.000000 6 H 1.099682 2.401892 3.576546 2.155561 1.858385 7 H 2.153442 3.563891 2.391996 1.100312 2.478188 8 H 2.155963 3.578821 2.400518 1.099598 3.100515 9 H 3.681112 3.916713 1.098918 2.576848 4.381117 10 H 2.575668 1.098851 3.916959 3.679714 2.601292 11 C 3.045805 2.421059 1.381888 2.711770 3.877098 12 H 3.894828 3.397546 2.151426 3.436349 4.831871 13 C 2.710246 1.381927 2.421335 3.047289 3.399926 14 H 3.435566 2.151650 3.398118 3.899071 4.157350 15 H 2.368184 1.100760 2.671521 2.913783 2.316484 16 H 2.920264 2.673096 1.100751 2.369252 3.255400 6 7 8 9 10 6 H 0.000000 7 H 3.101288 0.000000 8 H 2.486621 1.858226 0.000000 9 H 4.345963 2.606458 2.543560 0.000000 10 H 2.548840 4.373843 4.350577 4.996520 0.000000 11 C 3.331705 3.400961 2.767198 2.152678 3.408174 12 H 3.991214 4.159806 3.147088 2.475220 4.282844 13 C 2.763723 3.875483 3.338278 3.408238 2.152878 14 H 3.144528 4.833045 4.002686 4.283252 2.475898 15 H 3.042606 3.242303 3.801260 3.728307 1.852577 16 H 3.804814 2.314043 3.040419 1.852717 3.729787 11 12 13 14 15 11 C 0.000000 12 H 1.101883 0.000000 13 C 1.397255 2.151743 0.000000 14 H 2.151876 2.444926 1.101843 0.000000 15 H 2.761545 3.847978 2.167733 3.111857 0.000000 16 H 2.167967 3.112034 2.762380 3.848549 2.096160 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 -1.456421 0.688398 -0.254251 2 6 0 0.379313 1.414519 0.513123 3 6 0 0.387625 -1.414249 0.511161 4 6 0 -1.454767 -0.694237 -0.250458 5 1 0 -2.004361 1.237589 0.525928 6 1 0 -1.300866 1.237651 -1.194156 7 1 0 -1.997937 -1.240574 0.535143 8 1 0 -1.300694 -1.248960 -1.187293 9 1 0 0.278830 -2.498159 0.366510 10 1 0 0.265778 2.498341 0.372008 11 6 0 1.256754 -0.695266 -0.287146 12 1 0 1.843666 -1.216690 -1.060320 13 6 0 1.253612 0.701984 -0.285386 14 1 0 1.840576 1.228229 -1.055190 15 1 0 0.085012 1.045906 1.507700 16 1 0 0.093297 -1.050237 1.507414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766209 3.8594211 2.4544810 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 142.2048780036 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000259 0.000207 -0.005728 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656965894 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000397808 -0.000038299 0.000003451 2 6 -0.000006417 0.000028619 0.000060371 3 6 0.000015675 0.000044371 -0.000010166 4 6 -0.000505741 -0.000034060 0.000105054 5 1 0.000177678 -0.000025607 0.000006464 6 1 -0.000107502 0.000045893 0.000005944 7 1 -0.000123273 0.000004159 -0.000065081 8 1 0.000136993 -0.000009004 -0.000038869 9 1 0.000009736 0.000038933 0.000043601 10 1 0.000035654 0.000020204 0.000008008 11 6 -0.000136077 0.000076414 -0.000132259 12 1 -0.000008477 -0.000096954 0.000079677 13 6 0.000092493 0.000004670 -0.000095675 14 1 0.000007332 -0.000026258 0.000011463 15 1 0.000010259 -0.000009814 0.000030802 16 1 0.000003859 -0.000023266 -0.000012784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505741 RMS 0.000112147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468430 RMS 0.000066214 Search for a saddle point. Step number 21 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 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03693 0.00482 0.01383 0.01509 0.01935 Eigenvalues --- 0.01962 0.02123 0.02648 0.02765 0.02993 Eigenvalues --- 0.03345 0.03503 0.03585 0.03838 0.04698 Eigenvalues --- 0.04860 0.05444 0.06547 0.06733 0.07062 Eigenvalues --- 0.08692 0.09477 0.10842 0.10974 0.11665 Eigenvalues --- 0.12774 0.16685 0.19042 0.30500 0.30542 Eigenvalues --- 0.32024 0.32608 0.32845 0.34350 0.35187 Eigenvalues --- 0.35726 0.35947 0.36084 0.41337 0.46164 Eigenvalues --- 0.77783 2.37194 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D3 1 -0.51120 -0.43490 -0.24632 -0.21138 0.17451 D1 D13 D2 D6 D9 1 0.16309 -0.15796 0.15276 0.14882 0.14441 RFO step: Lambda0=2.722264101D-08 Lambda=-2.33349213D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103213 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00249 -0.00002 0.00000 0.00076 0.00076 4.00325 R2 2.61281 0.00047 0.00000 0.00020 0.00020 2.61302 R3 2.07915 0.00008 0.00000 0.00001 0.00001 2.07916 R4 2.07810 -0.00007 0.00000 -0.00009 -0.00009 2.07801 R5 2.07653 0.00004 0.00000 0.00008 0.00008 2.07661 R6 2.61146 0.00008 0.00000 0.00016 0.00016 2.61163 R7 2.08013 0.00002 0.00000 0.00011 0.00011 2.08025 R8 4.00555 -0.00005 0.00000 -0.00024 -0.00024 4.00531 R9 2.07665 -0.00001 0.00000 -0.00010 -0.00010 2.07656 R10 2.61139 0.00004 0.00000 -0.00020 -0.00020 2.61119 R11 2.08012 -0.00002 0.00000 -0.00005 -0.00005 2.08007 R12 2.07929 0.00002 0.00000 -0.00022 -0.00022 2.07907 R13 2.07794 -0.00004 0.00000 0.00010 0.00010 2.07804 R14 2.08226 0.00001 0.00000 -0.00005 -0.00005 2.08221 R15 2.64043 0.00014 0.00000 0.00024 0.00024 2.64067 R16 2.08218 0.00001 0.00000 -0.00003 -0.00003 2.08215 A1 1.91856 0.00000 0.00000 0.00049 0.00049 1.91906 A2 1.57440 -0.00007 0.00000 -0.00029 -0.00030 1.57411 A3 1.58663 0.00006 0.00000 -0.00043 -0.00043 1.58620 A4 2.09186 0.00012 0.00000 0.00110 0.00110 2.09296 A5 2.09629 -0.00010 0.00000 -0.00059 -0.00059 2.09570 A6 2.01220 -0.00003 0.00000 -0.00046 -0.00046 2.01173 A7 1.77426 0.00001 0.00000 0.00014 0.00014 1.77440 A8 1.73375 0.00000 0.00000 -0.00031 -0.00031 1.73344 A9 1.55162 0.00000 0.00000 0.00032 0.00032 1.55194 A10 2.09407 0.00000 0.00000 0.00044 0.00044 2.09451 A11 2.00281 -0.00001 0.00000 -0.00006 -0.00006 2.00275 A12 2.11598 0.00001 0.00000 -0.00046 -0.00046 2.11552 A13 1.77389 0.00000 0.00000 -0.00013 -0.00014 1.77375 A14 1.73389 0.00003 0.00000 0.00050 0.00050 1.73439 A15 1.55125 -0.00003 0.00000 -0.00090 -0.00090 1.55035 A16 2.09371 0.00000 0.00000 0.00050 0.00050 2.09422 A17 2.00296 -0.00001 0.00000 -0.00048 -0.00048 2.00249 A18 2.11644 0.00001 0.00000 0.00014 0.00014 2.11658 A19 1.91953 -0.00003 0.00000 -0.00069 -0.00069 1.91884 A20 2.09197 0.00010 0.00000 0.00087 0.00087 2.09284 A21 2.09706 -0.00010 0.00000 -0.00115 -0.00115 2.09592 A22 1.57467 -0.00003 0.00000 0.00059 0.00059 1.57526 A23 1.58377 0.00007 0.00000 0.00066 0.00066 1.58443 A24 2.01194 0.00000 0.00000 0.00007 0.00007 2.01201 A25 2.08766 0.00000 0.00000 0.00052 0.00052 2.08818 A26 2.11548 0.00002 0.00000 -0.00018 -0.00018 2.11530 A27 2.06609 -0.00002 0.00000 0.00004 0.00004 2.06613 A28 2.11503 0.00004 0.00000 -0.00009 -0.00009 2.11494 A29 2.08802 -0.00001 0.00000 0.00018 0.00018 2.08820 A30 2.06636 -0.00002 0.00000 0.00009 0.00009 2.06644 D1 3.06342 -0.00005 0.00000 -0.00021 -0.00021 3.06320 D2 0.90904 -0.00004 0.00000 -0.00062 -0.00062 0.90842 D3 -1.21151 -0.00006 0.00000 -0.00019 -0.00019 -1.21170 D4 -1.08941 0.00006 0.00000 0.00097 0.00097 -1.08844 D5 3.03939 0.00006 0.00000 0.00056 0.00056 3.03996 D6 0.91884 0.00005 0.00000 0.00100 0.00100 0.91984 D7 0.92291 0.00003 0.00000 0.00050 0.00050 0.92341 D8 -1.23147 0.00004 0.00000 0.00009 0.00009 -1.23138 D9 2.93117 0.00002 0.00000 0.00052 0.00052 2.93169 D10 -0.00546 0.00000 0.00000 0.00091 0.00091 -0.00454 D11 1.78049 -0.00001 0.00000 0.00163 0.00163 1.78212 D12 -1.80544 -0.00002 0.00000 0.00113 0.00113 -1.80431 D13 -1.79037 0.00002 0.00000 0.00041 0.00041 -1.78996 D14 -0.00442 0.00002 0.00000 0.00112 0.00112 -0.00330 D15 2.69283 0.00000 0.00000 0.00063 0.00063 2.69346 D16 1.79708 0.00002 0.00000 0.00041 0.00041 1.79749 D17 -2.70016 0.00002 0.00000 0.00112 0.00112 -2.69903 D18 -0.00290 0.00000 0.00000 0.00062 0.00062 -0.00228 D19 -1.04277 0.00001 0.00000 -0.00045 -0.00045 -1.04322 D20 1.91832 0.00003 0.00000 0.00073 0.00073 1.91906 D21 -2.95120 0.00000 0.00000 -0.00058 -0.00058 -2.95178 D22 0.00989 0.00002 0.00000 0.00061 0.00061 0.01049 D23 0.60509 0.00001 0.00000 -0.00036 -0.00036 0.60473 D24 -2.71700 0.00003 0.00000 0.00082 0.00082 -2.71618 D25 -3.05369 0.00002 0.00000 -0.00159 -0.00159 -3.05529 D26 1.09868 -0.00007 0.00000 -0.00264 -0.00264 1.09605 D27 -0.91336 -0.00007 0.00000 -0.00272 -0.00272 -0.91608 D28 -0.89978 0.00003 0.00000 -0.00092 -0.00092 -0.90069 D29 -3.03059 -0.00006 0.00000 -0.00196 -0.00196 -3.03255 D30 1.24056 -0.00006 0.00000 -0.00205 -0.00205 1.23851 D31 1.22119 0.00004 0.00000 -0.00090 -0.00090 1.22029 D32 -0.90962 -0.00005 0.00000 -0.00194 -0.00194 -0.91156 D33 -2.92167 -0.00005 0.00000 -0.00203 -0.00203 -2.92369 D34 -1.91733 -0.00005 0.00000 -0.00270 -0.00270 -1.92003 D35 1.04261 -0.00001 0.00000 -0.00020 -0.00020 1.04241 D36 -0.00939 -0.00003 0.00000 -0.00234 -0.00234 -0.01173 D37 2.95055 0.00001 0.00000 0.00016 0.00016 2.95071 D38 2.71825 -0.00004 0.00000 -0.00196 -0.00196 2.71629 D39 -0.60499 0.00000 0.00000 0.00054 0.00054 -0.60446 D40 -0.00211 0.00002 0.00000 0.00132 0.00132 -0.00079 D41 -2.96538 0.00000 0.00000 0.00014 0.00014 -2.96524 D42 2.96001 0.00006 0.00000 0.00384 0.00384 2.96385 D43 -0.00326 0.00004 0.00000 0.00266 0.00266 -0.00060 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.003702 0.001800 NO RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-1.153164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741050 1.620533 -0.444316 2 6 0 1.407826 -0.165742 0.478919 3 6 0 -1.419521 -0.082522 0.469478 4 6 0 -0.641023 1.663766 -0.445272 5 1 0 1.308158 2.214842 0.287618 6 1 0 1.285101 1.367427 -1.365807 7 1 0 -1.170824 2.289985 0.287935 8 1 0 -1.198701 1.447250 -1.367960 9 1 0 -2.499396 0.048595 0.313965 10 1 0 2.494844 -0.099373 0.332105 11 6 0 -0.729417 -1.039825 -0.249308 12 1 0 -1.269805 -1.675881 -0.968685 13 6 0 0.667340 -1.081399 -0.244415 14 1 0 1.174241 -1.748928 -0.959593 15 1 0 1.048500 0.223497 1.443896 16 1 0 -1.045615 0.285071 1.437292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118427 0.000000 3 C 2.898876 2.828588 0.000000 4 C 1.382749 2.898105 2.119516 0.000000 5 H 1.100246 2.390336 3.570880 2.154093 0.000000 6 H 1.099636 2.401808 3.575696 2.155262 1.858078 7 H 2.153978 3.566021 2.392404 1.100196 2.480121 8 H 2.155407 3.578644 2.401072 1.099653 3.100722 9 H 3.680553 3.916572 1.098866 2.576581 4.380729 10 H 2.576179 1.098893 3.916811 3.680575 2.601113 11 C 3.045949 2.421187 1.381784 2.712125 3.877223 12 H 3.896774 3.397909 2.151632 3.438397 4.833416 13 C 2.710319 1.382013 2.421237 3.047636 3.399839 14 H 3.436048 2.151826 3.398051 3.899511 4.157515 15 H 2.368877 1.100819 2.671005 2.915102 2.317294 16 H 2.918232 2.672281 1.100724 2.368236 3.253615 6 7 8 9 10 6 H 0.000000 7 H 3.101216 0.000000 8 H 2.485085 1.858216 0.000000 9 H 4.345500 2.605688 2.544979 0.000000 10 H 2.549095 4.375854 4.350234 4.996464 0.000000 11 C 3.331624 3.401633 2.767156 2.152850 3.408570 12 H 3.993366 4.161368 3.149353 2.476066 4.283691 13 C 2.763313 3.876657 3.337444 3.408356 2.153258 14 H 3.144673 4.834094 4.001646 4.283532 2.476592 15 H 3.042858 3.245307 3.801844 3.727587 1.852629 16 H 3.802774 2.314385 3.040318 1.852367 3.728818 11 12 13 14 15 11 C 0.000000 12 H 1.101857 0.000000 13 C 1.397384 2.151861 0.000000 14 H 2.152032 2.445153 1.101827 0.000000 15 H 2.761144 3.847431 2.167586 3.111757 0.000000 16 H 2.167937 3.111964 2.762172 3.848372 2.095030 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 -1.454676 0.692095 -0.253788 2 6 0 0.383552 1.413735 0.512949 3 6 0 0.383485 -1.414852 0.511340 4 6 0 -1.456938 -0.690648 -0.250711 5 1 0 -2.000677 1.243481 0.526210 6 1 0 -1.297562 1.240810 -1.193696 7 1 0 -2.002168 -1.236628 0.533549 8 1 0 -1.303782 -1.244262 -1.188417 9 1 0 0.271536 -2.498546 0.367881 10 1 0 0.272742 2.497917 0.372100 11 6 0 1.254932 -0.698850 -0.286939 12 1 0 1.842793 -1.222264 -1.058007 13 6 0 1.255444 0.698533 -0.285955 14 1 0 1.844034 1.222888 -1.055784 15 1 0 0.089121 1.045777 1.507796 16 1 0 0.089169 -1.049254 1.506985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768332 3.8587007 2.4542087 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 142.2018499937 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000069 0.000031 0.001372 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) = 0.111655519411 A.U. after 11 cycles NFock= 10 Conv=0.20D-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 0.000328558 -0.000004976 0.000033371 2 6 -0.000097554 -0.000023056 0.000007894 3 6 -0.000051608 0.000184060 0.000026352 4 6 -0.000289860 -0.000092012 -0.000016019 5 1 0.000083908 -0.000022155 0.000024631 6 1 -0.000071406 0.000022062 -0.000032743 7 1 -0.000106325 0.000004850 -0.000000539 8 1 0.000083721 -0.000004736 0.000001204 9 1 -0.000028931 -0.000001547 0.000008547 10 1 -0.000019665 0.000007844 -0.000015656 11 6 0.000048020 -0.000093250 -0.000074725 12 1 -0.000015601 -0.000005717 0.000008078 13 6 0.000070456 0.000047467 0.000016341 14 1 0.000004661 -0.000003442 -0.000001530 15 1 0.000033862 0.000019591 -0.000015384 16 1 0.000027764 -0.000034982 0.000030178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328558 RMS 0.000080759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301078 RMS 0.000044825 Search for a saddle point. Step number 22 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 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03354 0.00566 0.00722 0.01566 0.01878 Eigenvalues --- 0.01989 0.02147 0.02615 0.02853 0.02979 Eigenvalues --- 0.03405 0.03507 0.03615 0.03872 0.04670 Eigenvalues --- 0.04755 0.05439 0.06418 0.06771 0.07050 Eigenvalues --- 0.08689 0.09216 0.10637 0.10985 0.11665 Eigenvalues --- 0.12262 0.16616 0.19031 0.30500 0.30539 Eigenvalues --- 0.32025 0.32613 0.32886 0.34161 0.35188 Eigenvalues --- 0.35726 0.35962 0.36091 0.41401 0.46960 Eigenvalues --- 0.77889 2.36433 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D3 1 -0.50913 -0.43356 -0.24629 -0.19721 0.18091 D1 D6 D13 D9 D38 1 0.16253 0.16152 -0.16015 0.15702 -0.15025 RFO step: Lambda0=3.421966037D-08 Lambda=-2.21622493D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148403 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00325 -0.00004 0.00000 -0.00002 -0.00002 4.00323 R2 2.61302 0.00030 0.00000 0.00045 0.00045 2.61347 R3 2.07916 0.00005 0.00000 -0.00017 -0.00017 2.07900 R4 2.07801 -0.00001 0.00000 0.00010 0.00010 2.07811 R5 2.07661 -0.00002 0.00000 -0.00006 -0.00006 2.07655 R6 2.61163 -0.00005 0.00000 -0.00061 -0.00061 2.61101 R7 2.08025 -0.00002 0.00000 -0.00017 -0.00017 2.08008 R8 4.00531 -0.00006 0.00000 -0.00077 -0.00077 4.00454 R9 2.07656 0.00003 0.00000 0.00000 0.00000 2.07655 R10 2.61119 0.00012 0.00000 0.00099 0.00099 2.61219 R11 2.08007 0.00002 0.00000 0.00028 0.00028 2.08034 R12 2.07907 0.00005 0.00000 -0.00004 -0.00004 2.07903 R13 2.07804 -0.00004 0.00000 -0.00003 -0.00003 2.07801 R14 2.08221 0.00001 0.00000 -0.00012 -0.00012 2.08209 R15 2.64067 0.00003 0.00000 0.00013 0.00013 2.64081 R16 2.08215 0.00001 0.00000 -0.00001 -0.00001 2.08214 A1 1.91906 -0.00004 0.00000 -0.00153 -0.00153 1.91752 A2 1.57411 -0.00002 0.00000 0.00083 0.00083 1.57494 A3 1.58620 0.00006 0.00000 0.00080 0.00080 1.58700 A4 2.09296 0.00007 0.00000 0.00178 0.00178 2.09474 A5 2.09570 -0.00007 0.00000 -0.00201 -0.00201 2.09369 A6 2.01173 0.00000 0.00000 0.00026 0.00026 2.01200 A7 1.77440 -0.00002 0.00000 -0.00130 -0.00130 1.77310 A8 1.73344 0.00003 0.00000 0.00048 0.00048 1.73392 A9 1.55194 -0.00002 0.00000 -0.00076 -0.00076 1.55117 A10 2.09451 -0.00002 0.00000 0.00031 0.00031 2.09483 A11 2.00275 -0.00001 0.00000 -0.00092 -0.00092 2.00183 A12 2.11552 0.00003 0.00000 0.00122 0.00122 2.11674 A13 1.77375 0.00002 0.00000 0.00117 0.00117 1.77492 A14 1.73439 -0.00001 0.00000 -0.00104 -0.00104 1.73334 A15 1.55035 0.00002 0.00000 0.00150 0.00150 1.55185 A16 2.09422 0.00000 0.00000 0.00078 0.00078 2.09500 A17 2.00249 0.00001 0.00000 0.00018 0.00018 2.00266 A18 2.11658 -0.00001 0.00000 -0.00162 -0.00162 2.11496 A19 1.91884 0.00001 0.00000 0.00099 0.00099 1.91983 A20 2.09284 0.00007 0.00000 0.00148 0.00148 2.09432 A21 2.09592 -0.00007 0.00000 -0.00122 -0.00122 2.09470 A22 1.57526 -0.00005 0.00000 -0.00094 -0.00094 1.57432 A23 1.58443 0.00004 0.00000 0.00020 0.00020 1.58463 A24 2.01201 -0.00001 0.00000 -0.00042 -0.00042 2.01159 A25 2.08818 -0.00002 0.00000 0.00022 0.00022 2.08840 A26 2.11530 0.00001 0.00000 -0.00057 -0.00057 2.11473 A27 2.06613 0.00001 0.00000 0.00057 0.00057 2.06670 A28 2.11494 0.00004 0.00000 -0.00042 -0.00042 2.11452 A29 2.08820 -0.00002 0.00000 0.00034 0.00034 2.08854 A30 2.06644 -0.00001 0.00000 0.00017 0.00017 2.06661 D1 3.06320 -0.00004 0.00000 -0.00061 -0.00061 3.06260 D2 0.90842 -0.00002 0.00000 -0.00068 -0.00068 0.90774 D3 -1.21170 -0.00005 0.00000 -0.00181 -0.00181 -1.21352 D4 -1.08844 0.00002 0.00000 0.00134 0.00133 -1.08711 D5 3.03996 0.00004 0.00000 0.00126 0.00126 3.04122 D6 0.91984 0.00001 0.00000 0.00013 0.00013 0.91996 D7 0.92341 0.00002 0.00000 0.00162 0.00162 0.92503 D8 -1.23138 0.00004 0.00000 0.00155 0.00155 -1.22983 D9 2.93169 0.00001 0.00000 0.00042 0.00042 2.93210 D10 -0.00454 0.00002 0.00000 0.00215 0.00215 -0.00239 D11 1.78212 -0.00001 0.00000 0.00237 0.00237 1.78449 D12 -1.80431 -0.00001 0.00000 0.00185 0.00185 -1.80246 D13 -1.78996 0.00004 0.00000 0.00124 0.00124 -1.78872 D14 -0.00330 0.00001 0.00000 0.00146 0.00146 -0.00184 D15 2.69346 0.00001 0.00000 0.00094 0.00094 2.69440 D16 1.79749 0.00002 0.00000 0.00110 0.00110 1.79859 D17 -2.69903 0.00000 0.00000 0.00132 0.00132 -2.69772 D18 -0.00228 0.00000 0.00000 0.00080 0.00080 -0.00148 D19 -1.04322 0.00000 0.00000 -0.00109 -0.00109 -1.04431 D20 1.91906 -0.00001 0.00000 -0.00048 -0.00048 1.91858 D21 -2.95178 0.00001 0.00000 0.00005 0.00005 -2.95173 D22 0.01049 0.00001 0.00000 0.00067 0.00067 0.01116 D23 0.60473 0.00000 0.00000 -0.00144 -0.00144 0.60329 D24 -2.71618 0.00000 0.00000 -0.00083 -0.00083 -2.71701 D25 -3.05529 0.00003 0.00000 -0.00331 -0.00331 -3.05859 D26 1.09605 -0.00003 0.00000 -0.00475 -0.00474 1.09130 D27 -0.91608 -0.00002 0.00000 -0.00431 -0.00431 -0.92039 D28 -0.90069 0.00003 0.00000 -0.00245 -0.00245 -0.90314 D29 -3.03255 -0.00003 0.00000 -0.00388 -0.00388 -3.03643 D30 1.23851 -0.00002 0.00000 -0.00345 -0.00345 1.23506 D31 1.22029 0.00002 0.00000 -0.00390 -0.00390 1.21639 D32 -0.91156 -0.00004 0.00000 -0.00534 -0.00534 -0.91691 D33 -2.92369 -0.00004 0.00000 -0.00490 -0.00490 -2.92860 D34 -1.92003 -0.00001 0.00000 -0.00088 -0.00088 -1.92091 D35 1.04241 -0.00001 0.00000 0.00061 0.00061 1.04302 D36 -0.01173 0.00000 0.00000 0.00013 0.00013 -0.01159 D37 2.95071 0.00000 0.00000 0.00163 0.00163 2.95234 D38 2.71629 -0.00002 0.00000 -0.00168 -0.00168 2.71461 D39 -0.60446 -0.00002 0.00000 -0.00018 -0.00018 -0.60464 D40 -0.00079 0.00000 0.00000 0.00021 0.00021 -0.00058 D41 -2.96524 0.00000 0.00000 -0.00042 -0.00042 -2.96566 D42 2.96385 -0.00001 0.00000 0.00165 0.00165 2.96550 D43 -0.00060 0.00000 0.00000 0.00103 0.00103 0.00043 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005305 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-1.091132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741930 1.621282 -0.443485 2 6 0 1.406803 -0.166066 0.479023 3 6 0 -1.419522 -0.082061 0.470066 4 6 0 -0.640428 1.663006 -0.445571 5 1 0 1.309417 2.215414 0.288165 6 1 0 1.285114 1.368504 -1.365639 7 1 0 -1.172899 2.289152 0.285730 8 1 0 -1.195975 1.444902 -1.369152 9 1 0 -2.499688 0.049257 0.316772 10 1 0 2.493810 -0.098901 0.332728 11 6 0 -0.729863 -1.039454 -0.250037 12 1 0 -1.270825 -1.675717 -0.968706 13 6 0 0.666964 -1.081031 -0.245226 14 1 0 1.173996 -1.748225 -0.960616 15 1 0 1.047630 0.223820 1.443693 16 1 0 -1.043707 0.283417 1.438107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118416 0.000000 3 C 2.899625 2.827587 0.000000 4 C 1.382990 2.896814 2.119111 0.000000 5 H 1.100157 2.391099 3.571916 2.155324 0.000000 6 H 1.099688 2.402601 3.576171 2.154291 1.858202 7 H 2.155081 3.566555 2.391119 1.100175 2.483413 8 H 2.154865 3.575670 2.400897 1.099638 3.101190 9 H 3.682030 3.915784 1.098864 2.577247 4.382048 10 H 2.574998 1.098862 3.915777 3.678792 2.600159 11 C 3.046820 2.420677 1.382309 2.711000 3.878465 12 H 3.898364 3.397743 2.152188 3.437752 4.835108 13 C 2.710613 1.381687 2.421365 3.046170 3.400559 14 H 3.436231 2.151741 3.398424 3.897935 4.157911 15 H 2.368077 1.100728 2.669897 2.913780 2.317374 16 H 2.918694 2.669621 1.100870 2.369418 3.254562 6 7 8 9 10 6 H 0.000000 7 H 3.101038 0.000000 8 H 2.482267 1.857935 0.000000 9 H 4.346912 2.603548 2.547515 0.000000 10 H 2.549250 4.376044 4.346750 4.995721 0.000000 11 C 3.332110 3.400433 2.764363 2.153798 3.408272 12 H 3.994703 4.159733 3.147097 2.477517 4.283988 13 C 2.763631 3.876228 3.333780 3.408971 2.153131 14 H 3.144899 4.833395 3.997464 4.284695 2.476877 15 H 3.042868 3.246109 3.799592 3.726109 1.851979 16 H 3.802869 2.316816 3.041864 1.852594 3.725863 11 12 13 14 15 11 C 0.000000 12 H 1.101796 0.000000 13 C 1.397454 2.152232 0.000000 14 H 2.152198 2.445909 1.101821 0.000000 15 H 2.761171 3.847485 2.167946 3.112174 0.000000 16 H 2.167560 3.111677 2.760748 3.847031 2.092194 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 -1.459889 0.683199 -0.252976 2 6 0 0.374388 1.415244 0.513330 3 6 0 0.392638 -1.412283 0.511826 4 6 0 -1.451401 -0.699763 -0.251371 5 1 0 -2.009576 1.231148 0.526730 6 1 0 -1.306696 1.232229 -1.193408 7 1 0 -1.993041 -1.252206 0.530817 8 1 0 -1.292946 -1.249997 -1.190167 9 1 0 0.288028 -2.496977 0.370409 10 1 0 0.255535 2.498637 0.373219 11 6 0 1.259343 -0.690736 -0.287531 12 1 0 1.851124 -1.210611 -1.057907 13 6 0 1.250416 0.706690 -0.286410 14 1 0 1.835210 1.235245 -1.056251 15 1 0 0.081626 1.045279 1.507825 16 1 0 0.097771 -1.046853 1.507531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772863 3.8589980 2.4550342 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 142.2061750507 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000101 -0.000007 -0.003300 Ang= -0.38 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) = 0.111655582879 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.000065262 -0.000213987 -0.000038311 2 6 0.000291624 0.000476124 0.000062130 3 6 0.000348065 -0.000132276 -0.000141464 4 6 -0.000263494 -0.000076835 0.000085311 5 1 -0.000012148 -0.000004247 0.000042718 6 1 0.000040819 0.000026036 0.000019864 7 1 0.000006949 0.000034164 0.000031665 8 1 0.000029709 0.000018534 -0.000041459 9 1 0.000043974 -0.000004055 -0.000058240 10 1 0.000046694 -0.000063816 -0.000029343 11 6 -0.000141617 0.000126971 0.000200448 12 1 -0.000003132 0.000037954 -0.000027231 13 6 -0.000353219 -0.000209629 -0.000126363 14 1 0.000001490 -0.000000417 0.000004416 15 1 -0.000035107 -0.000056188 0.000065698 16 1 -0.000065869 0.000041667 -0.000049838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476124 RMS 0.000137783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345464 RMS 0.000064996 Search for a saddle point. Step number 23 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 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03418 -0.00088 0.00602 0.01547 0.01842 Eigenvalues --- 0.02115 0.02246 0.02615 0.02829 0.03002 Eigenvalues --- 0.03397 0.03508 0.03644 0.04343 0.04630 Eigenvalues --- 0.04823 0.05468 0.06330 0.06876 0.07038 Eigenvalues --- 0.08619 0.09042 0.10505 0.10992 0.11677 Eigenvalues --- 0.12044 0.16600 0.19018 0.30500 0.30537 Eigenvalues --- 0.32062 0.32614 0.32909 0.34034 0.35194 Eigenvalues --- 0.35736 0.35995 0.36117 0.41764 0.47501 Eigenvalues --- 0.77973 2.36008 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D9 1 -0.50378 -0.44602 -0.23616 -0.18617 0.16732 D6 D7 D3 D4 D38 1 0.16283 0.16056 0.15847 0.15607 -0.15542 RFO step: Lambda0=3.266056707D-07 Lambda=-8.85613293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08400683 RMS(Int)= 0.00529687 Iteration 2 RMS(Cart)= 0.00558416 RMS(Int)= 0.00094860 Iteration 3 RMS(Cart)= 0.00002415 RMS(Int)= 0.00094826 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00323 -0.00012 0.00000 -0.01052 -0.01050 3.99272 R2 2.61347 0.00012 0.00000 -0.00055 -0.00115 2.61232 R3 2.07900 0.00002 0.00000 -0.00235 -0.00235 2.07664 R4 2.07811 0.00000 0.00000 0.00148 0.00148 2.07959 R5 2.07655 0.00005 0.00000 -0.00170 -0.00170 2.07485 R6 2.61101 0.00035 0.00000 0.03963 0.03974 2.65075 R7 2.08008 0.00005 0.00000 0.00546 0.00546 2.08553 R8 4.00454 -0.00014 0.00000 -0.07193 -0.07241 3.93213 R9 2.07655 -0.00004 0.00000 -0.00268 -0.00268 2.07388 R10 2.61219 -0.00031 0.00000 -0.02401 -0.02348 2.58870 R11 2.08034 -0.00005 0.00000 -0.00297 -0.00297 2.07737 R12 2.07903 0.00004 0.00000 -0.00561 -0.00561 2.07342 R13 2.07801 0.00002 0.00000 0.00663 0.00663 2.08464 R14 2.08209 0.00000 0.00000 -0.00270 -0.00270 2.07939 R15 2.64081 -0.00007 0.00000 -0.00074 -0.00009 2.64072 R16 2.08214 0.00000 0.00000 -0.00448 -0.00448 2.07766 A1 1.91752 0.00006 0.00000 0.04092 0.03748 1.95500 A2 1.57494 -0.00006 0.00000 -0.02520 -0.02557 1.54938 A3 1.58700 0.00000 0.00000 -0.02594 -0.02373 1.56327 A4 2.09474 0.00001 0.00000 0.04302 0.04384 2.13858 A5 2.09369 -0.00001 0.00000 -0.02547 -0.02539 2.06830 A6 2.01200 0.00000 0.00000 -0.01570 -0.01626 1.99574 A7 1.77310 0.00007 0.00000 0.03349 0.03387 1.80696 A8 1.73392 -0.00008 0.00000 -0.02907 -0.02968 1.70423 A9 1.55117 0.00006 0.00000 0.03413 0.03338 1.58455 A10 2.09483 0.00003 0.00000 0.02198 0.02281 2.11763 A11 2.00183 0.00002 0.00000 0.01925 0.01808 2.01991 A12 2.11674 -0.00007 0.00000 -0.05700 -0.05759 2.05914 A13 1.77492 -0.00006 0.00000 -0.01946 -0.01825 1.75667 A14 1.73334 0.00009 0.00000 0.00414 0.00164 1.73498 A15 1.55185 -0.00004 0.00000 -0.00436 -0.00364 1.54821 A16 2.09500 -0.00006 0.00000 0.02017 0.02072 2.11572 A17 2.00266 0.00000 0.00000 -0.01821 -0.01853 1.98413 A18 2.11496 0.00006 0.00000 0.00480 0.00464 2.11960 A19 1.91983 -0.00006 0.00000 -0.05103 -0.05434 1.86549 A20 2.09432 0.00000 0.00000 0.05088 0.05202 2.14633 A21 2.09470 -0.00002 0.00000 -0.07735 -0.07655 2.01814 A22 1.57432 0.00005 0.00000 0.02956 0.03222 1.60654 A23 1.58463 0.00003 0.00000 0.07438 0.07352 1.65815 A24 2.01159 0.00002 0.00000 0.00686 0.00455 2.01614 A25 2.08840 -0.00003 0.00000 0.01289 0.01294 2.10134 A26 2.11473 0.00003 0.00000 -0.02117 -0.02288 2.09185 A27 2.06670 0.00000 0.00000 0.01751 0.01758 2.08427 A28 2.11452 0.00000 0.00000 -0.01230 -0.01393 2.10059 A29 2.08854 0.00000 0.00000 -0.00174 -0.00102 2.08753 A30 2.06661 0.00000 0.00000 0.01756 0.01823 2.08484 D1 3.06260 -0.00004 0.00000 -0.06120 -0.06205 3.00055 D2 0.90774 -0.00006 0.00000 -0.08564 -0.08685 0.82089 D3 -1.21352 0.00001 0.00000 -0.03161 -0.03165 -1.24517 D4 -1.08711 -0.00004 0.00000 -0.01568 -0.01637 -1.10348 D5 3.04122 -0.00006 0.00000 -0.04012 -0.04117 3.00005 D6 0.91996 0.00000 0.00000 0.01391 0.01402 0.93399 D7 0.92503 -0.00004 0.00000 -0.03220 -0.03248 0.89256 D8 -1.22983 -0.00007 0.00000 -0.05664 -0.05728 -1.28710 D9 2.93210 0.00000 0.00000 -0.00261 -0.00208 2.93002 D10 -0.00239 -0.00005 0.00000 0.12563 0.12556 0.12317 D11 1.78449 -0.00003 0.00000 0.15399 0.15334 1.93783 D12 -1.80246 -0.00004 0.00000 0.10571 0.10550 -1.69695 D13 -1.78872 -0.00002 0.00000 0.10851 0.10853 -1.68019 D14 -0.00184 0.00000 0.00000 0.13687 0.13630 0.13447 D15 2.69440 -0.00001 0.00000 0.08860 0.08847 2.78287 D16 1.79859 -0.00001 0.00000 0.10774 0.10729 1.90587 D17 -2.69772 0.00001 0.00000 0.13610 0.13506 -2.56266 D18 -0.00148 0.00000 0.00000 0.08782 0.08723 0.08575 D19 -1.04431 0.00003 0.00000 -0.02279 -0.02247 -1.06677 D20 1.91858 0.00002 0.00000 0.00206 0.00221 1.92079 D21 -2.95173 -0.00002 0.00000 -0.05228 -0.05207 -3.00380 D22 0.01116 -0.00002 0.00000 -0.02743 -0.02740 -0.01624 D23 0.60329 0.00003 0.00000 -0.01237 -0.01212 0.59116 D24 -2.71701 0.00003 0.00000 0.01248 0.01255 -2.70446 D25 -3.05859 0.00003 0.00000 -0.16162 -0.16084 3.06375 D26 1.09130 0.00002 0.00000 -0.21792 -0.21711 0.87419 D27 -0.92039 0.00000 0.00000 -0.22607 -0.22717 -1.14756 D28 -0.90314 -0.00002 0.00000 -0.14496 -0.14412 -1.04726 D29 -3.03643 -0.00003 0.00000 -0.20126 -0.20038 3.04637 D30 1.23506 -0.00005 0.00000 -0.20941 -0.21044 1.02462 D31 1.21639 0.00004 0.00000 -0.14055 -0.13993 1.07645 D32 -0.91691 0.00003 0.00000 -0.19685 -0.19620 -1.11310 D33 -2.92860 0.00001 0.00000 -0.20499 -0.20626 -3.13486 D34 -1.92091 0.00004 0.00000 -0.03402 -0.03419 -1.95510 D35 1.04302 0.00001 0.00000 0.02865 0.02806 1.07108 D36 -0.01159 0.00001 0.00000 -0.04727 -0.04754 -0.05913 D37 2.95234 -0.00003 0.00000 0.01539 0.01471 2.96705 D38 2.71461 0.00002 0.00000 -0.03243 -0.03187 2.68274 D39 -0.60464 -0.00001 0.00000 0.03024 0.03038 -0.57426 D40 -0.00058 0.00003 0.00000 0.06850 0.06887 0.06828 D41 -2.96566 0.00003 0.00000 0.04583 0.04614 -2.91951 D42 2.96550 -0.00001 0.00000 0.13001 0.13010 3.09560 D43 0.00043 -0.00001 0.00000 0.10734 0.10737 0.10780 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.310843 0.001800 NO RMS Displacement 0.085859 0.001200 NO Predicted change in Energy=-2.935253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709428 1.623272 -0.384726 2 6 0 1.419410 -0.174893 0.467741 3 6 0 -1.367383 -0.056083 0.497435 4 6 0 -0.669256 1.640541 -0.484296 5 1 0 1.252795 2.178590 0.392436 6 1 0 1.298867 1.416731 -1.290783 7 1 0 -1.303524 2.300003 0.121239 8 1 0 -1.080195 1.358253 -1.468356 9 1 0 -2.451270 0.102068 0.429844 10 1 0 2.508203 -0.105328 0.344397 11 6 0 -0.742481 -1.019803 -0.249102 12 1 0 -1.328724 -1.693005 -0.892472 13 6 0 0.653258 -1.061969 -0.302791 14 1 0 1.146468 -1.691518 -1.057244 15 1 0 1.029268 0.121969 1.456493 16 1 0 -0.922107 0.328468 1.426038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112859 0.000000 3 C 2.812754 2.789483 0.000000 4 C 1.382383 2.926552 2.080796 0.000000 5 H 1.098912 2.360575 3.445305 2.180009 0.000000 6 H 1.100471 2.374911 3.532109 2.138696 1.848182 7 H 2.183103 3.695882 2.386785 1.097205 2.573530 8 H 2.108847 3.513835 2.438679 1.103146 3.094890 9 H 3.601055 3.880762 1.097448 2.525495 4.246581 10 H 2.599091 1.097963 3.878919 3.719011 2.606653 11 C 3.018654 2.429303 1.369882 2.671724 3.823926 12 H 3.925502 3.421563 2.147755 3.422577 4.827472 13 C 2.687077 1.402716 2.394819 3.014224 3.368086 14 H 3.410442 2.168001 3.378035 3.837674 4.134079 15 H 2.397143 1.103616 2.587553 2.992943 2.326343 16 H 2.759943 2.579614 1.099297 2.331275 3.036689 6 7 8 9 10 6 H 0.000000 7 H 3.089727 0.000000 8 H 2.386396 1.861070 0.000000 9 H 4.330407 2.498695 2.657256 0.000000 10 H 2.540270 4.512724 4.278405 4.964544 0.000000 11 C 3.344981 3.387186 2.693655 2.153955 3.428623 12 H 4.090642 4.119752 3.115058 2.496180 4.332734 13 C 2.745340 3.913010 3.197010 3.395561 2.185140 14 H 3.120734 4.829443 3.798440 4.286269 2.516926 15 H 3.049035 3.459574 3.812213 3.628850 1.864315 16 H 3.673983 2.394771 3.076193 1.839022 3.622865 11 12 13 14 15 11 C 0.000000 12 H 1.100367 0.000000 13 C 1.397408 2.161987 0.000000 14 H 2.161579 2.480672 1.099449 0.000000 15 H 2.711419 3.791028 2.153641 3.101829 0.000000 16 H 2.157821 3.102770 2.721018 3.811303 1.962507 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 -1.316352 0.892394 -0.205984 2 6 0 0.624049 1.346762 0.495848 3 6 0 0.128651 -1.397745 0.554813 4 6 0 -1.529551 -0.470610 -0.294006 5 1 0 -1.728594 1.503605 0.608930 6 1 0 -1.104124 1.451503 -1.129776 7 1 0 -2.219069 -1.011098 0.366522 8 1 0 -1.385312 -0.912543 -1.294417 9 1 0 -0.180866 -2.449589 0.507752 10 1 0 0.694171 2.435306 0.370637 11 6 0 1.106090 -0.907580 -0.270370 12 1 0 1.639540 -1.577880 -0.960976 13 6 0 1.333992 0.469497 -0.337218 14 1 0 1.962852 0.874902 -1.142805 15 1 0 0.356430 0.997108 1.507821 16 1 0 -0.116296 -0.907613 1.507821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4183573 3.9078574 2.5077663 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 142.6563483742 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996309 0.006396 -0.000028 0.085599 Ang= 9.85 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) = 0.114475380510 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.015144466 -0.003057451 0.004374613 2 6 -0.016606620 -0.007065680 -0.010239599 3 6 -0.011921551 0.022771530 0.006590276 4 6 -0.005567920 -0.007263845 -0.003065303 5 1 -0.002863507 0.003376651 0.000278016 6 1 0.001075237 0.000332488 -0.000806339 7 1 0.001619729 0.000026444 0.002233601 8 1 -0.004664536 0.001242892 0.001198902 9 1 -0.002181491 -0.002117565 -0.000522573 10 1 -0.001987095 0.000172304 -0.001570247 11 6 0.015745655 -0.016675840 -0.007839647 12 1 0.000460461 0.001244389 -0.002446121 13 6 0.008180316 0.006813368 0.008385942 14 1 -0.000208142 -0.000710532 0.000122611 15 1 0.004459522 0.001471853 -0.000345606 16 1 -0.000684523 -0.000561006 0.003651474 ------------------------------------------------------------------- Cartesian Forces: Max 0.022771530 RMS 0.007028648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021955014 RMS 0.003418311 Search for a saddle point. Step number 24 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 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03438 0.00136 0.00614 0.01545 0.01842 Eigenvalues --- 0.02122 0.02306 0.02622 0.02860 0.03022 Eigenvalues --- 0.03414 0.03530 0.03706 0.04574 0.04615 Eigenvalues --- 0.04959 0.05481 0.06341 0.06926 0.07052 Eigenvalues --- 0.08651 0.09100 0.10561 0.11106 0.11713 Eigenvalues --- 0.12104 0.16688 0.18984 0.30501 0.30538 Eigenvalues --- 0.32113 0.32617 0.32912 0.34037 0.35201 Eigenvalues --- 0.35741 0.36045 0.36139 0.42326 0.47797 Eigenvalues --- 0.77905 2.36053 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D9 1 0.50556 0.45546 0.22360 0.16765 -0.16313 D6 D38 D7 D3 D4 1 -0.16241 0.16104 -0.15296 -0.15242 -0.15223 RFO step: Lambda0=1.865617752D-04 Lambda=-5.04276473D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03707612 RMS(Int)= 0.00104929 Iteration 2 RMS(Cart)= 0.00102110 RMS(Int)= 0.00045875 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00045875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99272 -0.00315 0.00000 -0.00229 -0.00224 3.99048 R2 2.61232 0.00930 0.00000 -0.00316 -0.00295 2.60938 R3 2.07664 0.00049 0.00000 0.00027 0.00027 2.07692 R4 2.07959 0.00118 0.00000 0.00032 0.00032 2.07991 R5 2.07485 -0.00178 0.00000 0.00156 0.00156 2.07641 R6 2.65075 -0.01322 0.00000 -0.04206 -0.04226 2.60849 R7 2.08553 -0.00149 0.00000 -0.00584 -0.00584 2.07970 R8 3.93213 -0.00397 0.00000 0.02104 0.02112 3.95326 R9 2.07388 0.00188 0.00000 0.00292 0.00292 2.07680 R10 2.58870 0.02196 0.00000 0.04545 0.04544 2.63414 R11 2.07737 0.00261 0.00000 0.00445 0.00445 2.08182 R12 2.07342 0.00031 0.00000 0.00424 0.00424 2.07766 R13 2.08464 0.00035 0.00000 -0.00396 -0.00396 2.08068 R14 2.07939 0.00042 0.00000 -0.00024 -0.00024 2.07915 R15 2.64072 -0.00223 0.00000 -0.00145 -0.00165 2.63906 R16 2.07766 0.00023 0.00000 0.00317 0.00317 2.08083 A1 1.95500 -0.00348 0.00000 -0.04760 -0.04750 1.90750 A2 1.54938 0.00520 0.00000 0.04130 0.04049 1.58986 A3 1.56327 -0.00029 0.00000 0.02504 0.02517 1.58844 A4 2.13858 -0.00227 0.00000 -0.02452 -0.02416 2.11442 A5 2.06830 0.00106 0.00000 0.00440 0.00471 2.07301 A6 1.99574 0.00079 0.00000 0.01553 0.01474 2.01048 A7 1.80696 -0.00276 0.00000 -0.03493 -0.03480 1.77216 A8 1.70423 0.00484 0.00000 0.03986 0.03989 1.74412 A9 1.58455 -0.00133 0.00000 -0.03777 -0.03911 1.54545 A10 2.11763 -0.00237 0.00000 -0.01587 -0.01563 2.10200 A11 2.01991 -0.00066 0.00000 -0.03023 -0.03158 1.98833 A12 2.05914 0.00279 0.00000 0.06162 0.06182 2.12096 A13 1.75667 0.00223 0.00000 0.03064 0.03086 1.78753 A14 1.73498 -0.00358 0.00000 -0.01461 -0.01506 1.71993 A15 1.54821 0.00297 0.00000 0.01899 0.01905 1.56726 A16 2.11572 0.00175 0.00000 -0.00884 -0.00896 2.10676 A17 1.98413 -0.00015 0.00000 0.00511 0.00447 1.98860 A18 2.11960 -0.00218 0.00000 -0.00856 -0.00838 2.11122 A19 1.86549 0.00220 0.00000 0.05356 0.05350 1.91899 A20 2.14633 -0.00036 0.00000 -0.02322 -0.02269 2.12365 A21 2.01814 0.00113 0.00000 0.04211 0.04254 2.06068 A22 1.60654 -0.00217 0.00000 -0.03771 -0.03723 1.56931 A23 1.65815 -0.00054 0.00000 -0.03732 -0.03893 1.61922 A24 2.01614 -0.00061 0.00000 -0.01140 -0.01249 2.00366 A25 2.10134 0.00100 0.00000 -0.01046 -0.01076 2.09058 A26 2.09185 -0.00054 0.00000 0.00724 0.00696 2.09881 A27 2.08427 -0.00053 0.00000 -0.00125 -0.00155 2.08273 A28 2.10059 0.00123 0.00000 0.00382 0.00361 2.10419 A29 2.08753 -0.00037 0.00000 0.00489 0.00496 2.09249 A30 2.08484 -0.00094 0.00000 -0.01098 -0.01097 2.07387 D1 3.00055 -0.00006 0.00000 -0.00103 -0.00138 2.99917 D2 0.82089 0.00155 0.00000 0.01228 0.01234 0.83324 D3 -1.24517 -0.00149 0.00000 -0.04760 -0.04688 -1.29205 D4 -1.10348 -0.00098 0.00000 -0.02063 -0.02163 -1.12511 D5 3.00005 0.00062 0.00000 -0.00733 -0.00791 2.99214 D6 0.93399 -0.00242 0.00000 -0.06720 -0.06713 0.86685 D7 0.89256 -0.00028 0.00000 -0.00651 -0.00666 0.88590 D8 -1.28710 0.00132 0.00000 0.00679 0.00707 -1.28004 D9 2.93002 -0.00171 0.00000 -0.05308 -0.05215 2.87786 D10 0.12317 0.00325 0.00000 -0.01145 -0.01119 0.11198 D11 1.93783 0.00194 0.00000 -0.03098 -0.03106 1.90676 D12 -1.69695 0.00214 0.00000 -0.01597 -0.01652 -1.71347 D13 -1.68019 0.00032 0.00000 -0.01609 -0.01600 -1.69619 D14 0.13447 -0.00100 0.00000 -0.03562 -0.03587 0.09859 D15 2.78287 -0.00079 0.00000 -0.02062 -0.02133 2.76154 D16 1.90587 0.00121 0.00000 -0.00825 -0.00788 1.89799 D17 -2.56266 -0.00010 0.00000 -0.02778 -0.02775 -2.59041 D18 0.08575 0.00010 0.00000 -0.01278 -0.01321 0.07254 D19 -1.06677 -0.00045 0.00000 0.00441 0.00438 -1.06239 D20 1.92079 -0.00111 0.00000 -0.01357 -0.01369 1.90710 D21 -3.00380 0.00044 0.00000 0.02532 0.02542 -2.97837 D22 -0.01624 -0.00022 0.00000 0.00733 0.00735 -0.00889 D23 0.59116 0.00116 0.00000 -0.00601 -0.00549 0.58568 D24 -2.70446 0.00050 0.00000 -0.02399 -0.02356 -2.72802 D25 3.06375 0.00112 0.00000 0.03960 0.03977 3.10352 D26 0.87419 0.00180 0.00000 0.06569 0.06643 0.94063 D27 -1.14756 0.00271 0.00000 0.08456 0.08407 -1.06349 D28 -1.04726 0.00251 0.00000 0.03525 0.03502 -1.01224 D29 3.04637 0.00319 0.00000 0.06134 0.06168 3.10805 D30 1.02462 0.00410 0.00000 0.08021 0.07932 1.10393 D31 1.07645 0.00056 0.00000 0.02888 0.02866 1.10511 D32 -1.11310 0.00124 0.00000 0.05497 0.05532 -1.05778 D33 -3.13486 0.00215 0.00000 0.07384 0.07295 -3.06190 D34 -1.95510 0.00049 0.00000 0.02056 0.02057 -1.93454 D35 1.07108 -0.00032 0.00000 -0.02437 -0.02444 1.04664 D36 -0.05913 0.00141 0.00000 0.04470 0.04461 -0.01452 D37 2.96705 0.00060 0.00000 -0.00022 -0.00040 2.96665 D38 2.68274 -0.00035 0.00000 0.00889 0.00902 2.69176 D39 -0.57426 -0.00116 0.00000 -0.03603 -0.03599 -0.61025 D40 0.06828 -0.00125 0.00000 -0.02730 -0.02691 0.04138 D41 -2.91951 -0.00064 0.00000 -0.01074 -0.01041 -2.92992 D42 3.09560 -0.00195 0.00000 -0.07240 -0.07233 3.02327 D43 0.10780 -0.00134 0.00000 -0.05584 -0.05583 0.05197 Item Value Threshold Converged? Maximum Force 0.021955 0.000450 NO RMS Force 0.003418 0.000300 NO Maximum Displacement 0.128881 0.001800 NO RMS Displacement 0.037002 0.001200 NO Predicted change in Energy=-2.646638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741268 1.635008 -0.399471 2 6 0 1.398733 -0.178692 0.459245 3 6 0 -1.399623 -0.058972 0.495649 4 6 0 -0.637627 1.631793 -0.472350 5 1 0 1.268472 2.215217 0.370813 6 1 0 1.320602 1.434805 -1.313637 7 1 0 -1.251402 2.276083 0.173371 8 1 0 -1.105103 1.359400 -1.431297 9 1 0 -2.485186 0.082925 0.399688 10 1 0 2.486021 -0.107517 0.317537 11 6 0 -0.741182 -1.037403 -0.247425 12 1 0 -1.314235 -1.684841 -0.927838 13 6 0 0.654441 -1.075738 -0.280151 14 1 0 1.150562 -1.719222 -1.023300 15 1 0 1.050900 0.190170 1.436033 16 1 0 -0.983882 0.304280 1.448984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111672 0.000000 3 C 2.873017 2.801153 0.000000 4 C 1.380823 2.879668 2.091973 0.000000 5 H 1.099056 2.399081 3.508027 2.164375 0.000000 6 H 1.100641 2.398455 3.592286 2.140381 1.857185 7 H 2.170221 3.623653 2.361846 1.099448 2.528330 8 H 2.133005 3.494148 2.410736 1.101050 3.100626 9 H 3.668463 3.893176 1.098995 2.563770 4.317111 10 H 2.568006 1.098791 3.890027 3.661461 2.623044 11 C 3.059829 2.411639 1.393927 2.680657 3.873043 12 H 3.940262 3.398924 2.162651 3.415455 4.854619 13 C 2.714759 1.380351 2.419682 3.006177 3.410451 14 H 3.436210 2.152385 3.401041 3.838028 4.175795 15 H 2.356375 1.100528 2.636562 2.927683 2.298445 16 H 2.857231 2.624824 1.101654 2.360871 3.144397 6 7 8 9 10 6 H 0.000000 7 H 3.087742 0.000000 8 H 2.429728 1.853826 0.000000 9 H 4.387150 2.526535 2.624218 0.000000 10 H 2.529365 4.435162 4.255166 4.975531 0.000000 11 C 3.391102 3.378843 2.697899 2.171507 3.405687 12 H 4.101634 4.111634 3.092671 2.501689 4.298937 13 C 2.795476 3.882347 3.217302 3.414958 2.156239 14 H 3.171922 4.812890 3.838281 4.300150 2.485736 15 H 3.030271 3.353497 3.773199 3.686382 1.843699 16 H 3.771050 2.363633 3.069853 1.844975 3.672870 11 12 13 14 15 11 C 0.000000 12 H 1.100240 0.000000 13 C 1.396533 2.160137 0.000000 14 H 2.155354 2.466885 1.101126 0.000000 15 H 2.748185 3.833721 2.169099 3.115129 0.000000 16 H 2.176424 3.116893 2.752900 3.842213 2.038020 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 -1.495787 0.621727 -0.213862 2 6 0 0.322365 1.420947 0.503585 3 6 0 0.425949 -1.378106 0.535687 4 6 0 -1.390036 -0.752738 -0.293447 5 1 0 -2.053475 1.102684 0.601974 6 1 0 -1.413911 1.213801 -1.138068 7 1 0 -1.931582 -1.414431 0.397695 8 1 0 -1.157733 -1.198614 -1.273009 9 1 0 0.362643 -2.471592 0.445859 10 1 0 0.155161 2.499079 0.373143 11 6 0 1.288442 -0.645733 -0.278419 12 1 0 1.923584 -1.166991 -1.010139 13 6 0 1.214399 0.748536 -0.307283 14 1 0 1.756751 1.292746 -1.096059 15 1 0 0.059599 1.046475 1.504528 16 1 0 0.106969 -0.990959 1.516508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4075085 3.8818855 2.4843301 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 142.4421193918 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994367 -0.007004 0.001891 -0.105741 Ang= -12.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112231111769 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 0.009464838 -0.004872640 0.001723052 2 6 0.004234801 0.009245579 0.000832068 3 6 0.004994149 -0.000705948 -0.005430156 4 6 -0.010967349 -0.003350230 -0.000184163 5 1 -0.000868556 0.001377138 0.000020694 6 1 0.001241871 -0.000180692 0.000478262 7 1 0.001463174 0.000682129 0.001238086 8 1 -0.001720120 0.000946005 -0.000340537 9 1 0.000446300 -0.001209546 -0.001490103 10 1 0.000256257 -0.000445399 -0.000946252 11 6 -0.001203439 0.004603598 0.004979759 12 1 0.000199645 0.000601610 -0.000666570 13 6 -0.007108724 -0.003769055 -0.002012395 14 1 -0.000032601 -0.000785975 0.000441788 15 1 -0.000154574 -0.001269413 0.001162278 16 1 -0.000245671 -0.000867162 0.000194190 ------------------------------------------------------------------- Cartesian Forces: Max 0.010967349 RMS 0.003373300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008919054 RMS 0.001635200 Search for a saddle point. Step number 25 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 15 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03628 -0.00015 0.00576 0.01553 0.01628 Eigenvalues --- 0.01893 0.02250 0.02623 0.02723 0.02999 Eigenvalues --- 0.03442 0.03523 0.03558 0.04434 0.04631 Eigenvalues --- 0.05338 0.05440 0.06455 0.06804 0.07037 Eigenvalues --- 0.08748 0.09246 0.10520 0.11110 0.11742 Eigenvalues --- 0.12080 0.16664 0.19003 0.30502 0.30538 Eigenvalues --- 0.32247 0.32643 0.32927 0.34035 0.35210 Eigenvalues --- 0.35742 0.36057 0.36264 0.43683 0.48579 Eigenvalues --- 0.78052 2.36554 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D39 1 0.53369 0.47116 0.24218 0.17827 0.16334 D7 D38 D4 A3 D8 1 -0.15226 0.14286 -0.13489 -0.13189 -0.13082 RFO step: Lambda0=2.462191834D-04 Lambda=-3.10217517D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09520544 RMS(Int)= 0.01729266 Iteration 2 RMS(Cart)= 0.01581206 RMS(Int)= 0.00123720 Iteration 3 RMS(Cart)= 0.00030271 RMS(Int)= 0.00119838 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00119838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99048 -0.00373 0.00000 0.00652 0.00686 3.99734 R2 2.60938 0.00892 0.00000 0.00128 0.00077 2.61014 R3 2.07692 0.00032 0.00000 0.00314 0.00314 2.08006 R4 2.07991 0.00029 0.00000 -0.00529 -0.00529 2.07462 R5 2.07641 0.00035 0.00000 0.00197 0.00197 2.07839 R6 2.60849 0.00633 0.00000 0.03104 0.03136 2.63985 R7 2.07970 0.00065 0.00000 -0.00025 -0.00025 2.07945 R8 3.95326 -0.00331 0.00000 0.09987 0.09918 4.05243 R9 2.07680 -0.00047 0.00000 -0.00248 -0.00248 2.07432 R10 2.63414 -0.00691 0.00000 -0.07426 -0.07402 2.56012 R11 2.08182 -0.00021 0.00000 -0.00192 -0.00192 2.07990 R12 2.07766 0.00031 0.00000 0.00659 0.00659 2.08425 R13 2.08068 0.00079 0.00000 -0.01032 -0.01032 2.07036 R14 2.07915 -0.00005 0.00000 0.00859 0.00859 2.08774 R15 2.63906 -0.00180 0.00000 0.00095 0.00144 2.64051 R16 2.08083 0.00015 0.00000 0.00346 0.00346 2.08428 A1 1.90750 -0.00021 0.00000 0.02881 0.02376 1.93125 A2 1.58986 0.00031 0.00000 -0.02492 -0.02303 1.56683 A3 1.58844 0.00016 0.00000 -0.01180 -0.01080 1.57764 A4 2.11442 -0.00024 0.00000 -0.05406 -0.05337 2.06105 A5 2.07301 0.00022 0.00000 0.04581 0.04608 2.11909 A6 2.01048 -0.00009 0.00000 0.01199 0.01164 2.02212 A7 1.77216 0.00038 0.00000 -0.01154 -0.01069 1.76147 A8 1.74412 -0.00116 0.00000 -0.00769 -0.00957 1.73455 A9 1.54545 0.00143 0.00000 0.01472 0.01475 1.56020 A10 2.10200 0.00077 0.00000 -0.02659 -0.02658 2.07543 A11 1.98833 0.00034 0.00000 0.01808 0.01809 2.00642 A12 2.12096 -0.00137 0.00000 0.01223 0.01236 2.13332 A13 1.78753 -0.00075 0.00000 -0.01378 -0.01149 1.77604 A14 1.71993 0.00111 0.00000 0.02084 0.01805 1.73798 A15 1.56726 0.00070 0.00000 -0.02136 -0.02142 1.54585 A16 2.10676 -0.00065 0.00000 -0.02121 -0.02098 2.08579 A17 1.98860 0.00068 0.00000 0.03238 0.03208 2.02068 A18 2.11122 -0.00047 0.00000 -0.00515 -0.00472 2.10650 A19 1.91899 -0.00107 0.00000 0.00769 0.00144 1.92043 A20 2.12365 -0.00116 0.00000 -0.08264 -0.08292 2.04072 A21 2.06068 0.00107 0.00000 0.09415 0.09490 2.15558 A22 1.56931 0.00172 0.00000 -0.02227 -0.02131 1.54800 A23 1.61922 -0.00047 0.00000 -0.04536 -0.04325 1.57597 A24 2.00366 0.00002 0.00000 0.01509 0.01395 2.01761 A25 2.09058 -0.00051 0.00000 -0.00368 -0.00525 2.08533 A26 2.09881 0.00127 0.00000 0.03432 0.03243 2.13124 A27 2.08273 -0.00075 0.00000 -0.04576 -0.04736 2.03536 A28 2.10419 0.00029 0.00000 0.03083 0.03010 2.13429 A29 2.09249 0.00006 0.00000 -0.01493 -0.01511 2.07737 A30 2.07387 -0.00033 0.00000 -0.02325 -0.02347 2.05040 D1 2.99917 -0.00066 0.00000 0.04465 0.04481 3.04399 D2 0.83324 -0.00120 0.00000 0.08018 0.08020 0.91344 D3 -1.29205 0.00001 0.00000 0.06553 0.06564 -1.22641 D4 -1.12511 -0.00085 0.00000 -0.01770 -0.01773 -1.14284 D5 2.99214 -0.00139 0.00000 0.01783 0.01766 3.00979 D6 0.86685 -0.00018 0.00000 0.00318 0.00310 0.86995 D7 0.88590 -0.00092 0.00000 -0.00676 -0.00663 0.87927 D8 -1.28004 -0.00146 0.00000 0.02877 0.02875 -1.25128 D9 2.87786 -0.00025 0.00000 0.01412 0.01419 2.89206 D10 0.11198 -0.00121 0.00000 -0.17394 -0.17474 -0.06276 D11 1.90676 -0.00037 0.00000 -0.23937 -0.24009 1.66667 D12 -1.71347 -0.00049 0.00000 -0.17084 -0.17068 -1.88415 D13 -1.69619 -0.00133 0.00000 -0.13519 -0.13502 -1.83120 D14 0.09859 -0.00048 0.00000 -0.20062 -0.20037 -0.10178 D15 2.76154 -0.00060 0.00000 -0.13208 -0.13095 2.63059 D16 1.89799 -0.00104 0.00000 -0.14822 -0.14885 1.74914 D17 -2.59041 -0.00019 0.00000 -0.21366 -0.21420 -2.80461 D18 0.07254 -0.00031 0.00000 -0.14512 -0.14478 -0.07225 D19 -1.06239 -0.00004 0.00000 0.06930 0.07090 -0.99149 D20 1.90710 0.00006 0.00000 0.01731 0.01800 1.92509 D21 -2.97837 -0.00001 0.00000 0.09930 0.10015 -2.87823 D22 -0.00889 0.00009 0.00000 0.04731 0.04724 0.03836 D23 0.58568 0.00063 0.00000 0.08477 0.08523 0.67091 D24 -2.72802 0.00073 0.00000 0.03278 0.03233 -2.69569 D25 3.10352 0.00050 0.00000 0.19021 0.18999 -2.98968 D26 0.94063 0.00127 0.00000 0.28824 0.28849 1.22912 D27 -1.06349 0.00116 0.00000 0.27524 0.27500 -0.78849 D28 -1.01224 -0.00005 0.00000 0.17050 0.17014 -0.84210 D29 3.10805 0.00073 0.00000 0.26852 0.26864 -2.90649 D30 1.10393 0.00062 0.00000 0.25552 0.25516 1.35909 D31 1.10511 -0.00030 0.00000 0.16338 0.16298 1.26809 D32 -1.05778 0.00047 0.00000 0.26140 0.26148 -0.79630 D33 -3.06190 0.00037 0.00000 0.24841 0.24799 -2.81391 D34 -1.93454 0.00092 0.00000 0.11842 0.11748 -1.81705 D35 1.04664 0.00087 0.00000 0.00548 0.00283 1.04947 D36 -0.01452 0.00052 0.00000 0.10791 0.10774 0.09322 D37 2.96665 0.00047 0.00000 -0.00503 -0.00691 2.95974 D38 2.69176 -0.00050 0.00000 0.13194 0.13276 2.82452 D39 -0.61025 -0.00055 0.00000 0.01899 0.01811 -0.59214 D40 0.04138 -0.00022 0.00000 -0.10675 -0.10774 -0.06636 D41 -2.92992 -0.00035 0.00000 -0.05605 -0.05632 -2.98624 D42 3.02327 -0.00025 0.00000 -0.21538 -0.21570 2.80757 D43 0.05197 -0.00038 0.00000 -0.16468 -0.16428 -0.11231 Item Value Threshold Converged? Maximum Force 0.008919 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.361247 0.001800 NO RMS Displacement 0.105996 0.001200 NO Predicted change in Energy=-2.987541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739654 1.606650 -0.472341 2 6 0 1.422626 -0.146984 0.493484 3 6 0 -1.441568 -0.104756 0.449127 4 6 0 -0.639898 1.670273 -0.448247 5 1 0 1.299408 2.218178 0.251738 6 1 0 1.283704 1.325728 -1.383574 7 1 0 -1.098638 2.257991 0.364535 8 1 0 -1.268064 1.513958 -1.332150 9 1 0 -2.515546 0.011529 0.254301 10 1 0 2.502319 -0.088776 0.292204 11 6 0 -0.737170 -1.039887 -0.232575 12 1 0 -1.231143 -1.612542 -1.037936 13 6 0 0.658358 -1.095775 -0.190003 14 1 0 1.161506 -1.787020 -0.886806 15 1 0 1.106827 0.275889 1.459053 16 1 0 -1.089619 0.262842 1.425041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115302 0.000000 3 C 2.921600 2.864849 0.000000 4 C 1.381229 2.905734 2.144455 0.000000 5 H 1.100719 2.380676 3.598325 2.133328 0.000000 6 H 1.097839 2.389880 3.582204 2.166516 1.863051 7 H 2.122246 3.486733 2.389002 1.102937 2.401028 8 H 2.186045 3.651230 2.413149 1.095586 3.097828 9 H 3.697128 3.948612 1.097684 2.600589 4.407175 10 H 2.562418 1.099836 3.947040 3.676419 2.602051 11 C 3.040174 2.447276 1.354756 2.720468 3.872622 12 H 3.816691 3.396409 2.128157 3.387356 4.768791 13 C 2.718350 1.396948 2.408381 3.066461 3.404169 14 H 3.444813 2.159421 3.375015 3.923043 4.166163 15 H 2.374032 1.100398 2.767519 2.938223 2.295035 16 H 2.958398 2.710559 1.100638 2.385859 3.302640 6 7 8 9 10 6 H 0.000000 7 H 3.098476 0.000000 8 H 2.559217 1.860384 0.000000 9 H 4.340974 2.658265 2.516015 0.000000 10 H 2.508800 4.298772 4.407161 5.019011 0.000000 11 C 3.317358 3.370935 2.830731 2.122532 3.416767 12 H 3.882956 4.118921 3.140530 2.440732 4.246159 13 C 2.771163 3.826526 3.438940 3.390752 2.155635 14 H 3.154506 4.799606 4.122814 4.249425 2.464117 15 H 3.035453 3.160819 3.868299 3.826605 1.855240 16 H 3.827623 2.259508 3.033024 1.862005 3.782720 11 12 13 14 15 11 C 0.000000 12 H 1.104784 0.000000 13 C 1.397296 2.134538 0.000000 14 H 2.142708 2.403758 1.102955 0.000000 15 H 2.827225 3.907330 2.191341 3.124361 0.000000 16 H 2.137525 3.098927 2.740371 3.822843 2.196748 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 -1.492095 0.594146 -0.274976 2 6 0 0.274967 1.457704 0.503653 3 6 0 0.500369 -1.398257 0.497140 4 6 0 -1.421959 -0.784520 -0.228579 5 1 0 -2.080110 1.109543 0.499742 6 1 0 -1.354584 1.142764 -1.215911 7 1 0 -1.881130 -1.278879 0.643913 8 1 0 -1.294069 -1.413795 -1.116253 9 1 0 0.467930 -2.482250 0.327386 10 1 0 0.095223 2.522809 0.296574 11 6 0 1.293251 -0.624234 -0.282343 12 1 0 1.828560 -1.079479 -1.134835 13 6 0 1.220463 0.771014 -0.261826 14 1 0 1.789337 1.321660 -1.029733 15 1 0 -0.019494 1.124203 1.510105 16 1 0 0.198365 -1.061694 1.500596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3431008 3.8583299 2.4325059 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 142.0780835523 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.004940 -0.004088 -0.009310 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114286340602 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.005061887 0.002648551 -0.003114172 2 6 -0.011126339 -0.017737200 -0.007470484 3 6 -0.014918681 0.012192943 0.016771834 4 6 0.004940288 0.004921996 0.005569475 5 1 0.002312978 -0.001032576 -0.000024766 6 1 -0.000631697 0.000830343 -0.001165376 7 1 -0.002954873 0.000866401 -0.002227840 8 1 0.001991315 -0.002366103 -0.001232059 9 1 -0.001499956 0.002761669 0.001011501 10 1 -0.000325536 -0.000622195 0.001275510 11 6 0.013244537 -0.013898395 -0.018235405 12 1 -0.001012396 -0.003563123 0.002562983 13 6 0.017068979 0.012986002 0.006744469 14 1 0.000782428 0.000807195 0.000510450 15 1 -0.001717408 -0.000506693 -0.001654096 16 1 -0.001091751 0.001711185 0.000677974 ------------------------------------------------------------------- Cartesian Forces: Max 0.018235405 RMS 0.007295920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027286152 RMS 0.003989535 Search for a saddle point. Step number 26 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 16 17 18 19 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04080 0.00322 0.00613 0.01558 0.01781 Eigenvalues --- 0.01909 0.02248 0.02619 0.02728 0.02994 Eigenvalues --- 0.03441 0.03527 0.03538 0.04472 0.04645 Eigenvalues --- 0.05323 0.05462 0.06429 0.06765 0.07023 Eigenvalues --- 0.08748 0.09282 0.10387 0.10938 0.11643 Eigenvalues --- 0.11972 0.16562 0.19026 0.30502 0.30539 Eigenvalues --- 0.32342 0.32669 0.32936 0.34035 0.35206 Eigenvalues --- 0.35739 0.36057 0.36321 0.44499 0.49465 Eigenvalues --- 0.78053 2.36453 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D39 1 0.53940 0.46187 0.22717 0.16836 0.16492 D38 D7 D17 A3 D4 1 0.15879 -0.15512 -0.14042 -0.14013 -0.13996 RFO step: Lambda0=2.019228566D-04 Lambda=-4.72897305D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03204350 RMS(Int)= 0.00090116 Iteration 2 RMS(Cart)= 0.00087249 RMS(Int)= 0.00014395 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00014395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99734 0.00484 0.00000 0.01673 0.01665 4.01399 R2 2.61014 -0.00177 0.00000 0.00296 0.00293 2.61307 R3 2.08006 0.00059 0.00000 0.00147 0.00147 2.08153 R4 2.07462 0.00044 0.00000 0.00142 0.00142 2.07603 R5 2.07839 -0.00059 0.00000 -0.00039 -0.00039 2.07800 R6 2.63985 -0.02014 0.00000 -0.03635 -0.03633 2.60352 R7 2.07945 -0.00115 0.00000 0.00092 0.00092 2.08037 R8 4.05243 0.00207 0.00000 -0.03997 -0.03991 4.01252 R9 2.07432 0.00158 0.00000 0.00186 0.00186 2.07619 R10 2.56012 0.02729 0.00000 0.05460 0.05461 2.61472 R11 2.07990 0.00082 0.00000 -0.00136 -0.00136 2.07854 R12 2.08425 0.00005 0.00000 -0.00454 -0.00454 2.07971 R13 2.07036 0.00019 0.00000 0.00757 0.00757 2.07793 R14 2.08774 0.00043 0.00000 -0.00453 -0.00453 2.08321 R15 2.64051 0.00330 0.00000 0.00042 0.00045 2.64096 R16 2.08428 -0.00047 0.00000 -0.00046 -0.00046 2.08382 A1 1.93125 0.00094 0.00000 -0.00498 -0.00509 1.92616 A2 1.56683 0.00093 0.00000 0.00266 0.00272 1.56955 A3 1.57764 -0.00189 0.00000 0.00351 0.00351 1.58115 A4 2.06105 -0.00068 0.00000 0.01568 0.01568 2.07673 A5 2.11909 0.00106 0.00000 -0.00737 -0.00733 2.11175 A6 2.02212 -0.00042 0.00000 -0.00939 -0.00939 2.01273 A7 1.76147 -0.00005 0.00000 0.01330 0.01325 1.77473 A8 1.73455 0.00362 0.00000 0.00130 0.00126 1.73581 A9 1.56020 -0.00236 0.00000 -0.01003 -0.01013 1.55007 A10 2.07543 -0.00252 0.00000 0.01044 0.01034 2.08577 A11 2.00642 0.00074 0.00000 0.00040 0.00045 2.00687 A12 2.13332 0.00133 0.00000 -0.01313 -0.01311 2.12020 A13 1.77604 0.00100 0.00000 -0.00844 -0.00852 1.76752 A14 1.73798 -0.00369 0.00000 0.00076 0.00081 1.73880 A15 1.54585 0.00001 0.00000 -0.00004 -0.00002 1.54582 A16 2.08579 0.00214 0.00000 0.00282 0.00280 2.08858 A17 2.02068 -0.00159 0.00000 -0.01314 -0.01317 2.00751 A18 2.10650 0.00049 0.00000 0.01336 0.01335 2.11985 A19 1.92043 0.00016 0.00000 -0.00302 -0.00333 1.91710 A20 2.04072 0.00334 0.00000 0.03895 0.03888 2.07960 A21 2.15558 -0.00315 0.00000 -0.04654 -0.04654 2.10904 A22 1.54800 -0.00243 0.00000 0.02057 0.02018 1.56818 A23 1.57597 0.00224 0.00000 0.00767 0.00736 1.58333 A24 2.01761 -0.00022 0.00000 -0.00099 -0.00111 2.01650 A25 2.08533 0.00111 0.00000 0.00233 0.00167 2.08699 A26 2.13124 -0.00194 