Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10560. 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 31-Oct-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTO PTfreq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.48379 0.23335 0.37131 H 1.49266 0.24615 1.48207 H 2.54377 0.26579 0.05739 C 0.84617 1.30063 -0.16976 H 1.44235 2.14152 -0.5062 C -0.84383 1.30208 -0.16997 H -1.43846 2.144 -0.50658 C -1.49808 0.26576 0.3822 H -2.55787 0.29998 0.06783 H -1.50741 0.27892 1.49297 C 0.7002 -1.355 -0.22873 H 1.07154 -2.19422 0.38811 H 1.05455 -1.55477 -1.25895 C -0.64624 -1.47269 0.50777 H -0.82992 -2.0234 -0.43552 H -1.14224 -2.05916 1.3032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 estimate D2E/DX2 ! ! R2 R(1,3) 1.106 estimate D2E/DX2 ! ! R3 R(1,4) 1.3559 estimate D2E/DX2 ! ! R4 R(1,11) 1.87 estimate D2E/DX2 ! ! R5 R(4,5) 1.0843 estimate D2E/DX2 ! ! R6 R(4,6) 1.69 estimate D2E/DX2 ! ! R7 R(6,7) 1.0843 estimate D2E/DX2 ! ! R8 R(6,8) 1.3442 estimate D2E/DX2 ! ! R9 R(8,9) 1.106 estimate D2E/DX2 ! ! R10 R(8,10) 1.1109 estimate D2E/DX2 ! ! R11 R(8,14) 1.94 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1076 estimate D2E/DX2 ! ! R14 R(11,14) 1.5392 estimate D2E/DX2 ! ! R15 R(14,15) 1.1076 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0115 estimate D2E/DX2 ! ! A2 A(2,1,4) 113.1843 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5105 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3217 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.5997 estimate D2E/DX2 ! ! A6 A(4,1,11) 110.0898 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.4052 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.0986 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.3065 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.3055 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.0786 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.3362 estimate D2E/DX2 ! ! A13 A(6,8,9) 109.0129 estimate D2E/DX2 ! ! A14 A(6,8,10) 113.9347 estimate D2E/DX2 ! ! A15 A(6,8,14) 120.2466 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0104 estimate D2E/DX2 ! ! A17 A(9,8,14) 117.8324 estimate D2E/DX2 ! ! A18 A(10,8,14) 87.11 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.9614 estimate D2E/DX2 ! ! A20 A(1,11,13) 108.5175 estimate D2E/DX2 ! ! A21 A(1,11,14) 106.1385 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9347 estimate D2E/DX2 ! ! A23 A(12,11,14) 88.2127 estimate D2E/DX2 ! ! A24 A(13,11,14) 135.3255 estimate D2E/DX2 ! ! A25 A(8,14,11) 106.5359 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.5185 estimate D2E/DX2 ! ! A27 A(8,14,16) 108.9584 estimate D2E/DX2 ! ! A28 A(11,14,15) 77.0315 estimate D2E/DX2 ! ! A29 A(11,14,16) 141.0 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9339 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 97.7932 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -77.3687 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -19.4587 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 165.3793 estimate D2E/DX2 ! ! D5 D(11,1,4,5) -139.2846 estimate D2E/DX2 ! ! D6 D(11,1,4,6) 45.5535 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -42.2126 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -157.1241 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 51.5191 estimate D2E/DX2 ! ! D10 D(3,1,11,12) 73.6871 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -41.2243 estimate D2E/DX2 ! ! D12 D(3,1,11,14) 167.4189 estimate D2E/DX2 ! ! D13 D(4,1,11,12) -167.2651 estimate D2E/DX2 ! ! D14 D(4,1,11,13) 77.8235 estimate D2E/DX2 ! ! D15 D(4,1,11,14) -73.5334 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 174.9077 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 1.1494 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0003 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -173.758 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -165.5064 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 76.3217 estimate D2E/DX2 ! ! D22 D(4,6,8,14) -24.9209 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 20.3646 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -97.8074 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 160.95 estimate D2E/DX2 ! ! D26 D(6,8,14,11) -5.2739 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -86.7956 estimate D2E/DX2 ! ! D28 D(6,8,14,16) 158.2948 estimate D2E/DX2 ! ! D29 D(9,8,14,11) 131.975 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 50.4533 estimate D2E/DX2 ! ! D31 D(9,8,14,16) -64.4563 estimate D2E/DX2 ! ! D32 D(10,8,14,11) -121.4281 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 157.0502 estimate D2E/DX2 ! ! D34 D(10,8,14,16) 42.1406 estimate D2E/DX2 ! ! D35 D(1,11,14,8) 46.3621 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 152.1224 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -108.4812 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 155.5942 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -98.6456 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.7509 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -93.3601 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 12.4001 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 111.7965 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483794 0.233347 0.371306 2 1 0 1.492660 0.246154 1.482073 3 1 0 2.543769 0.265790 0.057385 4 6 0 0.846174 1.300628 -0.169757 5 1 0 1.442350 2.141522 -0.506196 6 6 0 -0.843825 1.302076 -0.169975 7 1 0 -1.438460 2.144002 -0.506577 8 6 0 -1.498083 0.265762 0.382202 9 1 0 -2.557870 0.299982 0.067828 10 1 0 -1.507411 0.278918 1.492966 11 6 0 0.700204 -1.355000 -0.228729 12 1 0 1.071538 -2.194220 0.388111 13 1 0 1.054552 -1.554775 -1.258945 14 6 0 -0.646242 -1.472686 0.507769 15 1 0 -0.829924 -2.023399 -0.435517 16 1 0 -1.142245 -2.059162 1.303195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110876 0.000000 3 H 1.105959 1.770579 0.000000 4 C 1.355876 2.063590 2.001078 0.000000 5 H 2.100681 2.747393 2.247025 1.084306 0.000000 6 C 2.617819 3.050147 3.549842 1.690000 2.458518 7 H 3.600118 4.018460 4.438906 2.458512 2.880811 8 C 2.982073 3.186635 4.054882 2.621287 3.599149 9 H 4.053589 4.290662 5.101764 3.556017 4.441006 10 H 3.194918 3.000269 4.298037 3.057434 4.020825 11 C 1.870000 2.473565 2.471346 2.660290 3.585168 12 H 2.462380 2.707309 2.885912 3.546261 4.442515 13 H 2.457508 3.308846 2.695357 3.063181 3.792048 14 C 2.732439 2.911800 3.660780 3.221431 4.295677 15 H 3.331240 3.771263 4.106720 3.732170 4.744976 16 H 3.608337 3.505596 4.532564 4.172720 5.253549 6 7 8 9 10 6 C 0.000000 7 H 1.084311 0.000000 8 C 1.344209 2.078766 0.000000 9 H 1.999673 2.232359 1.105961 0.000000 10 H 2.062176 2.735227 1.110881 1.770572 0.000000 11 C 3.073683 4.110243 2.798673 3.666327 3.241525 12 H 4.025439 5.091240 3.557315 4.415453 3.740066 13 H 3.598790 4.523507 3.538879 4.272006 4.183192 14 C 2.863159 3.838872 1.940000 2.643902 2.186399 15 H 3.336089 4.212196 2.520984 2.938920 3.078750 16 H 3.682011 4.585805 2.525890 3.015905 2.374021 11 12 13 14 15 11 C 0.000000 12 H 1.105744 0.000000 13 H 1.107618 1.766910 0.000000 14 C 1.539219 1.867002 2.453715 0.000000 15 H 1.682502 2.079207 2.109240 1.107616 0.000000 16 H 2.497450 2.399261 3.412461 1.105747 1.766903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288599 -1.433736 0.395908 2 1 0 0.183795 -1.344360 1.498212 3 1 0 0.400346 -2.513961 0.186690 4 6 0 1.378478 -0.790391 -0.090579 5 1 0 2.275513 -1.368374 -0.282885 6 6 0 1.306286 0.890754 -0.247547 7 1 0 2.152467 1.497343 -0.550464 8 6 0 0.189689 1.535092 0.133161 9 1 0 0.210868 2.563505 -0.273124 10 1 0 0.084439 1.642584 1.233808 11 6 0 -1.259709 -0.791172 -0.432799 12 1 0 -2.142682 -1.150891 0.127229 13 1 0 -1.333360 -1.244689 -1.440626 14 6 0 -1.513480 0.606592 0.159697 15 1 0 -1.968427 0.677294 -0.847695 16 1 0 -2.202136 1.138716 0.841806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1578245 3.8923115 2.2485454 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 141.6972010462 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279620530691 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0135 ********************************************************************** 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 -- -1.01805 -0.94852 -0.94048 -0.74448 -0.73315 Alpha occ. eigenvalues -- -0.63815 -0.58955 -0.54618 -0.52548 -0.49414 Alpha occ. eigenvalues -- -0.49216 -0.47869 -0.45858 -0.41356 -0.36484 Alpha occ. eigenvalues -- -0.35086 -0.27411 Alpha virt. eigenvalues -- 0.01255 0.07378 0.10202 0.13271 0.14618 Alpha virt. eigenvalues -- 0.20727 0.21200 0.21498 0.21625 0.22169 Alpha virt. eigenvalues -- 0.22287 0.22875 0.23441 0.23932 0.24547 Alpha virt. eigenvalues -- 0.25067 0.25230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256220 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850751 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.876303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178111 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.868260 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150155 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866979 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.277859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866845 