0.00000 -0.01100 -0.01141 2.11983 A27 2.03536 0.00112 0.00000 0.02308 0.02254 2.05790 A28 2.13429 0.00082 0.00000 -0.01069 -0.01069 2.12361 A29 2.07737 -0.00135 0.00000 0.00802 0.00782 2.08519 A30 2.05040 0.00066 0.00000 0.00884 0.00861 2.05901 D1 3.04399 0.00157 0.00000 0.01985 0.01991 3.06390 D2 0.91344 0.00307 0.00000 0.00408 0.00412 0.91755 D3 -1.22641 0.00183 0.00000 0.01922 0.01924 -1.20717 D4 -1.14284 0.00144 0.00000 0.03703 0.03707 -1.10578 D5 3.00979 0.00293 0.00000 0.02126 0.02127 3.03106 D6 0.86995 0.00169 0.00000 0.03641 0.03639 0.90634 D7 0.87927 0.00102 0.00000 0.02765 0.02770 0.90696 D8 -1.25128 0.00252 0.00000 0.01189 0.01190 -1.23938 D9 2.89206 0.00128 0.00000 0.02703 0.02702 2.91908 D10 -0.06276 0.00374 0.00000 0.03099 0.03099 -0.03176 D11 1.66667 0.00240 0.00000 0.07167 0.07178 1.73845 D12 -1.88415 0.00239 0.00000 0.04863 0.04853 -1.83562 D13 -1.83120 0.00234 0.00000 0.02308 0.02310 -1.80810 D14 -0.10178 0.00100 0.00000 0.06377 0.06389 -0.03789 D15 2.63059 0.00099 0.00000 0.04073 0.04064 2.67123 D16 1.74914 0.00255 0.00000 0.02796 0.02796 1.77711 D17 -2.80461 0.00122 0.00000 0.06864 0.06875 -2.73587 D18 -0.07225 0.00120 0.00000 0.04560 0.04550 -0.02675 D19 -0.99149 0.00019 0.00000 -0.02535 -0.02528 -1.01677 D20 1.92509 0.00096 0.00000 0.00829 0.00838 1.93347 D21 -2.87823 -0.00116 0.00000 -0.04578 -0.04579 -2.92402 D22 0.03836 -0.00039 0.00000 -0.01214 -0.01214 0.02622 D23 0.67091 -0.00001 0.00000 -0.03951 -0.03948 0.63143 D24 -2.69569 0.00077 0.00000 -0.00588 -0.00582 -2.70151 D25 -2.98968 0.00084 0.00000 -0.02718 -0.02716 -3.01684 D26 1.22912 -0.00182 0.00000 -0.07692 -0.07684 1.15228 D27 -0.78849 -0.00156 0.00000 -0.07565 -0.07573 -0.86422 D28 -0.84210 0.00215 0.00000 -0.02672 -0.02672 -0.86881 D29 -2.90649 -0.00050 0.00000 -0.07646 -0.07639 -2.98288 D30 1.35909 -0.00024 0.00000 -0.07519 -0.07529 1.28380 D31 1.26809 0.00239 0.00000 -0.01310 -0.01309 1.25500 D32 -0.79630 -0.00027 0.00000 -0.06283 -0.06277 -0.85907 D33 -2.81391 -0.00001 0.00000 -0.06156 -0.06166 -2.87557 D34 -1.81705 -0.00209 0.00000 -0.06692 -0.06671 -1.88376 D35 1.04947 -0.00065 0.00000 -0.00121 -0.00122 1.04825 D36 0.09322 -0.00250 0.00000 -0.07557 -0.07543 0.01779 D37 2.95974 -0.00106 0.00000 -0.00986 -0.00994 2.94980 D38 2.82452 0.00004 0.00000 -0.07015 -0.07003 2.75449 D39 -0.59214 0.00147 0.00000 -0.00445 -0.00454 -0.59668 D40 -0.06636 0.00060 0.00000 0.03717 0.03706 -0.02930 D41 -2.98624 0.00009 0.00000 0.00408 0.00394 -2.98230 D42 2.80757 0.00201 0.00000 0.09821 0.09851 2.90608 D43 -0.11231 0.00150 0.00000 0.06512 0.06539 -0.04692 Item Value Threshold Converged? Maximum Force 0.027286 0.000450 NO RMS Force 0.003990 0.000300 NO Maximum Displacement 0.094283 0.001800 NO RMS Displacement 0.032033 0.001200 NO Predicted change in Energy=-2.507517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735003 1.615154 -0.457095 2 6 0 1.414751 -0.165608 0.480286 3 6 0 -1.427310 -0.085145 0.463320 4 6 0 -0.646534 1.671028 -0.439337 5 1 0 1.302897 2.214211 0.272234 6 1 0 1.278843 1.353153 -1.374969 7 1 0 -1.148531 2.283530 0.324870 8 1 0 -1.230228 1.478543 -1.351123 9 1 0 -2.503937 0.042378 0.285303 10 1 0 2.500079 -0.104220 0.314506 11 6 0 -0.724407 -1.042345 -0.246743 12 1 0 -1.248309 -1.656969 -0.997090 13 6 0 0.672139 -1.089004 -0.222561 14 1 0 1.179064 -1.771979 -0.924374 15 1 0 1.068146 0.236887 1.444550 16 1 0 -1.068910 0.287683 1.434076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.124113 0.000000 3 C 2.900652 2.843251 0.000000 4 C 1.382780 2.909954 2.123333 0.000000 5 H 1.101497 2.391513 3.574575 2.145149 0.000000 6 H 1.098589 2.401474 3.573691 2.164145 1.858838 7 H 2.146134 3.548640 2.389040 1.100533 2.452973 8 H 2.163349 3.612922 2.403365 1.099592 3.097292 9 H 3.676344 3.929045 1.098670 2.574403 4.382809 10 H 2.582075 1.099630 3.930253 3.690658 2.609627 11 C 3.039149 2.423477 1.383652 2.721313 3.870976 12 H 3.864183 3.390971 2.153013 3.427650 4.806857 13 C 2.715038 1.377725 2.426077 3.066539 3.399104 14 H 3.447929 2.146869 3.400630 3.927131 4.163762 15 H 2.372100 1.100883 2.700707 2.923340 2.310680 16 H 2.931349 2.698844 1.099918 2.366795 3.269076 6 7 8 9 10 6 H 0.000000 7 H 3.105993 0.000000 8 H 2.512315 1.861083 0.000000 9 H 4.334057 2.619438 2.522458 0.000000 10 H 2.543556 4.360483 4.381169 5.006247 0.000000 11 C 3.320288 3.401186 2.798283 2.150912 3.404760 12 H 3.948433 4.157531 3.155488 2.471621 4.264003 13 C 2.767718 3.871499 3.388945 3.409605 2.144668 14 H 3.159025 4.839986 4.068500 4.280152 2.461976 15 H 3.039758 3.218087 3.826228 3.760513 1.855744 16 H 3.812860 2.284751 3.033398 1.854496 3.760944 11 12 13 14 15 11 C 0.000000 12 H 1.102386 0.000000 13 C 1.397535 2.147230 0.000000 14 H 2.148197 2.431183 1.102710 0.000000 15 H 2.776717 3.861898 2.166580 3.107998 0.000000 16 H 2.170900 3.118400 2.769650 3.854592 2.137685 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 -1.395932 0.794468 -0.265047 2 6 0 0.490765 1.388564 0.509085 3 6 0 0.276776 -1.446620 0.505244 4 6 0 -1.514319 -0.582998 -0.239523 5 1 0 -1.900744 1.388151 0.513413 6 1 0 -1.191418 1.327406 -1.203690 7 1 0 -2.079264 -1.057488 0.577097 8 1 0 -1.430968 -1.173140 -1.163583 9 1 0 0.083923 -2.515765 0.341496 10 1 0 0.465536 2.475913 0.347153 11 6 0 1.198849 -0.787615 -0.288473 12 1 0 1.719334 -1.338034 -1.089341 13 6 0 1.312492 0.605187 -0.271435 14 1 0 1.953324 1.081187 -1.032176 15 1 0 0.159774 1.059097 1.506000 16 1 0 0.008729 -1.073244 1.504524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3641658 3.8505734 2.4412972 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 142.1033699999 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997509 -0.003279 0.002151 0.070436 Ang= -8.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111904513989 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 -0.001612794 0.002480174 0.000580788 2 6 0.001964949 0.000203126 0.003028425 3 6 0.001610624 -0.004028262 -0.002249549 4 6 0.002470155 0.000147819 -0.000263250 5 1 0.000779653 -0.000896375 -0.000344206 6 1 -0.000800290 0.000042828 -0.000561857 7 1 -0.000865294 0.000490923 -0.000720542 8 1 0.000753065 -0.000503343 0.000400745 9 1 -0.000183081 0.000278930 0.000374386 10 1 -0.000084676 0.000418114 0.000787889 11 6 -0.002589812 0.003779013 0.001133387 12 1 -0.000485871 -0.000839556 0.001290893 13 6 -0.001067095 -0.001829633 -0.002959786 14 1 0.000054190 0.000270978 -0.000238074 15 1 -0.000249980 0.000454953 -0.000561873 16 1 0.000306257 -0.000469689 0.000302622 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028262 RMS 0.001425368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004205162 RMS 0.000713352 Search for a saddle point. Step number 27 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 15 16 17 18 19 20 21 22 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04237 -0.00077 0.00689 0.01553 0.01806 Eigenvalues --- 0.01877 0.02246 0.02626 0.02720 0.03000 Eigenvalues --- 0.03459 0.03514 0.03537 0.04453 0.04778 Eigenvalues --- 0.05357 0.05581 0.06449 0.06873 0.07043 Eigenvalues --- 0.08766 0.09294 0.10480 0.11076 0.11681 Eigenvalues --- 0.12005 0.16587 0.19036 0.30504 0.30539 Eigenvalues --- 0.32501 0.32721 0.32991 0.34037 0.35208 Eigenvalues --- 0.35742 0.36066 0.36363 0.45220 0.51500 Eigenvalues --- 0.78123 2.36707 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D39 1 -0.54142 -0.48438 -0.24122 -0.18918 -0.15742 D7 A3 D23 D4 D38 1 0.14462 0.13817 0.12909 0.12884 -0.12883 RFO step: Lambda0=1.745167096D-05 Lambda=-2.49003539D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09860640 RMS(Int)= 0.01344655 Iteration 2 RMS(Cart)= 0.01257189 RMS(Int)= 0.00144354 Iteration 3 RMS(Cart)= 0.00019295 RMS(Int)= 0.00142919 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00142919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01399 0.00083 0.00000 -0.04079 -0.04003 3.97396 R2 2.61307 -0.00159 0.00000 0.00070 0.00120 2.61427 R3 2.08153 -0.00031 0.00000 -0.01411 -0.01411 2.06742 R4 2.07603 0.00006 0.00000 0.00906 0.00906 2.08509 R5 2.07800 -0.00018 0.00000 -0.00771 -0.00771 2.07029 R6 2.60352 0.00314 0.00000 0.05391 0.05358 2.65711 R7 2.08037 -0.00025 0.00000 -0.00286 -0.00286 2.07751 R8 4.01252 0.00136 0.00000 -0.03912 -0.03958 3.97294 R9 2.07619 0.00015 0.00000 0.00473 0.00473 2.08091 R10 2.61472 -0.00421 0.00000 -0.03711 -0.03730 2.57742 R11 2.07854 0.00021 0.00000 0.01009 0.01009 2.08863 R12 2.07971 0.00017 0.00000 0.00021 0.00021 2.07991 R13 2.07793 -0.00064 0.00000 -0.00155 -0.00155 2.07638 R14 2.08321 -0.00018 0.00000 -0.00226 -0.00226 2.08095 R15 2.64096 0.00051 0.00000 -0.00270 -0.00314 2.63782 R16 2.08382 0.00001 0.00000 -0.00753 -0.00753 2.07629 A1 1.92616 -0.00049 0.00000 -0.03638 -0.04122 1.88495 A2 1.56955 -0.00051 0.00000 0.01991 0.02207 1.59162 A3 1.58115 0.00076 0.00000 0.01169 0.01027 1.59142 A4 2.07673 0.00085 0.00000 0.07158 0.07221 2.14894 A5 2.11175 -0.00069 0.00000 -0.08099 -0.08081 2.03094 A6 2.01273 -0.00005 0.00000 0.01425 0.01410 2.02683 A7 1.77473 -0.00002 0.00000 0.00755 0.00924 1.78397 A8 1.73581 -0.00041 0.00000 0.01207 0.00855 1.74436 A9 1.55007 -0.00013 0.00000 -0.02807 -0.02808 1.52199 A10 2.08577 0.00035 0.00000 0.03663 0.03644 2.12221 A11 2.00687 -0.00025 0.00000 -0.00865 -0.00871 1.99816 A12 2.12020 0.00011 0.00000 -0.02704 -0.02644 2.09376 A13 1.76752 0.00019 0.00000 0.02123 0.02428 1.79180 A14 1.73880 0.00034 0.00000 -0.01191 -0.01467 1.72413 A15 1.54582 -0.00023 0.00000 0.03917 0.03818 1.58400 A16 2.08858 -0.00030 0.00000 0.01925 0.01894 2.10752 A17 2.00751 0.00001 0.00000 -0.02011 -0.02108 1.98643 A18 2.11985 0.00018 0.00000 -0.01857 -0.01809 2.10176 A19 1.91710 0.00055 0.00000 0.02489 0.01893 1.93603 A20 2.07960 0.00009 0.00000 0.05839 0.05745 2.13706 A21 2.10904 -0.00003 0.00000 -0.06015 -0.05919 2.04985 A22 1.56818 0.00006 0.00000 0.01207 0.01270 1.58089 A23 1.58333 -0.00050 0.00000 0.01088 0.01351 1.59684 A24 2.01650 -0.00013 0.00000 -0.01927 -0.01974 1.99676 A25 2.08699 -0.00050 0.00000 -0.00515 -0.00550 2.08149 A26 2.11983 0.00032 0.00000 -0.00744 -0.00954 2.11029 A27 2.05790 0.00028 0.00000 0.02742 0.02677 2.08467 A28 2.12361 -0.00054 0.00000 -0.03177 -0.03268 2.09093 A29 2.08519 0.00020 0.00000 0.00827 0.00820 2.09339 A30 2.05901 0.00038 0.00000 0.03076 0.03073 2.08974 D1 3.06390 0.00001 0.00000 -0.06648 -0.06588 2.99802 D2 0.91755 -0.00022 0.00000 -0.11261 -0.11170 0.80585 D3 -1.20717 -0.00027 0.00000 -0.08093 -0.08034 -1.28752 D4 -1.10578 0.00061 0.00000 0.01203 0.01196 -1.09382 D5 3.03106 0.00038 0.00000 -0.03410 -0.03387 2.99720 D6 0.90634 0.00033 0.00000 -0.00241 -0.00251 0.90383 D7 0.90696 0.00055 0.00000 0.02654 0.02674 0.93370 D8 -1.23938 0.00032 0.00000 -0.01959 -0.01909 -1.25847 D9 2.91908 0.00027 0.00000 0.01209 0.01227 2.93135 D10 -0.03176 -0.00049 0.00000 0.17611 0.17426 0.14250 D11 1.73845 -0.00001 0.00000 0.23515 0.23361 1.97206 D12 -1.83562 -0.00022 0.00000 0.17569 0.17521 -1.66041 D13 -1.80810 0.00005 0.00000 0.13932 0.13934 -1.66876 D14 -0.03789 0.00052 0.00000 0.19836 0.19869 0.16080 D15 2.67123 0.00031 0.00000 0.13890 0.14029 2.81151 D16 1.77711 -0.00022 0.00000 0.12258 0.12250 1.89961 D17 -2.73587 0.00025 0.00000 0.18162 0.18185 -2.55402 D18 -0.02675 0.00004 0.00000 0.12216 0.12345 0.09670 D19 -1.01677 -0.00034 0.00000 -0.09461 -0.09181 -1.10858 D20 1.93347 -0.00008 0.00000 -0.04647 -0.04560 1.88788 D21 -2.92402 -0.00019 0.00000 -0.12538 -0.12363 -3.04765 D22 0.02622 0.00007 0.00000 -0.07724 -0.07741 -0.05119 D23 0.63143 -0.00073 0.00000 -0.12630 -0.12530 0.50613 D24 -2.70151 -0.00047 0.00000 -0.07816 -0.07908 -2.78059 D25 -3.01684 -0.00034 0.00000 -0.19265 -0.19314 3.07321 D26 1.15228 -0.00058 0.00000 -0.26639 -0.26645 0.88583 D27 -0.86422 -0.00045 0.00000 -0.24731 -0.24717 -1.11139 D28 -0.86881 -0.00048 0.00000 -0.16910 -0.16991 -1.03873 D29 -2.98288 -0.00072 0.00000 -0.24284 -0.24323 3.05708 D30 1.28380 -0.00059 0.00000 -0.22375 -0.22395 1.05985 D31 1.25500 -0.00031 0.00000 -0.18168 -0.18255 1.07245 D32 -0.85907 -0.00055 0.00000 -0.25542 -0.25587 -1.11493 D33 -2.87557 -0.00043 0.00000 -0.23633 -0.23659 -3.11215 D34 -1.88376 -0.00077 0.00000 -0.13420 -0.13650 -2.02027 D35 1.04825 -0.00023 0.00000 -0.04780 -0.05207 0.99618 D36 0.01779 -0.00043 0.00000 -0.10914 -0.10964 -0.09185 D37 2.94980 0.00011 0.00000 -0.02274 -0.02520 2.92460 D38 2.75449 -0.00075 0.00000 -0.16942 -0.16881 2.58568 D39 -0.59668 -0.00021 0.00000 -0.08302 -0.08437 -0.68106 D40 -0.02930 0.00013 0.00000 0.13653 0.13522 0.10592 D41 -2.98230 -0.00011 0.00000 0.09133 0.09146 -2.89085 D42 2.90608 0.00057 0.00000 0.21785 0.21607 3.12214 D43 -0.04692 0.00033 0.00000 0.17265 0.17230 0.12538 Item Value Threshold Converged? Maximum Force 0.004205 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.370802 0.001800 NO RMS Displacement 0.106186 0.001200 NO Predicted change in Energy=-2.495524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763675 1.659327 -0.377568 2 6 0 1.401176 -0.165616 0.450376 3 6 0 -1.395539 -0.070740 0.491993 4 6 0 -0.616048 1.626613 -0.473108 5 1 0 1.296306 2.222050 0.394801 6 1 0 1.324058 1.459699 -1.306854 7 1 0 -1.265278 2.280677 0.128650 8 1 0 -1.049997 1.315347 -1.433371 9 1 0 -2.482814 0.076146 0.397988 10 1 0 2.489511 -0.101479 0.342445 11 6 0 -0.756730 -1.033913 -0.232219 12 1 0 -1.350600 -1.725329 -0.850187 13 6 0 0.636255 -1.061126 -0.317753 14 1 0 1.123281 -1.683401 -1.081153 15 1 0 1.016539 0.198836 1.413622 16 1 0 -0.981038 0.270206 1.458190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.102930 0.000000 3 C 2.900254 2.798633 0.000000 4 C 1.383414 2.852034 2.102388 0.000000 5 H 1.094032 2.390614 3.537281 2.182867 0.000000 6 H 1.103383 2.394880 3.601986 2.118255 1.864827 7 H 2.181510 3.632882 2.382887 1.100642 2.576040 8 H 2.126605 3.427827 2.397428 1.098773 3.109575 9 H 3.694271 3.891860 1.101172 2.578288 4.345878 10 H 2.568533 1.095553 3.888048 3.646357 2.612521 11 C 3.096175 2.424135 1.363914 2.675110 3.899923 12 H 4.018634 3.420005 2.130993 3.452139 4.913034 13 C 2.724092 1.406081 2.400987 2.969232 3.423835 14 H 3.434848 2.174046 3.379337 3.788294 4.178627 15 H 2.324937 1.099370 2.596187 2.874654 2.282468 16 H 2.888544 2.623084 1.105257 2.388090 3.182261 6 7 8 9 10 6 H 0.000000 7 H 3.072351 0.000000 8 H 2.381802 1.848815 0.000000 9 H 4.394654 2.532764 2.634854 0.000000 10 H 2.552595 4.451833 4.205833 4.975807 0.000000 11 C 3.420909 3.372737 2.654767 2.146802 3.426040 12 H 4.184106 4.124740 3.110654 2.466812 4.336555 13 C 2.793913 3.870756 3.120204 3.396214 2.188913 14 H 3.157583 4.783592 3.720173 4.276422 2.528970 15 H 3.014188 3.345430 3.690871 3.645825 1.845875 16 H 3.791283 2.427028 3.075419 1.848519 3.664388 11 12 13 14 15 11 C 0.000000 12 H 1.101191 0.000000 13 C 1.395874 2.161537 0.000000 14 H 2.162629 2.484993 1.098726 0.000000 15 H 2.715317 3.798761 2.174806 3.126997 0.000000 16 H 2.146747 3.073653 2.746280 3.833145 1.999348 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 -1.623681 0.263187 -0.193693 2 6 0 -0.035712 1.451699 0.504953 3 6 0 0.753466 -1.233258 0.528315 4 6 0 -1.167394 -1.038170 -0.303713 5 1 0 -2.267860 0.603890 0.622310 6 1 0 -1.676987 0.844538 -1.129985 7 1 0 -1.540134 -1.850836 0.338200 8 1 0 -0.805752 -1.366567 -1.287925 9 1 0 0.948186 -2.313097 0.435513 10 1 0 -0.445111 2.463597 0.411726 11 6 0 1.413377 -0.335479 -0.258305 12 1 0 2.209704 -0.691843 -0.930235 13 6 0 0.996665 0.994641 -0.333114 14 1 0 1.378489 1.641007 -1.135373 15 1 0 -0.191095 0.986132 1.488680 16 1 0 0.370237 -0.932536 1.520432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4372517 3.8663331 2.4846641 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 142.5021781356 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983769 -0.002926 0.002270 -0.179403 Ang= -20.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115197918545 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004752695 -0.011127024 -0.003794363 2 6 -0.014520682 -0.006155301 -0.015246578 3 6 -0.012015497 0.023359431 0.018221021 4 6 -0.010056509 0.000419889 0.002628781 5 1 -0.001255154 0.003887954 0.001099106 6 1 0.003572734 0.000870922 0.002366989 7 1 0.002703447 -0.001062782 0.002133872 8 1 -0.002520395 0.001202611 -0.002494888 9 1 0.000802494 -0.000493789 -0.000529904 10 1 0.000267344 -0.001050555 -0.002806081 11 6 0.015080863 -0.020344114 -0.015448829 12 1 0.001231690 0.000917894 -0.004361938 13 6 0.011764527 0.011009120 0.015658630 14 1 0.000131281 -0.001186957 0.001072811 15 1 0.001392206 -0.002696467 0.003273848 16 1 -0.001331044 0.002449168 -0.001772477 ------------------------------------------------------------------- Cartesian Forces: Max 0.023359431 RMS 0.008274071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029451243 RMS 0.004277797 Search for a saddle point. Step number 28 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 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04289 0.00190 0.00620 0.01583 0.01880 Eigenvalues --- 0.02002 0.02226 0.02630 0.02855 0.03013 Eigenvalues --- 0.03461 0.03515 0.03578 0.04503 0.04946 Eigenvalues --- 0.05236 0.05751 0.06494 0.06815 0.07065 Eigenvalues --- 0.08770 0.09294 0.10565 0.11204 0.11710 Eigenvalues --- 0.12104 0.16686 0.19027 0.30513 0.30540 Eigenvalues --- 0.32583 0.32775 0.33176 0.34048 0.35209 Eigenvalues --- 0.35744 0.36074 0.36383 0.45562 0.53914 Eigenvalues --- 0.78152 2.36884 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D39 1 0.54215 0.49225 0.23001 0.16930 0.15518 D7 D17 D38 A3 D8 1 -0.14271 -0.13759 0.13380 -0.13243 -0.12612 RFO step: Lambda0=2.725082556D-04 Lambda=-5.69394078D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04092910 RMS(Int)= 0.00117142 Iteration 2 RMS(Cart)= 0.00129323 RMS(Int)= 0.00026142 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00026142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97396 -0.00182 0.00000 0.03085 0.03102 4.00498 R2 2.61427 0.00632 0.00000 -0.00286 -0.00263 2.61165 R3 2.06742 0.00216 0.00000 0.00973 0.00973 2.07715 R4 2.08509 -0.00034 0.00000 -0.00564 -0.00564 2.07946 R5 2.07029 0.00048 0.00000 0.00543 0.00543 2.07572 R6 2.65711 -0.01992 0.00000 -0.04385 -0.04386 2.61324 R7 2.07751 0.00149 0.00000 0.00329 0.00329 2.08079 R8 3.97294 -0.00489 0.00000 0.00956 0.00956 3.98250 R9 2.08091 -0.00081 0.00000 -0.00489 -0.00489 2.07603 R10 2.57742 0.02945 0.00000 0.03902 0.03879 2.61621 R11 2.08863 -0.00129 0.00000 -0.00785 -0.00785 2.08078 R12 2.07991 -0.00106 0.00000 -0.00154 -0.00154 2.07837 R13 2.07638 0.00284 0.00000 0.00305 0.00305 2.07943 R14 2.08095 0.00121 0.00000 0.00015 0.00015 2.08110 R15 2.63782 -0.00088 0.00000 0.00285 0.00261 2.64043 R16 2.07629 -0.00001 0.00000 0.00486 0.00486 2.08115 A1 1.88495 0.00243 0.00000 0.02855 0.02822 1.91316 A2 1.59162 0.00232 0.00000 -0.00770 -0.00715 1.58447 A3 1.59142 -0.00360 0.00000 -0.01456 -0.01570 1.57572 A4 2.14894 -0.00372 0.00000 -0.04001 -0.03993 2.10901 A5 2.03094 0.00374 0.00000 0.04980 0.04988 2.08082 A6 2.02683 -0.00063 0.00000 -0.01352 -0.01355 2.01328 A7 1.78397 -0.00071 0.00000 -0.00782 -0.00772 1.77625 A8 1.74436 0.00276 0.00000 -0.00591 -0.00648 1.73789 A9 1.52199 0.00114 0.00000 0.02269 0.02261 1.54459 A10 2.12221 -0.00259 0.00000 -0.01976 -0.01998 2.10223 A11 1.99816 0.00064 0.00000 -0.00081 -0.00077 1.99739 A12 2.09376 0.00080 0.00000 0.01901 0.01923 2.11299 A13 1.79180 -0.00042 0.00000 -0.01214 -0.01179 1.78000 A14 1.72413 -0.00302 0.00000 -0.00054 -0.00077 1.72336 A15 1.58400 0.00125 0.00000 -0.01980 -0.01998 1.56402 A16 2.10752 0.00227 0.00000 -0.00572 -0.00589 2.10163 A17 1.98643 -0.00059 0.00000 0.01151 0.01124 1.99767 A18 2.10176 -0.00072 0.00000 0.00872 0.00863 2.11040 A19 1.93603 -0.00307 0.00000 -0.01836 -0.01886 1.91717 A20 2.13706 0.00058 0.00000 -0.02428 -0.02467 2.11239 A21 2.04985 -0.00055 0.00000 0.02400 0.02418 2.07403 A22 1.58089 -0.00025 0.00000 -0.00805 -0.00865 1.57224 A23 1.59684 0.00308 0.00000 0.00721 0.00761 1.60445 A24 1.99676 0.00025 0.00000 0.01096 0.01097 2.00772 A25 2.08149 0.00352 0.00000 0.00954 0.00952 2.09102 A26 2.11029 -0.00303 0.00000 -0.00180 -0.00225 2.10803 A27 2.08467 -0.00055 0.00000 -0.01142 -0.01148 2.07319 A28 2.09093 0.00271 0.00000 0.01834 0.01823 2.10915 A29 2.09339 -0.00124 0.00000 -0.00321 -0.00332 2.09007 A30 2.08974 -0.00152 0.00000 -0.01839 -0.01848 2.07126 D1 2.99802 0.00093 0.00000 0.00533 0.00546 3.00348 D2 0.80585 0.00293 0.00000 0.03205 0.03231 0.83816 D3 -1.28752 0.00179 0.00000 0.00904 0.00913 -1.27839 D4 -1.09382 -0.00152 0.00000 -0.03381 -0.03380 -1.12761 D5 2.99720 0.00048 0.00000 -0.00709 -0.00694 2.99026 D6 0.90383 -0.00065 0.00000 -0.03010 -0.03013 0.87371 D7 0.93370 -0.00219 0.00000 -0.04808 -0.04791 0.88579 D8 -1.25847 -0.00019 0.00000 -0.02136 -0.02106 -1.27953 D9 2.93135 -0.00133 0.00000 -0.04437 -0.04424 2.88711 D10 0.14250 0.00339 0.00000 -0.04765 -0.04798 0.09452 D11 1.97206 0.00106 0.00000 -0.08583 -0.08604 1.88602 D12 -1.66041 0.00177 0.00000 -0.05750 -0.05775 -1.71816 D13 -1.66876 0.00041 0.00000 -0.03937 -0.03927 -1.70803 D14 0.16080 -0.00192 0.00000 -0.07754 -0.07733 0.08347 D15 2.81151 -0.00122 0.00000 -0.04922 -0.04904 2.76248 D16 1.89961 0.00205 0.00000 -0.02776 -0.02746 1.87214 D17 -2.55402 -0.00027 0.00000 -0.06594 -0.06552 -2.61954 D18 0.09670 0.00043 0.00000 -0.03761 -0.03723 0.05947 D19 -1.10858 0.00056 0.00000 0.04491 0.04535 -1.06323 D20 1.88788 0.00001 0.00000 0.01758 0.01767 1.90555 D21 -3.04765 0.00054 0.00000 0.06737 0.06762 -2.98003 D22 -0.05119 0.00000 0.00000 0.04004 0.03995 -0.01124 D23 0.50613 0.00366 0.00000 0.07185 0.07208 0.57821 D24 -2.78059 0.00312 0.00000 0.04452 0.04440 -2.73619 D25 3.07321 0.00137 0.00000 0.05838 0.05835 3.13156 D26 0.88583 0.00172 0.00000 0.09430 0.09428 0.98011 D27 -1.11139 0.00141 0.00000 0.08344 0.08346 -1.02793 D28 -1.03873 0.00254 0.00000 0.04786 0.04779 -0.99094 D29 3.05708 0.00289 0.00000 0.08378 0.08372 3.14080 D30 1.05985 0.00258 0.00000 0.07291 0.07290 1.13275 D31 1.07245 0.00171 0.00000 0.05294 0.05285 1.12530 D32 -1.11493 0.00206 0.00000 0.08887 0.08879 -1.02614 D33 -3.11215 0.00175 0.00000 0.07800 0.07797 -3.03419 D34 -2.02027 0.00256 0.00000 0.07721 0.07688 -1.94339 D35 0.99618 0.00193 0.00000 0.04235 0.04168 1.03786 D36 -0.09185 0.00083 0.00000 0.05973 0.05971 -0.03214 D37 2.92460 0.00020 0.00000 0.02488 0.02451 2.94911 D38 2.58568 0.00308 0.00000 0.09900 0.09913 2.68481 D39 -0.68106 0.00245 0.00000 0.06415 0.06393 -0.61712 D40 0.10592 -0.00032 0.00000 -0.06076 -0.06100 0.04491 D41 -2.89085 0.00020 0.00000 -0.03475 -0.03485 -2.92570 D42 3.12214 -0.00066 0.00000 -0.09419 -0.09437 3.02777 D43 0.12538 -0.00014 0.00000 -0.06818 -0.06821 0.05716 Item Value Threshold Converged? Maximum Force 0.029451 0.000450 NO RMS Force 0.004278 0.000300 NO Maximum Displacement 0.143892 0.001800 NO RMS Displacement 0.040896 0.001200 NO Predicted change in Energy=-3.155509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742320 1.637726 -0.407378 2 6 0 1.406893 -0.177296 0.461910 3 6 0 -1.406099 -0.067101 0.490804 4 6 0 -0.638187 1.643107 -0.471915 5 1 0 1.272712 2.217571 0.361170 6 1 0 1.321811 1.420460 -1.317249 7 1 0 -1.234291 2.286345 0.191801 8 1 0 -1.126141 1.373738 -1.420702 9 1 0 -2.489501 0.072352 0.373815 10 1 0 2.493628 -0.110608 0.316667 11 6 0 -0.741216 -1.036558 -0.240467 12 1 0 -1.306285 -1.692284 -0.921290 13 6 0 0.655108 -1.074041 -0.274971 14 1 0 1.148205 -1.718086 -1.019899 15 1 0 1.053869 0.193941 1.436588 16 1 0 -1.000070 0.298030 1.446967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119345 0.000000 3 C 2.885977 2.815298 0.000000 4 C 1.382024 2.892793 2.107446 0.000000 5 H 1.099183 2.400738 3.523146 2.162307 0.000000 6 H 1.100400 2.392796 3.594911 2.146101 1.858733 7 H 2.164881 3.621925 2.378576 1.099825 2.513658 8 H 2.141882 3.516561 2.410030 1.100388 3.105095 9 H 3.674958 3.905377 1.098587 2.570971 4.330862 10 H 2.578370 1.098424 3.903855 3.675002 2.629265 11 C 3.062765 2.417858 1.384440 2.691613 3.873916 12 H 3.943330 3.401436 2.155271 3.431198 4.856222 13 C 2.716397 1.382869 2.418453 3.015674 3.408932 14 H 3.435316 2.153302 3.395945 3.845659 4.172799 15 H 2.362581 1.101108 2.648413 2.933517 2.302063 16 H 2.875639 2.643812 1.101103 2.371139 3.166879 6 7 8 9 10 6 H 0.000000 7 H 3.092029 0.000000 8 H 2.450583 1.855993 0.000000 9 H 4.382144 2.551557 2.602430 0.000000 10 H 2.527253 4.433774 4.280708 4.986814 0.000000 11 C 3.384151 3.386983 2.711207 2.159519 3.410571 12 H 4.093025 4.132026 3.111648 2.488220 4.298090 13 C 2.784488 3.883284 3.236845 3.409356 2.158331 14 H 3.157377 4.814558 3.859102 4.287308 2.486073 15 H 3.026510 3.341156 3.782654 3.701316 1.849292 16 H 3.780459 2.362984 3.065381 1.849592 3.694657 11 12 13 14 15 11 C 0.000000 12 H 1.101272 0.000000 13 C 1.397253 2.155694 0.000000 14 H 2.154508 2.456606 1.101297 0.000000 15 H 2.747539 3.832462 2.167077 3.114333 0.000000 16 H 2.166925 3.108659 2.754499 3.842556 2.056601 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 -1.504205 0.609077 -0.217479 2 6 0 0.310997 1.432137 0.503103 3 6 0 0.448997 -1.379647 0.530082 4 6 0 -1.394565 -0.766853 -0.286673 5 1 0 -2.063265 1.089460 0.597926 6 1 0 -1.413365 1.202290 -1.139828 7 1 0 -1.927005 -1.414545 0.425099 8 1 0 -1.162190 -1.232609 -1.256171 9 1 0 0.395354 -2.471460 0.420714 10 1 0 0.138245 2.508443 0.367979 11 6 0 1.293804 -0.635237 -0.275416 12 1 0 1.938396 -1.143265 -1.009725 13 6 0 1.206563 0.758921 -0.307495 14 1 0 1.742137 1.303800 -1.100668 15 1 0 0.052859 1.051326 1.503497 16 1 0 0.129285 -1.003825 1.514444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3907324 3.8687113 2.4694263 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 142.3211293672 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993428 0.001931 -0.001302 0.114434 Ang= 13.