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844476 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.228363 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879430 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850326 0.000000 0.000000 0.000000 14 C 0.000000 4.312921 0.000000 0.000000 15 H 0.000000 0.000000 0.856842 0.000000 16 H 0.000000 0.000000 0.000000 0.836159 Mulliken charges: 1 1 C -0.256220 2 H 0.149249 3 H 0.123697 4 C -0.178111 5 H 0.131740 6 C -0.150155 7 H 0.133021 8 C -0.277859 9 H 0.133155 10 H 0.155524 11 C -0.228363 12 H 0.120570 13 H 0.149674 14 C -0.312921 15 H 0.143158 16 H 0.163841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016725 4 C -0.046371 6 C -0.017133 8 C 0.010820 11 C 0.041881 14 C -0.005922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2645 Y= 0.0510 Z= 0.2459 Tot= 1.2892 N-N= 1.416972010462D+02 E-N=-2.420988161407D+02 KE=-2.071436202991D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020992100 -0.116329355 0.008031940 2 1 -0.006604677 -0.013964780 -0.004252858 3 1 0.002404737 -0.015920290 0.000865962 4 6 -0.212390056 0.072096815 -0.031479531 5 1 -0.018161521 0.000832290 -0.006691177 6 6 0.219775784 0.068761777 -0.037247547 7 1 0.017534798 0.001659974 -0.008010416 8 6 -0.023339149 -0.125638278 0.066433348 9 1 0.001274370 -0.022705895 -0.001414019 10 1 -0.000045805 0.001100343 0.002043181 11 6 0.061597905 0.052882515 0.100822969 12 1 0.037195386 0.000746493 -0.002155564 13 1 -0.025464961 0.016474551 0.011342984 14 6 -0.044778723 0.068152385 -0.089687846 15 1 -0.058966486 -0.010552745 -0.006798969 16 1 0.028976297 0.022404199 -0.001802457 ------------------------------------------------------------------- Cartesian Forces: Max 0.219775784 RMS 0.061433192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176779225 RMS 0.030215933 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00393 0.00885 0.01281 0.01613 0.01835 Eigenvalues --- 0.02155 0.02541 0.03180 0.04627 0.05798 Eigenvalues --- 0.05876 0.06117 0.06287 0.06502 0.06945 Eigenvalues --- 0.09527 0.09711 0.09980 0.10560 0.11590 Eigenvalues --- 0.12103 0.13121 0.14102 0.15888 0.15939 Eigenvalues --- 0.17704 0.18907 0.19263 0.21851 0.27896 Eigenvalues --- 0.32507 0.32507 0.32854 0.32854 0.33031 Eigenvalues --- 0.33032 0.33054 0.33055 0.35478 0.35479 Eigenvalues --- 0.50828 0.54576 RFO step: Lambda=-2.03754633D-01 EMin= 3.93444964D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.04190344 RMS(Int)= 0.00048080 Iteration 2 RMS(Cart)= 0.00045544 RMS(Int)= 0.00023057 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09925 -0.00447 0.00000 -0.00367 -0.00367 2.09558 R2 2.08996 0.00159 0.00000 0.00130 0.00130 2.09126 R3 2.56223 0.09789 0.00000 0.05753 0.05756 2.61979 R4 3.53379 -0.08976 0.00000 -0.12222 -0.12224 3.41155 R5 2.04904 -0.00726 0.00000 -0.00565 -0.00565 2.04339 R6 3.19364 -0.17678 0.00000 -0.19642 -0.19647 2.99717 R7 2.04905 -0.00584 0.00000 -0.00455 -0.00455 2.04451 R8 2.54019 0.10235 0.00000 0.05851 0.05843 2.59862 R9 2.08996 -0.00152 0.00000 -0.00124 -0.00124 2.08873 R10 2.09926 0.00206 0.00000 0.00169 0.00169 2.10095 R11 3.66607 -0.08645 0.00000 -0.12367 -0.12366 3.54240 R12 2.08955 0.01072 0.00000 0.00872 0.00872 2.09828 R13 2.09309 -0.02167 0.00000 -0.01770 -0.01770 2.07540 R14 2.90870 -0.00433 0.00000 -0.00477 -0.00468 2.90402 R15 2.09309 0.02082 0.00000 0.01700 0.01700 2.11009 R16 2.08956 -0.02618 0.00000 -0.02130 -0.02130 2.06826 A1 1.85025 0.00171 0.00000 0.00337 0.00306 1.85330 A2 1.97544 0.01072 0.00000 0.01292 0.01287 1.98831 A3 1.91132 -0.00669 0.00000 -0.01137 -0.01134 1.89998 A4 1.89057 0.01346 0.00000 0.01853 0.01840 1.90897 A5 1.91288 -0.00829 0.00000 -0.01393 -0.01384 1.89903 A6 1.92143 -0.01070 0.00000 -0.00950 -0.00956 1.91187 A7 2.06656 0.01385 0.00000 0.01620 0.01622 2.08278 A8 2.06121 0.00823 0.00000 0.01069 0.01064 2.07185 A9 2.15210 -0.02181 0.00000 -0.02650 -0.02648 2.12562 A10 2.15209 -0.02166 0.00000 -0.02683 -0.02675 2.12533 A11 2.07831 0.00765 0.00000 0.01069 0.01053 2.08884 A12 2.04790 0.01414 0.00000 0.01628 0.01636 2.06427 A13 1.90263 0.02409 0.00000 0.02815 0.02800 1.93063 A14 1.98854 -0.00132 0.00000 -0.00086 -0.00093 1.98760 A15 2.09870 -0.01323 0.00000 -0.01252 -0.01257 2.08612 A16 1.85023 -0.00245 0.00000 -0.00109 -0.00109 1.84914 A17 2.05656 -0.01853 0.00000 -0.02705 -0.02699 2.02957 A18 1.52036 0.00909 0.00000 0.01117 0.01129 1.53165 A19 1.90173 -0.01200 0.00000 -0.01614 -0.01653 1.88520 A20 1.89399 0.00319 0.00000 0.00166 0.00119 1.89518 A21 1.85247 0.00862 0.00000 0.00890 0.00883 1.86129 A22 1.84891 -0.00301 0.00000 -0.00350 -0.00306 1.84585 A23 1.53960 0.02588 0.00000 0.04266 0.04295 1.58255 A24 2.36188 -0.02124 0.00000 -0.02881 -0.02872 2.33316 A25 1.85940 0.00785 0.00000 0.00865 0.00859 1.86799 A26 1.89400 -0.01334 0.00000 -0.01983 -0.02060 1.87341 A27 1.90168 0.00506 0.00000 0.00288 0.00227 1.90395 A28 1.34445 0.03769 0.00000 0.06126 0.06178 1.40624 A29 2.46091 -0.01959 0.00000 -0.02428 -0.02432 2.43659 A30 1.84890 -0.01348 0.00000 -0.01769 -0.01704 1.83186 D1 1.70681 0.01159 0.00000 0.01791 0.01806 1.72488 D2 -1.35034 0.00921 0.00000 0.01428 0.01434 -1.33600 D3 -0.33962 -0.00566 0.00000 -0.00601 -0.00613 -0.34575 D4 2.88641 -0.00804 0.00000 -0.00965 -0.00985 2.87656 D5 -2.43097 0.00254 0.00000 0.00525 0.00527 -2.42570 D6 0.79506 0.00016 0.00000 0.00161 0.00155 0.79661 D7 -0.73675 -0.01032 0.00000 -0.01626 -0.01622 -0.75297 D8 -2.74233 -0.00212 0.00000 -0.00447 -0.00462 -2.74695 D9 0.89918 0.01760 0.00000 0.02897 0.02899 0.92816 D10 1.28608 -0.01676 0.00000 -0.02656 -0.02650 1.25959 D11 -0.71950 -0.00857 0.00000 -0.01477 -0.01489 -0.73439 D12 2.92201 0.01116 0.00000 0.01867 0.01872 2.94073 D13 -2.91933 -0.01189 0.00000 -0.01820 -0.01820 -2.93753 D14 1.35828 -0.00369 0.00000 -0.00641 -0.00660 1.35168 D15 -1.28340 0.01603 0.00000 0.02703 0.02701 -1.25639 D16 3.05272 0.00510 0.00000 0.00697 0.00689 3.05961 D17 0.02006 0.00275 0.00000 0.00430 0.00429 0.02435 D18 0.00001 0.00065 0.00000 0.00081 0.00080 0.00081 D19 -3.03265 -0.00171 0.00000 -0.00186 -0.00180 -3.03445 D20 -2.88863 0.00786 0.00000 0.00918 0.00931 -2.87932 D21 1.33206 -0.00479 0.00000 -0.00827 -0.00835 1.32371 D22 -0.43495 -0.00808 0.00000 -0.01497 -0.01509 -0.45004 D23 0.35543 0.00787 0.00000 0.00935 0.00948 0.36490 D24 -1.70706 -0.00478 0.00000 -0.00810 -0.00819 -1.71525 D25 2.80911 -0.00808 0.00000 -0.01480 -0.01493 2.79418 D26 -0.09205 0.01963 0.00000 0.03298 0.03295 -0.05910 D27 -1.51487 -0.02019 0.00000 -0.03100 -0.03106 -1.54593 D28 2.76277 0.00020 0.00000 -0.00101 -0.00146 2.76130 D29 2.30340 0.01841 0.00000 0.02798 0.02822 2.33162 D30 0.88058 -0.02141 0.00000 -0.03600 -0.03579 0.84479 D31 -1.12497 -0.00102 0.00000 -0.00601 -0.00619 -1.13117 D32 -2.11932 0.01856 0.00000 0.02990 0.02999 -2.08933 D33 2.74104 -0.02126 0.00000 -0.03408 -0.03401 2.70703 D34 0.73549 -0.00087 0.00000 -0.00409 -0.00441 0.73108 D35 0.80917 -0.00828 0.00000 -0.02154 -0.02178 0.78739 D36 2.65504 -0.01439 0.00000 -0.02888 -0.02855 2.62648 D37 -1.89335 0.01049 0.00000 0.01804 0.01757 -1.87578 D38 2.71563 -0.01256 0.00000 -0.02517 -0.02504 2.69059 D39 -1.72169 -0.01867 0.00000 -0.03251 -0.03182 -1.75351 D40 0.01311 0.00620 0.00000 0.01442 0.01431 0.02741 D41 -1.62944 0.00322 0.00000 0.00518 0.00480 -1.62464 D42 0.21642 -0.00289 0.00000 -0.00217 -0.00197 0.21445 D43 1.95122 0.02198 0.00000 0.04476 0.04415 1.99537 Item Value Threshold Converged? Maximum Force 0.176779 0.000450 NO RMS Force 0.030216 0.000300 NO Maximum Displacement 0.147223 0.001800 NO RMS Displacement 0.042055 0.001200 NO Predicted change in Energy=-8.017059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461067 0.209930 0.375723 2 1 0 1.469842 0.205869 1.484615 3 1 0 2.521196 0.230235 0.058902 4 6 0 0.794971 1.292753 -0.177208 5 1 0 1.364443 2.143354 -0.525664 6 6 0 -0.791062 1.292229 -0.177755 7 1 0 -1.360901 2.142789 -0.527545 8 6 0 -1.471853 0.241400 0.390813 9 1 0 -2.532515 0.251080 0.080002 10 1 0 -1.479109 0.258563 1.502432 11 6 0 0.708604 -1.323933 -0.207569 12 1 0 1.111396 -2.158359 0.404306 13 1 0 1.051333 -1.513897 -1.233538 14 6 0 -0.652802 -1.441504 0.495516 15 1 0 -0.888055 -1.985536 -0.450797 16 1 0 -1.135572 -2.026035 1.284906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108934 0.000000 3 H 1.106645 1.771608 0.000000 4 C 1.386335 2.097242 2.040723 0.000000 5 H 2.135407 2.793953 2.310805 1.081315 0.000000 6 C 2.559257 3.009209 3.486387 1.586033 2.343428 7 H 3.537703 3.976625 4.367203 2.343732 2.725345 8 C 2.933127 3.138667 4.006835 2.562515 3.535807 9 H 4.004727 4.241915 5.053798 3.496198 4.374221 10 H 3.149043 2.949476 4.252885 3.010346 3.968803 11 C 1.805316 2.404842 2.402485 2.618287 3.543076 12 H 2.394134 2.623952 2.795035 3.514038 4.408357 13 H 2.393571 3.243624 2.621621 3.009791 3.738262 14 C 2.685149 2.863175 3.613808 3.166191 4.238312 15 H 3.319876 3.756029 4.097856 3.695214 4.703943 16 H 3.545234 3.436490 4.468310 4.108422 5.187682 6 7 8 9 10 6 C 0.000000 7 H 1.081906 0.000000 8 C 1.375132 2.114467 0.000000 9 H 2.045260 2.306589 1.105306 0.000000 10 H 2.089236 2.772199 1.111776 1.770036 0.000000 11 C 3.015657 4.050110 2.750040 3.614998 3.196011 12 H 3.983052 5.047818 3.525932 4.380486 3.709193 13 H 3.519011 4.437189 3.476500 4.205294 4.126777 14 C 2.818813 3.794102 1.874560 2.563360 2.141703 15 H 3.290547 4.156024 2.451198 2.826384 3.033221 16 H 3.642656 4.551356 2.460437 2.930614 2.320501 11 12 13 14 15 11 C 0.000000 12 H 1.110360 0.000000 13 H 1.098254 1.761100 0.000000 14 C 1.536742 1.906461 2.428774 0.000000 15 H 1.745336 2.181484 2.143911 1.116612 0.000000 16 H 2.474149 2.416988 3.374522 1.094477 1.753730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295111 -1.404419 0.397650 2 1 0 0.160672 -1.319304 1.495108 3 1 0 0.423914 -2.482844 0.185347 4 6 0 1.388438 -0.705745 -0.090628 5 1 0 2.310589 -1.235088 -0.287289 6 6 0 1.281378 0.869684 -0.239161 7 1 0 2.127067 1.471982 -0.543412 8 6 0 0.127371 1.512774 0.142532 9 1 0 0.102388 2.540765 -0.262821 10 1 0 0.012558 1.615692 1.243564 11 6 0 -1.206181 -0.825371 -0.420879 12 1 0 -2.078078 -1.238227 0.128890 13 1 0 -1.250136 -1.267661 -1.425175 14 6 0 -1.497232 0.577586 0.134617 15 1 0 -1.940228 0.688763 -0.884312 16 1 0 -2.202048 1.078864 0.805315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3171192 4.0042539 2.3274344 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 142.7716374107 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000688 0.004356 -0.012326 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.195950574757 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0094 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 0.012877371 -0.099927237 -0.004145114 2 1 -0.005636302 -0.008681863 -0.004399924 3 1 0.000369152 -0.011623446 0.001029638 4 6 -0.190625422 0.051900803 -0.020246901 5 1 -0.011338167 -0.000327935 -0.004775391 6 6 0.195748805 0.047782179 -0.025799485 7 1 0.011008082 0.000166390 -0.005777702 8 6 -0.012228936 -0.111084367 0.055655114 9 1 0.004215422 -0.018401552 -0.002174905 10 1 -0.001654881 0.006616155 0.001530762 11 6 0.058527021 0.049237204 0.101350743 12 1 0.030628332 0.001634866 -0.003979956 13 1 -0.023777800 0.013030188 0.006319372 14 6 -0.046047993 0.068864463 -0.096192645 15 1 -0.048811138 -0.006400576 -0.001004660 16 1 0.026746455 0.017214728 0.002611055 ------------------------------------------------------------------- Cartesian Forces: Max 0.195748805 RMS 0.054934485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.159068243 RMS 0.026055434 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.37D-02 DEPred=-8.02D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.7956D-01 Trust test= 1.04D+00 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06733893 RMS(Int)= 0.02138828 Iteration 2 RMS(Cart)= 0.02779200 RMS(Int)= 0.00131592 Iteration 3 RMS(Cart)= 0.00013127 RMS(Int)= 0.00131274 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00131274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09558 -0.00441 -0.00734 0.00000 -0.00734 2.08824 R2 2.09126 -0.00015 0.00259 0.00000 0.00259 2.09385 R3 2.61979 0.07046 0.11512 0.00000 0.11523 2.73502 R4 3.41155 -0.08473 -0.24447 0.00000 -0.24451 3.16705 R5 2.04339 -0.00469 -0.01131 0.00000 -0.01131 2.03208 R6 2.99717 -0.15907 -0.39294 0.00000 -0.39334 2.60383 R7 2.04451 -0.00380 -0.00909 0.00000 -0.00909 2.03542 R8 2.59862 0.07369 0.11687 0.00000 0.11634 2.71496 R9 2.08873 -0.00359 -0.00248 0.00000 -0.00248 2.08625 R10 2.10095 0.00164 0.00338 0.00000 0.00338 2.10433 R11 3.54240 -0.08432 -0.24733 0.00000 -0.24722 3.29519 R12 2.09828 0.00769 0.01745 0.00000 0.01745 2.11572 R13 2.07540 -0.01558 -0.03539 0.00000 -0.03539 2.04001 R14 2.90402 -0.00590 -0.00936 0.00000 -0.00870 2.89532 R15 2.11009 0.01425 0.03400 0.00000 0.03400 2.14409 R16 2.06826 -0.01911 -0.04259 0.00000 -0.04259 2.02567 A1 1.85330 0.00085 0.00611 0.00000 0.00426 1.85757 A2 1.98831 0.00654 0.02575 0.00000 0.02540 2.01371 A3 1.89998 -0.00307 -0.02267 0.00000 -0.02250 1.87748 A4 1.90897 0.01096 0.03679 0.00000 0.03585 1.94481 A5 1.89903 -0.00555 -0.02769 0.00000 -0.02709 1.87194 A6 1.91187 -0.00990 -0.01912 0.00000 -0.01940 1.89246 A7 2.08278 0.00712 0.03244 0.00000 0.03260 2.11538 A8 2.07185 0.00808 0.02129 0.00000 0.02091 2.09276 A9 2.12562 -0.01496 -0.05296 0.00000 -0.05282 2.07281 A10 2.12533 -0.01537 -0.05351 0.00000 -0.05304 2.07230 A11 2.08884 0.00878 0.02105 0.00000 0.02006 2.10890 A12 2.06427 0.00671 0.03273 0.00000 0.03324 2.09751 A13 1.93063 0.01996 0.05599 0.00000 0.05492 1.98555 A14 1.98760 -0.00451 -0.00187 0.00000 -0.00227 1.98533 A15 2.08612 -0.01294 -0.02515 0.00000 -0.02529 2.06083 A16 1.84914 -0.00248 -0.00219 0.00000 -0.00219 1.84695 A17 2.02957 -0.01462 -0.05398 0.00000 -0.05358 1.97599 A18 1.53165 0.01318 0.02259 0.00000 0.02320 1.55485 A19 1.88520 -0.00947 -0.03307 0.00000 -0.03535 1.84985 A20 1.89518 0.00429 0.00238 0.00000 -0.00040 1.89478 A21 1.86129 0.00708 0.01766 0.00000 0.01720 1.87850 A22 1.84585 -0.00241 -0.00611 0.00000 -0.00373 1.84212 A23 1.58255 0.02376 0.08590 0.00000 0.08737 1.66992 A24 2.33316 -0.02127 -0.05743 0.00000 -0.05671 2.27645 A25 1.86799 0.00734 0.01718 0.00000 0.01656 1.88455 A26 1.87341 -0.01145 -0.04120 0.00000 -0.04551 1.82789 A27 1.90395 0.00633 0.00454 0.00000 0.00072 1.90467 A28 1.40624 0.03313 0.12357 0.00000 0.12643 1.53267 A29 2.43659 -0.02080 -0.04864 0.00000 -0.04844 2.38815 A30 1.83186 -0.01059 -0.03408 0.00000 -0.03062 1.80124 D1 1.72488 0.00915 0.03613 0.00000 0.03698 1.76185 D2 -1.33600 0.00663 0.02868 0.00000 0.02902 -1.30698 D3 -0.34575 -0.00378 -0.01226 0.00000 -0.01297 -0.35871 D4 2.87656 -0.00629 -0.01970 0.00000 -0.02092 2.85564 D5 -2.42570 0.00234 0.01055 0.00000 0.01068 -2.41502 D6 0.79661 -0.00018 0.00310 0.00000 0.00272 0.79933 D7 -0.75297 -0.00975 -0.03245 0.00000 -0.03222 -0.78520 D8 -2.74695 -0.00423 -0.00924 0.00000 -0.01001 -2.75696 D9 0.92816 0.01584 0.05797 0.00000 0.05785 0.98602 D10 1.25959 -0.01339 -0.05299 0.00000 -0.05259 1.20700 D11 -0.73439 -0.00787 -0.02978 0.00000 -0.03037 -0.76476 D12 2.94073 0.01221 0.03743 0.00000 0.03748 2.97821 D13 -2.93753 -0.00927 -0.03641 0.00000 -0.03644 -2.97397 D14 1.35168 -0.00375 -0.01319 0.00000 -0.01423 1.33745 D15 -1.25639 0.01632 0.05402 0.00000 0.05363 -1.20276 D16 3.05961 0.00459 0.01379 0.00000 0.01339 3.07300 D17 0.02435 0.00289 0.00858 0.00000 0.00849 0.03284 D18 0.00081 0.00091 0.00160 0.00000 0.00159 0.00240 D19 -3.03445 -0.00079 -0.00361 0.00000 -0.00330 -3.03776 D20 -2.87932 0.00676 0.01862 0.00000 0.01948 -2.85984 D21 1.32371 -0.00130 -0.01670 0.00000 -0.01711 1.30661 D22 -0.45004 -0.00782 -0.03019 0.00000 -0.03082 -0.48087 D23 0.36490 0.00647 0.01895 0.00000 0.01975 0.38465 D24 -1.71525 -0.00159 -0.01637 0.00000 -0.01684 -1.73209 D25 2.79418 -0.00811 -0.02986 0.00000 -0.03056 2.76362 D26 -0.05910 0.01779 0.06590 0.00000 0.06548 0.00638 D27 -1.54593 -0.01703 -0.06212 0.00000 -0.06238 -1.60830 D28 2.76130 -0.00193 -0.00292 0.00000 -0.00537 2.75593 D29 2.33162 0.01578 0.05643 0.00000 0.05769 2.38930 D30 0.84479 -0.01905 -0.07158 0.00000 -0.07016 0.77462 D31 -1.13117 -0.00395 -0.01239 0.00000 -0.01316 -1.14433 D32 -2.08933 0.01807 0.05999 0.00000 0.06034 -2.02899 D33 2.70703 -0.01675 -0.06803 0.00000 -0.06751 2.63951 D34 0.73108 -0.00165 -0.00883 0.00000 -0.01051 0.72056 D35 0.78739 -0.00920 -0.04355 0.00000 -0.04488 0.74251 D36 2.62648 -0.01286 -0.05710 0.00000 -0.05518 2.57130 D37 -1.87578 0.00773 0.03515 0.00000 0.03251 -1.84327 D38 2.69059 -0.01072 -0.05009 0.00000 -0.04939 2.64120 D39 -1.75351 -0.01438 -0.06364 0.00000 -0.05969 -1.81320 D40 0.02741 0.00621 0.02861 0.00000 0.02800 0.05541 D41 -1.62464 0.00173 0.00961 0.00000 0.00744 -1.61719 D42 0.21445 -0.00193 -0.00394 0.00000 -0.00286 0.21159 D43 1.99537 0.01866 0.08831 0.00000 0.08483 2.08020 Item Value Threshold Converged? Maximum Force 0.159068 0.000450 NO RMS Force 0.026055 0.000300 NO Maximum Displacement 0.296461 0.001800 NO RMS Displacement 0.084973 0.001200 NO Predicted change in Energy=-1.343905D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416188 0.162359 0.384587 2 1 0 1.425046 0.124151 1.488939 3 1 0 2.476307 0.158717 0.062352 4 6 0 0.692142 1.275134 -0.191782 5 1 0 1.207563 2.142945 -0.562706 6 6 0 -0.685738 1.271024 -0.193900 7 1 0 -1.205551 2.136515 -0.569207 8 6 0 -1.419762 0.191660 0.406329 9 1 0 -2.480581 0.152326 0.103144 10 1 0 -1.422867 0.215884 1.519625 11 6 0 0.724554 -1.261675 -0.165418 12 1 0 1.191011 -2.083212 0.435399 13 1 0 1.045320 -1.429087 -1.182501 14 6 0 -0.664501 -1.378721 0.470410 15 1 0 -1.006167 -1.902030 -0.476551 16 1 0 -1.121981 -1.957052 1.248418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105048 0.000000 3 H 1.108016 1.772426 0.000000 4 C 1.447313 2.164887 2.119957 0.000000 5 H 2.205359 2.886533 2.436713 1.075331 0.000000 6 C 2.445789 2.933032 3.361759 1.377889 2.116802 7 H 3.417679 3.899438 4.226894 2.117939 2.413131 8 C 2.836185 3.044591 3.911363 2.447814 3.413118 9 H 3.906933 4.144290 4.957060 3.378440 4.243622 10 H 3.058008 2.849555 4.162988 2.919622 3.868957 11 C 1.675928 2.268942 2.266723 2.537153 3.461585 12 H 2.257405 2.457065 2.611015 3.452640 4.342453 13 H 2.264069 3.113411 2.473561 2.901564 3.629033 14 C 2.590668 2.768074 3.520640 3.053184 4.119962 15 H 3.297130 3.725501 4.082245 3.613824 4.611925 16 H 3.417661 3.297969 4.339459 3.976462 5.051427 6 7 8 9 10 6 C 0.000000 7 H 1.077095 0.000000 8 C 1.436695 2.186325 0.000000 9 H 2.135693 2.452501 1.103995 0.000000 10 H 2.143093 2.845921 1.113565 1.768960 0.000000 11 C 2.899017 3.928873 2.652766 3.513462 3.103863 12 H 3.894754 4.955688 