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112012572070 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 0.003407388 -0.002577800 0.000067265 2 6 -0.000046529 0.002312911 -0.000503898 3 6 0.000987089 0.000944309 -0.000455351 4 6 -0.004107866 -0.000664269 -0.000266714 5 1 -0.000608434 0.000971605 -0.000069711 6 1 0.000767615 -0.000040841 0.000445733 7 1 0.000883335 -0.000262093 0.000979915 8 1 -0.001023674 0.000732591 -0.000201052 9 1 -0.000079700 -0.000600282 -0.000555125 10 1 -0.000003720 -0.000089403 -0.000794459 11 6 0.000497617 -0.000421805 0.000399519 12 1 0.000141390 0.000881528 -0.000954375 13 6 -0.000897264 -0.000343529 0.000998139 14 1 -0.000050720 -0.000655230 0.000443124 15 1 0.000375174 -0.000653513 0.000436793 16 1 -0.000241701 0.000465822 0.000030198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107866 RMS 0.001080687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003284279 RMS 0.000512707 Search for a saddle point. Step number 29 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 15 17 18 19 20 21 22 23 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04484 0.00132 0.00649 0.01581 0.01728 Eigenvalues --- 0.01915 0.02261 0.02632 0.02829 0.03001 Eigenvalues --- 0.03442 0.03528 0.03530 0.04517 0.04953 Eigenvalues --- 0.05293 0.05775 0.06462 0.06857 0.07062 Eigenvalues --- 0.08760 0.09409 0.10538 0.11157 0.11710 Eigenvalues --- 0.12043 0.16633 0.19049 0.30514 0.30539 Eigenvalues --- 0.32585 0.32775 0.33170 0.34045 0.35210 Eigenvalues --- 0.35743 0.36075 0.36394 0.45673 0.54230 Eigenvalues --- 0.78212 2.36863 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D39 1 -0.55424 -0.50972 -0.23265 -0.17286 -0.15128 D17 D23 A3 A23 D7 1 0.14093 0.14079 0.13577 0.12423 0.12323 RFO step: Lambda0=2.107085011D-05 Lambda=-6.93241038D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03049614 RMS(Int)= 0.00060206 Iteration 2 RMS(Cart)= 0.00069210 RMS(Int)= 0.00010752 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00498 -0.00106 0.00000 0.00580 0.00585 4.01083 R2 2.61165 0.00328 0.00000 -0.00033 -0.00030 2.61135 R3 2.07715 0.00017 0.00000 0.00140 0.00140 2.07856 R4 2.07946 0.00004 0.00000 -0.00172 -0.00172 2.07773 R5 2.07572 0.00010 0.00000 0.00033 0.00033 2.07605 R6 2.61324 0.00041 0.00000 0.00313 0.00310 2.61635 R7 2.08079 0.00005 0.00000 -0.00221 -0.00221 2.07858 R8 3.98250 -0.00134 0.00000 0.00838 0.00835 3.99085 R9 2.07603 0.00006 0.00000 0.00095 0.00095 2.07697 R10 2.61621 -0.00005 0.00000 -0.00875 -0.00875 2.60746 R11 2.08078 0.00009 0.00000 0.00089 0.00089 2.08167 R12 2.07837 -0.00004 0.00000 0.00053 0.00053 2.07890 R13 2.07943 0.00045 0.00000 -0.00110 -0.00110 2.07833 R14 2.08110 -0.00001 0.00000 0.00048 0.00048 2.08158 R15 2.64043 -0.00035 0.00000 0.00063 0.00059 2.64102 R16 2.08115 0.00006 0.00000 0.00140 0.00140 2.08255 A1 1.91316 0.00007 0.00000 0.00904 0.00872 1.92188 A2 1.58447 0.00037 0.00000 -0.00108 -0.00092 1.58355 A3 1.57572 -0.00017 0.00000 -0.00146 -0.00148 1.57424 A4 2.10901 -0.00049 0.00000 -0.01702 -0.01695 2.09205 A5 2.08082 0.00044 0.00000 0.01644 0.01639 2.09721 A6 2.01328 -0.00006 0.00000 -0.00241 -0.00242 2.01086 A7 1.77625 -0.00004 0.00000 -0.00605 -0.00592 1.77032 A8 1.73789 -0.00004 0.00000 0.00105 0.00071 1.73860 A9 1.54459 0.00043 0.00000 0.00440 0.00447 1.54906 A10 2.10223 -0.00001 0.00000 -0.00994 -0.00988 2.09235 A11 1.99739 0.00015 0.00000 0.00588 0.00588 2.00327 A12 2.11299 -0.00027 0.00000 0.00489 0.00486 2.11785 A13 1.78000 -0.00029 0.00000 -0.00419 -0.00399 1.77602 A14 1.72336 0.00025 0.00000 0.00276 0.00254 1.72590 A15 1.56402 0.00013 0.00000 -0.00763 -0.00766 1.55636 A16 2.10163 -0.00008 0.00000 -0.00209 -0.00205 2.09959 A17 1.99767 0.00013 0.00000 0.00135 0.00130 1.99898 A18 2.11040 -0.00008 0.00000 0.00442 0.00441 2.11480 A19 1.91717 -0.00054 0.00000 -0.00208 -0.00248 1.91469 A20 2.11239 -0.00037 0.00000 -0.01749 -0.01750 2.09489 A21 2.07403 0.00042 0.00000 0.01945 0.01948 2.09351 A22 1.57224 0.00039 0.00000 -0.00536 -0.00533 1.56691 A23 1.60445 0.00005 0.00000 -0.00501 -0.00486 1.59959 A24 2.00772 0.00002 0.00000 0.00363 0.00360 2.01132 A25 2.09102 -0.00003 0.00000 -0.00004 0.00001 2.09102 A26 2.10803 0.00009 0.00000 0.00167 0.00130 2.10933 A27 2.07319 -0.00008 0.00000 -0.00531 -0.00530 2.06789 A28 2.10915 0.00027 0.00000 0.00915 0.00884 2.11799 A29 2.09007 0.00002 0.00000 -0.00209 -0.00197 2.08810 A30 2.07126 -0.00031 0.00000 -0.00866 -0.00853 2.06273 D1 3.00348 -0.00014 0.00000 0.00816 0.00813 3.01161 D2 0.83816 -0.00010 0.00000 0.02057 0.02052 0.85868 D3 -1.27839 0.00010 0.00000 0.01473 0.01470 -1.26369 D4 -1.12761 -0.00050 0.00000 -0.00862 -0.00862 -1.13623 D5 2.99026 -0.00046 0.00000 0.00379 0.00377 2.99403 D6 0.87371 -0.00026 0.00000 -0.00205 -0.00205 0.87166 D7 0.88579 -0.00055 0.00000 -0.01107 -0.01107 0.87472 D8 -1.27953 -0.00051 0.00000 0.00134 0.00132 -1.27821 D9 2.88711 -0.00031 0.00000 -0.00450 -0.00450 2.88260 D10 0.09452 -0.00024 0.00000 -0.04389 -0.04397 0.05054 D11 1.88602 -0.00031 0.00000 -0.06099 -0.06105 1.82497 D12 -1.71816 -0.00016 0.00000 -0.04614 -0.04614 -1.76430 D13 -1.70803 -0.00050 0.00000 -0.04019 -0.04018 -1.74821 D14 0.08347 -0.00058 0.00000 -0.05729 -0.05725 0.02622 D15 2.76248 -0.00043 0.00000 -0.04244 -0.04235 2.72013 D16 1.87214 -0.00020 0.00000 -0.03195 -0.03199 1.84016 D17 -2.61954 -0.00027 0.00000 -0.04905 -0.04906 -2.66860 D18 0.05947 -0.00012 0.00000 -0.03420 -0.03416 0.02531 D19 -1.06323 0.00021 0.00000 0.03806 0.03820 -1.02504 D20 1.90555 0.00010 0.00000 0.02640 0.02643 1.93198 D21 -2.98003 0.00029 0.00000 0.04864 0.04874 -2.93128 D22 -0.01124 0.00018 0.00000 0.03698 0.03697 0.02573 D23 0.57821 0.00064 0.00000 0.04496 0.04499 0.62320 D24 -2.73619 0.00053 0.00000 0.03330 0.03322 -2.70297 D25 3.13156 0.00031 0.00000 0.03809 0.03810 -3.11352 D26 0.98011 0.00068 0.00000 0.05996 0.05996 1.04008 D27 -1.02793 0.00065 0.00000 0.05661 0.05661 -0.97132 D28 -0.99094 0.00021 0.00000 0.03547 0.03551 -0.95543 D29 3.14080 0.00058 0.00000 0.05734 0.05737 -3.08502 D30 1.13275 0.00055 0.00000 0.05399 0.05402 1.18677 D31 1.12530 0.00018 0.00000 0.03885 0.03885 1.16415 D32 -1.02614 0.00055 0.00000 0.06072 0.06071 -0.96544 D33 -3.03419 0.00051 0.00000 0.05737 0.05736 -2.97683 D34 -1.94339 0.00067 0.00000 0.05407 0.05392 -1.88947 D35 1.03786 0.00050 0.00000 0.02688 0.02663 1.06449 D36 -0.03214 0.00045 0.00000 0.05006 0.05002 0.01789 D37 2.94911 0.00028 0.00000 0.02287 0.02274 2.97185 D38 2.68481 0.00038 0.00000 0.06049 0.06053 2.74534 D39 -0.61712 0.00021 0.00000 0.03331 0.03324 -0.58388 D40 0.04491 -0.00030 0.00000 -0.05706 -0.05715 -0.01224 D41 -2.92570 -0.00023 0.00000 -0.04613 -0.04615 -2.97185 D42 3.02777 -0.00047 0.00000 -0.08350 -0.08362 2.94416 D43 0.05716 -0.00039 0.00000 -0.07258 -0.07261 -0.01545 Item Value Threshold Converged? Maximum Force 0.003284 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.105287 0.001800 NO RMS Displacement 0.030485 0.001200 NO Predicted change in Energy=-3.653013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736569 1.628056 -0.425742 2 6 0 1.412748 -0.172503 0.471765 3 6 0 -1.411219 -0.075827 0.480439 4 6 0 -0.644586 1.650501 -0.464042 5 1 0 1.273321 2.222110 0.328470 6 1 0 1.310686 1.395340 -1.334096 7 1 0 -1.204750 2.280643 0.242619 8 1 0 -1.171874 1.411764 -1.399215 9 1 0 -2.494104 0.059852 0.350272 10 1 0 2.496498 -0.105449 0.304728 11 6 0 -0.737248 -1.034439 -0.248050 12 1 0 -1.284642 -1.654693 -0.975379 13 6 0 0.659374 -1.085785 -0.246019 14 1 0 1.156598 -1.757716 -0.964183 15 1 0 1.071492 0.212190 1.444094 16 1 0 -1.016107 0.293254 1.440192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.122440 0.000000 3 C 2.887451 2.825634 0.000000 4 C 1.381868 2.903738 2.111866 0.000000 5 H 1.099926 2.402945 3.537000 2.152482 0.000000 6 H 1.099488 2.393675 3.586870 2.155270 1.857167 7 H 2.154366 3.594680 2.377423 1.100105 2.480248 8 H 2.153273 3.562406 2.409006 1.099807 3.101698 9 H 3.674059 3.915640 1.099087 2.571768 4.343884 10 H 2.576039 1.098596 3.911778 3.679779 2.629498 11 C 3.048376 2.425603 1.379808 2.695207 3.870385 12 H 3.894077 3.401033 2.151335 3.405208 4.824189 13 C 2.720881 1.384511 2.415597 3.038931 3.413084 14 H 3.453954 2.154173 3.392546 3.887202 4.186119 15 H 2.369206 1.099940 2.678701 2.941877 2.307625 16 H 2.887088 2.655958 1.101571 2.367752 3.193414 6 7 8 9 10 6 H 0.000000 7 H 3.097936 0.000000 8 H 2.483468 1.857861 0.000000 9 H 4.370017 2.570202 2.576172 0.000000 10 H 2.518782 4.404149 4.319989 4.993547 0.000000 11 C 3.358177 3.383649 2.738246 2.154532 3.409648 12 H 4.020834 4.120287 3.097662 2.481897 4.282038 13 C 2.786413 3.878990 3.304706 3.407708 2.153928 14 H 3.178418 4.831219 3.956846 4.284737 2.476985 15 H 3.029091 3.302017 3.815242 3.732711 1.851942 16 H 3.784868 2.327978 3.055741 1.851183 3.713036 11 12 13 14 15 11 C 0.000000 12 H 1.101527 0.000000 13 C 1.397567 2.152863 0.000000 14 H 2.150030 2.443438 1.102036 0.000000 15 H 2.772900 3.858817 2.170498 3.112486 0.000000 16 H 2.165801 3.114738 2.748143 3.835120 2.089176 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 -1.451488 0.707947 -0.236547 2 6 0 0.408385 1.415735 0.501463 3 6 0 0.357691 -1.409338 0.525917 4 6 0 -1.455183 -0.673532 -0.269102 5 1 0 -1.987180 1.238390 0.564391 6 1 0 -1.306616 1.281973 -1.163036 7 1 0 -2.013473 -1.240617 0.490476 8 1 0 -1.289113 -1.200783 -1.219893 9 1 0 0.228580 -2.494722 0.410748 10 1 0 0.310053 2.497628 0.337904 11 6 0 1.239522 -0.723424 -0.283877 12 1 0 1.803787 -1.263991 -1.060250 13 6 0 1.268655 0.673826 -0.289977 14 1 0 1.868589 1.178585 -1.064432 15 1 0 0.113899 1.072428 1.504102 16 1 0 0.065978 -1.016181 1.512726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791150 3.8645562 2.4597170 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 142.2477372201 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999379 0.002169 -0.000526 0.035174 Ang= 4.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111758472054 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001779551 -0.000441982 -0.000050752 2 6 -0.001999073 -0.001666003 -0.001842600 3 6 -0.001963440 0.002275756 0.001678067 4 6 -0.001591004 0.000154369 0.000063503 5 1 0.000243816 0.000019050 0.000147270 6 1 -0.000090726 -0.000122563 -0.000187931 7 1 -0.000087789 0.000242995 0.000156734 8 1 -0.000075605 0.000113817 0.000013045 9 1 0.000156114 -0.000020706 -0.000443332 10 1 0.000219867 -0.000286803 0.000208939 11 6 0.002181872 -0.001180801 -0.000523680 12 1 -0.000087204 -0.000628311 0.000442641 13 6 0.001660507 0.001474107 0.000055840 14 1 0.000275214 0.000302928 0.000052348 15 1 -0.000295281 0.000133612 0.000229146 16 1 -0.000326819 -0.000369463 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275756 RMS 0.000925549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717746 RMS 0.000511108 Search for a saddle point. Step number 30 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 15 16 17 18 19 20 21 22 23 25 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04551 0.00187 0.01203 0.01522 0.01582 Eigenvalues --- 0.01912 0.02186 0.02630 0.02786 0.03011 Eigenvalues --- 0.03375 0.03522 0.03543 0.04475 0.04953 Eigenvalues --- 0.05316 0.05765 0.06443 0.06888 0.07059 Eigenvalues --- 0.08757 0.09478 0.10551 0.11116 0.11701 Eigenvalues --- 0.12014 0.16580 0.19087 0.30517 0.30539 Eigenvalues --- 0.32589 0.32817 0.33180 0.34045 0.35209 Eigenvalues --- 0.35739 0.36081 0.36404 0.45838 0.54564 Eigenvalues --- 0.78216 2.37072 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D12 D23 1 -0.55837 -0.52155 -0.22712 -0.16463 0.15710 D39 D17 A23 A3 D16 1 -0.14757 0.14223 0.13269 0.13058 0.10951 RFO step: Lambda0=1.098404793D-07 Lambda=-1.99135306D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02215839 RMS(Int)= 0.00024389 Iteration 2 RMS(Cart)= 0.00030433 RMS(Int)= 0.00008351 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01083 -0.00019 0.00000 -0.00346 -0.00345 4.00738 R2 2.61135 0.00178 0.00000 0.00181 0.00178 2.61313 R3 2.07856 0.00023 0.00000 0.00050 0.00050 2.07906 R4 2.07773 0.00013 0.00000 0.00035 0.00035 2.07808 R5 2.07605 0.00017 0.00000 0.00067 0.00067 2.07671 R6 2.61635 -0.00267 0.00000 -0.00507 -0.00505 2.61130 R7 2.07858 0.00034 0.00000 0.00164 0.00164 2.08023 R8 3.99085 0.00008 0.00000 0.01344 0.01341 4.00426 R9 2.07697 -0.00010 0.00000 -0.00046 -0.00046 2.07652 R10 2.60746 0.00272 0.00000 0.00463 0.00464 2.61210 R11 2.08167 -0.00024 0.00000 -0.00172 -0.00172 2.07995 R12 2.07890 0.00028 0.00000 0.00050 0.00050 2.07940 R13 2.07833 0.00000 0.00000 -0.00035 -0.00035 2.07799 R14 2.08158 0.00010 0.00000 0.00068 0.00068 2.08226 R15 2.64102 0.00000 0.00000 -0.00018 -0.00015 2.64087 R16 2.08255 -0.00009 0.00000 -0.00035 -0.00035 2.08220 A1 1.92188 0.00012 0.00000 -0.00218 -0.00254 1.91935 A2 1.58355 0.00015 0.00000 -0.01010 -0.00996 1.57360 A3 1.57424 -0.00031 0.00000 0.00978 0.00994 1.58417 A4 2.09205 -0.00009 0.00000 0.00189 0.00189 2.09394 A5 2.09721 0.00007 0.00000 -0.00217 -0.00215 2.09506 A6 2.01086 0.00003 0.00000 0.00150 0.00151 2.01237 A7 1.77032 -0.00002 0.00000 0.00376 0.00387 1.77420 A8 1.73860 0.00059 0.00000 -0.00338 -0.00353 1.73507 A9 1.54906 -0.00024 0.00000 0.00041 0.00040 1.54947 A10 2.09235 -0.00036 0.00000 0.00146 0.00149 2.09384 A11 2.00327 0.00009 0.00000 -0.00061 -0.00062 2.00265 A12 2.11785 0.00015 0.00000 -0.00116 -0.00116 2.11669 A13 1.77602 0.00010 0.00000 -0.00231 -0.00215 1.77387 A14 1.72590 -0.00036 0.00000 0.00782 0.00760 1.73350 A15 1.55636 0.00028 0.00000 -0.00473 -0.00472 1.55163 A16 2.09959 0.00024 0.00000 -0.00547 -0.00543 2.09415 A17 1.99898 0.00005 0.00000 0.00358 0.00356 2.00254 A18 2.11480 -0.00030 0.00000 0.00161 0.00162 2.11643 A19 1.91469 -0.00045 0.00000 0.00455 0.00416 1.91885 A20 2.09489 0.00035 0.00000 -0.00052 -0.00052 2.09437 A21 2.09351 -0.00029 0.00000 0.00066 0.00069 2.09420 A22 1.56691 -0.00007 0.00000 0.00657 0.00672 1.57363 A23 1.59959 0.00050 0.00000 -0.01259 -0.01243 1.58716 A24 2.01132 -0.00004 0.00000 0.00040 0.00040 2.01172 A25 2.09102 -0.00010 0.00000 -0.00294 -0.00290 2.08812 A26 2.10933 0.00036 0.00000 0.00638 0.00628 2.11561 A27 2.06789 -0.00023 0.00000 -0.00228 -0.00225 2.06564 A28 2.11799 -0.00009 0.00000 -0.00247 -0.00255 2.11544 A29 2.08810 -0.00030 0.00000 -0.00045 -0.00042 2.08768 A30 2.06273 0.00043 0.00000 0.00380 0.00382 2.06655 D1 3.01161 0.00010 0.00000 0.04118 0.04117 3.05278 D2 0.85868 0.00029 0.00000 0.03954 0.03952 0.89820 D3 -1.26369 0.00014 0.00000 0.04090 0.04090 -1.22280 D4 -1.13623 0.00011 0.00000 0.03825 0.03828 -1.09795 D5 2.99403 0.00029 0.00000 0.03661 0.03663 3.03065 D6 0.87166 0.00014 0.00000 0.03797 0.03800 0.90966 D7 0.87472 0.00013 0.00000 0.03980 0.03978 0.91450 D8 -1.27821 0.00031 0.00000 0.03816 0.03813 -1.24008 D9 2.88260 0.00016 0.00000 0.03953 0.03951 2.92211 D10 0.05054 0.00050 0.00000 -0.04388 -0.04389 0.00665 D11 1.82497 0.00029 0.00000 -0.03288 -0.03293 1.79204 D12 -1.76430 0.00032 0.00000 -0.03142 -0.03138 -1.79568 D13 -1.74821 0.00027 0.00000 -0.03064 -0.03060 -1.77881 D14 0.02622 0.00006 0.00000 -0.01964 -0.01965 0.00657 D15 2.72013 0.00009 0.00000 -0.01818 -0.01809 2.70204 D16 1.84016 0.00024 0.00000 -0.03411 -0.03416 1.80600 D17 -2.66860 0.00003 0.00000 -0.02311 -0.02320 -2.69180 D18 0.02531 0.00006 0.00000 -0.02165 -0.02165 0.00366 D19 -1.02504 -0.00021 0.00000 -0.01601 -0.01589 -1.04092 D20 1.93198 0.00005 0.00000 -0.01004 -0.00998 1.92200 D21 -2.93128 -0.00045 0.00000 -0.01888 -0.01880 -2.95008 D22 0.02573 -0.00019 0.00000 -0.01290 -0.01289 0.01284 D23 0.62320 -0.00010 0.00000 -0.01788 -0.01785 0.60535 D24 -2.70297 0.00016 0.00000 -0.01191 -0.01194 -2.71491 D25 -3.11352 0.00044 0.00000 0.04990 0.04991 -3.06361 D26 1.04008 0.00018 0.00000 0.04670 0.04668 1.08676 D27 -0.97132 0.00022 0.00000 0.04622 0.04624 -0.92508 D28 -0.95543 0.00060 0.00000 0.04604 0.04607 -0.90936 D29 -3.08502 0.00035 0.00000 0.04285 0.04284 -3.04218 D30 1.18677 0.00039 0.00000 0.04237 0.04239 1.22916 D31 1.16415 0.00031 0.00000 0.04747 0.04748 1.21163 D32 -0.96544 0.00006 0.00000 0.04428 0.04425 -0.92119 D33 -2.97683 0.00010 0.00000 0.04380 0.04380 -2.93303 D34 -1.88947 -0.00023 0.00000 -0.02808 -0.02815 -1.91762 D35 1.06449 -0.00013 0.00000 -0.02108 -0.02122 1.04327 D36 0.01789 -0.00027 0.00000 -0.02764 -0.02768 -0.00979 D37 2.97185 -0.00017 0.00000 -0.02065 -0.02075 2.95110 D38 2.74534 -0.00029 0.00000 -0.02763 -0.02759 2.71775 D39 -0.58388 -0.00019 0.00000 -0.02064 -0.02067 -0.60455 D40 -0.01224 0.00029 0.00000 0.01269 0.01270 0.00046 D41 -2.97185 0.00011 0.00000 0.00723 0.00728 -2.96456 D42 2.94416 0.00041 0.00000 0.01951 0.01945 2.96361 D43 -0.01545 0.00023 0.00000 0.01404 0.01404 -0.00141 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.070449 0.001800 NO RMS Displacement 0.022138 0.001200 NO Predicted change in Energy=-1.042029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740562 1.623488 -0.440276 2 6 0 1.409424 -0.168094 0.476161 3 6 0 -1.419044 -0.080960 0.471779 4 6 0 -0.641672 1.662568 -0.447901 5 1 0 1.303096 2.214616 0.297653 6 1 0 1.289312 1.375143 -1.360319 7 1 0 -1.178348 2.289543 0.279898 8 1 0 -1.192658 1.441827 -1.373568 9 1 0 -2.499178 0.050397 0.318418 10 1 0 2.495969 -0.102449 0.325154 11 6 0 -0.730647 -1.039581 -0.247809 12 1 0 -1.272587 -1.674863 -0.966746 13 6 0 0.666187 -1.082352 -0.245787 14 1 0 1.171163 -1.750363 -0.961913 15 1 0 1.054193 0.221402 1.442537 16 1 0 -1.043014 0.286977 1.438569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.120613 0.000000 3 C 2.898429 2.829814 0.000000 4 C 1.382808 2.900382 2.118964 0.000000 5 H 1.100189 2.391753 3.565114 2.154700 0.000000 6 H 1.099673 2.401805 3.579388 2.154953 1.858434 7 H 2.155110 3.574223 2.390406 1.100368 2.482639 8 H 2.154385 3.575496 2.403214 1.099623 3.101446 9 H 3.680509 3.917882 1.098847 2.576173 4.375107 10 H 2.578021 1.098950 3.917817 3.682077 2.606242 11 C 3.048514 2.421472 1.382263 2.711008 3.876008 12 H 3.899879 3.397870 2.152052 3.435943 4.833311 13 C 2.713840 1.381839 2.421957 3.047283 3.401614 14 H 3.440987 2.151371 3.398757 3.898548 4.162328 15 H 2.368374 1.100808 2.674079 2.920048 2.312059 16 H 2.915041 2.673532 1.100664 2.368986 3.243719 6 7 8 9 10 6 H 0.000000 7 H 3.100934 0.000000 8 H 2.482901 1.858165 0.000000 9 H 4.350376 2.599972 2.550665 0.000000 10 H 2.545608 4.384551 4.344699 4.997489 0.000000 11 C 3.338983 3.400291 2.763725 2.153223 3.408453 12 H 4.002595 4.156864 3.144146 2.476428 4.282932 13 C 2.769431 3.879218 3.331467 3.408956 2.152739 14 H 3.153010 4.835612 3.993393 4.284086 2.475332 15 H 3.040132 3.257788 3.803712 3.730863 1.852603 16 H 3.802319 2.317565 3.043713 1.852329 3.730382 11 12 13 14 15 11 C 0.000000 12 H 1.101886 0.000000 13 C 1.397489 2.151672 0.000000 14 H 2.152217 2.444921 1.101851 0.000000 15 H 2.762789 3.848945 2.168124 3.111739 0.000000 16 H 2.168226 3.112405 2.762877 3.849111 2.098237 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 -1.454359 0.697693 -0.249757 2 6 0 0.391228 1.413782 0.510523 3 6 0 0.376245 -1.415991 0.513210 4 6 0 -1.458662 -0.685102 -0.254206 5 1 0 -1.994533 1.246514 0.536006 6 1 0 -1.299503 1.250702 -1.187564 7 1 0 -2.007354 -1.236064 0.524374 8 1 0 -1.303717 -1.232183 -1.195410 9 1 0 0.259888 -2.499428 0.371473 10 1 0 0.285232 2.497994 0.365817 11 6 0 1.252093 -0.704903 -0.285473 12 1 0 1.837340 -1.231976 -1.056079 13 6 0 1.259222 0.692567 -0.286919 14 1 0 1.850591 1.212909 -1.057375 15 1 0 0.094797 1.050733 1.506567 16 1 0 0.082661 -1.047468 1.507926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752335 3.8564902 2.4524761 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 142.1840249012 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001713 -0.000027 -0.005044 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656267455 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 -0.000002757 -0.000030058 -0.000016100 2 6 -0.000018732 -0.000118680 0.000067030 3 6 0.000304989 -0.000438950 -0.000290893 4 6 0.000003616 0.000146440 -0.000026741 5 1 0.000035425 0.000045746 -0.000048184 6 1 -0.000033826 -0.000032550 0.000057390 7 1 0.000045183 -0.000123293 -0.000001710 8 1 -0.000032219 -0.000006726 -0.000009136 9 1 -0.000021746 -0.000002245 -0.000020294 10 1 -0.000036379 0.000034113 0.000025472 11 6 -0.000234906 0.000374895 0.000148007 12 1 -0.000039935 -0.000003528 0.000068063 13 6 0.000037796 0.000177010 0.000134579 14 1 -0.000040196 0.000006576 -0.000042884 15 1 -0.000042501 -0.000029908 -0.000065968 16 1 0.000076187 0.000001158 0.000021370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438950 RMS 0.000123975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585508 RMS 0.000072763 Search for a saddle point. Step number 31 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 15 16 17 18 19 20 21 22 23 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04610 0.00158 0.01171 0.01520 0.01623 Eigenvalues --- 0.01950 0.02143 0.02626 0.02787 0.03017 Eigenvalues --- 0.03374 0.03511 0.03559 0.04478 0.04945 Eigenvalues --- 0.05323 0.05748 0.06461 0.06758 0.07063 Eigenvalues --- 0.08746 0.09360 0.10524 0.11118 0.11685 Eigenvalues --- 0.11998 0.16553 0.19071 0.30515 0.30539 Eigenvalues --- 0.32594 0.32813 0.33200 0.34030 0.35209 Eigenvalues --- 0.35741 0.36078 0.36406 0.45929 0.54930 Eigenvalues --- 0.78265 2.35808 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D23 1 -0.55902 -0.52805 -0.21704 0.16687 0.16444 D12 D39 A3 A23 D16 1 -0.16435 -0.16185 0.13888 0.13374 0.12494 RFO step: Lambda0=1.075608808D-07 Lambda=-3.90447134D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00363460 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00738 -0.00001 0.00000 -0.00151 -0.00151 4.00586 R2 2.61313 -0.00005 0.00000 0.00042 0.00042 2.61355 R3 2.07906 0.00001 0.00000 0.00018 0.00018 2.07924 R4 2.07808 -0.00006 0.00000 -0.00015 -0.00015 2.07793 R5 2.07671 -0.00004 0.00000 -0.00019 -0.00019 2.07652 R6 2.61130 -0.00014 0.00000 -0.00015 -0.00015 2.61115 R7 2.08023 -0.00005 0.00000 -0.00015 -0.00015 2.08008 R8 4.00426 0.00000 0.00000 0.00132 0.00132 4.00558 R9 2.07652 0.00002 0.00000 0.00009 0.00009 2.07661 R10 2.61210 -0.00059 0.00000 -0.00122 -0.00122 2.61088 R11 2.07995 0.00005 0.00000 0.00022 0.00022 2.08018 R12 2.07940 -0.00009 0.00000 -0.00035 -0.00035 2.07904 R13 2.07799 0.00003 0.00000 -0.00002 -0.00002 2.07797 R14 2.08226 -0.00002 0.00000 -0.00004 -0.00004 2.08222 R15 2.64087 -0.00005 0.00000 0.00001 0.00001 2.64088 R16 2.08220 0.00001 0.00000 0.00005 0.00005 2.08225 A1 1.91935 -0.00006 0.00000 -0.00087 -0.00088 1.91847 A2 1.57360 0.00001 0.00000 0.00029 0.00030 1.57389 A3 1.58417 0.00004 0.00000 0.00144 0.00144 1.58562 A4 2.09394 0.00002 0.00000 0.00049 0.00049 2.09443 A5 2.09506 0.00000 0.00000 -0.00015 -0.00015 2.09491 A6 2.01237 -0.00001 0.00000 -0.00073 -0.00073 2.01164 A7 1.77420 -0.00004 0.00000 0.00012 0.00013 1.77432 A8 1.73507 -0.00004 0.00000 -0.00157 -0.00157 1.73350 A9 1.54947 0.00004 0.00000 0.00138 0.00138 1.55085 A10 2.09384 0.00004 0.00000 0.00033 0.00034 2.09418 A11 2.00265 0.00001 0.00000 0.00024 0.00024 2.00288 A12 2.11669 -0.00004 0.00000 -0.00052 -0.00052 2.11618 A13 1.77387 -0.00004 0.00000 -0.00005 -0.00005 1.77382 A14 1.73350 0.00006 0.00000 -0.00034 -0.00034 1.73316 A15 1.55163 -0.00001 0.00000 -0.00021 -0.00021 1.55142 A16 2.09415 -0.00003 0.00000 -0.00011 -0.00011 2.09404 A17 2.00254 0.00003 0.00000 0.00074 0.00074 2.00327 A18 2.11643 -0.00001 0.00000 -0.00038 -0.00038 2.11605 A19 1.91885 -0.00004 0.00000 0.00058 0.00057 1.91941 A20 2.09437 -0.00003 0.00000 -0.00029 -0.00028 2.09408 A21 2.09420 0.00005 0.00000 0.00048 0.00048 2.09467 A22 1.57363 0.00001 0.00000 -0.00035 -0.00035 1.57328 A23 1.58716 -0.00003 0.00000 -0.00215 -0.00215 1.58502 A24 2.01172 0.00000 0.00000 0.00064 0.00064 2.01236 A25 2.08812 -0.00004 0.00000 0.00008 0.00008 2.08820 A26 2.11561 -0.00002 0.00000 -0.00014 -0.00014 2.11547 A27 2.06564 0.00007 0.00000 0.00052 0.00052 2.06617 A28 2.11544 0.00002 0.00000 0.00006 0.00006 2.11550 A29 2.08768 0.00004 0.00000 0.00036 0.00036 2.08804 A30 2.06655 -0.00005 0.00000 -0.00041 -0.00040 2.06615 D1 3.05278 0.00001 0.00000 0.00674 0.00674 3.05952 D2 0.89820 -0.00001 0.00000 0.00690 0.00690 0.90510 D3 -1.22280 0.00002 0.00000 0.00730 0.00730 -1.21550 D4 -1.09795 0.00002 0.00000 0.00720 0.00720 -1.09075 D5 3.03065 0.00000 0.00000 0.00736 0.00736 3.03801 D6 0.90966 0.00003 0.00000 0.00775 0.00775 0.91742 D7 0.91450 0.00001 0.00000 0.00649 0.00649 0.92099 D8 -1.24008 -0.00001 0.00000 0.00665 0.00665 -1.23343 D9 2.92211 0.00002 0.00000 0.00704 0.00705 2.92916 D10 0.00665 -0.00005 0.00000 -0.00757 -0.00757 -0.00092 D11 1.79204 -0.00007 0.00000 -0.00777 -0.00777 1.78427 D12 -1.79568 -0.00001 0.00000 -0.00549 -0.00549 -1.80117 D13 -1.77881 -0.00003 0.00000 -0.00760 -0.00760 -1.78641 D14 0.00657 -0.00005 0.00000 -0.00780 -0.00780 -0.00123 D15 2.70204 0.00000 0.00000 -0.00552 -0.00552 2.69652 D16 1.80600 -0.00004 0.00000 -0.00642 -0.00642 1.79958 D17 -2.69180 -0.00006 0.00000 -0.00662 -0.00662 -2.69843 D18 0.00366 -0.00001 0.00000 -0.00434 -0.00434 -0.00068 D19 -1.04092 -0.00006 0.00000 -0.00159 -0.00158 -1.04251 D20 1.92200 -0.00005 0.00000 -0.00156 -0.00156 1.92045 D21 -2.95008 -0.00001 0.00000 -0.00081 -0.00081 -2.95089 D22 0.01284 0.00001 0.00000 -0.00078 -0.00078 0.01206 D23 0.60535 -0.00004 0.00000 -0.00103 -0.00103 0.60432 D24 -2.71491 -0.00003 0.00000 -0.00100 -0.00100 -2.71592 D25 -3.06361 -0.00003 0.00000 0.00576 0.00576 -3.05785 D26 1.08676 0.00001 0.00000 0.00609 0.00609 1.09285 D27 -0.92508 0.00001 0.00000 0.00548 0.00548 -0.91961 D28 -0.90936 -0.00005 0.00000 0.00550 0.00550 -0.90386 D29 -3.04218 -0.00002 0.00000 0.00583 0.00583 -3.03635 D30 1.22916 -0.00001 0.00000 0.00522 0.00522 1.23439 D31 1.21163 -0.00005 0.00000 0.00505 0.00505 1.21668 D32 -0.92119 -0.00002 0.00000 0.00538 0.00538 -0.91581 D33 -2.93303 -0.00002 0.00000 0.00477 0.00477 -2.92826 D34 -1.91762 0.00000 0.00000 -0.00264 -0.00264 -1.92026 D35 1.04327 0.00005 0.00000 0.00042 0.00042 1.04369 D36 -0.00979 -0.00002 0.00000 -0.00297 -0.00297 -0.01276 D37 2.95110 0.00004 0.00000 0.00009 0.00009 2.95119 D38 2.71775 -0.00002 0.00000 -0.00210 -0.00210 2.71565 D39 -0.60455 0.00003 0.00000 0.00096 0.00096 -0.60359 D40 0.00046 0.00001 0.00000 -0.00182 -0.00182 -0.00136 D41 -2.96456 -0.00002 0.00000 -0.00193 -0.00193 -2.96649 D42 2.96361 0.00005 0.00000 0.00116 0.00115 2.96477 D43 -0.00141 0.00002 0.00000 0.00105 0.00105 -0.00036 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.013798 0.001800 NO RMS Displacement 0.003635 0.001200 NO Predicted change in Energy=-1.898812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741265 1.622096 -0.442989 2 6 0 1.408431 -0.166758 0.478150 3 6 0 -1.419645 -0.082194 0.470489 4 6 0 -0.641142 1.663487 -0.445756 5 1 0 1.307978 2.215115 0.290352 6 1 0 1.286097 1.370195 -1.364296 7 1 0 -1.173934 2.288594 0.286212 8 1 0 -1.196150 1.445109 -1.369565 9 1 0 -2.499617 0.049073 0.315565 10 1 0 2.495230 -0.101027 0.329776 11 6 0 -0.730143 -1.038775 -0.249519 12 1 0 -1.271166 -1.674743 -0.968509 13 6 0 0.666706 -1.081068 -0.245139 14 1 0 1.172738 -1.749011 -0.960625 15 1 0 1.050589 0.222856 1.443426 16 1 0 -1.044480 0.284349 1.438280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119812 0.000000 3 C 2.899754 2.829350 0.000000 4 C 1.383029 2.898991 2.119664 0.000000 5 H 1.100284 2.391376 3.570715 2.155277 0.000000 6 H 1.099592 2.402457 3.577276 2.154990 1.858017 7 H 2.154980 3.568501 2.390600 1.100183 2.483003 8 H 2.154865 3.577151 2.401750 1.099612 3.101434 9 H 3.681456 3.917378 1.098896 2.576795 4.380657 10 H 2.577346 1.098849 3.917448 3.681276 2.603005 11 C 3.046753 2.421449 1.381620 2.710840 3.877267 12 H 3.898102 3.398100 2.151506 3.437148 4.834017 13 C 2.711420 1.381762 2.421308 3.046851 3.400413 14 H 3.437801 2.151546 3.398060 3.898768 4.159030 15 H 2.368989 1.100730 2.672399 2.916570 2.316230 16 H 2.918496 2.672474 1.100782 2.369451 3.252638 6 7 8 9 10 6 H 0.000000 7 H 3.101512 0.000000 8 H 2.483382 1.858375 0.000000 9 H 4.347289 2.602643 2.547078 0.000000 10 H 2.548799 4.378921 4.347940 4.997122 0.000000 11 C 3.333330 3.399315 2.764298 2.152620 3.408517 12 H 3.995985 4.158344 3.146419 2.475779 4.283441 13 C 2.764932 3.876198 3.334087 3.408403 2.152791 14 H 3.147261 4.833603 3.997657 4.283451 2.475878 15 H 3.042228 3.248833 3.801928 3.729106 1.852593 16 H 3.803298 2.315387 3.042098 1.852908 3.729188 11 12 13 14 15 11 C 0.000000 12 H 1.101866 0.000000 13 C 1.397496 2.151991 0.000000 14 H 2.151990 2.445045 1.101878 0.000000 15 H 2.762025 3.848229 2.167680 3.111694 0.000000 16 H 2.167517 3.111601 2.761597 3.847772 2.095978 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 -1.457148 0.689740 -0.252422 2 6 0 0.382042 1.415072 0.512351 3 6 0 0.385983 -1.414276 0.512144 4 6 0 -1.455193 -0.693287 -0.251545 5 1 0 -2.002833 1.239643 0.528897 6 1 0 -1.302134 1.239646 -1.191931 7 1 0 -1.998422 -1.243355 0.531226 8 1 0 -1.299238 -1.243734 -1.190604 9 1 0 0.275936 -2.498248 0.369085 10 1 0 0.269777 2.498870 0.370065 11 6 0 1.255411 -0.697173 -0.287063 12 1 0 1.844286 -1.220016 -1.057758 13 6 0 1.254038 0.700322 -0.286412 14 1 0 1.842174 1.225028 -1.056421 15 1 0 0.087771 1.047877 1.507428 16 1 0 0.091885 -1.048096 1.507704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750710 3.8585208 2.4537252 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 142.1953997577 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000047 -0.000089 -0.002961 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654966489 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 -0.000276889 0.000109357 0.000009422 2 6 -0.000041153 -0.000118704 0.000031830 3 6 -0.000055526 -0.000019271 0.000074074 4 6 0.000357304 0.000100374 -0.000026623 5 1 -0.000049475 -0.000055396 -0.000002284 6 1 -0.000023010 -0.000016677 -0.000025120 7 1 -0.000014850 0.000025969 -0.000013692 8 1 0.000003428 0.000007265 -0.000000600 9 1 0.000001127 0.000031231 0.000052110 10 1 0.000023557 0.000027256 0.000010310 11 6 -0.000006751 -0.000212108 0.000019431 12 1 0.000007790 0.000032304 -0.000036733 13 6 0.000113325 -0.000034254 -0.000022166 14 1 -0.000008092 0.000034228 -0.000026265 15 1 -0.000011510 0.000042597 -0.000004614 16 1 -0.000019274 0.000045827 -0.000039081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357304 RMS 0.000083713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310461 RMS 0.000046553 Search for a saddle point. Step number 32 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 15 16 17 18 19 20 21 22 23 25 26 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04264 0.00088 0.01120 0.01208 0.01697 Eigenvalues --- 0.01976 0.02173 0.02616 0.02816 0.03008 Eigenvalues --- 0.03405 0.03496 0.03567 0.04479 0.04920 Eigenvalues --- 0.05344 0.05796 0.06365 0.06559 0.07072 Eigenvalues --- 0.08751 0.09233 0.10504 0.11108 0.11678 Eigenvalues --- 0.11934 0.16487 0.19060 0.30515 0.30538 Eigenvalues --- 0.32596 0.32833 0.33214 0.33991 0.35210 Eigenvalues --- 0.35744 0.36080 0.36411 0.46174 0.55403 Eigenvalues --- 0.78304 2.33374 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D23 D17 1 -0.56179 -0.53443 -0.21145 0.19162 0.17018 D39 D12 D24 D16 D38 1 -0.16138 -0.15777 0.14825 0.14743 -0.14555 RFO step: Lambda0=1.358408789D-07 Lambda=-8.84224192D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079847 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00586 0.00007 0.00000 -0.00093 -0.00093 4.00493 R2 2.61355 -0.00031 0.00000 -0.00004 -0.00004 2.61350 R3 2.07924 -0.00006 0.00000 -0.00016 -0.00016 2.07907 R4 2.07793 0.00001 0.00000 0.00012 0.00012 2.07805 R5 2.07652 0.00002 0.00000 0.00008 0.00008 2.07661 R6 2.61115 -0.00001 0.00000 0.00041 0.00041 2.61156 R7 2.08008 0.00001 0.00000 0.00005 0.00005 2.08013 R8 4.00558 0.00012 0.00000 -0.00059 -0.00059 4.00500 R9 2.07661 0.00000 0.00000 0.00006 0.00006 2.07667 R10 2.61088 0.00015 0.00000 0.00058 0.00058 2.61147 R11 2.08018 -0.00003 0.00000 -0.00005 -0.00005 2.08012 R12 2.07904 0.00001 0.00000 0.00012 0.00012 2.07917 R13 2.07797 0.00000 0.00000 0.00007 0.00007 2.07803 R14 2.08222 0.00000 0.00000 -0.00004 -0.00004 2.08218 R15 2.64088 0.00004 0.00000 -0.00005 -0.00005 2.64083 R16 2.08225 -0.00001 0.00000 -0.00011 -0.00011 2.08214 A1 1.91847 0.00006 0.00000 0.00026 0.00026 1.91873 A2 1.57389 -0.00003 0.00000 -0.00062 -0.00062 1.57327 A3 1.58562 -0.00003 0.00000 0.00069 0.00069 1.58631 A4 2.09443 -0.00003 0.00000 -0.00006 -0.00006 2.09437 A5 2.09491 0.00000 0.00000 -0.00049 -0.00049 2.09441 A6 2.01164 0.00003 0.00000 0.00045 0.00045 2.01209 A7 1.77432 -0.00002 0.00000 -0.00075 -0.00075 1.77357 A8 1.73350 0.00004 0.00000 0.00013 0.00013 1.73363 A9 1.55085 -0.00005 0.00000 0.00042 0.00042 1.55127 A10 2.09418 -0.00001 0.00000 0.00018 0.00018 2.09436 A11 2.00288 -0.00001 0.00000 -0.00030 -0.00030 2.00259 A12 2.11618 0.00003 0.00000 0.00019 0.00019 2.11637 A13 1.77382 -0.00001 0.00000 0.00026 0.00026 1.77409 A14 1.73316 0.00004 0.00000 0.00121 0.00121 1.73437 A15 1.55142 -0.00005 0.00000 -0.00078 -0.00078 1.55064 A16 2.09404 0.00001 0.00000 0.00011 0.00011 2.09415 A17 2.00327 -0.00003 0.00000 -0.00106 -0.00106 2.00221 A18 2.11605 0.00002 0.00000 0.00064 0.00064 2.11669 A19 1.91941 -0.00003 0.00000 -0.00058 -0.00058 1.91884 A20 2.09408 0.00000 0.00000 0.00009 0.00009 2.09417 A21 2.09467 0.00001 0.00000 -0.00008 -0.00008 2.09459 A22 1.57328 0.00001 0.00000 0.00138 0.00138 1.57466 A23 1.58502 0.00003 0.00000 0.00058 0.00058 1.58559 A24 2.01236 -0.00001 0.00000 -0.00061 -0.00061 2.01175 A25 2.08820 0.00002 0.00000 -0.00023 -0.00023 2.08797 A26 2.11547 -0.00005 0.00000 -0.00034 -0.00034 2.11514 A27 2.06617 0.00002 0.00000 0.00029 0.00029 2.06646 A28 2.11550 -0.00005 0.00000 -0.00065 -0.00065 2.11485 A29 2.08804 0.00003 0.00000 0.00022 0.00022 2.08826 A30 2.06615 0.00002 0.00000 0.00039 0.00039 2.06654 D1 3.05952 0.00003 0.00000 0.00154 0.00154 3.06106 D2 0.90510 0.00004 0.00000 0.00155 0.00155 0.90665 D3 -1.21550 0.00002 0.00000 0.00127 0.00127 -1.21423 D4 -1.09075 0.00000 0.00000 0.00127 0.00127 -1.08949 D5 3.03801 0.00001 0.00000 0.00128 0.00128 3.03929 D6 0.91742 -0.00001 0.00000 0.00100 0.00100 0.91841 D7 0.92099 0.00003 0.00000 0.00171 0.00171 0.92270 D8 -1.23343 0.00003 0.00000 0.00172 0.00172 -1.23171 D9 2.92916 0.00001 0.00000 0.00144 0.00144 2.93060 D10 -0.00092 0.00001 0.00000 -0.00123 -0.00123 -0.00214 D11 1.78427 0.00001 0.00000 0.00017 0.00017 1.78443 D12 -1.80117 0.00000 0.00000 -0.00152 -0.00152 -1.80270 D13 -1.78641 0.00002 0.00000 -0.00059 -0.00059 -1.78700 D14 -0.00123 0.00001 0.00000 0.00081 0.00081 -0.00042 D15 2.69652 0.00001 0.00000 -0.00088 -0.00088 2.69563 D16 1.79958 0.00002 0.00000 -0.00043 -0.00043 1.79915 D17 -2.69843 0.00001 0.00000 0.00096 0.00096 -2.69746 D18 -0.00068 0.00000 0.00000 -0.00073 -0.00073 -0.00141 D19 -1.04251 0.00002 0.00000 -0.00100 -0.00100 -1.04350 D20 1.92045 0.00000 0.00000 -0.00118 -0.00118 1.91927 D21 -2.95089 0.00002 0.00000 -0.00024 -0.00024 -2.95113 D22 0.01206 0.00000 0.00000 -0.00042 -0.00042 0.01165 D23 0.60432 -0.00001 0.00000 -0.00037 -0.00037 0.60395 D24 -2.71592 -0.00003 0.00000 -0.00055 -0.00055 -2.71647 D25 -3.05785 -0.00003 0.00000 0.00040 0.00039 -3.05745 D26 1.09285 -0.00003 0.00000 -0.00016 -0.00016 1.09268 D27 -0.91961 -0.00002 0.00000 0.00042 0.00042 -0.91919 D28 -0.90386 -0.00001 0.00000 0.00103 0.00103 -0.90283 D29 -3.03635 -0.00001 0.00000 0.00047 0.00047 -3.03588 D30 1.23439 0.00000 0.00000 0.00105 0.00105 1.23544 D31 1.21668 0.00000 0.00000 0.00164 0.00164 1.21832 D32 -0.91581 0.00001 0.00000 0.00108 0.00108 -0.91473 D33 -2.92826 0.00002 0.00000 0.00166 0.00166 -2.92660 D34 -1.92026 0.00001 0.00000 0.00062 0.00062 -1.91964 D35 1.04369 -0.00004 0.00000 -0.00113 -0.00113 1.04256 D36 -0.01276 0.00003 0.00000 0.00179 0.00179 -0.01096 D37 2.95119 -0.00002 0.00000 0.00004 0.00004 2.95123 D38 2.71565 0.00004 0.00000 0.00067 0.00067 2.71632 D39 -0.60359 0.00000 0.00000 -0.00108 -0.00108 -0.60467 D40 -0.00136 0.00003 0.00000 0.00156 0.00156 0.00020 D41 -2.96649 0.00005 0.00000 0.00175 0.00175 -2.96474 D42 2.96477 -0.00002 0.00000 -0.00022 -0.00022 2.96455 D43 -0.00036 0.00000 0.00000 -0.00003 -0.00003 -0.00039 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002809 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-3.741787D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741194 1.621492 -0.443080 2 6 0 1.407990 -0.166709 0.478456 3 6 0 -1.419162 -0.082225 0.470102 4 6 0 -0.641165 1.663745 -0.445303 5 1 0 1.308462 2.214066 0.290063 6 1 0 1.285073 1.369415 -1.364979 7 1 0 -1.173378 2.289714 0.286446 8 1 0 -1.196588 1.446595 -1.369195 9 1 0 -2.499271 0.048814 0.315720 10 1 0 2.494832 -0.099959 0.330517 11 6 0 -0.729797 -1.039775 -0.249343 12 1 0 -1.271054 -1.675374 -0.968450 13 6 0 0.667041 -1.081544 -0.245382 14 1 0 1.173481 -1.748710 -0.961215 15 1 0 1.049699 0.222601 1.443716 16 1 0 -1.044600 0.285152 1.437778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119318 0.000000 3 C 2.898912 2.828427 0.000000 4 C 1.383007 2.898781 2.119353 0.000000 5 H 1.100198 2.390290 3.570056 2.155148 0.000000 6 H 1.099656 2.402715 3.575985 2.154722 1.858264 7 H 2.155068 3.568522 2.391701 1.100247 2.482995 8 H 2.154826 3.577764 2.402050 1.099647 3.101197 9 H 3.680993 3.916583 1.098926 2.576764 4.380388 10 H 2.576255 1.098894 3.916523 3.680629 2.600735 11 C 3.046915 2.421171 1.381929 2.712061 3.877233 12 H 3.898010 3.398071 2.151626 3.438046 4.833788 13 C 2.711270 1.381980 2.421322 3.047619 3.399877 14 H 3.437091 2.151830 3.398182 3.899224 4.157825 15 H 2.368981 1.100755 2.671352 2.916215 2.315989 16 H 2.917618 2.672017 1.100753 2.368390 3.251901 6 7 8 9 10 6 H 0.000000 7 H 3.101312 0.000000 8 H 2.482864 1.858100 0.000000 9 H 4.346262 2.603936 2.547492 0.000000 10 H 2.548977 4.378156 4.348268 4.996340 0.000000 11 C 3.332948 3.401372 2.766587 2.152989 3.408478 12 H 3.995218 4.160076 3.148465 2.475971 4.283824 13 C 2.764536 3.877546 3.335799 3.408530 2.153134 14 H 3.146137 4.834591 3.999206 4.283779 2.476474 15 H 3.042918 3.248739 3.802162 3.727970 1.852475 16 H 3.802427 2.315258 3.041570 1.852278 3.728527 11 12 13 14 15 11 C 0.000000 12 H 1.101844 0.000000 13 C 1.397468 2.152133 0.000000 14 H 2.152165 2.445646 1.101820 0.000000 15 H 2.761638 3.847954 2.168011 3.112086 0.000000 16 H 2.168158 3.112053 2.762354 3.848589 2.095242 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 -1.455202 0.692776 -0.252827 2 6 0 0.384820 1.413723 0.512721 3 6 0 0.382610 -1.414702 0.511816 4 6 0 -1.457064 -0.690229 -0.251334 5 1 0 -1.999418 1.244429 0.528163 6 1 0 -1.298676 1.241395 -1.192912 7 1 0 -2.002518 -1.238563 0.531197 8 1 0 -1.303358 -1.241464 -1.190343 9 1 0 0.270511 -2.498561 0.369258 10 1 0 0.273954 2.497777 0.370937 11 6 0 1.254750 -0.699597 -0.286760 12 1 0 1.842252 -1.223962 -1.057437 13 6 0 1.255854 0.697871 -0.286481 14 1 0 1.844448 1.221683 -1.056667 15 1 0 0.089892 1.046728 1.507705 16 1 0 0.088309 -1.048513 1.507281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764451 3.8575790 2.4538055 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 142.1952638703 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000016 0.000080 0.001068 Ang= -0.12 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) = 0.111654847828 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 -0.000088109 -0.000049739 0.000012977 2 6 -0.000031715 -0.000030743 -0.000115835 3 6 -0.000021278 0.000008840 -0.000022836 4 6 0.000063829 -0.000000891 -0.000014558 5 1 -0.000005590 0.000018611 -0.000000538 6 1 -0.000001379 0.000005841 0.000020014 7 1 0.000012666 -0.000035823 0.000003990 8 1 0.000014056 -0.000022786 0.000006560 9 1 0.000015378 0.000005788 -0.000014175 10 1 -0.000002164 -0.000018503 0.000005058 11 6 -0.000007130 0.000082629 0.000015520 12 1 0.000011235 -0.000011765 0.000003666 13 6 0.000014388 0.000092950 0.000118194 14 1 -0.000001506 0.000004876 -0.000005626 15 1 -0.000018387 -0.000014922 -0.000007553 16 1 0.000045704 -0.000034363 -0.000004857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118194 RMS 0.000037962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138259 RMS 0.000024389 Search for a saddle point. Step number 33 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 15 16 17 18 19 20 21 22 23 25 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04909 -0.00103 0.01061 0.01176 0.01802 Eigenvalues --- 0.02143 0.02235 0.02691 0.02831 0.03031 Eigenvalues --- 0.03438 0.03488 0.03657 0.04600 0.04916 Eigenvalues --- 0.05331 0.05862 0.06459 0.06559 0.07074 Eigenvalues --- 0.08913 0.09466 0.10454 0.11096 0.11680 Eigenvalues --- 0.11848 0.16482 0.19084 0.30517 0.30541 Eigenvalues --- 0.32620 0.32859 0.33223 0.33945 0.35215 Eigenvalues --- 0.35752 0.36086 0.36418 0.46766 0.55832 Eigenvalues --- 0.78484 2.33140 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D39 1 -0.55608 -0.55162 -0.19831 0.19218 -0.17992 D17 D12 D24 D38 A23 1 0.17656 -0.16177 0.15008 -0.14564 0.13825 RFO step: Lambda0=2.095675354D-08 Lambda=-1.02550897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08009969 RMS(Int)= 0.00353753 Iteration 2 RMS(Cart)= 0.00440578 RMS(Int)= 0.00117833 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00117833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00493 -0.00004 0.00000 0.01796 0.01789 4.02282 R2 2.61350 -0.00010 0.00000 0.00307 0.00227 2.61578 R3 2.07907 0.00001 0.00000 -0.00103 -0.00103 2.07804 R4 2.07805 -0.00002 0.00000 0.00336 0.00336 2.08141 R5 2.07661 0.00000 0.00000 0.00056 0.00056 2.07717 R6 2.61156 -0.00014 0.00000 0.01809 0.01838 2.62995 R7 2.08013 -0.00001 0.00000 -0.00217 -0.00217 2.07795 R8 4.00500 -0.00005 0.00000 -0.01878 -0.01929 3.98571 R9 2.07667 -0.00001 0.00000 0.00275 0.00275 2.07942 R10 2.61147 -0.00008 0.00000 0.01085 0.01141 2.62288 R11 2.08012 0.00000 0.00000 0.00070 0.00070 2.08082 R12 2.07917 -0.00002 0.00000 0.00293 0.00293 2.08210 R13 2.07803 -0.00001 0.00000 0.00211 0.00211 2.08014 R14 2.08218 0.00000 0.00000 -0.00149 -0.00149 2.08070 R15 2.64083 -0.00003 0.00000 -0.00222 -0.00138 2.63945 R16 2.08214 0.00000 0.00000 -0.00165 -0.00165 2.08049 A1 1.91873 -0.00001 0.00000 0.00673 0.00126 1.92000 A2 1.57327 0.00001 0.00000 0.03650 0.03805 1.61132 A3 1.58631 0.00000 0.00000 -0.04111 -0.03854 1.54777 A4 2.09437 -0.00001 0.00000 0.00476 0.00510 2.09947 A5 2.09441 0.00001 0.00000 -0.00266 -0.00276 2.09166 A6 2.01209 0.00000 0.00000 -0.00337 -0.00315 2.00894 A7 1.77357 0.00002 0.00000 -0.01869 -0.01733 1.75624 A8 1.73363 -0.00001 0.00000 0.02319 0.02135 1.75498 A9 1.55127 0.00001 0.00000 -0.01402 -0.01429 1.53698 A10 2.09436 0.00001 0.00000 -0.01016 -0.00954 2.08482 A11 2.00259 0.00001 0.00000 -0.01028 -0.01057 1.99201 A12 2.11637 -0.00002 0.00000 0.02420 0.02399 2.14036 A13 1.77409 0.00000 0.00000 0.01032 0.01220 1.78629 A14 1.73437 -0.00003 0.00000 -0.01990 -0.02278 1.71159 A15 1.55064 0.00002 0.00000 0.01886 0.01920 1.56984 A16 2.09415 0.00001 0.00000 0.00158 0.00206 2.09621 A17 2.00221 0.00002 0.00000 -0.01219 -0.01251 1.98970 A18 2.11669 -0.00003 0.00000 0.00755 0.00775 2.12444 A19 1.91884 0.00002 0.00000 -0.01628 -0.02188 1.89696 A20 2.09417 0.00000 0.00000 0.00898 0.00920 2.10338 A21 2.09459 0.00000 0.00000 -0.01115 -0.01054 2.08405 A22 1.57466 -0.00002 0.00000 -0.00909 -0.00626 1.56840 A23 1.58559 -0.00001 0.00000 0.04107 0.04299 1.62858 A24 2.01175 0.00001 0.00000 -0.00419 -0.00453 2.00722 A25 2.08797 0.00002 0.00000 -0.00231 -0.00202 2.08595 A26 2.11514 0.00000 0.00000 -0.01140 -0.01198 2.10316 A27 2.06646 -0.00001 0.00000 0.01490 0.01505 2.08151 A28 2.11485 0.00002 0.00000 -0.00960 -0.01045 2.10440 A29 2.08826 -0.00001 0.00000 0.00367 0.00403 2.09229 A30 2.06654 -0.00001 0.00000 0.00883 0.00908 2.07562 D1 3.06106 0.00000 0.00000 -0.14590 -0.14616 2.91490 D2 0.90665 -0.00001 0.00000 -0.13700 -0.13752 0.76912 D3 -1.21423 0.00001 0.00000 -0.16087 -0.16092 -1.37515 D4 -1.08949 -0.00001 0.00000 -0.12346 -0.12325 -1.21274 D5 3.03929 -0.00001 0.00000 -0.11456 -0.11462 2.92467 D6 0.91841 0.00001 0.00000 -0.13843 -0.13801 0.78040 D7 0.92270 -0.00001 0.00000 -0.12658 -0.12702 0.79568 D8 -1.23171 -0.00001 0.00000 -0.11768 -0.11839 -1.35009 D9 2.93060 0.00001 0.00000 -0.14155 -0.14178 2.78882 D10 -0.00214 0.00001 0.00000 0.17384 0.17289 0.17075 D11 1.78443 -0.00001 0.00000 0.15597 0.15483 1.93926 D12 -1.80270 0.00001 0.00000 0.13873 0.13897 -1.66372 D13 -1.78700 0.00000 0.00000 0.12109 0.12121 -1.66579 D14 -0.00042 -0.00002 0.00000 0.10322 0.10314 0.10272 D15 2.69563 0.00000 0.00000 0.08598 0.08729 2.78292 D16 1.79915 0.00000 0.00000 0.12519 0.12405 1.92319 D17 -2.69746 -0.00001 0.00000 0.10732 0.10598 -2.59148 D18 -0.00141 0.00001 0.00000 0.09008 0.09012 0.08872 D19 -1.04350 0.00000 0.00000 0.01854 0.01995 -1.02356 D20 1.91927 0.00000 0.00000 0.03843 0.03915 1.95842 D21 -2.95113 -0.00001 0.00000 0.02955 0.03043 -2.92070 D22 0.01165 -0.00001 0.00000 0.04944 0.04963 0.06128 D23 0.60395 0.00000 0.00000 0.02141 0.02183 0.62577 D24 -2.71647 0.00000 0.00000 0.04130 0.04103 -2.67544 D25 -3.05745 0.00000 0.00000 -0.16273 -0.16241 3.06333 D26 1.09268 0.00001 0.00000 -0.16480 -0.16491 0.92777 D27 -0.91919 0.00000 0.00000 -0.16091 -0.16089 -1.08008 D28 -0.90283 0.00000 0.00000 -0.16468 -0.16435 -1.06718 D29 -3.03588 0.00001 0.00000 -0.16674 -0.16685 3.08046 D30 1.23544 0.00000 0.00000 -0.16285 -0.16283 1.07261 D31 1.21832 -0.00003 0.00000 -0.15513 -0.15503 1.06329 D32 -0.91473 -0.00002 0.00000 -0.15719 -0.15753 -1.07226 D33 -2.92660 -0.00003 0.00000 -0.15330 -0.15351 -3.08011 D34 -1.91964 0.00000 0.00000 0.03086 0.02995 -1.88969 D35 1.04256 0.00001 0.00000 0.04019 0.03841 1.08097 D36 -0.01096 -0.00001 0.00000 0.03067 0.03029 0.01933 D37 2.95123 -0.00001 0.00000 0.03999 0.03876 2.98999 D38 2.71632 0.00000 0.00000 0.01921 0.01981 2.73612 D39 -0.60467 0.00000 0.00000 0.02854 0.02827 -0.57640 D40 0.00020 -0.00001 0.00000 0.00870 0.00881 0.00901 D41 -2.96474 -0.00001 0.00000 -0.01047 -0.00973 -2.97447 D42 2.96455 0.00000 0.00000 0.01623 0.01556 2.98010 D43 -0.00039 0.00000 0.00000 -0.00293 -0.00298 -0.00338 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.288382 0.001800 NO RMS Displacement 0.080443 0.001200 NO Predicted change in Energy=-2.985746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732787 1.650376 -0.378906 2 6 0 1.411885 -0.188629 0.450921 3 6 0 -1.393802 -0.061201 0.506264 4 6 0 -0.645985 1.634613 -0.500449 5 1 0 1.212756 2.238267 0.416866 6 1 0 1.363032 1.455728 -1.260981 7 1 0 -1.270971 2.283484 0.133841 8 1 0 -1.100704 1.344557 -1.460021 9 1 0 -2.482293 0.073120 0.416922 10 1 0 2.490925 -0.112915 0.255582 11 6 0 -0.748422 -1.033840 -0.244676 12 1 0 -1.330679 -1.655750 -0.942194 13 6 0 0.646608 -1.094799 -0.277131 14 1 0 1.133514 -1.767895 -0.999593 15 1 0 1.106249 0.187016 1.438145 16 1 0 -0.972142 0.315166 1.451261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.128786 0.000000 3 C 2.869739 2.809124 0.000000 4 C 1.384209 2.909321 2.109144 0.000000 5 H 1.099654 2.435290 3.477023 2.158884 0.000000 6 H 1.101432 2.374217 3.608928 2.155588 1.857450 7 H 2.163049 3.661912 2.377254 1.101800 2.500209 8 H 2.150354 3.509339 2.434819 1.100763 3.110227 9 H 3.668490 3.903113 1.100380 2.579120 4.282668 10 H 2.569595 1.099189 3.893150 3.669556 2.681005 11 C 3.068715 2.421810 1.387967 2.682639 3.871762 12 H 3.937723 3.408060 2.155134 3.389755 4.845563 13 C 2.748412 1.391708 2.417706 3.028260 3.451302 14 H 3.497201 2.162304 3.401138 3.872057 4.249937 15 H 2.362747 1.099606 2.679603 2.987309 2.293902 16 H 2.835327 2.634022 1.101121 2.378338 3.089024 6 7 8 9 10 6 H 0.000000 7 H 3.093328 0.000000 8 H 2.474261 1.857679 0.000000 9 H 4.417408 2.536365 2.654856 0.000000 10 H 2.456165 4.461996 4.238787 4.979310 0.000000 11 C 3.418927 3.379492 2.694056 2.160874 3.404663 12 H 4.127833 4.083991 3.053339 2.482419 4.291814 13 C 2.826024 3.906251 3.225334 3.411123 2.156243 14 H 3.242337 4.845606 3.858897 4.297664 2.481327 15 H 2.993468 3.427472 3.822291 3.732761 1.845464 16 H 3.756351 2.387294 3.090589 1.846348 3.688594 11 12 13 14 15 11 C 0.000000 12 H 1.101057 0.000000 13 C 1.396738 2.160240 0.000000 14 H 2.156484 2.467412 1.100949 0.000000 15 H 2.786069 3.873038 2.190089 3.124898 0.000000 16 H 2.178547 3.121167 2.756028 3.844426 2.082379 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 -1.475437 0.691294 -0.195618 2 6 0 0.405029 1.419479 0.486526 3 6 0 0.354492 -1.388384 0.553850 4 6 0 -1.433846 -0.686957 -0.316976 5 1 0 -2.011117 1.158288 0.643549 6 1 0 -1.366968 1.323855 -1.090746 7 1 0 -2.014589 -1.326559 0.366844 8 1 0 -1.208502 -1.136777 -1.296038 9 1 0 0.241584 -2.480197 0.476174 10 1 0 0.286493 2.495684 0.296925 11 6 0 1.248203 -0.720443 -0.271733 12 1 0 1.828136 -1.288549 -1.015548 13 6 0 1.270552 0.675594 -0.309941 14 1 0 1.872057 1.177537 -1.083460 15 1 0 0.116104 1.107085 1.500462 16 1 0 0.042838 -0.973858 1.525193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3906350 3.8379163 2.4620295 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 142.1539316949 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002462 0.002023 0.002799 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112428781783 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 0.002122097 -0.003258061 -0.001371908 2 6 -0.002554059 -0.001848362 -0.007191905 3 6 0.000025571 0.000268843 -0.003925764 4 6 -0.002262831 -0.000971861 0.001926217 5 1 -0.000428674 -0.000066774 0.000013369 6 1 -0.000622686 0.000212598 0.000610817 7 1 0.001058877 -0.001130059 0.000244666 8 1 -0.000244000 0.000442723 0.000514394 9 1 0.001038408 -0.000186611 -0.001104452 10 1 0.000310934 -0.001018732 0.000360444 11 6 0.000401310 0.002885317 0.004150204 12 1 0.000591164 -0.000291457 0.000069010 13 6 0.001790844 0.006440335 0.006626053 14 1 0.000106685 0.000864193 -0.000250743 15 1 -0.001775683 -0.001528062 -0.000239050 16 1 0.000442041 -0.000814030 -0.000431355 ------------------------------------------------------------------- Cartesian Forces: Max 0.007191905 RMS 0.002206254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009491173 RMS 0.001339809 Search for a saddle point. Step number 34 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 14 24 25 28 29 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03958 0.00108 0.00870 0.01106 0.01824 Eigenvalues --- 0.02146 0.02246 0.02690 0.02820 0.03047 Eigenvalues --- 0.03351 0.03429 0.03540 0.04680 0.04929 Eigenvalues --- 0.05337 0.05891 0.06466 0.06601 0.07092 Eigenvalues --- 0.08911 0.09267 0.10467 0.11140 0.11680 Eigenvalues --- 0.11864 0.16491 0.19080 0.30520 0.30542 Eigenvalues --- 0.32619 0.32883 0.33234 0.33946 0.35215 Eigenvalues --- 0.35754 0.36090 0.36419 0.47053 0.56068 Eigenvalues --- 0.78515 2.34079 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D23 D15 1 0.56942 0.53996 -0.20442 -0.19618 0.18712 D39 D24 D16 D12 D38 1 0.17714 -0.16176 -0.15574 0.14639 0.14007 RFO step: Lambda0=7.416433490D-05 Lambda=-1.28561249D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04098007 RMS(Int)= 0.00098221 Iteration 2 RMS(Cart)= 0.00118141 RMS(Int)= 0.00032505 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00032505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02282 -0.00230 0.00000 -0.00114 -0.00105 4.02177 R2 2.61578 0.00022 0.00000 -0.00274 -0.00291 2.61287 R3 2.07804 -0.00021 0.00000 0.00124 0.00124 2.07929 R4 2.08141 -0.00088 0.00000 -0.00460 -0.00460 2.07680 R5 2.07717 0.00017 0.00000 0.00011 0.00011 2.07728 R6 2.62995 -0.00949 0.00000 -0.02624 -0.02624 2.60371 R7 2.07795 -0.00024 0.00000 0.00208 0.00208 2.08003 R8 3.98571 -0.00317 0.00000 0.01487 0.01464 4.00035 R9 2.07942 -0.00096 0.00000 -0.00321 -0.00321 2.07620 R10 2.62288 -0.00473 0.00000 -0.01528 -0.01510 2.60778 R11 2.08082 -0.00048 0.00000 -0.00033 -0.00033 2.08049 R12 2.08210 -0.00113 0.00000 -0.00324 -0.00324 2.07886 R13 2.08014 -0.00046 0.00000 -0.00241 -0.00241 2.07773 R14 2.08070 -0.00019 0.00000 0.00185 0.00185 2.08255 R15 2.63945 -0.00142 0.00000 0.00127 0.00145 2.64090 R16 2.08049 -0.00032 0.00000 0.00236 0.00236 2.08285 A1 1.92000 -0.00033 0.00000 0.00707 0.00575 1.92574 A2 1.61132 0.00011 0.00000 -0.03023 -0.03012 1.58120 A3 1.54777 0.00031 0.00000 0.01456 0.01513 1.56290 A4 2.09947 -0.00022 0.00000 -0.01254 -0.01238 2.08709 A5 2.09166 0.00005 0.00000 0.01135 0.01116 2.10281 A6 2.00894 0.00016 0.00000 0.00543 0.00550 2.01444 A7 1.75624 0.00063 0.00000 0.01765 0.01784 1.77408 A8 1.75498 -0.00024 0.00000 -0.00965 -0.00984 1.74514 A9 1.53698 0.00069 0.00000 0.00319 0.00291 1.53989 A10 2.08482 0.00036 0.00000 0.00445 0.00463 2.08945 A11 1.99201 0.00078 0.00000 0.01511 0.01502 2.00703 A12 2.14036 -0.00156 0.00000 -0.02374 -0.02392 2.11644 A13 1.78629 -0.00027 0.00000 -0.01004 -0.00941 1.77688 A14 1.71159 -0.00034 0.00000 0.01468 0.01361 1.72520 A15 1.56984 0.00044 0.00000 -0.01374 -0.01350 1.55633 A16 2.09621 0.00073 0.00000 -0.00098 -0.00087 2.09534 A17 1.98970 0.00058 0.00000 0.01944 0.01930 2.00899 A18 2.12444 -0.00128 0.00000 -0.01549 -0.01531 2.10913 A19 1.89696 -0.00019 0.00000 0.01750 0.01604 1.91300 A20 2.10338 0.00040 0.00000 -0.00832 -0.00826 2.09512 A21 2.08405 -0.00032 0.00000 0.00937 0.00966 2.09371 A22 1.56840 -0.00029 0.00000 -0.01253 -0.01164 1.55677 A23 1.62858 0.00019 0.00000 -0.02020 -0.01988 1.60870 A24 2.00722 0.00007 0.00000 0.00515 0.00486 2.01208 A25 2.08595 0.00040 0.00000 -0.00054 -0.00050 2.08545 A26 2.10316 0.00039 0.00000 0.01630 0.01616 2.11932 A27 2.08151 -0.00081 0.00000 -0.01758 -0.01756 2.06394 A28 2.10440 0.00184 0.00000 0.01769 0.01738 2.12177 A29 2.09229 -0.00126 0.00000 -0.00700 -0.00687 2.08542 A30 2.07562 -0.00057 0.00000 -0.01258 -0.01249 2.06313 D1 2.91490 0.00001 0.00000 0.05732 0.05725 2.97215 D2 0.76912 -0.00051 0.00000 0.04979 0.04958 0.81871 D3 -1.37515 0.00096 0.00000 0.07415 0.07414 -1.30101 D4 -1.21274 -0.00028 0.00000 0.03152 0.03153 -1.18121 D5 2.92467 -0.00080 0.00000 0.02400 0.02387 2.94854 D6 0.78040 0.00068 0.00000 0.04836 0.04843 0.82882 D7 0.79568 -0.00011 0.00000 0.03765 0.03750 0.83319 D8 -1.35009 -0.00063 0.00000 0.03013 0.02984 -1.32025 D9 2.78882 0.00084 0.00000 0.05449 0.05440 2.84322 D10 0.17075 -0.00012 0.00000 -0.07981 -0.08030 0.09045 D11 1.93926 -0.00042 0.00000 -0.08763 -0.08807 1.85119 D12 -1.66372 -0.00007 0.00000 -0.07103 -0.07114 -1.73486 D13 -1.66579 0.00009 0.00000 -0.03949 -0.03962 -1.70540 D14 0.10272 -0.00021 0.00000 -0.04730 -0.04738 0.05534 D15 2.78292 0.00014 0.00000 -0.03071 -0.03045 2.75247 D16 1.92319 0.00008 0.00000 -0.05166 -0.05201 1.87119 D17 -2.59148 -0.00023 0.00000 -0.05947 -0.05977 -2.65126 D18 0.08872 0.00013 0.00000 -0.04288 -0.04284 0.04588 D19 -1.02356 -0.00008 0.00000 -0.00036 -0.00006 -1.02362 D20 1.95842 -0.00009 0.00000 -0.01535 -0.01519 1.94323 D21 -2.92070 -0.00083 0.00000 -0.01712 -0.01699 -2.93768 D22 0.06128 -0.00084 0.00000 -0.03211 -0.03212 0.02916 D23 0.62577 0.00023 0.00000 -0.00848 -0.00831 0.61746 D24 -2.67544 0.00021 0.00000 -0.02347 -0.02344 -2.69888 D25 3.06333 0.00089 0.00000 0.09341 0.09347 -3.12639 D26 0.92777 0.00062 0.00000 0.10367 0.10375 1.03152 D27 -1.08008 0.00057 0.00000 0.09979 0.09972 -0.98036 D28 -1.06718 0.00147 0.00000 0.09443 0.09435 -0.97283 D29 3.08046 0.00120 0.00000 0.10469 0.10463 -3.09809 D30 1.07261 0.00114 0.00000 0.10080 0.10060 1.17321 D31 1.06329 0.00021 0.00000 0.07772 0.07765 1.14095 D32 -1.07226 -0.00006 0.00000 0.08797 0.08794 -0.98432 D33 -3.08011 -0.00011 0.00000 0.08409 0.08391 -2.99620 D34 -1.88969 0.00012 0.00000 -0.01934 -0.01957 -1.90926 D35 1.08097 -0.00008 0.00000 -0.03329 -0.03382 1.04715 D36 0.01933 -0.00017 0.00000 -0.02208 -0.02221 -0.00288 D37 2.98999 -0.00037 0.00000 -0.03603 -0.03646 2.95353 D38 2.73612 0.00006 0.00000 -0.00922 -0.00896 2.72716 D39 -0.57640 -0.00014 0.00000 -0.02317 -0.02322 -0.59962 D40 0.00901 0.00025 0.00000 0.00158 0.00168 0.01070 D41 -2.97447 0.00033 0.00000 0.01596 0.01616 -2.95830 D42 2.98010 0.00016 0.00000 -0.01069 -0.01079 2.96931 D43 -0.00338 0.00024 0.00000 0.00369 0.00369 0.00031 Item Value Threshold Converged? Maximum Force 0.009491 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.158690 0.001800 NO RMS Displacement 0.040837 0.001200 NO Predicted change in Energy=-6.981744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736358 1.638632 -0.413030 2 6 0 1.420224 -0.179758 0.455961 3 6 0 -1.415910 -0.069798 0.484968 4 6 0 -0.644790 1.651208 -0.476668 5 1 0 1.249400 2.218575 0.368727 6 1 0 1.333853 1.424437 -1.310200 7 1 0 -1.222409 2.279090 0.217815 8 1 0 -1.153298 1.403487 -1.419495 9 1 0 -2.497934 0.061052 0.346407 10 1 0 2.502537 -0.119710 0.273377 11 6 0 -0.739015 -1.034970 -0.232384 12 1 0 -1.292639 -1.672412 -0.940662 13 6 0 0.657514 -1.083949 -0.250519 14 1 0 1.145842 -1.758096 -0.972946 15 1 0 1.091565 0.203811 1.433925 16 1 0 -1.018541 0.305699 1.440575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.128230 0.000000 3 C 2.890916 2.838413 0.000000 4 C 1.382671 2.913163 2.116892 0.000000 5 H 1.100312 2.405991 3.514831 2.150477 0.000000 6 H 1.098997 2.387515 3.607847 2.158988 1.859189 7 H 2.155207 3.617479 2.371937 1.100085 2.477150 8 H 2.153850 3.556265 2.422088 1.099486 3.104040 9 H 3.677792 3.927080 1.098680 2.576857 4.324108 10 H 2.585016 1.099247 3.924473 3.688412 2.654622 11 C 3.059005 2.422297 1.379977 2.698908 3.860140 12 H 3.918959 3.396792 2.148484 3.417813 4.828688 13 C 2.728567 1.377825 2.422505 3.037799 3.411811 14 H 3.466835 2.146675 3.396827 3.882783 4.198180 15 H 2.365613 1.100707 2.694961 2.959772 2.284476 16 H 2.879624 2.674455 1.100947 2.371899 3.154601 6 7 8 9 10 6 H 0.000000 7 H 3.098344 0.000000 8 H 2.489640 1.858021 0.000000 9 H 4.391555 2.561872 2.593952 0.000000 10 H 2.501585 4.430863 4.307096 5.004270 0.000000 11 C 3.392219 3.379252 2.743526 2.151758 3.406047 12 H 4.077436 4.118417 3.116063 2.472687 4.276462 13 C 2.805772 3.881169 3.291335 3.409429 2.146703 14 H 3.205870 4.829637 