3.462950 4.311451 3.646059 13 H 3.356262 4.260994 3.350796 4.072559 4.012401 14 C 2.731833 3.705458 1.743738 2.403567 2.053957 15 H 3.201694 4.044525 2.309562 2.594287 2.940055 16 H 3.562452 4.479735 2.326962 2.758065 2.210371 11 12 13 14 15 11 C 0.000000 12 H 1.119593 0.000000 13 H 1.079526 1.751201 0.000000 14 C 1.532139 1.985059 2.378685 0.000000 15 H 1.871431 2.385806 2.220505 1.134603 0.000000 16 H 2.427379 2.454963 3.299288 1.071937 1.729727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284807 -1.352887 0.397954 2 1 0 0.090633 -1.280198 1.483377 3 1 0 0.433704 -2.428504 0.177548 4 6 0 1.389925 -0.555358 -0.089258 5 1 0 2.349114 -0.997250 -0.291807 6 6 0 1.247700 0.808985 -0.219322 7 1 0 2.101185 1.392024 -0.522245 8 6 0 0.025540 1.461470 0.161048 9 1 0 -0.076583 2.484386 -0.241467 10 1 0 -0.109637 1.553717 1.262522 11 6 0 -1.108495 -0.870438 -0.398719 12 1 0 -1.956214 -1.378172 0.127653 13 1 0 -1.096103 -1.285987 -1.394982 14 6 0 -1.453997 0.541824 0.084598 15 1 0 -1.868619 0.747959 -0.951221 16 1 0 -2.180357 0.990453 0.732814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6506749 4.2434489 2.4944432 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1904550593 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.000408 0.009635 -0.017748 Ang= 2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779787233694E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0037 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 0.006839054 -0.060948013 -0.018439557 2 1 -0.003881922 0.001463018 -0.002792470 3 1 -0.001367815 -0.002194785 0.001505727 4 6 -0.057072818 0.018965482 -0.000380396 5 1 0.006855302 0.000647247 -0.003695109 6 6 0.058564483 0.013351788 -0.005564588 7 1 -0.006666657 0.000441168 -0.004149226 8 6 0.000049939 -0.078172439 0.038619786 9 1 0.007226194 -0.008455310 -0.003782243 10 1 -0.004369837 0.016207898 0.001369954 11 6 0.046533705 0.028928045 0.095388719 12 1 0.017860913 0.001027221 -0.006830543 13 1 -0.020280306 0.005297058 -0.005252657 14 6 -0.043983475 0.059836686 -0.105530776 15 1 -0.028406536 -0.001713402 0.007658379 16 1 0.022099776 0.005318337 0.011874999 ------------------------------------------------------------------- Cartesian Forces: Max 0.105530776 RMS 0.032484433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061153697 RMS 0.013005983 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00936 0.01394 0.01831 0.01919 Eigenvalues --- 0.02247 0.02725 0.03473 0.04921 0.05540 Eigenvalues --- 0.05818 0.06282 0.06387 0.06889 0.07531 Eigenvalues --- 0.08942 0.09297 0.09476 0.10308 0.11293 Eigenvalues --- 0.11405 0.12760 0.13461 0.15915 0.16067 Eigenvalues --- 0.18597 0.19175 0.21696 0.27830 0.30526 Eigenvalues --- 0.32483 0.32508 0.32824 0.32918 0.32981 Eigenvalues --- 0.33032 0.33050 0.33531 0.35479 0.36281 Eigenvalues --- 0.46788 0.51041 RFO step: Lambda=-5.01949970D-02 EMin= 3.70508174D-03 Quartic linear search produced a step of 0.43566. Iteration 1 RMS(Cart)= 0.06328436 RMS(Int)= 0.02132564 Iteration 2 RMS(Cart)= 0.03091923 RMS(Int)= 0.00421780 Iteration 3 RMS(Cart)= 0.00026464 RMS(Int)= 0.00421382 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00421382 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00421382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08824 -0.00287 -0.00320 -0.00588 -0.00908 2.07916 R2 2.09385 -0.00174 0.00113 -0.00613 -0.00501 2.08884 R3 2.73502 0.02536 0.05020 0.01846 0.07046 2.80549 R4 3.16705 -0.05252 -0.10652 -0.17291 -0.27965 2.88740 R5 2.03208 0.00508 -0.00493 0.02131 0.01639 2.04847 R6 2.60383 -0.03010 -0.17136 0.12188 -0.05170 2.55214 R7 2.03542 0.00502 -0.00396 0.02026 0.01630 2.05171 R8 2.71496 0.02694 0.05068 0.01943 0.06593 2.78089 R9 2.08625 -0.00560 -0.00108 -0.01645 -0.01753 2.06872 R10 2.10433 0.00173 0.00147 0.00455 0.00602 2.11035 R11 3.29519 -0.06115 -0.10770 -0.26320 -0.37048 2.92470 R12 2.11572 0.00302 0.00760 0.00290 0.01050 2.12623 R13 2.04001 -0.00190 -0.01542 0.00915 -0.00627 2.03374 R14 2.89532 -0.00227 -0.00379 0.00204 0.00226 2.89758 R15 2.14409 0.00295 0.01481 -0.00412 0.01069 2.15478 R16 2.02567 -0.00368 -0.01856 0.00631 -0.01225 2.01342 A1 1.85757 -0.00021 0.00186 0.00502 0.00569 1.86326 A2 2.01371 -0.00044 0.01107 -0.04149 -0.02606 1.98765 A3 1.87748 0.00220 -0.00980 0.02620 0.01485 1.89233 A4 1.94481 0.00476 0.01562 0.00143 0.01456 1.95937 A5 1.87194 0.00169 -0.01180 0.03016 0.02161 1.89355 A6 1.89246 -0.00773 -0.00845 -0.01500 -0.02723 1.86523 A7 2.11538 -0.00519 0.01420 -0.05145 -0.03766 2.07772 A8 2.09276 0.00080 0.00911 -0.01170 -0.00249 2.09027 A9 2.07281 0.00462 -0.02301 0.06520 0.04194 2.11474 A10 2.07230 0.00308 -0.02311 0.05879 0.03824 2.11054 A11 2.10890 0.00377 0.00874 0.00019 0.00343 2.11233 A12 2.09751 -0.00660 0.01448 -0.05633 -0.03932 2.05819 A13 1.98555 0.01040 0.02393 0.00077 0.02333 2.00888 A14 1.98533 -0.00824 -0.00099 -0.05569 -0.05705 1.92828 A15 2.06083 -0.01298 -0.01102 -0.03573 -0.04863 2.01220 A16 1.84695 -0.00199 -0.00095 0.00186 0.00213 1.84908 A17 1.97599 -0.00528 -0.02334 -0.01852 -0.04213 1.93386 A18 1.55485 0.01976 0.01011 0.13319 0.14469 1.69955 A19 1.84985 -0.00562 -0.01540 0.00816 -0.01246 1.83738 A20 1.89478 0.00495 -0.00017 0.01798 0.01064 1.90542 A21 1.87850 0.00914 0.00749 0.06091 0.06700 1.94550 A22 1.84212 -0.00059 -0.00163 -0.00331 0.00134 1.84346 A23 1.66992 0.01685 0.03806 0.07850 0.11376 1.78369 A24 2.27645 -0.02248 -0.02471 -0.13662 -0.15605 2.12039 A25 1.88455 0.01579 0.00721 0.08504 0.09115 1.97569 A26 1.82789 -0.00752 -0.01983 -0.00137 -0.03285 1.79505 A27 1.90467 0.00453 0.00031 0.01409 0.00150 1.90617 A28 1.53267 0.02326 0.05508 0.10597 0.16346 1.69613 A29 2.38815 -0.02742 -0.02110 -0.15276 -0.17008 2.21807 A30 1.80124 -0.00460 -0.01334 -0.00598 -0.00667 1.79457 D1 1.76185 0.00380 0.01611 0.00252 0.01777 1.77963 D2 -1.30698 -0.00020 0.01264 -0.03345 -0.02321 -1.33018 D3 -0.35871 0.00061 -0.00565 0.02582 0.01836 -0.34036 D4 2.85564 -0.00338 -0.00911 -0.01014 -0.02262 2.83302 D5 -2.41502 0.00056 0.00465 -0.00259 0.00060 -2.41442 D6 0.79933 -0.00344 0.00119 -0.03855 -0.04038 0.75896 D7 -0.78520 -0.00897 -0.01404 -0.05350 -0.06855 -0.85375 D8 -2.75696 -0.00781 -0.00436 -0.06183 -0.06876 -2.82572 D9 0.98602 0.01082 0.02520 0.05836 0.08088 1.06690 D10 1.20700 -0.00733 -0.02291 -0.02041 -0.04343 1.16357 D11 -0.76476 -0.00616 -0.01323 -0.02873 -0.04364 -0.80840 D12 2.97821 0.01246 0.01633 0.09146 0.10601 3.08422 D13 -2.97397 -0.00499 -0.01588 -0.00988 -0.02930 -3.00327 D14 1.33745 -0.00383 -0.00620 -0.01821 -0.02951 1.30794 D15 -1.20276 0.01480 0.02337 0.10198 0.12013 -1.08263 D16 3.07300 0.00424 0.00583 0.03451 0.04196 3.11496 D17 0.03284 0.00187 0.00370 0.00787 0.01200 0.04484 D18 0.00240 0.00075 0.00069 0.00418 0.00344 0.00584 D19 -3.03776 -0.00162 -0.00144 -0.02246 -0.02652 -3.06428 D20 -2.85984 0.00577 0.00849 0.03759 0.04624 -2.81360 D21 1.30661 0.00675 -0.00745 0.07805 0.06996 1.37656 D22 -0.48087 -0.00563 -0.01343 -0.03469 -0.04764 -0.52851 D23 0.38465 0.00279 0.00860 0.00384 0.01273 0.39738 D24 -1.73209 0.00377 -0.00734 0.04431 0.03645 -1.69564 D25 2.76362 -0.00860 -0.01331 -0.06843 -0.08115 2.68248 D26 0.00638 0.01697 0.02853 0.11285 0.13999 0.14637 D27 -1.60830 -0.01018 -0.02717 -0.02550 -0.05565 -1.66396 D28 2.75593 -0.00330 -0.00234 -0.02380 -0.03379 2.72214 D29 2.38930 0.01215 0.02513 0.04900 0.07753 2.46684 D30 0.77462 -0.01499 -0.03057 -0.08935 -0.11811 0.65651 D31 -1.14433 -0.00811 -0.00574 -0.08765 -0.09625 -1.24058 D32 -2.02899 0.01814 0.02629 0.10799 0.13621 -1.89278 D33 2.63951 -0.00900 -0.02941 -0.03036 -0.05944 2.58008 D34 0.72056 -0.00213 -0.00458 -0.02866 -0.03757 0.68299 D35 0.74251 -0.00742 -0.01955 -0.07452 -0.10193 0.64058 D36 2.57130 -0.00704 -0.02404 -0.03754 -0.05749 2.51381 D37 -1.84327 0.00390 0.01416 0.02659 0.02975 -1.81352 D38 2.64120 -0.00526 -0.02152 -0.02379 -0.04582 2.59538 D39 -1.81320 -0.00488 -0.02600 0.01318 -0.00138 -1.81457 D40 0.05541 0.00605 0.01220 0.07732 0.08587 0.14128 D41 -1.61719 -0.00114 0.00324 -0.02217 -0.02687 -1.64406 D42 0.21159 -0.00076 -0.00124 0.01481 0.01757 0.22917 D43 2.08020 0.01018 0.03696 0.07894 0.10482 2.18502 Item Value Threshold Converged? Maximum Force 0.061154 0.000450 NO RMS Force 0.013006 0.000300 NO Maximum Displacement 0.277068 0.001800 NO RMS Displacement 0.081581 0.001200 NO Predicted change in Energy=-6.480672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435350 0.101291 0.389436 2 1 0 1.450174 0.091817 1.489539 3 1 0 2.489193 0.083751 0.056352 4 6 0 0.680637 1.239996 -0.191764 5 1 0 1.228600 2.088799 -0.584616 6 6 0 -0.669747 1.220105 -0.189743 7 1 0 -1.240648 2.053582 -0.587457 8 6 0 -1.411095 0.110773 0.431021 9 1 0 -2.453829 0.013220 0.112281 10 1 0 -1.439624 0.232449 1.540756 11 6 0 0.752546 -1.176768 -0.095292 12 1 0 1.247594 -2.011523 0.473986 13 1 0 1.003980 -1.341723 -1.128635 14 6 0 -0.696149 -1.261531 0.399894 15 1 0 -1.135672 -1.755412 -0.529135 16 1 0 -1.070326 -1.869888 1.190517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100244 0.000000 3 H 1.105368 1.770212 0.000000 4 C 1.484599 2.176529 2.160865 0.000000 5 H 2.222996 2.887759 2.453600 1.084003 0.000000 6 C 2.453289 2.930373 3.366120 1.350532 2.124682 7 H 3.453509 3.924660 4.266900 2.123636 2.469500 8 C 2.846764 3.050848 3.918335 2.457305 3.451390 9 H 3.900037 4.140562 4.943842 3.379690 4.284154 10 H 3.099713 2.893671 4.202520 2.917582 3.883641 11 C 1.527945 2.146551 2.151243 2.419758 3.336165 12 H 2.122824 2.344446 2.471065 3.367052 4.234813 13 H 2.138436 3.018106 2.375296 2.765421 3.480646 14 C 2.529956 2.761445 3.474796 2.916031 3.987308 15 H 3.301707 3.764824 4.106697 3.519271 4.513404 16 H 3.287201 3.207900 4.215829 3.827264 4.909925 6 7 8 9 10 6 C 0.000000 7 H 1.085720 0.000000 8 C 1.471585 2.200195 0.000000 9 H 2.175026 2.474776 1.094718 0.000000 10 H 2.136072 2.808097 1.116750 1.765563 0.000000 11 C 2.788699 3.827560 2.572180 3.426369 3.077037 12 H 3.815777 4.882938 3.402148 4.234495 3.659856 13 H 3.200913 4.106011 3.221003 3.915634 3.946501 14 C 2.550860 3.501616 1.547687 2.190240 2.021459 15 H 3.030837 3.810886 2.116697 2.297175 2.885901 16 H 3.407879 4.310895 2.148482 2.573474 2.163069 11 12 13 14 15 11 C 0.000000 12 H 1.125151 0.000000 13 H 1.076209 1.753959 0.000000 14 C 1.533333 2.084733 2.287634 0.000000 15 H 2.021983 2.598422 2.260232 1.140260 0.000000 16 H 2.335933 2.430274 3.155974 1.065454 1.724696 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 1.367910 -0.300022 0.369882 2 1 0 1.256350 -0.448247 1.454373 3 1 0 2.411615 -0.562844 0.118005 4 6 0 1.004382 1.063613 -0.090966 5 1 0 1.794171 1.772678 -0.311240 6 6 0 -0.296378 1.412144 -0.193373 7 1 0 -0.583303 2.411891 -0.504771 8 6 0 -1.364784 0.479117 0.198455 9 1 0 -2.354608 0.709154 -0.208657 10 1 0 -1.485004 0.466674 1.308646 11 6 0 0.435838 -1.274205 -0.349023 12 1 0 0.630435 -2.275590 0.125660 13 1 0 0.750093 -1.373156 -1.373562 14 6 0 -1.031335 -1.021393 0.017856 15 1 0 -1.476880 -1.258887 -1.004533 16 1 0 -1.636659 -1.597189 0.679094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7422682 4.6114928 2.6243894 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 147.1422183197 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.826979 -0.009588 0.002292 -0.562146 Ang= -68.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224601800491E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0011 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 0.007724316 -0.000441048 -0.008394892 2 1 -0.000340018 0.006354332 0.003918587 3 1 0.002315732 0.003559025 0.001249780 4 6 -0.016163263 0.013721676 0.003842943 5 1 0.002452774 -0.001766216 -0.001126719 6 6 0.016903584 0.012120835 -0.003399695 7 1 -0.002192818 -0.001412632 -0.001461466 8 6 0.001513129 -0.014173422 0.028470194 9 1 -0.002093002 0.001865039 -0.004920714 10 1 -0.006706886 0.015863985 0.003056918 11 6 0.016760614 -0.023956249 0.056283519 12 1 0.004449328 -0.002757749 -0.007224907 13 1 -0.012701574 -0.001359178 -0.012356545 14 6 -0.019904178 0.005225305 -0.081658110 15 1 -0.007332138 -0.005121813 0.007604643 16 1 0.015314400 -0.007721890 0.016116463 ------------------------------------------------------------------- Cartesian Forces: Max 0.081658110 RMS 0.017492132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017948365 RMS 0.006398571 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.55D-02 DEPred=-6.48D-02 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-01 DXNew= 8.4853D-01 2.2380D+00 Trust test= 8.57D-01 RLast= 7.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00933 0.01364 0.01885 0.02001 Eigenvalues --- 0.02362 0.02956 0.03443 0.04971 0.05156 Eigenvalues --- 0.05188 0.06253 0.06434 0.07383 0.08151 Eigenvalues --- 0.08466 0.09151 0.09582 0.10476 0.11022 Eigenvalues --- 0.12344 0.12734 0.15938 0.15976 0.19036 Eigenvalues --- 0.19394 0.20531 0.22221 0.27774 0.30897 Eigenvalues --- 0.32479 0.32549 0.32823 0.32955 0.33024 Eigenvalues --- 0.33037 0.33149 0.35285 0.35480 0.37244 Eigenvalues --- 0.46181 0.50853 RFO step: Lambda=-3.09356294D-02 EMin= 3.31223521D-03 Quartic linear search produced a step of 0.15911. Iteration 1 RMS(Cart)= 0.05570435 RMS(Int)= 0.00477836 Iteration 2 RMS(Cart)= 0.00386132 RMS(Int)= 0.00356946 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00356945 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00356945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07916 0.00386 -0.00144 0.01035 0.00891 2.08807 R2 2.08884 0.00177 -0.00080 0.00483 0.00404 2.09288 R3 2.80549 0.01170 0.01121 0.03397 0.04578 2.85126 R4 2.88740 0.01778 -0.04449 0.11975 0.07490 2.96230 R5 2.04847 0.00027 0.00261 0.00176 0.00436 2.05283 R6 2.55214 -0.00739 -0.00823 -0.06180 -0.07095 2.48119 R7 2.05171 0.00060 0.00259 0.00278 0.00537 2.05709 R8 2.78089 0.01334 0.01049 0.03666 0.04553 2.82643 R9 2.06872 0.00326 -0.00279 0.00780 0.00501 2.07373 R10 2.11035 0.00494 0.00096 0.01549 0.01645 2.12680 R11 2.92470 0.01384 -0.05895 0.09668 0.03834 2.96304 R12 2.12623 0.00035 0.00167 0.00276 0.00443 2.13065 R13 2.03374 0.00911 -0.00100 0.02486 0.02386 2.05760 R14 2.89758 -0.00004 0.00036 -0.00060 0.00128 2.89886 R15 2.15478 -0.00115 0.00170 -0.00097 0.00074 2.15551 R16 2.01342 0.01099 -0.00195 0.02939 0.02744 2.04085 A1 1.86326 -0.00052 0.00091 -0.00672 -0.00746 1.85581 A2 1.98765 -0.00421 -0.00415 -0.04829 -0.05034 1.93732 A3 1.89233 0.00320 0.00236 0.02287 0.02557 1.91790 A4 1.95937 -0.00209 0.00232 -0.01302 -0.01211 1.94726 A5 1.89355 0.00270 0.00344 0.01840 0.02352 1.91707 A6 1.86523 0.00145 -0.00433 0.03087 0.02338 1.88861 A7 2.07772 -0.00371 -0.00599 -0.02213 -0.02785 2.04987 A8 2.09027 0.00206 -0.00040 0.01402 0.01271 2.10298 A9 2.11474 0.00171 0.00667 0.00860 0.01556 2.13030 A10 2.11054 0.00164 0.00608 0.00600 0.01344 2.12397 A11 2.11233 0.00115 0.00055 0.01338 0.01103 2.12336 A12 2.05819 -0.00274 -0.00626 -0.01850 -0.02344 2.03475 A13 2.00888 0.00025 0.00371 -0.02515 -0.02290 1.98598 A14 1.92828 -0.00956 -0.00908 -0.05435 -0.06501 1.86327 A15 2.01220 -0.00307 -0.00774 -0.01513 -0.02346 1.98874 A16 1.84908 -0.00164 0.00034 -0.00764 -0.00930 1.83978 A17 1.93386 -0.00063 -0.00670 -0.01277 -0.02092 1.91294 A18 1.69955 0.01677 0.02302 0.13892 0.16237 1.86191 A19 1.83738 0.00391 -0.00198 0.04917 0.04254 1.87993 A20 1.90542 0.00517 0.00169 0.01992 0.01398 1.91939 A21 1.94550 -0.00001 0.01066 0.01390 0.01958 1.96508 A22 1.84346 -0.00079 0.00021 -0.00129 0.00342 1.84688 A23 1.78369 0.00703 0.01810 0.08376 0.09909 1.88278 A24 2.12039 -0.01292 -0.02483 -0.13510 -0.15679 1.96360 A25 1.97569 0.00344 0.01450 0.02083 0.02718 2.00288 A26 1.79505 0.00293 -0.00523 0.05433 0.03998 1.83503 A27 1.90617 0.00748 0.00024 0.03171 0.01703 1.92320 A28 1.69613 0.00907 0.02601 0.11609 0.14154 1.83767 A29 2.21807 -0.01795 -0.02706 -0.16057 -0.18443 2.03364 A30 1.79457 -0.00073 -0.00106 0.00267 0.01152 1.80609 D1 1.77963 -0.00199 0.00283 -0.01413 -0.01090 1.76872 D2 -1.33018 -0.00417 -0.00369 -0.03150 -0.03550 -1.36568 D3 -0.34036 0.00348 0.00292 0.04107 0.04264 -0.29772 D4 2.83302 0.00129 -0.00360 0.02370 0.01805 2.85107 D5 -2.41442 0.00046 0.00010 0.00644 0.00578 -2.40864 D6 0.75896 -0.00173 -0.00642 -0.01093 -0.01881 0.74015 D7 -0.85375 -0.00448 -0.01091 -0.04370 -0.05541 -0.90915 D8 -2.82572 -0.00779 -0.01094 -0.07533 -0.08827 -2.91399 D9 1.06690 0.00569 0.01287 0.08490 0.09755 1.16444 D10 1.16357 -0.00197 -0.00691 -0.02976 -0.03697 1.12661 D11 -0.80840 -0.00529 -0.00694 -0.06139 -0.06983 -0.87823 D12 3.08422 0.00819 0.01687 0.09884 0.11599 -3.08298 D13 -3.00327 -0.00213 -0.00466 -0.01726 -0.02375 -3.02703 D14 1.30794 -0.00544 -0.00470 -0.04889 -0.05661 1.25133 D15 -1.08263 0.00804 0.01911 0.11133 0.12920 -0.95343 D16 3.11496 0.00179 0.00668 0.01042 0.01814 3.13310 D17 0.04484 0.00117 0.00191 -0.00361 -0.00111 0.04373 D18 0.00584 -0.00035 0.00055 -0.00676 -0.00680 -0.00096 D19 -3.06428 -0.00096 -0.00422 -0.02079 -0.02605 -3.09033 D20 -2.81360 -0.00173 0.00736 -0.00426 0.00319 -2.81042 D21 1.37656 0.00746 0.01113 0.06441 0.07423 1.45079 D22 -0.52851 -0.00559 -0.00758 -0.06508 -0.07142 -0.59992 D23 0.39738 -0.00250 0.00203 -0.01881 -0.01652 0.38086 D24 -1.69564 0.00669 0.00580 0.04986 0.05452 -1.64112 D25 2.68248 -0.00636 -0.01291 -0.07963 -0.09112 2.59135 D26 0.14637 0.00853 0.02227 0.13251 0.15593 0.30230 D27 -1.66396 -0.00443 -0.00885 -0.03387 -0.04419 -1.70814 D28 2.72214 -0.00760 -0.00538 -0.07242 -0.08276 2.63938 D29 2.46684 0.00532 0.01234 0.06843 0.08353 2.55036 D30 0.65651 -0.00764 -0.01879 -0.09795 -0.11659 0.53992 D31 -1.24058 -0.01081 -0.01531 -0.13650 -0.15516 -1.39574 D32 -1.89278 0.01092 0.02167 0.11930 0.14358 -1.74920 D33 2.58008 -0.00204 -0.00946 -0.04708 -0.05653 2.52355 D34 0.68299 -0.00521 -0.00598 -0.08563 -0.09510 0.58789 D35 0.64058 -0.01184 -0.01622 -0.17696 -0.19408 0.44649 D36 2.51381 -0.00322 -0.00915 -0.05389 -0.05841 2.45540 D37 -1.81352 -0.00427 0.00473 -0.02074 -0.02482 -1.83834 D38 2.59538 -0.00378 -0.00729 -0.07242 -0.07696 2.51842 D39 -1.81457 0.00485 -0.00022 0.05064 0.05871 -1.75586 D40 0.14128 0.00379 0.01366 0.08380 0.09231 0.23359 D41 -1.64406 -0.00638 -0.00428 -0.08235 -0.09023 -1.73429 D42 0.22917 0.00224 0.00280 0.04072 0.04545 0.27461 D43 2.18502 0.00119 0.01668 0.07387 0.07904 2.26406 Item Value Threshold Converged? Maximum Force 0.017948 0.000450 NO RMS Force 0.006399 0.000300 NO Maximum Displacement 0.187279 0.001800 NO RMS Displacement 0.054153 0.001200 NO Predicted change in Energy=-2.479914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450522 0.109375 0.401951 2 1 0 1.475279 0.164577 1.505251 3 1 0 2.505487 0.128823 0.065445 4 6 0 0.661656 1.256723 -0.179283 5 1 0 1.221559 2.091834 -0.590588 6 6 0 -0.651115 1.233776 -0.172334 7 1 0 -1.239628 2.054182 -0.579221 8 6 0 -1.413319 0.109626 0.454077 9 1 0 -2.454619 0.037952 0.115289 10 1 0 -1.471874 0.331552 1.555879 11 6 0 0.772555 -1.229849 -0.049883 12 1 0 1.292422 -2.075121 0.485368 13 1 0 0.949861 -1.396902 -1.111117 14 6 0 -0.716800 -1.288041 0.312908 15 1 0 -1.224554 -1.785152 -0.579363 16 1 0 -0.986451 -1.924417 1.142760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104957 0.000000 3 H 1.107504 1.770776 0.000000 4 C 1.508824 2.166200 2.175261 0.000000 5 H 2.228834 2.858537 2.435623 1.086312 0.000000 6 C 2.451726 2.911878 3.352848 1.312989 2.101929 7 H 3.461485 3.909776 4.260104 2.100183 2.461501 8 C 2.864316 3.074409 3.938076 2.454077 3.458765 9 H 3.916299 4.170387 4.961188 3.359068 4.269775 10 H 3.149811 2.952313 4.252280 2.901495 3.867880 11 C 1.567583 2.203789 2.205072 2.492404 3.395223 12 H 2.191798 2.467761 2.550535 3.455547 4.304209 13 H 2.192923 3.091871 2.476309 2.827207 3.537803 14 C 2.580308 2.887385 3.528721 2.935679 3.999637 15 H 3.421732 3.928888 4.241732 3.601508 4.584171 16 H 3.259440 3.248909 4.191662 3.818861 4.900008 6 7 8 9 10 6 C 0.000000 7 H 1.088563 0.000000 8 C 1.495680 2.208884 0.000000 9 H 2.182968 2.454329 1.097369 0.000000 10 H 2.115271 2.753187 1.125454 1.768414 0.000000 11 C 2.848031 3.887664 2.612703 3.471203 3.170789 12 H 3.893419 4.959412 3.477806 4.317679 3.818298 13 H 3.219458 4.121500 3.209997 3.892732 3.995650 14 C 2.568917 3.498528 1.567974 2.194840 2.176739 15 H 3.099748 3.839364 2.166522 2.306363 3.016763 16 H 3.437457 4.342645 2.189483 2.657463 2.344291 11 12 13 14 15 11 C 0.000000 12 H 1.127493 0.000000 13 H 1.088835 1.768076 0.000000 14 C 1.534009 2.164766 2.194870 0.000000 15 H 2.139429 2.748255 2.271912 1.140649 0.000000 16 H 2.235827 2.376581 3.017869 1.079973 1.744074 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 1.337564 -0.478239 0.357996 2 1 0 1.267268 -0.536109 1.459196 3 1 0 2.343480 -0.856154 0.089894 4 6 0 1.130068 0.936573 -0.123461 5 1 0 2.013339 1.507834 -0.394695 6 6 0 -0.078375 1.444619 -0.197606 7 1 0 -0.249964 2.465356 -0.534685 8 6 0 -1.282688 0.672603 0.239062 9 1 0 -2.226534 1.057522 -0.167399 10 1 0 -1.363160 0.800307 1.354348 11 6 0 0.237427 -1.384176 -0.294913 12 1 0 0.323191 -2.411287 0.162172 13 1 0 0.443749 -1.513421 -1.356180 14 6 0 -1.183133 -0.868653 -0.031422 15 1 0 -1.750032 -1.037163 -1.006774 16 1 0 -1.766518 -1.413249 0.696189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182300 4.5461594 2.5652907 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2249205751 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997439 0.006939 -0.007767 0.070763 Ang= 8.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.354569517333E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0002 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 -0.007230572 -0.008995095 -0.012739838 2 1 -0.001446706 0.000788712 -0.000330013 3 1 -0.002417810 -0.000111740 0.000227150 4 6 0.037494915 -0.001565150 0.004522514 5 1 0.002884686 -0.001232388 -0.000195959 6 6 -0.035354516 0.000464454 -0.000792229 7 1 -0.002529158 -0.001118770 -0.000608885 8 6 0.010088630 -0.011951848 0.015775607 9 1 -0.000597810 0.001214862 -0.003472878 10 1 -0.001163432 -0.000309923 -0.004840312 11 6 0.011904611 0.001329950 0.031388684 12 1 -0.002804195 0.006408609 -0.005459195 13 1 -0.001875286 0.001664689 -0.005842368 14 6 -0.016352563 0.012489991 -0.037338198 15 1 0.003909383 0.003185658 0.009814557 16 1 0.005489822 -0.002262013 0.009891363 ------------------------------------------------------------------- Cartesian Forces: Max 0.037494915 RMS 0.011949763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034549948 RMS 0.005060730 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.89D-02 DEPred=-2.48D-02 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-01 DXNew= 1.4270D+00 1.9551D+00 Trust test= 7.63D-01 RLast= 6.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00945 0.01345 0.01908 0.02039 Eigenvalues --- 0.02671 0.03096 0.03725 0.04775 0.04950 Eigenvalues --- 0.05211 0.06067 0.06170 0.07520 0.08168 Eigenvalues --- 0.08561 0.09398 0.09712 0.10337 0.10793 Eigenvalues --- 0.12282 0.12410 0.15989 0.15993 0.19600 Eigenvalues --- 0.20241 0.21803 0.25570 0.27866 0.31392 Eigenvalues --- 0.32509 0.32627 0.32934 0.32969 0.33034 Eigenvalues --- 0.33060 0.34041 0.35332 0.35478 0.38616 Eigenvalues --- 0.48296 0.50882 RFO step: Lambda=-1.19722009D-02 EMin= 2.95902234D-03 Quartic linear search produced a step of 0.12767. Iteration 1 RMS(Cart)= 0.02894338 RMS(Int)= 0.00223030 Iteration 2 RMS(Cart)= 0.00186919 RMS(Int)= 0.00145625 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00145625 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08807 -0.00032 0.00114 0.00173 0.00287 2.09094 R2 2.09288 -0.00237 0.00052 -0.00564 -0.00513 2.08775 R3 2.85126 -0.00727 0.00584 -0.00447 0.00177 2.85303 R4 2.96230 -0.01469 0.00956 -0.08389 -0.07457 2.88773 R5 2.05283 0.00061 0.00056 -0.00087 -0.00032 2.05252 R6 2.48119 0.03455 -0.00906 0.11194 0.10268 2.58387 R7 2.05709 0.00075 0.00069 -0.00003 0.00066 2.05774 R8 2.82643 -0.00119 0.00581 0.00808 0.01326 2.83968 R9 2.07373 0.00156 0.00064 0.00814 0.00878 2.08250 R10 2.12680 -0.00474 0.00210 -0.01144 -0.00934 2.11746 R11 2.96304 -0.01161 0.00489 -0.06088 -0.05574 2.90730 R12 2.13065 -0.00869 0.00057 -0.02600 -0.02544 2.10522 R13 2.05760 0.00513 0.00305 0.01977 0.02281 2.08041 R14 2.89886 -0.00092 0.00016 -0.00188 -0.00130 2.89756 R15 2.15551 -0.01081 0.00009 -0.03236 -0.03227 2.12325 R16 2.04085 0.00756 0.00350 0.02838 0.03189 2.07274 A1 1.85581 0.00093 -0.00095 0.00345 0.00206 1.85787 A2 1.93732 -0.00109 -0.00643 -0.01823 -0.02371 1.91361 A3 1.91790 -0.00121 0.00326 -0.00370 -0.00015 1.91775 A4 1.94726 -0.00122 -0.00155 -0.00149 -0.00351 1.94375 A5 1.91707 -0.00014 0.00300 -0.00376 -0.00014 1.91693 A6 1.88861 0.00265 0.00298 0.02299 0.02466 1.91327 A7 2.04987 -0.00095 -0.00356 -0.00180 -0.00533 2.04454 A8 2.10298 -0.00424 0.00162 -0.02128 -0.01986 2.08313 A9 2.13030 0.00520 0.00199 0.02317 0.02517 2.15547 A10 2.12397 0.00492 0.00172 0.02049 0.02271 2.14668 A11 2.12336 -0.00459 0.00141 -0.02294 -0.02275 2.10061 A12 2.03475 -0.00027 -0.00299 0.00323 0.00075 2.03549 A13 1.98598 -0.00218 -0.00292 -0.02941 -0.03263 1.95335 A14 1.86327 0.00121 -0.00830 0.00735 -0.00192 1.86135 A15 1.98874 -0.00123 -0.00300 -0.00568 -0.00912 1.97962 A16 1.83978 0.00008 -0.00119 0.00323 0.00163 1.84141 A17 1.91294 0.00137 -0.00267 -0.00728 -0.01100 1.90194 A18 1.86191 0.00106 0.02073 0.03814 0.05883 1.92074 A19 1.87993 -0.00076 0.00543 0.00972 0.01341 1.89333 A20 1.91939 -0.00182 0.00178 -0.02046 -0.02048 1.89891 A21 1.96508 0.00406 0.00250 0.02781 0.02839 1.99346 A22 1.84688 0.00109 0.00044 0.00684 0.00884 1.85572 A23 1.88278 0.00017 0.01265 0.03219 0.04312 1.92590 A24 1.96360 -0.00280 -0.02002 -0.05326 -0.07218 1.89142 A25 2.00288 0.00487 0.00347 0.02019 0.01901 2.02189 A26 1.83503 0.00009 0.00510 0.03764 0.03881 1.87383 A27 1.92320 -0.00039 0.00217 -0.01540 -0.01978 1.90342 A28 1.83767 0.00177 0.01807 0.05536 0.07141 1.90909 A29 2.03364 -0.00749 -0.02355 -0.09837 -0.12166 1.91198 A30 1.80609 0.00180 0.00147 0.02226 0.02800 1.83409 D1 1.76872 0.00005 -0.00139 0.00695 0.00565 1.77437 D2 -1.36568 -0.00141 -0.00453 -0.00676 -0.01138 -1.37705 D3 -0.29772 0.00039 0.00544 0.01556 0.02051 -0.27721 D4 2.85107 -0.00106 0.00230 0.00185 0.00348 2.85455 D5 -2.40864 -0.00042 0.00074 0.00602 0.00643 -2.40221 D6 0.74015 -0.00187 -0.00240 -0.00769 -0.01059 0.72955 D7 -0.90915 -0.00148 -0.00707 -0.02509 -0.03261 -0.94176 D8 -2.91399 -0.00141 -0.01127 -0.02787 -0.03956 -2.95355 D9 1.16444 0.00064 0.01245 0.03749 0.04970 1.21414 D10 1.12661 -0.00115 -0.00472 -0.02527 -0.03028 1.09633 D11 -0.87823 -0.00108 -0.00891 -0.02805 -0.03723 -0.91546 D12 -3.08298 0.00098 0.01481 0.03731 0.05203 -3.03095 D13 -3.02703 -0.00106 -0.00303 -0.01489 -0.01883 -3.04586 D14 1.25133 -0.00099 -0.00723 -0.01767 -0.02579 1.22554 D15 -0.95343 0.00106 0.01650 0.04769 0.06348 -0.88996 D16 3.13310 0.00156 0.00232 0.01430 0.01692 -3.13316 D17 0.04373 0.00017 -0.00014 -0.00426 -0.00418 0.03955 D18 -0.00096 0.00007 -0.00087 0.00006 -0.00110 -0.00206 D19 -3.09033 -0.00133 -0.00333 -0.01849 -0.02220 -3.11254 D20 -2.81042 0.00167 0.00041 0.01538 0.01529 -2.79512 D21 1.45079 0.00200 0.00948 0.02288 0.03185 1.48264 D22 -0.59992 0.00060 -0.00912 -0.02577 -0.03454 -0.63446 D23 0.38086 0.00019 -0.00211 -0.00282 -0.00520 0.37566 D24 -1.64112 0.00051 0.00696 0.00468 0.01136 -1.62976 D25 2.59135 -0.00089 -0.01163 -0.04397 -0.05502 2.53633 D26 0.30230 0.00537 0.01991 0.09343 0.11326 0.41555 D27 -1.70814 0.00065 -0.00564 -0.00828 -0.01496 -1.72310 D28 2.63938 -0.00129 -0.01057 -0.04594 -0.05781 2.58157 D29 2.55036 0.00257 0.01066 0.04246 0.05365 2.60401 D30 0.53992 -0.00215 -0.01488 -0.05925 -0.07456 0.46536 D31 -1.39574 -0.00408 -0.01981 -0.09692 -0.11741 -1.51315 D32 -1.74920 0.00388 0.01833 0.06255 0.08132 -1.66788 D33 2.52355 -0.00084 -0.00722 -0.03917 -0.04689 2.47666 D34 0.58789 -0.00277 -0.01214 -0.07683 -0.08974 0.49814 D35 0.44649 -0.00346 -0.02478 -0.09086 -0.11661 0.32988 D36 2.45540 0.00030 -0.00746 0.00068 -0.00560 2.44979 D37 -1.83834 -0.00021 -0.00317 0.01383 