3.934597 4.281016 2.465410 15 H 3.013114 3.337690 3.823694 3.753343 1.855365 16 H 3.788416 2.330445 3.066479 1.856249 3.733807 11 12 13 14 15 11 C 0.000000 12 H 1.102038 0.000000 13 C 1.397506 2.150740 0.000000 14 H 2.150356 2.440200 1.102198 0.000000 15 H 2.768066 3.852701 2.164273 3.105649 0.000000 16 H 2.162018 3.107787 2.756824 3.843031 2.112575 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 -1.456659 0.715369 -0.218713 2 6 0 0.422501 1.419622 0.489908 3 6 0 0.347423 -1.417580 0.525067 4 6 0 -1.459158 -0.665822 -0.282619 5 1 0 -1.972271 1.221674 0.611037 6 1 0 -1.327918 1.315407 -1.130401 7 1 0 -2.017820 -1.250634 0.463087 8 1 0 -1.288529 -1.171328 -1.243982 9 1 0 0.217229 -2.500992 0.397137 10 1 0 0.334641 2.501217 0.314480 11 6 0 1.238976 -0.729677 -0.272591 12 1 0 1.818703 -1.275925 -1.034180 13 6 0 1.270464 0.667320 -0.293292 14 1 0 1.873793 1.163376 -1.070958 15 1 0 0.129024 1.086470 1.497100 16 1 0 0.051869 -1.024656 1.510127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3707755 3.8579918 2.4474960 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 142.1741108802 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001613 -0.002400 0.006657 Ang= -0.83 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) = 0.111819656989 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 -0.001622189 0.001052534 -0.000143512 2 6 0.001771588 0.000663176 0.002545110 3 6 0.000196631 -0.000733705 0.001167985 4 6 0.001808052 0.001132615 -0.000393929 5 1 0.000437436 0.000083500 -0.000394593 6 1 -0.000272577 -0.000296799 -0.000240971 7 1 -0.000087033 0.000026627 0.000258812 8 1 -0.000168657 -0.000136717 0.000105183 9 1 0.000011812 0.000221355 0.000149515 10 1 -0.000021018 0.000393188 0.000578388 11 6 -0.000960369 -0.000951681 -0.001307024 12 1 0.000047911 -0.000224886 -0.000064522 13 6 -0.000539577 -0.002264079 -0.001751149 14 1 -0.000119362 0.000070469 -0.000408468 15 1 0.000003835 0.000384935 -0.000133161 16 1 -0.000486483 0.000579468 0.000032335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545110 RMS 0.000850681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003410038 RMS 0.000494766 Search for a saddle point. Step number 35 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 15 17 18 19 20 21 22 23 24 25 27 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04459 0.00085 0.01156 0.01260 0.01839 Eigenvalues --- 0.02037 0.02249 0.02689 0.02823 0.03055 Eigenvalues --- 0.03386 0.03405 0.03548 0.04773 0.05102 Eigenvalues --- 0.05341 0.05870 0.06480 0.06603 0.07093 Eigenvalues --- 0.08936 0.09316 0.10462 0.11104 0.11672 Eigenvalues --- 0.11821 0.16491 0.19094 0.30521 0.30543 Eigenvalues --- 0.32620 0.32887 0.33240 0.33943 0.35215 Eigenvalues --- 0.35760 0.36095 0.36424 0.47207 0.56183 Eigenvalues --- 0.78590 2.33923 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D23 1 -0.56580 -0.54384 0.19950 -0.18959 0.18688 D39 D24 D16 A23 D12 1 -0.16597 0.15431 0.14989 0.14251 -0.14001 RFO step: Lambda0=2.056217150D-05 Lambda=-4.99461112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06019956 RMS(Int)= 0.00197837 Iteration 2 RMS(Cart)= 0.00244590 RMS(Int)= 0.00062401 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00062401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02177 0.00112 0.00000 -0.04103 -0.04133 3.98044 R2 2.61287 -0.00108 0.00000 -0.00139 -0.00189 2.61098 R3 2.07929 -0.00003 0.00000 -0.00042 -0.00042 2.07887 R4 2.07680 0.00011 0.00000 0.00247 0.00247 2.07927 R5 2.07728 -0.00010 0.00000 -0.00093 -0.00093 2.07634 R6 2.60371 0.00341 0.00000 0.02111 0.02130 2.62501 R7 2.08003 0.00001 0.00000 -0.00062 -0.00062 2.07941 R8 4.00035 0.00106 0.00000 -0.01062 -0.01066 3.98969 R9 2.07620 0.00000 0.00000 0.00068 0.00068 2.07688 R10 2.60778 0.00134 0.00000 0.00996 0.01028 2.61806 R11 2.08049 0.00005 0.00000 -0.00051 -0.00051 2.07998 R12 2.07886 0.00022 0.00000 0.00202 0.00202 2.08088 R13 2.07773 0.00002 0.00000 -0.00031 -0.00031 2.07742 R14 2.08255 0.00015 0.00000 -0.00086 -0.00086 2.08169 R15 2.64090 0.00071 0.00000 -0.00297 -0.00246 2.63844 R16 2.08285 0.00017 0.00000 -0.00084 -0.00084 2.08202 A1 1.92574 0.00013 0.00000 -0.00846 -0.01153 1.91422 A2 1.58120 -0.00018 0.00000 -0.00673 -0.00536 1.57584 A3 1.56290 0.00008 0.00000 0.03912 0.04046 1.60336 A4 2.08709 0.00009 0.00000 0.00837 0.00859 2.09568 A5 2.10281 -0.00007 0.00000 -0.01501 -0.01493 2.08788 A6 2.01444 -0.00004 0.00000 -0.00315 -0.00341 2.01103 A7 1.77408 0.00000 0.00000 -0.00355 -0.00263 1.77145 A8 1.74514 -0.00022 0.00000 -0.00766 -0.00914 1.73600 A9 1.53989 -0.00015 0.00000 0.01525 0.01545 1.55533 A10 2.08945 0.00007 0.00000 0.00362 0.00392 2.09337 A11 2.00703 -0.00027 0.00000 -0.01220 -0.01228 1.99475 A12 2.11644 0.00035 0.00000 0.00713 0.00709 2.12353 A13 1.77688 -0.00011 0.00000 -0.00766 -0.00703 1.76985 A14 1.72520 0.00025 0.00000 0.01865 0.01768 1.74289 A15 1.55633 -0.00035 0.00000 -0.00649 -0.00662 1.54972 A16 2.09534 -0.00021 0.00000 -0.00265 -0.00238 2.09296 A17 2.00899 -0.00028 0.00000 -0.01491 -0.01499 1.99400 A18 2.10913 0.00058 0.00000 0.01557 0.01547 2.12461 A19 1.91300 0.00032 0.00000 0.01162 0.00874 1.92175 A20 2.09512 -0.00021 0.00000 -0.00726 -0.00718 2.08794 A21 2.09371 0.00026 0.00000 0.00400 0.00416 2.09787 A22 1.55677 0.00004 0.00000 0.02053 0.02168 1.57845 A23 1.60870 -0.00047 0.00000 -0.02703 -0.02576 1.58294 A24 2.01208 -0.00001 0.00000 0.00094 0.00096 2.01304 A25 2.08545 0.00044 0.00000 0.00737 0.00752 2.09296 A26 2.11932 -0.00055 0.00000 -0.01247 -0.01275 2.10657 A27 2.06394 0.00012 0.00000 0.00507 0.00515 2.06910 A28 2.12177 -0.00030 0.00000 -0.01050 -0.01098 2.11079 A29 2.08542 0.00033 0.00000 0.00328 0.00347 2.08889 A30 2.06313 -0.00005 0.00000 0.00496 0.00508 2.06821 D1 2.97215 0.00035 0.00000 0.11942 0.11930 3.09145 D2 0.81871 0.00036 0.00000 0.11953 0.11925 0.93796 D3 -1.30101 0.00004 0.00000 0.10996 0.10987 -1.19113 D4 -1.18121 0.00041 0.00000 0.12352 0.12359 -1.05761 D5 2.94854 0.00041 0.00000 0.12363 0.12355 3.07209 D6 0.82882 0.00010 0.00000 0.11407 0.11416 0.94299 D7 0.83319 0.00037 0.00000 0.12071 0.12067 0.95386 D8 -1.32025 0.00038 0.00000 0.12082 0.12062 -1.19963 D9 2.84322 0.00006 0.00000 0.11125 0.11124 2.95446 D10 0.09045 -0.00036 0.00000 -0.12757 -0.12744 -0.03699 D11 1.85119 -0.00020 0.00000 -0.09774 -0.09802 1.75317 D12 -1.73486 -0.00012 0.00000 -0.10343 -0.10299 -1.83785 D13 -1.70540 -0.00026 0.00000 -0.11773 -0.11729 -1.82270 D14 0.05534 -0.00010 0.00000 -0.08790 -0.08787 -0.03254 D15 2.75247 -0.00002 0.00000 -0.09359 -0.09284 2.65963 D16 1.87119 -0.00021 0.00000 -0.09140 -0.09178 1.77940 D17 -2.65126 -0.00005 0.00000 -0.06157 -0.06236 -2.71362 D18 0.04588 0.00003 0.00000 -0.06727 -0.06733 -0.02145 D19 -1.02362 0.00004 0.00000 -0.01988 -0.01909 -1.04271 D20 1.94323 -0.00012 0.00000 -0.03458 -0.03415 1.90908 D21 -2.93768 0.00016 0.00000 -0.01185 -0.01129 -2.94897 D22 0.02916 0.00000 0.00000 -0.02655 -0.02635 0.00281 D23 0.61746 -0.00019 0.00000 -0.00493 -0.00484 0.61262 D24 -2.69888 -0.00036 0.00000 -0.01962 -0.01990 -2.71878 D25 -3.12639 -0.00026 0.00000 0.09110 0.09130 -3.03510 D26 1.03152 -0.00011 0.00000 0.08815 0.08798 1.11951 D27 -0.98036 -0.00010 0.00000 0.08655 0.08667 -0.89369 D28 -0.97283 -0.00043 0.00000 0.09236 0.09268 -0.88015 D29 -3.09809 -0.00028 0.00000 0.08941 0.08936 -3.00873 D30 1.17321 -0.00027 0.00000 0.08782 0.08805 1.26126 D31 1.14095 0.00011 0.00000 0.10848 0.10863 1.24957 D32 -0.98432 0.00026 0.00000 0.10553 0.10531 -0.87901 D33 -2.99620 0.00027 0.00000 0.10393 0.10400 -2.89221 D34 -1.90926 -0.00006 0.00000 -0.00421 -0.00451 -1.91377 D35 1.04715 -0.00006 0.00000 -0.00383 -0.00445 1.04270 D36 -0.00288 -0.00010 0.00000 -0.00203 -0.00211 -0.00499 D37 2.95353 -0.00010 0.00000 -0.00164 -0.00205 2.95147 D38 2.72716 0.00008 0.00000 -0.01108 -0.01096 2.71621 D39 -0.59962 0.00008 0.00000 -0.01069 -0.01090 -0.61052 D40 0.01070 -0.00005 0.00000 -0.02288 -0.02289 -0.01220 D41 -2.95830 0.00007 0.00000 -0.00822 -0.00788 -2.96618 D42 2.96931 -0.00002 0.00000 -0.02223 -0.02256 2.94675 D43 0.00031 0.00010 0.00000 -0.00758 -0.00754 -0.00723 Item Value Threshold Converged? Maximum Force 0.003410 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.205435 0.001800 NO RMS Displacement 0.060288 0.001200 NO Predicted change in Energy=-3.149492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742634 1.610736 -0.451717 2 6 0 1.399675 -0.157091 0.486275 3 6 0 -1.416969 -0.084528 0.461685 4 6 0 -0.637918 1.662569 -0.431688 5 1 0 1.327262 2.212271 0.260015 6 1 0 1.263732 1.351628 -1.385517 7 1 0 -1.148507 2.284715 0.319824 8 1 0 -1.212015 1.465965 -1.348351 9 1 0 -2.495691 0.052056 0.301709 10 1 0 2.487499 -0.086757 0.348607 11 6 0 -0.727983 -1.046757 -0.258593 12 1 0 -1.263630 -1.676249 -0.986813 13 6 0 0.667521 -1.087144 -0.240735 14 1 0 1.183321 -1.752687 -0.951276 15 1 0 1.038490 0.238861 1.447316 16 1 0 -1.054664 0.279710 1.435110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.106358 0.000000 3 C 2.893459 2.817685 0.000000 4 C 1.381669 2.881944 2.111252 0.000000 5 H 1.100089 2.381242 3.584238 2.154659 0.000000 6 H 1.100302 2.407970 3.558210 2.150057 1.858096 7 H 2.150799 3.533179 2.388621 1.101153 2.477551 8 H 2.155357 3.580655 2.392126 1.099324 3.097054 9 H 3.672041 3.905340 1.099040 2.565725 4.391268 10 H 2.562529 1.098754 3.906105 3.665683 2.576729 11 C 3.043400 2.423482 1.385419 2.716343 3.887705 12 H 3.887891 3.401620 2.157599 3.442003 4.836103 13 C 2.707160 1.389098 2.417381 3.049845 3.401786 14 H 3.428758 2.158538 3.397163 3.905234 4.148353 15 H 2.361334 1.100378 2.665582 2.892739 2.321082 16 H 2.926093 2.667370 1.100677 2.360277 3.284693 6 7 8 9 10 6 H 0.000000 7 H 3.098021 0.000000 8 H 2.478665 1.859352 0.000000 9 H 4.320750 2.607681 2.523819 0.000000 10 H 2.563932 4.341111 4.356262 4.985343 0.000000 11 C 3.314987 3.407362 2.781300 2.155486 3.410222 12 H 3.964159 4.172504 3.163366 2.483002 4.287283 13 C 2.759275 3.870610 3.358249 3.405574 2.158799 14 H 3.135570 4.832570 4.031752 4.285113 2.483122 15 H 3.051873 3.199955 3.792929 3.719912 1.847380 16 H 3.805247 2.296239 3.029787 1.847426 3.723130 11 12 13 14 15 11 C 0.000000 12 H 1.101581 0.000000 13 C 1.396203 2.152445 0.000000 14 H 2.152029 2.448402 1.101755 0.000000 15 H 2.771888 3.859065 2.178399 3.120974 0.000000 16 H 2.175974 3.120120 2.764538 3.851500 2.093588 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 -1.459763 0.664717 -0.268847 2 6 0 0.344092 1.413173 0.520243 3 6 0 0.408619 -1.403744 0.507503 4 6 0 -1.441715 -0.716569 -0.241789 5 1 0 -2.029373 1.223533 0.488428 6 1 0 -1.303593 1.192175 -1.221771 7 1 0 -1.974644 -1.252405 0.559087 8 1 0 -1.292413 -1.285929 -1.170256 9 1 0 0.312764 -2.488812 0.361455 10 1 0 0.209268 2.495394 0.386525 11 6 0 1.273843 -0.672898 -0.290394 12 1 0 1.867526 -1.181525 -1.066487 13 6 0 1.246751 0.722993 -0.278788 14 1 0 1.825961 1.266406 -1.042386 15 1 0 0.046042 1.038904 1.511162 16 1 0 0.107504 -1.053777 1.506673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3925312 3.8603419 2.4617193 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 142.2536780792 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.000697 0.002153 -0.019539 Ang= -2.25 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) = 0.111715391981 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005988253 -0.003291598 0.000219914 2 6 -0.002629130 -0.000060838 -0.004341381 3 6 -0.000187054 0.002310432 -0.002010647 4 6 -0.006454894 -0.001965557 0.002384881 5 1 0.000045617 0.000321190 0.000145226 6 1 0.000327064 0.000321794 0.000126403 7 1 -0.000149468 0.000431972 -0.000775380 8 1 0.000063390 0.000239981 -0.000399136 9 1 -0.000177489 -0.000384302 -0.000253643 10 1 0.000184152 -0.000615146 -0.000368387 11 6 0.002481374 0.001691000 0.001379542 12 1 -0.000260008 -0.000099949 0.000625678 13 6 0.000637923 0.003555221 0.001989134 14 1 0.000228279 0.000018795 0.000636580 15 1 -0.000691968 -0.001178477 0.000372666 16 1 0.000593961 -0.001294518 0.000268551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454894 RMS 0.001872335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005373737 RMS 0.000994083 Search for a saddle point. Step number 36 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 15 16 17 18 19 20 21 22 23 26 27 29 30 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05824 0.00173 0.01012 0.01177 0.01870 Eigenvalues --- 0.02161 0.02228 0.02690 0.02899 0.03066 Eigenvalues --- 0.03376 0.03503 0.03596 0.04783 0.05111 Eigenvalues --- 0.05350 0.05788 0.06390 0.06669 0.07100 Eigenvalues --- 0.08983 0.09207 0.10442 0.11062 0.11710 Eigenvalues --- 0.11834 0.16555 0.19088 0.30522 0.30544 Eigenvalues --- 0.32623 0.32931 0.33250 0.33941 0.35216 Eigenvalues --- 0.35759 0.36098 0.36428 0.47596 0.56531 Eigenvalues --- 0.78621 2.32317 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D23 1 0.56797 0.55653 0.20194 -0.19471 -0.17722 D24 D38 D39 D12 D16 1 -0.16634 0.16016 0.15915 0.14677 -0.13079 RFO step: Lambda0=1.244136882D-04 Lambda=-2.32459914D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01804986 RMS(Int)= 0.00017831 Iteration 2 RMS(Cart)= 0.00021470 RMS(Int)= 0.00005296 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98044 -0.00249 0.00000 0.02702 0.02697 4.00741 R2 2.61098 0.00537 0.00000 0.00191 0.00185 2.61283 R3 2.07887 0.00029 0.00000 0.00046 0.00046 2.07933 R4 2.07927 -0.00003 0.00000 -0.00150 -0.00150 2.07777 R5 2.07634 0.00019 0.00000 0.00026 0.00026 2.07660 R6 2.62501 -0.00523 0.00000 -0.01518 -0.01516 2.60985 R7 2.07941 0.00013 0.00000 0.00073 0.00073 2.08014 R8 3.98969 -0.00231 0.00000 0.01829 0.01830 4.00799 R9 2.07688 0.00016 0.00000 -0.00015 -0.00015 2.07673 R10 2.61806 -0.00131 0.00000 -0.00730 -0.00726 2.61080 R11 2.07998 0.00000 0.00000 0.00030 0.00030 2.08028 R12 2.08088 -0.00022 0.00000 -0.00193 -0.00193 2.07895 R13 2.07742 0.00026 0.00000 0.00063 0.00063 2.07805 R14 2.08169 -0.00023 0.00000 0.00061 0.00061 2.08230 R15 2.63844 -0.00125 0.00000 0.00284 0.00291 2.64135 R16 2.08202 -0.00032 0.00000 0.00028 0.00028 2.08230 A1 1.91422 -0.00020 0.00000 0.00588 0.00562 1.91984 A2 1.57584 0.00048 0.00000 -0.00262 -0.00251 1.57333 A3 1.60336 -0.00020 0.00000 -0.02022 -0.02009 1.58327 A4 2.09568 -0.00012 0.00000 -0.00138 -0.00136 2.09433 A5 2.08788 0.00021 0.00000 0.00687 0.00685 2.09473 A6 2.01103 -0.00012 0.00000 0.00168 0.00156 2.01260 A7 1.77145 0.00003 0.00000 0.00200 0.00206 1.77351 A8 1.73600 0.00009 0.00000 -0.00433 -0.00445 1.73156 A9 1.55533 0.00076 0.00000 -0.00332 -0.00334 1.55200 A10 2.09337 -0.00006 0.00000 0.00073 0.00077 2.09414 A11 1.99475 0.00051 0.00000 0.00885 0.00884 2.00359 A12 2.12353 -0.00080 0.00000 -0.00728 -0.00732 2.11621 A13 1.76985 0.00021 0.00000 0.00391 0.00392 1.77377 A14 1.74289 -0.00063 0.00000 -0.01004 -0.01011 1.73277 A15 1.54972 0.00103 0.00000 0.00265 0.00261 1.55233 A16 2.09296 0.00039 0.00000 0.00175 0.00179 2.09475 A17 1.99400 0.00040 0.00000 0.00933 0.00932 2.00333 A18 2.12461 -0.00104 0.00000 -0.00950 -0.00953 2.11507 A19 1.92175 -0.00095 0.00000 -0.00336 -0.00357 1.91818 A20 2.08794 0.00054 0.00000 0.00674 0.00676 2.09471 A21 2.09787 -0.00049 0.00000 -0.00356 -0.00357 2.09430 A22 1.57845 0.00040 0.00000 -0.00603 -0.00592 1.57253 A23 1.58294 0.00083 0.00000 0.00328 0.00336 1.58630 A24 2.01304 -0.00015 0.00000 -0.00059 -0.00060 2.01244 A25 2.09296 -0.00096 0.00000 -0.00546 -0.00546 2.08751 A26 2.10657 0.00124 0.00000 0.00941 0.00939 2.11596 A27 2.06910 -0.00021 0.00000 -0.00360 -0.00359 2.06551 A28 2.11079 0.00053 0.00000 0.00489 0.00484 2.11564 A29 2.08889 -0.00062 0.00000 -0.00028 -0.00027 2.08862 A30 2.06821 0.00017 0.00000 -0.00307 -0.00307 2.06514 D1 3.09145 -0.00029 0.00000 -0.03109 -0.03111 3.06034 D2 0.93796 -0.00026 0.00000 -0.03101 -0.03105 0.90692 D3 -1.19113 0.00040 0.00000 -0.02260 -0.02263 -1.21376 D4 -1.05761 -0.00027 0.00000 -0.03234 -0.03236 -1.08998 D5 3.07209 -0.00024 0.00000 -0.03226 -0.03230 3.03979 D6 0.94299 0.00042 0.00000 -0.02385 -0.02388 0.91911 D7 0.95386 -0.00038 0.00000 -0.03118 -0.03116 0.92270 D8 -1.19963 -0.00035 0.00000 -0.03110 -0.03109 -1.23072 D9 2.95446 0.00031 0.00000 -0.02270 -0.02268 2.93178 D10 -0.03699 0.00045 0.00000 0.03475 0.03476 -0.00223 D11 1.75317 0.00059 0.00000 0.02834 0.02832 1.78149 D12 -1.83785 0.00030 0.00000 0.03472 0.03476 -1.80308 D13 -1.82270 0.00005 0.00000 0.03478 0.03482 -1.78788 D14 -0.03254 0.00018 0.00000 0.02837 0.02837 -0.00416 D15 2.65963 -0.00010 0.00000 0.03476 0.03482 2.69445 D16 1.77940 0.00017 0.00000 0.01677 0.01673 1.79614 D17 -2.71362 0.00030 0.00000 0.01036 0.01029 -2.70333 D18 -0.02145 0.00002 0.00000 0.01675 0.01673 -0.00472 D19 -1.04271 -0.00054 0.00000 -0.00166 -0.00163 -1.04434 D20 1.90908 -0.00003 0.00000 0.00748 0.00750 1.91658 D21 -2.94897 -0.00061 0.00000 -0.00147 -0.00145 -2.95042 D22 0.00281 -0.00010 0.00000 0.00767 0.00769 0.01050 D23 0.61262 0.00025 0.00000 -0.00997 -0.00997 0.60266 D24 -2.71878 0.00076 0.00000 -0.00083 -0.00083 -2.71961 D25 -3.03510 0.00062 0.00000 -0.02216 -0.02212 -3.05722 D26 1.11951 0.00009 0.00000 -0.02609 -0.02610 1.09341 D27 -0.89369 0.00021 0.00000 -0.02544 -0.02543 -0.91912 D28 -0.88015 0.00089 0.00000 -0.02253 -0.02248 -0.90262 D29 -3.00873 0.00035 0.00000 -0.02646 -0.02645 -3.03518 D30 1.26126 0.00048 0.00000 -0.02581 -0.02578 1.23548 D31 1.24957 -0.00002 0.00000 -0.03254 -0.03251 1.21706 D32 -0.87901 -0.00056 0.00000 -0.03647 -0.03648 -0.91549 D33 -2.89221 -0.00043 0.00000 -0.03582 -0.03582 -2.92802 D34 -1.91377 0.00002 0.00000 -0.00133 -0.00130 -1.91507 D35 1.04270 0.00042 0.00000 0.00048 0.00050 1.04320 D36 -0.00499 0.00001 0.00000 -0.00264 -0.00263 -0.00762 D37 2.95147 0.00041 0.00000 -0.00082 -0.00083 2.95065 D38 2.71621 -0.00058 0.00000 0.00402 0.00401 2.72022 D39 -0.61052 -0.00018 0.00000 0.00583 0.00581 -0.60470 D40 -0.01220 0.00016 0.00000 0.01291 0.01292 0.00073 D41 -2.96618 -0.00026 0.00000 0.00360 0.00362 -2.96256 D42 2.94675 0.00047 0.00000 0.01448 0.01449 2.96124 D43 -0.00723 0.00005 0.00000 0.00517 0.00519 -0.00204 Item Value Threshold Converged? Maximum Force 0.005374 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.063620 0.001800 NO RMS Displacement 0.018032 0.001200 NO Predicted change in Energy=-5.661692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740763 1.620898 -0.443786 2 6 0 1.408693 -0.167414 0.479734 3 6 0 -1.419963 -0.082302 0.471155 4 6 0 -0.641207 1.664130 -0.446388 5 1 0 1.308321 2.214400 0.288587 6 1 0 1.284833 1.364975 -1.364333 7 1 0 -1.173679 2.288745 0.286157 8 1 0 -1.196275 1.446853 -1.370473 9 1 0 -2.500018 0.048930 0.316339 10 1 0 2.495396 -0.100824 0.330740 11 6 0 -0.729724 -1.038677 -0.248337 12 1 0 -1.269964 -1.671488 -0.970754 13 6 0 0.667389 -1.080378 -0.244375 14 1 0 1.172592 -1.745998 -0.962647 15 1 0 1.050344 0.221778 1.445029 16 1 0 -1.044743 0.283669 1.439204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.120632 0.000000 3 C 2.899439 2.829949 0.000000 4 C 1.382649 2.900749 2.120935 0.000000 5 H 1.100335 2.391578 3.570952 2.154912 0.000000 6 H 1.099507 2.400862 3.574849 2.154472 1.858553 7 H 2.154976 3.569150 2.390971 1.100133 2.483114 8 H 2.154334 3.579801 2.404151 1.099655 3.100743 9 H 3.681241 3.918103 1.098958 2.577945 4.381036 10 H 2.577393 1.098889 3.917920 3.682019 2.602150 11 C 3.045303 2.421160 1.381576 2.711498 3.876135 12 H 3.893652 3.397257 2.151073 3.434624 4.830488 13 C 2.709620 1.381076 2.421813 3.047221 3.398588 14 H 3.433903 2.151310 3.397795 3.896840 4.155570 15 H 2.370865 1.100763 2.672697 2.918763 2.318286 16 H 2.919223 2.672716 1.100838 2.371491 3.254005 6 7 8 9 10 6 H 0.000000 7 H 3.101894 0.000000 8 H 2.482466 1.858417 0.000000 9 H 4.345312 2.603240 2.549367 0.000000 10 H 2.547018 4.378828 4.349467 4.997679 0.000000 11 C 3.328878 3.399193 2.766716 2.153065 3.408270 12 H 3.987731 4.156025 3.144719 2.475779 4.282383 13 C 2.759582 3.875820 3.335901 3.409136 2.152183 14 H 3.138806 4.831526 3.996517 4.283181 2.475734 15 H 3.042105 3.249864 3.804623 3.729462 1.853075 16 H 3.802101 2.316564 3.044707 1.853039 3.729493 11 12 13 14 15 11 C 0.000000 12 H 1.101905 0.000000 13 C 1.397741 2.151830 0.000000 14 H 2.151592 2.443705 1.101905 0.000000 15 H 2.761318 3.847634 2.167106 3.111911 0.000000 16 H 2.166941 3.111473 2.761605 3.847728 2.096009 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 -1.451470 0.699326 -0.252426 2 6 0 0.393024 1.412639 0.513150 3 6 0 0.376651 -1.417263 0.512277 4 6 0 -1.460974 -0.683290 -0.251126 5 1 0 -1.993231 1.253897 0.528395 6 1 0 -1.289338 1.247414 -1.191696 7 1 0 -2.006823 -1.229176 0.532678 8 1 0 -1.310774 -1.234959 -1.190457 9 1 0 0.258983 -2.500535 0.369495 10 1 0 0.287281 2.497065 0.370337 11 6 0 1.250193 -0.705553 -0.287188 12 1 0 1.831298 -1.231836 -1.061487 13 6 0 1.257921 0.692167 -0.287003 14 1 0 1.846508 1.211821 -1.060124 15 1 0 0.097485 1.047071 1.508487 16 1 0 0.086547 -1.048910 1.508269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731484 3.8591681 2.4542216 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 142.1970844981 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.000123 -0.002126 0.012486 Ang= -1.45 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) = 0.111655751958 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 -0.000420922 0.000570455 -0.000063006 2 6 0.000291547 -0.000280412 0.000393258 3 6 0.000024847 -0.000637029 0.000222967 4 6 0.000513585 0.000303486 -0.000146780 5 1 -0.000014711 -0.000161480 -0.000020517 6 1 0.000050192 0.000078984 -0.000081002 7 1 -0.000018357 0.000028579 -0.000002272 8 1 -0.000057909 -0.000130734 0.000114234 9 1 0.000090521 0.000030570 0.000010091 10 1 0.000014302 0.000050541 0.000078399 11 6 -0.000441667 0.000262433 -0.000214144 12 1 0.000002451 -0.000104896 0.000070067 13 6 -0.000064662 -0.000292960 -0.000204038 14 1 0.000043103 -0.000014597 0.000032027 15 1 0.000036185 0.000123713 -0.000071016 16 1 -0.000048505 0.000173347 -0.000118268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637029 RMS 0.000218027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438175 RMS 0.000103639 Search for a saddle point. Step number 37 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 15 16 17 18 19 20 21 22 23 25 26 27 29 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07534 0.00205 0.01160 0.01176 0.01834 Eigenvalues --- 0.02104 0.02309 0.02713 0.02864 0.03060 Eigenvalues --- 0.03466 0.03536 0.03562 0.04758 0.05180 Eigenvalues --- 0.05357 0.05782 0.06464 0.06708 0.07089 Eigenvalues --- 0.09025 0.09328 0.10465 0.11083 0.11639 Eigenvalues --- 0.11824 0.16575 0.19108 0.30522 0.30544 Eigenvalues --- 0.32635 0.32947 0.33252 0.33940 0.35214 Eigenvalues --- 0.35760 0.36101 0.36434 0.47890 0.56965 Eigenvalues --- 0.78689 2.31120 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D23 D15 1 -0.58427 -0.55161 0.21024 0.18354 -0.17887 D24 D38 D39 D16 D12 1 0.16972 -0.16435 -0.15549 0.13236 -0.12769 RFO step: Lambda0=3.540008375D-06 Lambda=-5.67462609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178483 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00741 0.00044 0.00000 -0.00263 -0.00263 4.00479 R2 2.61283 -0.00027 0.00000 0.00067 0.00067 2.61350 R3 2.07933 -0.00011 0.00000 -0.00023 -0.00023 2.07910 R4 2.07777 0.00007 0.00000 0.00025 0.00025 2.07802 R5 2.07660 0.00001 0.00000 0.00001 0.00001 2.07661 R6 2.60985 0.00042 0.00000 0.00152 0.00152 2.61137 R7 2.08014 -0.00003 0.00000 0.00001 0.00001 2.08015 R8 4.00799 0.00033 0.00000 -0.00316 -0.00316 4.00483 R9 2.07673 -0.00009 0.00000 -0.00015 -0.00015 2.07658 R10 2.61080 -0.00016 0.00000 0.00053 0.00053 2.61133 R11 2.08028 -0.00006 0.00000 -0.00015 -0.00015 2.08013 R12 2.07895 0.00002 0.00000 0.00015 0.00015 2.07910 R13 2.07805 -0.00004 0.00000 -0.00005 -0.00005 2.07800 R14 2.08230 0.00001 0.00000 -0.00012 -0.00012 2.08218 R15 2.64135 0.00020 0.00000 -0.00052 -0.00052 2.64083 R16 2.08230 0.00001 0.00000 -0.00012 -0.00012 2.08218 A1 1.91984 -0.00012 0.00000 -0.00117 -0.00117 1.91867 A2 1.57333 -0.00003 0.00000 0.00050 0.00050 1.57383 A3 1.58327 0.00010 0.00000 0.00265 0.00265 1.58591 A4 2.09433 0.00004 0.00000 -0.00001 -0.00001 2.09432 A5 2.09473 0.00000 0.00000 -0.00020 -0.00020 2.09453 A6 2.01260 -0.00003 0.00000 -0.00062 -0.00062 2.01198 A7 1.77351 -0.00001 0.00000 0.00047 0.00047 1.77398 A8 1.73156 0.00008 0.00000 0.00217 0.00217 1.73373 A9 1.55200 -0.00014 0.00000 -0.00086 -0.00086 1.55114 A10 2.09414 0.00002 0.00000 0.00026 0.00026 2.09439 A11 2.00359 -0.00004 0.00000 -0.00099 -0.00099 2.00260 A12 2.11621 0.00004 0.00000 -0.00005 -0.00005 2.11616 A13 1.77377 -0.00003 0.00000 0.00014 0.00014 1.77391 A14 1.73277 0.00015 0.00000 0.00109 0.00109 1.73386 A15 1.55233 -0.00021 0.00000 -0.00130 -0.00130 1.55103 A16 2.09475 -0.00006 0.00000 -0.00038 -0.00038 2.09437 A17 2.00333 -0.00002 0.00000 -0.00074 -0.00074 2.00259 A18 2.11507 0.00011 0.00000 0.00114 0.00114 2.11621 A19 1.91818 0.00010 0.00000 0.00080 0.00080 1.91897 A20 2.09471 -0.00004 0.00000 -0.00055 -0.00055 2.09416 A21 2.09430 0.00008 0.00000 0.00023 0.00023 2.09454 A22 1.57253 -0.00002 0.00000 0.00149 0.00149 1.57402 A23 1.58630 -0.00015 0.00000 -0.00076 -0.00076 1.58555 A24 2.01244 -0.00002 0.00000 -0.00036 -0.00036 2.01208 A25 2.08751 0.00010 0.00000 0.00070 0.00070 2.08821 A26 2.11596 -0.00012 0.00000 -0.00089 -0.00089 2.11507 A27 2.06551 0.00004 0.00000 0.00083 0.00083 2.06634 A28 2.11564 -0.00005 0.00000 -0.00058 -0.00058 2.11506 A29 2.08862 -0.00002 0.00000 -0.00047 -0.00047 2.08815 A30 2.06514 0.00007 0.00000 0.00125 0.00125 2.06638 D1 3.06034 0.00005 0.00000 -0.00028 -0.00028 3.06006 D2 0.90692 0.00000 0.00000 -0.00148 -0.00148 0.90544 D3 -1.21376 -0.00003 0.00000 -0.00144 -0.00144 -1.21521 D4 -1.08998 0.00005 0.00000 -0.00034 -0.00034 -1.09032 D5 3.03979 0.00000 0.00000 -0.00154 -0.00154 3.03825 D6 0.91911 -0.00002 0.00000 -0.00151 -0.00151 0.91760 D7 0.92270 0.00003 0.00000 -0.00093 -0.00093 0.92176 D8 -1.23072 -0.00002 0.00000 -0.00213 -0.00213 -1.23286 D9 2.93178 -0.00005 0.00000 -0.00210 -0.00210 2.92968 D10 -0.00223 -0.00006 0.00000 0.00142 0.00142 -0.00081 D11 1.78149 -0.00004 0.00000 0.00355 0.00355 1.78504 D12 -1.80308 0.00001 0.00000 0.00172 0.00172 -1.80137 D13 -1.78788 0.00003 0.00000 0.00159 0.00159 -1.78629 D14 -0.00416 0.00006 0.00000 0.00372 0.00372 -0.00045 D15 2.69445 0.00011 0.00000 0.00188 0.00188 2.69633 D16 1.79614 -0.00001 0.00000 0.00387 0.00387 1.80000 D17 -2.70333 0.00002 0.00000 0.00600 0.00599 -2.69734 D18 -0.00472 0.00006 0.00000 0.00416 0.00416 -0.00056 D19 -1.04434 0.00004 0.00000 0.00115 0.00115 -1.04319 D20 1.91658 0.00006 0.00000 0.00259 0.00259 1.91917 D21 -2.95042 -0.00001 0.00000 -0.00097 -0.00097 -2.95139 D22 0.01050 0.00001 0.00000 0.00047 0.00047 0.01097 D23 0.60266 -0.00006 0.00000 0.00147 0.00147 0.60412 D24 -2.71961 -0.00004 0.00000 0.00290 0.00290 -2.71671 D25 -3.05722 -0.00006 0.00000 -0.00149 -0.00149 -3.05870 D26 1.09341 -0.00003 0.00000 -0.00171 -0.00171 1.09170 D27 -0.91912 -0.00001 0.00000 -0.00137 -0.00137 -0.92049 D28 -0.90262 -0.00008 0.00000 -0.00146 -0.00146 -0.90408 D29 -3.03518 -0.00005 0.00000 -0.00169 -0.00169 -3.03686 D30 1.23548 -0.00003 0.00000 -0.00134 -0.00134 1.23414 D31 1.21706 0.00001 0.00000 -0.00045 -0.00045 1.21661 D32 -0.91549 0.00004 0.00000 -0.00068 -0.00068 -0.91617 D33 -2.92802 0.00006 0.00000 -0.00033 -0.00033 -2.92836 D34 -1.91507 -0.00011 0.00000 -0.00436 -0.00436 -1.91943 D35 1.04320 -0.00003 0.00000 -0.00015 -0.00015 1.04305 D36 -0.00762 -0.00007 0.00000 -0.00361 -0.00361 -0.01123 D37 2.95065 0.00001 0.00000 0.00060 0.00060 2.95124 D38 2.72022 0.00002 0.00000 -0.00373 -0.00373 2.71649 D39 -0.60470 0.00010 0.00000 0.00048 0.00048 -0.60423 D40 0.00073 -0.00005 0.00000 -0.00090 -0.00090 -0.00018 D41 -2.96256 -0.00006 0.00000 -0.00215 -0.00215 -2.96471 D42 2.96124 0.00004 0.00000 0.00324 0.00324 2.96448 D43 -0.00204 0.00003 0.00000 0.00199 0.00199 -0.00005 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.009181 0.001800 NO RMS Displacement 0.001784 0.001200 NO Predicted change in Energy=-1.067249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741391 1.621609 -0.442651 2 6 0 1.407969 -0.166939 0.478193 3 6 0 -1.419246 -0.081905 0.470398 4 6 0 -0.640976 1.663464 -0.445719 5 1 0 1.307996 2.214383 0.290862 6 1 0 1.286016 1.369833 -1.364173 7 1 0 -1.173784 2.289254 0.285696 8 1 0 -1.195727 1.445491 -1.369798 9 1 0 -2.499284 0.049658 0.316306 10 1 0 2.494849 -0.100760 0.330288 11 6 0 -0.730226 -1.039336 -0.249394 12 1 0 -1.271528 -1.674820 -0.968567 13 6 0 0.666602 -1.081422 -0.245470 14 1 0 1.172734 -1.748484 -0.961649 15 1 0 1.049865 0.222270 1.443575 16 1 0 -1.043895 0.285000 1.