0.00665 -1.83169 D38 2.51842 -0.00187 -0.00983 -0.04133 -0.05029 2.46812 D39 -1.75586 0.00189 0.00750 0.05022 0.06071 -1.69515 D40 0.23359 0.00138 0.01179 0.06337 0.07297 0.30655 D41 -1.73429 -0.00201 -0.01152 -0.04304 -0.05546 -1.78975 D42 0.27461 0.00175 0.00580 0.04851 0.05555 0.33016 D43 2.26406 0.00124 0.01009 0.06165 0.06780 2.33187 Item Value Threshold Converged? Maximum Force 0.034550 0.000450 NO RMS Force 0.005061 0.000300 NO Maximum Displacement 0.122123 0.001800 NO RMS Displacement 0.029448 0.001200 NO Predicted change in Energy=-6.919695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450419 0.090694 0.398101 2 1 0 1.470039 0.170920 1.501491 3 1 0 2.503959 0.092857 0.065519 4 6 0 0.688002 1.257519 -0.182082 5 1 0 1.271898 2.070819 -0.603176 6 6 0 -0.679107 1.239654 -0.165701 7 1 0 -1.287618 2.044950 -0.574283 8 6 0 -1.416077 0.094299 0.469223 9 1 0 -2.457288 0.027847 0.114401 10 1 0 -1.486662 0.325125 1.563429 11 6 0 0.778770 -1.217997 -0.015863 12 1 0 1.294508 -2.058806 0.501945 13 1 0 0.939088 -1.373548 -1.093869 14 6 0 -0.728690 -1.266144 0.260407 15 1 0 -1.248434 -1.776635 -0.594978 16 1 0 -0.921826 -1.902613 1.132576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106477 0.000000 3 H 1.104790 1.771186 0.000000 4 C 1.509760 2.150976 2.171508 0.000000 5 H 2.226055 2.842270 2.424347 1.086145 0.000000 6 C 2.484525 2.922422 3.391241 1.367323 2.165326 7 H 3.501642 3.927531 4.312316 2.162624 2.559810 8 C 2.867381 3.066124 3.940769 2.490868 3.504551 9 H 3.918496 4.167540 4.961914 3.390109 4.312247 10 H 3.168501 2.961368 4.268810 2.940295 3.918071 11 C 1.528120 2.170094 2.168233 2.482750 3.377043 12 H 2.157647 2.449813 2.506570 3.440023 4.274998 13 H 2.152077 3.066461 2.437897 2.795874 3.495025 14 C 2.570698 2.905143 3.512105 2.927745 3.985404 15 H 3.428838 3.946929 4.244020 3.623031 4.599461 16 H 3.184379 3.186951 4.105668 3.782367 4.859364 6 7 8 9 10 6 C 0.000000 7 H 1.088911 0.000000 8 C 1.502695 2.215953 0.000000 9 H 2.169991 2.431279 1.102014 0.000000 10 H 2.116223 2.750860 1.120514 1.769229 0.000000 11 C 2.861452 3.902387 2.602841 3.470039 3.163475 12 H 3.901377 4.966534 3.461821 4.310486 3.813763 13 H 3.210743 4.112702 3.185064 3.867711 3.978817 14 C 2.542253 3.460123 1.538476 2.164205 2.191923 15 H 3.099421 3.821843 2.158940 2.284886 3.022064 16 H 3.408559 4.316298 2.161476 2.668520 2.338266 11 12 13 14 15 11 C 0.000000 12 H 1.114033 0.000000 13 H 1.100906 1.772716 0.000000 14 C 1.533323 2.186318 2.151065 0.000000 15 H 2.181056 2.783777 2.279610 1.123574 0.000000 16 H 2.163247 2.309595 2.949570 1.096846 1.762664 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 1.420674 -0.072876 0.344280 2 1 0 1.374638 -0.124369 1.448598 3 1 0 2.488708 -0.148086 0.071869 4 6 0 0.822866 1.230439 -0.128341 5 1 0 1.514186 2.017928 -0.414083 6 6 0 -0.536845 1.361531 -0.188131 7 1 0 -1.030581 2.271049 -0.526849 8 6 0 -1.428544 0.238243 0.260407 9 1 0 -2.445004 0.328705 -0.155599 10 1 0 -1.547994 0.346409 1.369272 11 6 0 0.647115 -1.242412 -0.263125 12 1 0 1.037822 -2.189483 0.174453 13 1 0 0.862281 -1.288051 -1.341835 14 6 0 -0.872377 -1.156016 -0.076683 15 1 0 -1.383537 -1.503002 -1.015157 16 1 0 -1.187849 -1.864558 0.698893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6318924 4.5426911 2.5638395 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2511396914 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988431 -0.001818 -0.001261 -0.151655 Ang= -17.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.631767089772E-04 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0000 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 -0.003765972 0.009899612 -0.003498519 2 1 0.000050433 0.001243108 0.001335151 3 1 0.000456078 0.001051411 0.000018536 4 6 -0.031822431 -0.003294152 0.003086465 5 1 -0.002624946 -0.001968561 0.000978635 6 6 0.033114030 0.000045065 -0.000444485 7 1 0.002920973 -0.002404031 0.000884685 8 6 0.005123344 0.006089490 0.003702398 9 1 -0.001399479 0.001668030 -0.001456169 10 1 0.000247699 -0.002440178 -0.003171270 11 6 0.001278386 -0.006886894 0.001630409 12 1 -0.003116974 0.001223229 -0.002057467 13 1 0.001657036 -0.000980038 -0.003875202 14 6 -0.006445910 -0.003187060 -0.005798623 15 1 0.005213702 0.002213985 0.004442697 16 1 -0.000885970 -0.002273017 0.004222760 ------------------------------------------------------------------- Cartesian Forces: Max 0.033114030 RMS 0.007405613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036499466 RMS 0.004450204 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.61D-03 DEPred=-6.92D-03 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 2.4000D+00 1.2589D+00 Trust test= 5.22D-01 RLast= 4.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00933 0.01325 0.01919 0.02028 Eigenvalues --- 0.02793 0.03161 0.03704 0.04747 0.04835 Eigenvalues --- 0.05235 0.05931 0.06060 0.07529 0.08534 Eigenvalues --- 0.08734 0.09492 0.09939 0.10381 0.10939 Eigenvalues --- 0.12237 0.12480 0.15992 0.16045 0.19731 Eigenvalues --- 0.20469 0.21704 0.25512 0.27885 0.31060 Eigenvalues --- 0.32500 0.32626 0.32922 0.32968 0.33030 Eigenvalues --- 0.33039 0.34109 0.35225 0.35480 0.46223 Eigenvalues --- 0.50754 0.61068 RFO step: Lambda=-2.16502154D-03 EMin= 2.79958101D-03 Quartic linear search produced a step of -0.28636. Iteration 1 RMS(Cart)= 0.01520363 RMS(Int)= 0.00033415 Iteration 2 RMS(Cart)= 0.00013972 RMS(Int)= 0.00030845 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09094 0.00142 -0.00082 0.00310 0.00228 2.09321 R2 2.08775 0.00043 0.00147 -0.00269 -0.00123 2.08653 R3 2.85303 -0.00637 -0.00051 -0.01622 -0.01687 2.83616 R4 2.88773 0.00567 0.02135 -0.01166 0.00976 2.89749 R5 2.05252 -0.00326 0.00009 -0.00488 -0.00478 2.04773 R6 2.58387 -0.03650 -0.02940 -0.03467 -0.06405 2.51982 R7 2.05774 -0.00374 -0.00019 -0.00563 -0.00582 2.05192 R8 2.83968 -0.00254 -0.00380 -0.00453 -0.00816 2.83152 R9 2.08250 0.00169 -0.00251 0.00620 0.00368 2.08619 R10 2.11746 -0.00362 0.00267 -0.01461 -0.01194 2.10552 R11 2.90730 0.00113 0.01596 -0.03159 -0.01566 2.89164 R12 2.10522 -0.00332 0.00728 -0.02077 -0.01348 2.09173 R13 2.08041 0.00417 -0.00653 0.01895 0.01242 2.09283 R14 2.89756 -0.00078 0.00037 -0.00049 -0.00020 2.89736 R15 2.12325 -0.00680 0.00924 -0.03224 -0.02300 2.10024 R16 2.07274 0.00483 -0.00913 0.02433 0.01520 2.08794 A1 1.85787 0.00001 -0.00059 0.00174 0.00114 1.85900 A2 1.91361 -0.00197 0.00679 -0.01788 -0.01131 1.90230 A3 1.91775 0.00124 0.00004 0.00466 0.00466 1.92240 A4 1.94375 -0.00025 0.00100 -0.00784 -0.00677 1.93698 A5 1.91693 -0.00059 0.00004 0.00532 0.00526 1.92219 A6 1.91327 0.00151 -0.00706 0.01359 0.00678 1.92005 A7 2.04454 -0.00056 0.00153 -0.00664 -0.00510 2.03944 A8 2.08313 0.00323 0.00569 -0.00237 0.00333 2.08645 A9 2.15547 -0.00266 -0.00721 0.00894 0.00175 2.15722 A10 2.14668 -0.00283 -0.00650 0.00624 -0.00040 2.14629 A11 2.10061 0.00349 0.00651 0.00011 0.00693 2.10754 A12 2.03549 -0.00069 -0.00021 -0.00603 -0.00638 2.02911 A13 1.95335 -0.00127 0.00934 -0.03048 -0.02111 1.93224 A14 1.86135 -0.00024 0.00055 0.01181 0.01263 1.87398 A15 1.97962 0.00208 0.00261 0.00548 0.00824 1.98786 A16 1.84141 0.00047 -0.00047 0.00315 0.00278 1.84419 A17 1.90194 -0.00023 0.00315 0.00290 0.00633 1.90827 A18 1.92074 -0.00093 -0.01685 0.00766 -0.00928 1.91146 A19 1.89333 0.00347 -0.00384 0.01878 0.01525 1.90858 A20 1.89891 0.00044 0.00586 -0.00728 -0.00111 1.89781 A21 1.99346 -0.00476 -0.00813 -0.00208 -0.00988 1.98358 A22 1.85572 -0.00108 -0.00253 0.00027 -0.00256 1.85315 A23 1.92590 0.00045 -0.01235 0.00140 -0.01049 1.91542 A24 1.89142 0.00167 0.02067 -0.01122 0.00925 1.90067 A25 2.02189 -0.00539 -0.00544 -0.00376 -0.00817 2.01372 A26 1.87383 0.00386 -0.01111 0.03122 0.02087 1.89470 A27 1.90342 0.00064 0.00566 -0.00806 -0.00111 1.90230 A28 1.90909 -0.00158 -0.02045 0.00427 -0.01554 1.89354 A29 1.91198 0.00340 0.03484 -0.03795 -0.00313 1.90885 A30 1.83409 -0.00052 -0.00802 0.01800 0.00897 1.84307 D1 1.77437 -0.00054 -0.00162 -0.00150 -0.00308 1.77130 D2 -1.37705 0.00064 0.00326 -0.00905 -0.00575 -1.38281 D3 -0.27721 0.00083 -0.00587 0.01233 0.00653 -0.27068 D4 2.85455 0.00201 -0.00100 0.00478 0.00385 2.85840 D5 -2.40221 0.00070 -0.00184 0.00156 -0.00022 -2.40243 D6 0.72955 0.00188 0.00303 -0.00599 -0.00290 0.72666 D7 -0.94176 0.00052 0.00934 0.00055 0.01003 -0.93174 D8 -2.95355 -0.00029 0.01133 -0.00594 0.00545 -2.94810 D9 1.21414 0.00043 -0.01423 0.01520 0.00099 1.21513 D10 1.09633 0.00093 0.00867 0.00852 0.01730 1.11362 D11 -0.91546 0.00012 0.01066 0.00202 0.01272 -0.90274 D12 -3.03095 0.00083 -0.01490 0.02317 0.00826 -3.02269 D13 -3.04586 0.00122 0.00539 0.01114 0.01678 -3.02908 D14 1.22554 0.00041 0.00738 0.00464 0.01220 1.23774 D15 -0.88996 0.00113 -0.01818 0.02579 0.00775 -0.88221 D16 -3.13316 -0.00145 -0.00485 0.01166 0.00682 -3.12634 D17 0.03955 -0.00022 0.00120 -0.00066 0.00052 0.04007 D18 -0.00206 -0.00018 0.00032 0.00351 0.00391 0.00185 D19 -3.11254 0.00105 0.00636 -0.00881 -0.00238 -3.11492 D20 -2.79512 -0.00214 -0.00438 0.00530 0.00109 -2.79403 D21 1.48264 -0.00191 -0.00912 0.01040 0.00149 1.48412 D22 -0.63446 -0.00185 0.00989 -0.01067 -0.00083 -0.63529 D23 0.37566 -0.00094 0.00149 -0.00647 -0.00489 0.37078 D24 -1.62976 -0.00071 -0.00325 -0.00137 -0.00449 -1.63425 D25 2.53633 -0.00065 0.01576 -0.02244 -0.00680 