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119242 0.000000 3 C 2.898960 2.828504 0.000000 4 C 1.383004 2.898649 2.119265 0.000000 5 H 1.100210 2.390770 3.569736 2.155123 0.000000 6 H 1.099641 2.402260 3.576539 2.154779 1.858195 7 H 2.155026 3.568668 2.390975 1.100211 2.482914 8 H 2.154773 3.576903 2.401920 1.099629 3.101228 9 H 3.680900 3.916599 1.098879 2.576501 4.379733 10 H 2.576549 1.098892 3.916647 3.680771 2.601934 11 C 3.046906 2.421226 1.381855 2.711390 3.877230 12 H 3.898061 3.398018 2.151702 3.437311 4.833840 13 C 2.711246 1.381880 2.421211 3.047008 3.400201 14 H 3.436997 2.151689 3.398030 3.898348 4.158292 15 H 2.368788 1.100766 2.671348 2.916404 2.316008 16 H 2.917267 2.671522 1.100759 2.368697 3.251112 6 7 8 9 10 6 H 0.000000 7 H 3.101293 0.000000 8 H 2.482902 1.858247 0.000000 9 H 4.346880 2.602630 2.547657 0.000000 10 H 2.548553 4.378701 4.347590 4.996417 0.000000 11 C 3.333475 3.400379 2.765205 2.153019 3.408528 12 H 3.995929 4.158920 3.146914 2.476309 4.283724 13 C 2.764746 3.876934 3.334317 3.408485 2.153064 14 H 3.146229 4.833772 3.997207 4.283714 2.476305 15 H 3.042387 3.249264 3.801844 3.727866 1.852494 16 H 3.802270 2.315513 3.041917 1.852467 3.728062 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397467 2.152055 0.000000 14 H 2.152082 2.445382 1.101841 0.000000 15 H 2.761615 3.847889 2.167805 3.111924 0.000000 16 H 2.167809 3.111921 2.761671 3.847934 2.094707 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 -1.456203 0.691001 -0.252388 2 6 0 0.383097 1.414306 0.512460 3 6 0 0.384345 -1.414197 0.512134 4 6 0 -1.455805 -0.692003 -0.251782 5 1 0 -2.001342 1.241218 0.528987 6 1 0 -1.300728 1.240584 -1.192066 7 1 0 -2.000329 -1.241696 0.530392 8 1 0 -1.300538 -1.242318 -1.191053 9 1 0 0.273265 -2.498156 0.369900 10 1 0 0.271286 2.498261 0.370669 11 6 0 1.255352 -0.698215 -0.286765 12 1 0 1.843474 -1.221800 -1.057498 13 6 0 1.254815 0.699252 -0.286538 14 1 0 1.842558 1.223582 -1.057051 15 1 0 0.088781 1.047080 1.507552 16 1 0 0.089961 -1.047627 1.507440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763251 3.8583265 2.4541198 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 142.1991234302 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\yc8512\Desktop\TS AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000011 0.000349 -0.003055 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654668172 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083875 -0.000028664 0.000005668 2 6 -0.000004070 0.000004676 -0.000006575 3 6 -0.000003004 0.000021753 0.000003767 4 6 0.000094768 -0.000007224 0.000002655 5 1 -0.000007790 0.000001350 0.000003930 6 1 -0.000005684 0.000007604 0.000001063 7 1 -0.000002689 0.000003204 -0.000004555 8 1 0.000000769 0.000003859 -0.000002918 9 1 -0.000006924 0.000000110 -0.000002488 10 1 -0.000005050 0.000000506 -0.000004584 11 6 0.000010142 -0.000008856 -0.000005255 12 1 -0.000001329 -0.000001380 0.000002051 13 6 0.000011749 0.000015005 -0.000000507 14 1 -0.000002456 -0.000005470 0.000002442 15 1 -0.000001330 -0.000002034 0.000000549 16 1 0.000006773 -0.000004437 0.000004758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094768 RMS 0.000019662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092457 RMS 0.000010853 Search for a saddle point. Step number 38 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 15 16 17 18 19 20 21 22 23 25 26 27 29 30 31 32 33 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07530 0.00196 0.01154 0.01175 0.01849 Eigenvalues --- 0.02091 0.02360 0.02726 0.02847 0.03068 Eigenvalues --- 0.03480 0.03486 0.03577 0.04728 0.05226 Eigenvalues --- 0.05331 0.05787 0.06470 0.06692 0.07085 Eigenvalues --- 0.09103 0.09329 0.10488 0.11089 0.11588 Eigenvalues --- 0.11805 0.16541 0.19125 0.30522 0.30544 Eigenvalues --- 0.32644 0.32956 0.33266 0.33917 0.35212 Eigenvalues --- 0.35756 0.36101 0.36439 0.48142 0.57350 Eigenvalues --- 0.78705 2.30064 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D23 D24 1 -0.58312 -0.55430 0.20990 0.19348 0.17254 D15 D39 D38 D16 A3 1 -0.16600 -0.16329 -0.16316 0.14044 0.12479 RFO step: Lambda0=3.637702799D-09 Lambda=-2.16539135D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024386 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00479 -0.00001 0.00000 0.00013 0.00013 4.00491 R2 2.61350 -0.00009 0.00000 -0.00003 -0.00003 2.61347 R3 2.07910 0.00000 0.00000 0.00002 0.00002 2.07911 R4 2.07802 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R5 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R6 2.61137 -0.00002 0.00000 -0.00005 -0.00005 2.61133 R7 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R8 4.00483 -0.00001 0.00000 0.00012 0.00012 4.00495 R9 2.07658 0.00001 0.00000 0.00002 0.00002 2.07660 R10 2.61133 0.00001 0.00000 0.00000 0.00000 2.61132 R11 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 R12 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R13 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08219 R15 2.64083 -0.00001 0.00000 0.00002 0.00002 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A1 1.91867 0.00002 0.00000 0.00013 0.00013 1.91879 A2 1.57383 0.00000 0.00000 0.00004 0.00004 1.57387 A3 1.58591 0.00000 0.00000 -0.00019 -0.00019 1.58572 A4 2.09432 -0.00001 0.00000 -0.00007 -0.00007 2.09425 A5 2.09453 0.00000 0.00000 0.00007 0.00007 2.09460 A6 2.01198 0.00000 0.00000 0.00000 0.00000 2.01198 A7 1.77398 0.00000 0.00000 -0.00004 -0.00004 1.77394 A8 1.73373 0.00000 0.00000 -0.00002 -0.00002 1.73370 A9 1.55114 0.00000 0.00000 -0.00002 -0.00002 1.55111 A10 2.09439 0.00000 0.00000 -0.00003 -0.00003 2.09436 A11 2.00260 0.00000 0.00000 0.00006 0.00006 2.00266 A12 2.11616 0.00000 0.00000 0.00001 0.00001 2.11617 A13 1.77391 0.00000 0.00000 0.00008 0.00008 1.77399 A14 1.73386 0.00000 0.00000 -0.00008 -0.00008 1.73378 A15 1.55103 0.00000 0.00000 -0.00001 -0.00001 1.55102 A16 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A17 2.00259 0.00000 0.00000 0.00004 0.00004 2.00262 A18 2.11621 0.00000 0.00000 -0.00004 -0.00004 2.11618 A19 1.91897 0.00000 0.00000 -0.00011 -0.00011 1.91886 A20 2.09416 0.00000 0.00000 0.00003 0.00003 2.09419 A21 2.09454 0.00000 0.00000 0.00002 0.00002 2.09456 A22 1.57402 0.00000 0.00000 -0.00004 -0.00004 1.57398 A23 1.58555 0.00001 0.00000 0.00013 0.00013 1.58568 A24 2.01208 0.00000 0.00000 -0.00005 -0.00005 2.01203 A25 2.08821 0.00000 0.00000 -0.00004 -0.00004 2.08816 A26 2.11507 0.00000 0.00000 0.00004 0.00004 2.11510 A27 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A28 2.11506 -0.00001 0.00000 0.00001 0.00001 2.11507 A29 2.08815 0.00001 0.00000 0.00005 0.00005 2.08820 A30 2.06638 0.00000 0.00000 -0.00005 -0.00005 2.06634 D1 3.06006 0.00000 0.00000 -0.00045 -0.00045 3.05961 D2 0.90544 0.00001 0.00000 -0.00040 -0.00040 0.90504 D3 -1.21521 0.00000 0.00000 -0.00040 -0.00040 -1.21560 D4 -1.09032 0.00000 0.00000 -0.00048 -0.00048 -1.09080 D5 3.03825 0.00000 0.00000 -0.00042 -0.00042 3.03782 D6 0.91760 0.00000 0.00000 -0.00043 -0.00043 0.91717 D7 0.92176 0.00000 0.00000 -0.00048 -0.00048 0.92129 D8 -1.23286 0.00000 0.00000 -0.00042 -0.00042 -1.23328 D9 2.92968 0.00000 0.00000 -0.00042 -0.00042 2.92926 D10 -0.00081 0.00000 0.00000 0.00049 0.00049 -0.00032 D11 1.78504 0.00000 0.00000 0.00038 0.00038 1.78542 D12 -1.80137 0.00000 0.00000 0.00039 0.00039 -1.80098 D13 -1.78629 0.00000 0.00000 0.00039 0.00039 -1.78590 D14 -0.00045 0.00000 0.00000 0.00028 0.00028 -0.00017 D15 2.69633 -0.00001 0.00000 0.00029 0.00029 2.69662 D16 1.80000 0.00001 0.00000 0.00037 0.00037 1.80037 D17 -2.69734 0.00001 0.00000 0.00026 0.00026 -2.69708 D18 -0.00056 0.00000 0.00000 0.00027 0.00027 -0.00029 D19 -1.04319 0.00001 0.00000 -0.00001 -0.00001 -1.04320 D20 1.91917 0.00001 0.00000 0.00007 0.00007 1.91924 D21 -2.95139 0.00001 0.00000 0.00006 0.00006 -2.95133 D22 0.01097 0.00000 0.00000 0.00014 0.00014 0.01111 D23 0.60412 0.00000 0.00000 -0.00005 -0.00005 0.60407 D24 -2.71671 0.00000 0.00000 0.00003 0.00003 -2.71668 D25 -3.05870 0.00000 0.00000 -0.00039 -0.00039 -3.05910 D26 1.09170 0.00000 0.00000 -0.00039 -0.00039 1.09131 D27 -0.92049 0.00000 0.00000 -0.00034 -0.00034 -0.92083 D28 -0.90408 0.00000 0.00000 -0.00039 -0.00039 -0.90447 D29 -3.03686 0.00000 0.00000 -0.00039 -0.00039 -3.03725 D30 1.23414 0.00000 0.00000 -0.00034 -0.00034 1.23380 D31 1.21661 0.00000 0.00000 -0.00044 -0.00044 1.21617 D32 -0.91617 0.00000 0.00000 -0.00043 -0.00043 -0.91661 D33 -2.92836 0.00000 0.00000 -0.00038 -0.00038 -2.92874 D34 -1.91943 0.00000 0.00000 0.00006 0.00006 -1.91937 D35 1.04305 -0.00001 0.00000 0.00002 0.00002 1.04307 D36 -0.01123 0.00000 0.00000 0.00010 0.00010 -0.01113 D37 2.95124 0.00000 0.00000 0.00007 0.00007 2.95131 D38 2.71649 0.00000 0.00000 0.00012 0.00012 2.71661 D39 -0.60423 0.00000 0.00000 0.00009 0.00009 -0.60414 D40 -0.00018 0.00000 0.00000 0.00017 0.00017 0.00000 D41 -2.96471 0.00000 0.00000 0.00008 0.00008 -2.96462 D42 2.96448 0.00000 0.00000 0.00013 0.00013 2.96461 D43 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-9.007964D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 -DE/DX = 0.0 ! ! R2 R(1,4) 1.383 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3819 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3819 -DE/DX = 0.0 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3975 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9315 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.1737 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.8662 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9956 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.0078 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2777 -DE/DX = 0.0 ! ! A7 A(1,2,10) 101.6415 -DE/DX = 0.0 ! ! A8 A(1,2,13) 99.3352 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8736 -DE/DX = 0.0 ! ! A10 A(10,2,13) 119.9998 -DE/DX = 0.0 ! ! A11 A(10,2,15) 114.7408 -DE/DX = 0.0 ! ! A12 A(13,2,15) 121.2469 -DE/DX = 0.0 ! ! A13 A(4,3,9) 101.6376 -DE/DX = 0.0 ! ! A14 A(4,3,11) 99.3427 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8673 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.9987 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.7397 -DE/DX = 0.0 ! ! A18 A(11,3,16) 121.25 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.949 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9863 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.0081 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.1844 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.8452 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2837 -DE/DX = 0.0 ! ! A25 A(3,11,12) 119.6455 -DE/DX = 0.0 ! ! A26 A(3,11,13) 121.1844 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.3925 -DE/DX = 0.0 ! ! A28 A(2,13,11) 121.1839 -DE/DX = 0.0 ! ! A29 A(2,13,14) 119.6423 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.3951 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.3285 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 51.8779 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -69.6262 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -62.4707 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 174.0787 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 52.5746 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 52.8131 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -70.6375 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) 167.8585 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0463 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 102.275 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -103.2107 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -102.347 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0256 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.4886 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 103.1325 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.5461 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0319 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -59.7702 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 109.9603 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) -169.1021 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) 0.6285 -DE/DX = 0.0 ! ! D23 D(15,2,13,11) 34.6137 -DE/DX = 0.0 ! ! D24 D(15,2,13,14) -155.6558 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -175.2508 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 62.5497 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -52.74 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) -51.8001 -DE/DX = 0.0 ! ! D29 D(11,3,4,7) -173.9995 -DE/DX = 0.0 ! ! D30 D(11,3,4,8) 70.7107 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) 69.7066 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) -52.4928 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) -167.7826 -DE/DX = 0.0 ! ! D34 D(4,3,11,12) -109.9751 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) 59.7622 -DE/DX = 0.0 ! ! D36 D(9,3,11,12) -0.6434 -DE/DX = 0.0 ! ! D37 D(9,3,11,13) 169.0939 -DE/DX = 0.0 ! ! D38 D(16,3,11,12) 155.6432 -DE/DX = 0.0 ! ! D39 D(16,3,11,13) -34.6195 -DE/DX = 0.0 ! ! D40 D(3,11,13,2) -0.0101 -DE/DX = 0.0 ! ! D41 D(3,11,13,14) -169.8652 -DE/DX = 0.0 ! ! D42 D(12,11,13,2) 169.8522 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) -0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741391 1.621609 -0.442651 2 6 0 1.407969 -0.166939 0.478193 3 6 0 -1.419246 -0.081905 0.470398 4 6 0 -0.640976 1.663464 -0.445719 5 1 0 1.307996 2.214383 0.290862 6 1 0 1.286016 1.369833 -1.364173 7 1 0 -1.173784 2.289254 0.285696 8 1 0 -1.195727 1.445491 -1.369798 9 1 0 -2.499284 0.049658 0.316306 10 1 0 2.494849 -0.100760 0.330288 11 6 0 -0.730226 -1.039336 -0.249394 12 1 0 -1.271528 -1.674820 -0.968567 13 6 0 0.666602 -1.081422 -0.245470 14 1 0 1.172734 -1.748484 -0.961649 15 1 0 1.049865 0.222270 1.443575 16 1 0 -1.043895 0.285000 1.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119242 0.000000 3 C 2.898960 2.828504 0.000000 4 C 1.383004 2.898649 2.119265 0.000000 5 H 1.100210 2.390770 3.569736 2.155123 0.000000 6 H 1.099641 2.402260 3.576539 2.154779 1.858195 7 H 2.155026 3.568668 2.390975 1.100211 2.482914 8 H 2.154773 3.576903 2.401920 1.099629 3.101228 9 H 3.680900 3.916599 1.098879 2.576501 4.379733 10 H 2.576549 1.098892 3.916647 3.680771 2.601934 11 C 3.046906 2.421226 1.381855 2.711390 3.877230 12 H 3.898061 3.398018 2.151702 3.437311 4.833840 13 C 2.711246 1.381880 2.421211 3.047008 3.400201 14 H 3.436997 2.151689 3.398030 3.898348 4.158292 15 H 2.368788 1.100766 2.671348 2.916404 2.316008 16 H 2.917267 2.671522 1.100759 2.368697 3.251112 6 7 8 9 10 6 H 0.000000 7 H 3.101293 0.000000 8 H 2.482902 1.858247 0.000000 9 H 4.346880 2.602630 2.547657 0.000000 10 H 2.548553 4.378701 4.347590 4.996417 0.000000 11 C 3.333475 3.400379 2.765205 2.153019 3.408528 12 H 3.995929 4.158920 3.146914 2.476309 4.283724 13 C 2.764746 3.876934 3.334317 3.408485 2.153064 14 H 3.146229 4.833772 3.997207 4.283714 2.476305 15 H 3.042387 3.249264 3.801844 3.727866 1.852494 16 H 3.802270 2.315513 3.041917 1.852467 3.728062 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397467 2.152055 0.000000 14 H 2.152082 2.445382 1.101841 0.000000 15 H 2.761615 3.847889 2.167805 3.111924 0.000000 16 H 2.167809 3.111921 2.761671 3.847934 2.094707 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 -1.456203 0.691001 -0.252388 2 6 0 0.383097 1.414306 0.512460 3 6 0 0.384345 -1.414197 0.512134 4 6 0 -1.455805 -0.692003 -0.251782 5 1 0 -2.001342 1.241218 0.528987 6 1 0 -1.300728 1.240584 -1.192066 7 1 0 -2.000329 -1.241696 0.530392 8 1 0 -1.300538 -1.242318 -1.191053 9 1 0 0.273265 -2.498156 0.369900 10 1 0 0.271286 2.498261 0.370669 11 6 0 1.255352 -0.698215 -0.286765 12 1 0 1.843474 -1.221800 -1.057498 13 6 0 1.254815 0.699252 -0.286538 14 1 0 1.842558 1.223582 -1.057051 15 1 0 0.088781 1.047080 1.507552 16 1 0 0.089961 -1.047627 1.507440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763251 3.8583265 2.4541198 ********************************************************************** 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 -- -1.36475 -1.17077 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895362 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895387 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891984 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165119 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878539 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 C 4.165117 0.000000 0.000000 0.000000 14 H 0.000000 0.878541 0.000000 0.000000 15 H 0.000000 0.000000 0.890078 0.000000 16 H 0.000000 0.000000 0.000000 0.890070 Mulliken charges: 1 1 C -0.212123 2 C -0.169142 3 C -0.169137 4 C -0.212156 5 H 0.104638 6 H 0.107996 7 H 0.104613 8 H 0.108016 9 H 0.102377 10 H 0.102382 11 C -0.165119 12 H 0.121461 13 C -0.165117 14 H 0.121459 15 H 0.109922 16 H 0.109930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000512 2 C 0.043163 3 C 0.043170 4 C 0.000473 11 C -0.043658 13 C -0.043659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1265 Tot= 0.5606 N-N= 1.421991234302D+02 E-N=-2.403660657776D+02 KE=-2.140082303295D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C6H10|YC8512|28-Jan-2016|0 ||# opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity||Title Card Re quired||0,1|C,0.7413913856,1.6216094276,-0.4426510597|C,1.407969102,-0 .1669393883,0.4781931021|C,-1.4192455998,-0.0819045433,0.4703981875|C, -0.640976134,1.6634639987,-0.4457185726|H,1.3079964024,2.2143828548,0. 2908617736|H,1.286015588,1.3698332156,-1.3641728784|H,-1.1737835367,2. 2892544063,0.2856964782|H,-1.1957268064,1.4454906533,-1.3697979175|H,- 2.4992838368,0.0496578866,0.3163064592|H,2.4948491944,-0.1007598997,0. 3302883777|C,-0.7302259174,-1.0393358718,-0.2493943474|H,-1.271528225, -1.6748199738,-0.9685671879|C,0.6666020033,-1.0814221264,-0.2454702539 |H,1.1727343663,-1.7484839339,-0.9616491099|H,1.0498648387,0.222270088 5,1.4435749799|H,-1.0438953846,0.2850003758,1.437953279||Version=EM64W -G09RevD.01|State=1-A|HF=0.1116547|RMSD=7.632e-009|RMSF=1.966e-005|Dip ole=0.0065539,0.2182108,0.0312753|PG=C01 [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 13:28:31 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7413913856,1.6216094276,-0.4426510597 C,0,1.407969102,-0.1669393883,0.4781931021 C,0,-1.4192455998,-0.0819045433,0.4703981875 C,0,-0.640976134,1.6634639987,-0.4457185726 H,0,1.3079964024,2.2143828548,0.2908617736 H,0,1.286015588,1.3698332156,-1.3641728784 H,0,-1.1737835367,2.2892544063,0.2856964782 H,0,-1.1957268064,1.4454906533,-1.3697979175 H,0,-2.4992838368,0.0496578866,0.3163064592 H,0,2.4948491944,-0.1007598997,0.3302883777 C,0,-0.7302259174,-1.0393358718,-0.2493943474 H,0,-1.271528225,-1.6748199738,-0.9685671879 C,0,0.6666020033,-1.0814221264,-0.2454702539 H,0,1.1727343663,-1.7484839339,-0.9616491099 H,0,1.0498648387,0.2222700885,1.4435749799 H,0,-1.0438953846,0.2850003758,1.437953279 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.383 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9315 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.1737 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.8662 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 119.9956 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 120.0078 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.2777 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 101.6415 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 99.3352 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 88.8736 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 119.9998 calculate D2E/DX2 analytically ! ! A11 A(10,2,15) 114.7408 calculate D2E/DX2 analytically ! ! A12 A(13,2,15) 121.2469 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 101.6376 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 99.3427 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 88.8673 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.9987 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 114.7397 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 121.25 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.949 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 119.9863 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.0081 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 90.1844 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 90.8452 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.2837 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 119.6455 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 121.1844 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 118.3925 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 121.1839 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 119.6423 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 118.3951 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 175.3285 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 51.8779 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -69.6262 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -62.4707 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 174.0787 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 52.5746 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 52.8131 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -70.6375 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) 167.8585 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0463 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 102.275 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -103.2107 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -102.347 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0256 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.4886 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 103.1325 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.5461 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0319 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -59.7702 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 109.9603 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) -169.1021 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) 0.6285 calculate D2E/DX2 analytically ! ! D23 D(15,2,13,11) 34.6137 calculate D2E/DX2 analytically ! ! D24 D(15,2,13,14) -155.6558 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -175.2508 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 62.5497 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -52.74 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) -51.8001 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,7) -173.9995 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,8) 70.7107 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) 69.7066 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) -52.4928 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) -167.7826 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,12) -109.9751 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,13) 59.7622 calculate D2E/DX2 analytically ! ! D36 D(9,3,11,12) -0.6434 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,13) 169.0939 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,12) 155.6432 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,13) -34.6195 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,2) -0.0101 calculate D2E/DX2 analytically ! ! D41 D(3,11,13,14) -169.8652 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,2) 169.8522 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) -0.0029 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 0.741391 1.621609 -0.442651 2 6 0 1.407969 -0.166939 0.478193 3 6 0 -1.419246 -0.081905 0.470398 4 6 0 -0.640976 1.663464 -0.445719 5 1 0 1.307996 2.214383 0.290862 6 1 0 1.286016 1.369833 -1.364173 7 1 0 -1.173784 2.289254 0.285696 8 1 0 -1.195727 1.445491 -1.369798 9 1 0 -2.499284 0.049658 0.316306 10 1 0 2.494849 -0.100760 0.330288 11 6 0 -0.730226 -1.039336 -0.249394 12 1 0 -1.271528 -1.674820 -0.968567 13 6 0 0.666602 -1.081422 -0.245470 14 1 0 1.172734 -1.748484 -0.961649 15 1 0 1.049865 0.222270 1.443575 16 1 0 -1.043895 0.285000 1.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119242 0.000000 3 C 2.898960 2.828504 0.000000 4 C 1.383004 2.898649 2.119265 0.000000 5 H 1.100210 2.390770 3.569736 2.155123 0.000000 6 H 1.099641 2.402260 3.576539 2.154779 1.858195 7 H 2.155026 3.568668 2.390975 1.100211 2.482914 8 H 2.154773 3.576903 2.401920 1.099629 3.101228 9 H 3.680900 3.916599 1.098879 2.576501 4.379733 10 H 2.576549 1.098892 3.916647 3.680771 2.601934 11 C 3.046906 2.421226 1.381855 2.711390 3.877230 12 H 3.898061 3.398018 2.151702 3.437311 4.833840 13 C 2.711246 1.381880 2.421211 3.047008 3.400201 14 H 3.436997 2.151689 3.398030 3.898348 4.158292 15 H 2.368788 1.100766 2.671348 2.916404 2.316008 16 H 2.917267 2.671522 1.100759 2.368697 3.251112 6 7 8 9 10 6 H 0.000000 7 H 3.101293 0.000000 8 H 2.482902 1.858247 0.000000 9 H 4.346880 2.602630 2.547657 0.000000 10 H 2.548553 4.378701 4.347590 4.996417 0.000000 11 C 3.333475 3.400379 2.765205 2.153019 3.408528 12 H 3.995929 4.158920 3.146914 2.476309 4.283724 13 C 2.764746 3.876934 3.334317 3.408485 2.153064 14 H 3.146229 4.833772 3.997207 4.283714 2.476305 15 H 3.042387 3.249264 3.801844 3.727866 1.852494 16 H 3.802270 2.315513 3.041917 1.852467 3.728062 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397467 2.152055 0.000000 14 H 2.152082 2.445382 1.101841 0.000000 15 H 2.761615 3.847889 2.167805 3.111924 0.000000 16 H 2.167809 3.111921 2.761671 3.847934 2.094707 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 -1.456203 0.691001 -0.252388 2 6 0 0.383097 1.414306 0.512460 3 6 0 0.384345 -1.414197 0.512134 4 6 0 -1.455805 -0.692003 -0.251782 5 1 0 -2.001342 1.241218 0.528987 6 1 0 -1.300728 1.240584 -1.192066 7 1 0 -2.000329 -1.241696 0.530392 8 1 0 -1.300538 -1.242318 -1.191053 9 1 0 0.273265 -2.498156 0.369900 10 1 0 0.271286 2.498261 0.370669 11 6 0 1.255352 -0.698215 -0.286765 12 1 0 1.843474 -1.221800 -1.057498 13 6 0 1.254815 0.699252 -0.286538 14 1 0 1.842558 1.223582 -1.057051 15 1 0 0.088781 1.047080 1.507552 16 1 0 0.089961 -1.047627 1.507440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763251 3.8583265 2.4541198 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 142.1991234302 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\yc8512\Desktop\TS AM1.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) = 0.111654668170 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.96D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=2.77D-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 -- -1.36475 -1.17077 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895362 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895387 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891984 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165119 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878539 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 C 4.165117 0.000000 0.000000 0.000000 14 H 0.000000 0.878541 0.000000 0.000000 15 H 0.000000 0.000000 0.890078 0.000000 16 H 0.000000 0.000000 0.000000 0.890070 Mulliken charges: 1 1 C -0.212123 2 C -0.169142 3 C -0.169136 4 C -0.212156 5 H 0.104638 6 H 0.107996 7 H 0.104613 8 H 0.108016 9 H 0.102377 10 H 0.102382 11 C -0.165119 12 H 0.121461 13 C -0.165117 14 H 0.121459 15 H 0.109922 16 H 0.109930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000512 2 C 0.043163 3 C 0.043170 4 C 0.000473 11 C -0.043658 13 C -0.043659 APT charges: 1 1 C -0.129046 2 C -0.032791 3 C -0.032803 4 C -0.129119 5 H 0.064656 6 H 0.052411 7 H 0.064600 8 H 0.052447 9 H 0.067318 10 H 0.067326 11 C -0.168929 12 H 0.101525 13 C -0.168946 14 H 0.101528 15 H 0.044882 16 H 0.044903 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011979 2 C 0.079417 3 C 0.079418 4 C -0.012072 11 C -0.067404 13 C -0.067418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1265 Tot= 0.5606 N-N= 1.421991234302D+02 E-N=-2.403660657792D+02 KE=-2.140082303254D+01 Exact polarizability: 66.767 -0.004 74.363 -8.391 -0.003 41.027 Approx polarizability: 55.353 -0.003 63.271 -7.299 -0.004 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.3495 -0.0559 -0.0159 -0.0032 2.5424 3.3085 Low frequencies --- 4.6030 147.4873 246.6055 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3287834 1.4042764 1.2372823 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.3495 147.4872 246.6055 Red. masses -- 6.2255 1.9527 4.8559 Frc consts -- 3.3547 0.0250 0.1740 IR Inten -- 5.6279 0.2693 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 4 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 5 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 6 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.20 0.27 0.02 7 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 8 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 9 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 10 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 11 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 12 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 13 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 14 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3974 389.6219 422.1482 Red. masses -- 2.8225 2.8255 2.0643 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4649 0.0432 2.4960 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.07 0.09 0.00 0.02 0.12 -0.02 0.02 2 6 0.03 -0.03 0.16 0.01 0.24 -0.05 0.04 0.00 0.05 3 6 0.03 0.03 0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 4 6 0.13 0.00 -0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 5 1 0.03 0.01 -0.14 0.07 -0.01 0.01 0.17 0.04 0.02 6 1 0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 7 1 0.03 -0.01 -0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 8 1 0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 9 1 0.05 0.01 0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 10 1 0.05 -0.01 0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 11 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 0.11 0.03 0.12 12 1 -0.38 -0.02 -0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 13 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 14 1 -0.38 0.02 -0.23 -0.11 -0.12 -0.04 -0.39 0.00 -0.35 15 1 0.12 -0.12 0.14 -0.01 0.47 0.02 0.28 -0.02 0.12 16 1 0.12 0.12 0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 506.0639 629.6247 685.4686 Red. masses -- 3.5560 2.0821 1.0990 Frc consts -- 0.5366 0.4863 0.3042 IR Inten -- 0.8488 0.5528 1.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 2 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 3 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 4 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 5 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 6 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 7 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 8 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 9 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 10 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 11 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 12 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 13 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 14 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 15 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4765 816.7461 876.3354 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2650 0.3667 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 2 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 5 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 6 1 -0.01 0.01 0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 7 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 8 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 10 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 11 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 12 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 13 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 14 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 15 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 16 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.03 0.01 0.01 13 14 15 A A A Frequencies -- 916.1609 923.2129 938.4488 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2483 29.2607 0.9501 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 2 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 5 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 6 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 7 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 8 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 9 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 10 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 11 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 12 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 13 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 14 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 15 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.03 16 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.05 0.00 0.02 16 17 18 A A A Frequencies -- 984.3521 992.4975 1046.3664 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6423 2.4794 1.3742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 2 6 0.02 0.01 0.02 0.01 -0.09 0.04 -0.03 0.00 -0.01 3 6 -0.02 0.01 -0.02 0.01 0.09 0.04 0.03 0.00 0.01 4 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 5 1 0.01 0.02 0.00 0.12 0.03 0.05 -0.32 -0.07 -0.17 6 1 0.04 0.00 0.00 0.07 0.01 0.03 -0.26 -0.12 -0.11 7 1 -0.01 0.02 0.00 0.12 -0.03 0.06 0.32 -0.06 0.17 8 1 -0.04 0.00 0.00 0.07 -0.01 0.03 0.26 -0.12 0.11 9 1 0.15 -0.02 0.06 0.26 0.11 -0.42 -0.27 0.06 -0.16 10 1 -0.15 -0.02 -0.06 0.26 -0.11 -0.42 0.27 0.06 0.16 11 6 0.11 -0.02 0.08 -0.03 0.03 -0.02 -0.01 0.00 0.00 12 1 -0.49 0.05 -0.42 0.02 -0.13 0.12 -0.04 -0.02 -0.01 13 6 -0.11 -0.02 -0.08 -0.03 -0.03 -0.02 0.01 0.00 0.00 14 1 0.49 0.05 0.42 0.02 0.13 0.12 0.04 -0.02 0.01 15 1 0.17 0.02 0.07 -0.29 0.29 0.06 0.36 0.10 0.15 16 1 -0.17 0.02 -0.07 -0.29 -0.29 0.06 -0.36 0.10 -0.15 19 20 21 A A A Frequencies -- 1088.4979 1100.6141 1101.1019 Red. masses -- 1.5752 1.2071 1.3599 Frc consts -- 1.0996 0.8615 0.9714 IR Inten -- 0.1025 35.2215 0.0667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 2 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 3 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 4 6 0.04 -0.01 0.01 0.05 0.00 0.02 -0.08 0.01 -0.02 5 1 0.12 0.04 0.06 -0.30 -0.09 -0.15 -0.28 -0.10 -0.14 6 1 0.20 0.01 0.04 -0.34 -0.11 -0.11 -0.31 -0.04 -0.08 7 1 -0.12 0.04 -0.06 -0.32 0.09 -0.16 0.27 -0.10 0.13 8 1 -0.20 0.01 -0.04 -0.36 0.11 -0.11 0.29 -0.04 0.07 9 1 0.21 0.11 -0.36 -0.27 0.04 -0.12 0.38 0.00 -0.02 10 1 -0.21 0.11 0.36 -0.26 -0.04 -0.12 -0.39 0.00 0.01 11 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 12 1 0.01 -0.21 0.02 0.01 -0.04 0.01 0.00 -0.14 0.04 13 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 14 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 15 1 0.37 -0.22 -0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 16 1 -0.37 -0.22 0.02 -0.34 0.06 -0.11 0.23 -0.18 0.14 22 23 24 A A A Frequencies -- 1170.6380 1208.3186 1268.0133 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 6 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 7 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 8 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 9 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 10 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 12 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 13 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 14 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 15 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6450 1370.8485 1393.0734 Red. masses -- 1.1965 1.2492 1.1026 Frc consts -- 1.2917 1.3831 1.2608 IR Inten -- 0.0215 0.4083 0.7312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 2 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 3 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 4 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 5 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 6 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.10 7 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.17 0.12 8 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.16 -0.10 9 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 10 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 11 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 12 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 13 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 14 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5928 1484.0817 1540.4345 Red. masses -- 1.1157 1.8381 3.7930 Frc consts -- 1.2803 2.3853 5.3030 IR Inten -- 0.2929 0.9711 3.6794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 2 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.03 0.01 3 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.03 0.01 4 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 5 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 6 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 7 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 8 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 9 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 10 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 11 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 12 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 13 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 14 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 15 1 -0.08 0.18 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 16 1 0.08 0.18 -0.04 -0.02 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.6999 1720.3545 3144.6932 Red. masses -- 6.6521 8.8677 1.0978 Frc consts -- 11.1900 15.4630 6.3965 IR Inten -- 3.8885 0.0618 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 2 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 3 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 4 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 5 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 6 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 7 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.24 0.26 -0.34 8 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 9 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 10 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.09 -0.01 11 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 12 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 13 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 14 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 15 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 16 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.2021 3150.6721 3174.2303 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3834 6.5814 IR Inten -- 3.0251 0.7788 7.6324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 2 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 3 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 5 1 0.02 -0.02 -0.03 -0.08 0.09 0.11 0.28 -0.30 -0.40 6 1 0.00 0.01 -0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 7 1 0.03 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 8 1 0.00 -0.02 -0.03 0.02 -0.08 -0.12 0.05 -0.22 -0.33 9 1 0.04 0.30 0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 10 1 0.04 -0.31 0.02 0.04 -0.27 0.02 -0.01 0.05 -0.01 11 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 12 1 0.14 -0.12 -0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 13 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 14 1 0.14 0.13 -0.18 0.18 0.17 -0.24 -0.03 -0.03 0.04 15 1 -0.16 -0.18 0.53 -0.13 -0.15 0.45 0.00 0.00 -0.02 16 1 -0.16 0.18 0.52 0.14 -0.16 -0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6007 3183.4669 3187.2270 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4430 6.4835 6.2883 IR Inten -- 12.3889 42.2181 18.2805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 2 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 5 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 6 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 7 1 -0.01 -0.01 0.01 0.05 0.05 -0.07 -0.19 -0.18 0.29 8 1 0.00 0.02 0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 9 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 10 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 11 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 12 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 13 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 14 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 15 1 0.08 0.08 -0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 16 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9132 3197.8769 3198.5703 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3560 6.3321 IR Inten -- 2.1273 4.4735 40.7099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 2 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 4 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 5 1 0.14 -0.14 -0.21 0.05 -0.05 -0.07 -0.18 0.18 0.27 6 1 -0.05 -0.16 0.29 -0.01 -0.04 0.07 0.06 0.19 -0.34 7 1 -0.14 -0.14 0.21 0.03 0.03 -0.04 0.19 0.18 -0.27 8 1 0.05 -0.17 -0.29 -0.01 0.02 0.03 -0.06 0.19 0.34 9 1 0.05 0.45 0.06 0.06 0.60 0.09 0.04 0.39 0.06 10 1 -0.05 0.47 -0.07 0.07 -0.61 0.09 -0.04 0.34 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 15 1 -0.08 -0.11 0.26 0.09 0.13 -0.29 -0.06 -0.08 0.20 16 1 0.07 -0.10 -0.25 0.08 -0.12 -0.29 0.07 -0.09 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38737 467.75232 735.39246 X 0.99964 -0.00015 -0.02693 Y 0.00015 1.00000 -0.00002 Z 0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37633 3.85833 2.45412 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.6 (Joules/Mol) 88.86844 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.20 354.81 391.92 560.58 607.38 (Kelvin) 728.11 905.89 986.24 1049.55 1175.11 1260.85 1318.15 1328.30 1350.22 1416.26 1427.98 1505.49 1566.10 1583.54 1584.24 1684.28 1738.50 1824.39 1947.59 1972.34 2004.32 2007.94 2135.26 2216.34 2431.10 2475.20 4524.51 4530.99 4533.11 4567.00 4567.54 4580.29 4585.70 4598.20 4601.03 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.885 76.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.986 Vibration 1 0.617 1.905 2.704 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207634D-51 -51.682702 -119.003819 Total V=0 0.287238D+14 13.458242 30.988747 Vib (Bot) 0.526907D-64 -64.278266 -148.006177 Vib (Bot) 1 0.137581D+01 0.138560 0.319045 Vib (Bot) 2 0.792699D+00 -0.100892 -0.232312 Vib (Bot) 3 0.708614D+00 -0.149590 -0.344445 Vib (Bot) 4 0.460908D+00 -0.336386 -0.774558 Vib (Bot) 5 0.415259D+00 -0.381681 -0.878853 Vib (Bot) 6 0.323016D+00 -0.490777 -1.130055 Vib (V=0) 0.728916D+01 0.862678 1.986389 Vib (V=0) 1 0.196385D+01 0.293109 0.674908 Vib (V=0) 2 0.143721D+01 0.157522 0.362707 Vib (V=0) 3 0.136726D+01 0.135850 0.312806 Vib (V=0) 4 0.118003D+01 0.071892 0.165537 Vib (V=0) 5 0.114995D+01 0.060680 0.139722 Vib (V=0) 6 0.109526D+01 0.039519 0.090995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129767 11.811724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083876 -0.000028663 0.000005668 2 6 -0.000004069 0.000004676 -0.000006575 3 6 -0.000003003 0.000021752 0.000003767 4 6 0.000094767 -0.000007225 0.000002655 5 1 -0.000007789 0.000001350 0.000003930 6 1 -0.000005683 0.000007603 0.000001063 7 1 -0.000002689 0.000003204 -0.000004555 8 1 0.000000770 0.000003860 -0.000002919 9 1 -0.000006924 0.000000110 -0.000002488 10 1 -0.000005050 0.000000505 -0.000004583 11 6 0.000010142 -0.000008856 -0.000005256 12 1 -0.000001329 -0.000001380 0.000002051 13 6 0.000011749 0.000015006 -0.000000507 14 1 -0.000002456 -0.000005471 0.000002441 15 1 -0.000001331 -0.000002035 0.000000548 16 1 0.000006773 -0.000004437 0.000004758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094767 RMS 0.000019662 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092457 RMS 0.000010853 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 --- -0.09596 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06759 0.08097 0.10014 0.11567 Eigenvalues --- 0.11661 0.13406 0.15901 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36920 0.37148 0.37438 0.46853 0.60895 Eigenvalues --- 0.61214 0.72704 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 R2 1 -0.57803 -0.57797 -0.17512 0.17494 0.15647 D39 D23 D38 D24 R15 1 -0.15251 0.15246 -0.14059 0.14054 -0.13472 Angle between quadratic step and forces= 82.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038609 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00479 -0.00001 0.00000 0.00004 0.00004 4.00483 R2 2.61350 -0.00009 0.00000 -0.00017 -0.00017 2.61333 R3 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R4 2.07802 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R5 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R6 2.61137 -0.00002 0.00000 -0.00004 -0.00004 2.61134 R7 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R8 4.00483 -0.00001 0.00000 0.00000 0.00000 4.00483 R9 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R10 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R11 2.08013 0.00001 0.00000 0.00001 0.00001 2.08015 R12 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R13 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.64083 -0.00001 0.00000 0.00002 0.00002 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A1 1.91867 0.00002 0.00000 0.00018 0.00018 1.91884 A2 1.57383 0.00000 0.00000 0.00005 0.00005 1.57387 A3 1.58591 0.00000 0.00000 -0.00014 -0.00014 1.58578 A4 2.09432 -0.00001 0.00000 -0.00008 -0.00008 2.09424 A5 2.09453 0.00000 0.00000 0.00002 0.00002 2.09455 A6 2.01198 0.00000 0.00000 0.00002 0.00002 2.01199 A7 1.77398 0.00000 0.00000 -0.00006 -0.00006 1.77392 A8 1.73373 0.00000 0.00000 0.00007 0.00007 1.73379 A9 1.55114 0.00000 0.00000 -0.00006 -0.00006 1.55107 A10 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A11 2.00260 0.00000 0.00000 0.00004 0.00004 2.00265 A12 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A13 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A14 1.73386 0.00000 0.00000 -0.00006 -0.00006 1.73379 A15 1.55103 0.00000 0.00000 0.00005 0.00005 1.55107 A16 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A17 2.00259 0.00000 0.00000 0.00006 0.00006 2.00265 A18 2.11621 0.00000 0.00000 -0.00006 -0.00006 2.11615 A19 1.91897 0.00000 0.00000 -0.00013 -0.00013 1.91884 A20 2.09416 0.00000 0.00000 0.00008 0.00008 2.09424 A21 2.09454 0.00000 0.00000 0.00002 0.00002 2.09455 A22 1.57402 0.00000 0.00000 -0.00014 -0.00014 1.57387 A23 1.58555 0.00001 0.00000 0.00023 0.00023 1.58578 A24 2.01208 0.00000 0.00000 -0.00009 -0.00009 2.01199 A25 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A26 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A27 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A28 2.11506 -0.00001 0.00000 0.00001 0.00001 2.11507 A29 2.08815 0.00001 0.00000 0.00005 0.00005 2.08820 A30 2.06638 0.00000 0.00000 -0.00004 -0.00004 2.06635 D1 3.06006 0.00000 0.00000 -0.00070 -0.00070 3.05936 D2 0.90544 0.00001 0.00000 -0.00069 -0.00069 0.90475 D3 -1.21521 0.00000 0.00000 -0.00068 -0.00068 -1.21588 D4 -1.09032 0.00000 0.00000 -0.00073 -0.00073 -1.09105 D5 3.03825 0.00000 0.00000 -0.00072 -0.00072 3.03753 D6 0.91760 0.00000 0.00000 -0.00070 -0.00070 0.91690 D7 0.92176 0.00000 0.00000 -0.00071 -0.00071 0.92105 D8 -1.23286 0.00000 0.00000 -0.00070 -0.00070 -1.23356 D9 2.92968 0.00000 0.00000 -0.00069 -0.00069 2.92900 D10 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D11 1.78504 0.00000 0.00000 0.00058 0.00058 1.78562 D12 -1.80137 0.00000 0.00000 0.00060 0.00060 -1.80077 D13 -1.78629 0.00000 0.00000 0.00067 0.00067 -1.78562 D14 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D15 2.69633 -0.00001 0.00000 0.00046 0.00046 2.69679 D16 1.80000 0.00001 0.00000 0.00077 0.00077 1.80077 D17 -2.69734 0.00001 0.00000 0.00054 0.00054 -2.69679 D18 -0.00056 0.00000 0.00000 0.00056 0.00056 0.00000 D19 -1.04319 0.00001 0.00000 0.00010 0.00010 -1.04308 D20 1.91917 0.00001 0.00000 0.00023 0.00023 1.91940 D21 -2.95139 0.00001 0.00000 0.00013 0.00013 -2.95126 D22 0.01097 0.00000 0.00000 0.00026 0.00026 0.01123 D23 0.60412 0.00000 0.00000 0.00007 0.00007 0.60419 D24 -2.71671 0.00000 0.00000 0.00019 0.00019 -2.71651 D25 -3.05870 0.00000 0.00000 -0.00065 -0.00065 -3.05936 D26 1.09170 0.00000 0.00000 -0.00065 -0.00065 1.09105 D27 -0.92049 0.00000 0.00000 -0.00057 -0.00057 -0.92105 D28 -0.90408 0.00000 0.00000 -0.00066 -0.00066 -0.90475 D29 -3.03686 0.00000 0.00000 -0.00066 -0.00066 -3.03753 D30 1.23414 0.00000 0.00000 -0.00058 -0.00058 1.23356 D31 1.21661 0.00000 0.00000 -0.00073 -0.00073 1.21588 D32 -0.91617 0.00000 0.00000 -0.00072 -0.00072 -0.91690 D33 -2.92836 0.00000 0.00000 -0.00064 -0.00064 -2.92900 D34 -1.91943 0.00000 0.00000 0.00003 0.00003 -1.91940 D35 1.04305 -0.00001 0.00000 0.00004 0.00004 1.04308 D36 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D37 2.95124 0.00000 0.00000 0.00001 0.00001 2.95126 D38 2.71649 0.00000 0.00000 0.00003 0.00003 2.71651 D39 -0.60423 0.00000 0.00000 0.00004 0.00004 -0.60419 D40 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D41 -2.96471 0.00000 0.00000 0.00004 0.00004 -2.96467 D42 2.96448 0.00000 0.00000 0.00018 0.00018 2.96467 D43 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001382 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.328586D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1192 -DE/DX = 0.0 ! ! R2 R(1,4) 1.383 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3819 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3819 -DE/DX = 0.0 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3975 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9315 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.1737 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.8662 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9956 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.0078 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2777 -DE/DX = 0.0 ! ! A7 A(1,2,10) 101.6415 -DE/DX = 0.0 ! ! A8 A(1,2,13) 99.3352 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8736 -DE/DX = 0.0 ! ! A10 A(10,2,13) 119.9998 -DE/DX = 0.0 ! ! A11 A(10,2,15) 114.7408 -DE/DX = 0.0 ! ! A12 A(13,2,15) 121.2469 -DE/DX = 0.0 ! ! A13 A(4,3,9) 101.6376 -DE/DX = 0.0 ! ! A14 A(4,3,11) 99.3427 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8673 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.9987 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.7397 -DE/DX = 0.0 ! ! A18 A(11,3,16) 121.25 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.949 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9863 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.0081 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.1844 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.8452 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2837 -DE/DX = 0.0 ! ! A25 A(3,11,12) 119.6455 -DE/DX = 0.0 ! ! A26 A(3,11,13) 121.1844 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.3925 -DE/DX = 0.0 ! ! A28 A(2,13,11) 121.1839 -DE/DX = 0.0 ! ! A29 A(2,13,14) 119.6423 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.3951 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.3285 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 51.8779 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -69.6262 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -62.4707 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 174.0787 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 52.5746 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 52.8131 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -70.6375 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) 167.8585 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0463 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 102.275 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -103.2107 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -102.347 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0256 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.4886 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 103.1325 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.5461 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0319 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -59.7702 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 109.9603 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) -169.1021 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) 0.6285 -DE/DX = 0.0 ! ! D23 D(15,2,13,11) 34.6137 -DE/DX = 0.0 ! ! D24 D(15,2,13,14) -155.6558 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -175.2508 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 62.5497 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -52.74 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) -51.8001 -DE/DX = 0.0 ! ! D29 D(11,3,4,7) -173.9995 -DE/DX = 0.0 ! ! D30 D(11,3,4,8) 70.7107 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) 69.7066 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) -52.4928 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) -167.7826 -DE/DX = 0.0 ! ! D34 D(4,3,11,12) -109.9751 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) 59.7622 -DE/DX = 0.0 ! ! D36 D(9,3,11,12) -0.6434 -DE/DX = 0.0 ! ! D37 D(9,3,11,13) 169.0939 -DE/DX = 0.0 ! ! D38 D(16,3,11,12) 155.6432 -DE/DX = 0.0 ! ! D39 D(16,3,11,13) -34.6195 -DE/DX = 0.0 ! ! D40 D(3,11,13,2) -0.0101 -DE/DX = 0.0 ! ! D41 D(3,11,13,14) -169.8652 -DE/DX = 0.0 ! ! D42 D(12,11,13,2) 169.8522 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) -0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C6H10|YC8512|28-Jan-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,0.7413913856,1.6216094276,-0.4426510597|C,1.407 969102,-0.1669393883,0.4781931021|C,-1.4192455998,-0.0819045433,0.4703 981875|C,-0.640976134,1.6634639987,-0.4457185726|H,1.3079964024,2.2143 828548,0.2908617736|H,1.286015588,1.3698332156,-1.3641728784|H,-1.1737 835367,2.2892544063,0.2856964782|H,-1.1957268064,1.4454906533,-1.36979 79175|H,-2.4992838368,0.0496578866,0.3163064592|H,2.4948491944,-0.1007 598997,0.3302883777|C,-0.7302259174,-1.0393358718,-0.2493943474|H,-1.2 71528225,-1.6748199738,-0.9685671879|C,0.6666020033,-1.0814221264,-0.2 454702539|H,1.1727343663,-1.7484839339,-0.9616491099|H,1.0498648387,0. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 13:28:36 2016.