2.52953 D26 0.41555 -0.00202 -0.03243 0.02623 -0.00610 0.40945 D27 -1.72310 0.00071 0.00428 -0.00095 0.00367 -1.71943 D28 2.58157 -0.00097 0.01655 -0.03395 -0.01718 2.56439 D29 2.60401 -0.00235 -0.01536 -0.00749 -0.02289 2.58112 D30 0.46536 0.00039 0.02135 -0.03467 -0.01312 0.45224 D31 -1.51315 -0.00130 0.03362 -0.06767 -0.03397 -1.54712 D32 -1.66788 -0.00243 -0.02329 0.00216 -0.02114 -1.68902 D33 2.47666 0.00030 0.01343 -0.02502 -0.01137 2.46529 D34 0.49814 -0.00138 0.02570 -0.05802 -0.03221 0.46593 D35 0.32988 -0.00138 0.03339 -0.03861 -0.00492 0.32496 D36 2.44979 -0.00135 0.00160 0.00323 0.00467 2.45447 D37 -1.83169 -0.00096 -0.00191 0.00621 0.00516 -1.82652 D38 2.46812 0.00008 0.01440 -0.01434 -0.00004 2.46808 D39 -1.69515 0.00011 -0.01739 0.02749 0.00955 -1.68560 D40 0.30655 0.00049 -0.02089 0.03048 0.01004 0.31659 D41 -1.78975 0.00000 0.01588 -0.01970 -0.00364 -1.79339 D42 0.33016 0.00003 -0.01591 0.02213 0.00595 0.33612 D43 2.33187 0.00041 -0.01942 0.02512 0.00645 2.33831 Item Value Threshold Converged? Maximum Force 0.036499 0.000450 NO RMS Force 0.004450 0.000300 NO Maximum Displacement 0.044795 0.001800 NO RMS Displacement 0.015219 0.001200 NO Predicted change in Energy=-1.805615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438402 0.095530 0.392597 2 1 0 1.459453 0.184086 1.496532 3 1 0 2.489939 0.112561 0.056280 4 6 0 0.673526 1.254932 -0.175948 5 1 0 1.255748 2.067249 -0.594728 6 6 0 -0.659640 1.235379 -0.158000 7 1 0 -1.267966 2.036913 -0.566059 8 6 0 -1.400794 0.093816 0.468627 9 1 0 -2.439369 0.051551 0.096723 10 1 0 -1.480258 0.307443 1.559261 11 6 0 0.774028 -1.223689 -0.018772 12 1 0 1.275151 -2.063887 0.499075 13 1 0 0.942237 -1.384219 -1.101567 14 6 0 -0.732714 -1.267167 0.261579 15 1 0 -1.234268 -1.782127 -0.586048 16 1 0 -0.922495 -1.899433 1.147586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107681 0.000000 3 H 1.104142 1.772383 0.000000 4 C 1.500831 2.135786 2.158310 0.000000 5 H 2.212656 2.821553 2.401633 1.083613 0.000000 6 C 2.450346 2.886737 3.350595 1.333430 2.133413 7 H 3.465894 3.889224 4.267586 2.129101 2.524059 8 C 2.840215 3.040683 3.912568 2.463021 3.475972 9 H 3.889291 4.144616 4.929852 3.348520 4.265563 10 H 3.150331 2.942966 4.249635 2.923605 3.901578 11 C 1.533283 2.178941 2.176132 2.485633 3.375507 12 H 2.168195 2.466226 2.531542 3.439792 4.273530 13 H 2.160639 3.078507 2.444656 2.809643 3.502542 14 C 2.566682 2.904624 3.511594 2.920604 3.975622 15 H 3.409767 3.931827 4.227547 3.609929 4.584534 16 H 3.181780 3.183786 4.108987 3.774791 4.849223 6 7 8 9 10 6 C 0.000000 7 H 1.085831 0.000000 8 C 1.498378 2.205413 0.000000 9 H 2.152618 2.398568 1.103964 0.000000 10 H 2.117419 2.748295 1.114196 1.767595 0.000000 11 C 2.849878 3.885973 2.589060 3.459118 3.149024 12 H 3.880763 4.941510 3.437629 4.293556 3.786750 13 H 3.212261 4.108030 3.184320 3.864272 3.976205 14 C 2.538528 3.447960 1.530188 2.163069 2.173061 15 H 3.101413 3.819242 2.158526 2.298004 3.004856 16 H 3.405979 4.307059 2.159351 2.685435 2.313196 11 12 13 14 15 11 C 0.000000 12 H 1.106898 0.000000 13 H 1.107478 1.770546 0.000000 14 C 1.533218 2.173175 2.162713 0.000000 15 H 2.160302 2.748466 2.271842 1.111401 0.000000 16 H 2.166843 2.297229 2.966709 1.104892 1.765347 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 1.377324 -0.303854 0.341875 2 1 0 1.324836 -0.334647 1.447883 3 1 0 2.419641 -0.546624 0.070272 4 6 0 1.006687 1.072977 -0.126588 5 1 0 1.820933 1.728728 -0.411561 6 6 0 -0.278504 1.423246 -0.186853 7 1 0 -0.609695 2.398704 -0.530107 8 6 0 -1.352229 0.476498 0.255776 9 1 0 -2.326967 0.761833 -0.176897 10 1 0 -1.466164 0.594471 1.357834 11 6 0 0.420068 -1.338686 -0.261236 12 1 0 0.628421 -2.332167 0.180133 13 1 0 0.632751 -1.431386 -1.344140 14 6 0 -1.060977 -0.989045 -0.074121 15 1 0 -1.606788 -1.257460 -1.004312 16 1 0 -1.491185 -1.628270 0.717775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6644239 4.5978253 2.5890360 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6739004476 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996291 0.001341 0.000671 0.086033 Ang= 9.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.170209258465E-02 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9999 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 0.000976763 0.002637469 -0.000609464 2 1 0.000483918 -0.000279559 0.001267263 3 1 0.001039751 -0.000313780 0.000169092 4 6 0.004813028 0.000392314 -0.000278372 5 1 0.000002202 0.000475008 -0.000207670 6 6 -0.004619684 0.002195819 -0.001041881 7 1 -0.000095891 0.000108477 -0.000041029 8 6 -0.002592188 0.005138359 0.002891022 9 1 -0.001785963 0.000394538 -0.000609320 10 1 -0.000236112 -0.000564797 -0.000287146 11 6 0.002871494 -0.002836307 -0.000464082 12 1 -0.000172994 -0.000085333 -0.000541319 13 1 0.000608382 -0.000054758 -0.000504405 14 6 -0.001544076 -0.006596281 -0.001789652 15 1 0.000732880 -0.000012116 0.000945114 16 1 -0.000481511 -0.000599052 0.001101849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006596281 RMS 0.001924596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007610097 RMS 0.001311744 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.64D-03 DEPred=-1.81D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.4000D+00 3.5840D-01 Trust test= 9.08D-01 RLast= 1.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00929 0.01321 0.01924 0.02028 Eigenvalues --- 0.02769 0.03206 0.03708 0.04759 0.04842 Eigenvalues --- 0.05212 0.05914 0.06092 0.07677 0.08509 Eigenvalues --- 0.08847 0.09530 0.09977 0.10380 0.11374 Eigenvalues --- 0.12122 0.12451 0.16000 0.16228 0.19789 Eigenvalues --- 0.20496 0.21665 0.26103 0.26550 0.29981 Eigenvalues --- 0.32532 0.32641 0.32926 0.32973 0.33033 Eigenvalues --- 0.33094 0.35165 0.35464 0.35513 0.48563 Eigenvalues --- 0.50724 0.67432 RFO step: Lambda=-5.02515771D-04 EMin= 2.79167886D-03 Quartic linear search produced a step of -0.09266. Iteration 1 RMS(Cart)= 0.01092280 RMS(Int)= 0.00006932 Iteration 2 RMS(Cart)= 0.00006462 RMS(Int)= 0.00001431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09321 0.00125 -0.00021 0.00345 0.00324 2.09645 R2 2.08653 0.00093 0.00011 0.00171 0.00182 2.08835 R3 2.83616 0.00176 0.00156 -0.00314 -0.00158 2.83458 R4 2.89749 0.00368 -0.00090 0.00833 0.00743 2.90491 R5 2.04773 0.00044 0.00044 -0.00064 -0.00020 2.04753 R6 2.51982 0.00591 0.00593 0.00101 0.00694 2.52676 R7 2.05192 0.00015 0.00054 -0.00165 -0.00111 2.05081 R8 2.83152 0.00248 0.00076 0.00013 0.00087 2.83240 R9 2.08619 0.00187 -0.00034 0.00573 0.00539 2.09158 R10 2.10552 -0.00037 0.00111 -0.00542 -0.00432 2.10121 R11 2.89164 0.00761 0.00145 0.03560 0.03706 2.92870 R12 2.09173 -0.00027 0.00125 -0.00523 -0.00399 2.08775 R13 2.09283 0.00059 -0.00115 0.00415 0.00300 2.09583 R14 2.89736 0.00482 0.00002 0.01395 0.01398 2.91134 R15 2.10024 -0.00105 0.00213 -0.00989 -0.00776 2.09249 R16 2.08794 0.00131 -0.00141 0.00677 0.00536 2.09330 A1 1.85900 -0.00017 -0.00011 -0.00305 -0.00317 1.85583 A2 1.90230 0.00002 0.00105 0.00166 0.00274 1.90503 A3 1.92240 -0.00023 -0.00043 -0.00463 -0.00510 1.91730 A4 1.93698 0.00025 0.00063 0.00283 0.00345 1.94043 A5 1.92219 -0.00036 -0.00049 -0.00321 -0.00370 1.91849 A6 1.92005 0.00047 -0.00063 0.00605 0.00542 1.92547 A7 2.03944 0.00003 0.00047 -0.00041 0.00005 2.03949 A8 2.08645 0.00051 -0.00031 0.00501 0.00470 2.09115 A9 2.15722 -0.00053 -0.00016 -0.00464 -0.00481 2.15241 A10 2.14629 0.00009 0.00004 -0.00175 -0.00172 2.14456 A11 2.10754 -0.00014 -0.00064 0.00259 0.00192 2.10946 A12 2.02911 0.00005 0.00059 -0.00061 -0.00003 2.02908 A13 1.93224 -0.00026 0.00196 -0.00644 -0.00448 1.92776 A14 1.87398 0.00050 -0.00117 0.01089 0.00973 1.88371 A15 1.98786 -0.00028 -0.00076 0.00106 0.00028 1.98814 A16 1.84419 -0.00015 -0.00026 0.00115 0.00089 1.84509 A17 1.90827 0.00062 -0.00059 0.00342 0.00284 1.91111 A18 1.91146 -0.00044 0.00086 -0.01013 -0.00927 1.90220 A19 1.90858 0.00015 -0.00141 0.00425 0.00285 1.91143 A20 1.89781 -0.00037 0.00010 -0.00767 -0.00756 1.89025 A21 1.98358 0.00028 0.00092 -0.00144 -0.00054 1.98303 A22 1.85315 -0.00015 0.00024 -0.00256 -0.00233 1.85082 A23 1.91542 -0.00011 0.00097 0.00033 0.00129 1.91671 A24 1.90067 0.00017 -0.00086 0.00692 0.00607 1.90675 A25 2.01372 -0.00053 0.00076 -0.00537 -0.00462 2.00909 A26 1.89470 0.00057 -0.00193 0.00916 0.00725 1.90196 A27 1.90230 -0.00011 0.00010 -0.00918 -0.00908 1.89323 A28 1.89354 -0.00021 0.00144 0.00085 0.00229 1.89583 A29 1.90885 0.00048 0.00029 0.00262 0.00286 1.91171 A30 1.84307 -0.00018 -0.00083 0.00276 0.00195 1.84501 D1 1.77130 0.00004 0.00028 0.00164 0.00191 1.77321 D2 -1.38281 0.00008 0.00053 -0.00277 -0.00227 -1.38508 D3 -0.27068 0.00009 -0.00060 0.00270 0.00210 -0.26858 D4 2.85840 0.00013 -0.00036 -0.00171 -0.00208 2.85632 D5 -2.40243 0.00006 0.00002 0.00073 0.00073 -2.40169 D6 0.72666 0.00010 0.00027 -0.00369 -0.00345 0.72320 D7 -0.93174 0.00019 -0.00093 0.00186 0.00092 -0.93082 D8 -2.94810 0.00050 -0.00050 0.00683 0.00631 -2.94180 D9 1.21513 0.00036 -0.00009 0.00447 0.00435 1.21948 D10 1.11362 -0.00038 -0.00160 -0.00657 -0.00817 1.10545 D11 -0.90274 -0.00007 -0.00118 -0.00161 -0.00278 -0.90552 D12 -3.02269 -0.00021 -0.00077 -0.00396 -0.00474 -3.02743 D13 -3.02908 0.00001 -0.00156 -0.00111 -0.00267 -3.03175 D14 1.23774 0.00032 -0.00113 0.00386 0.00272 1.24046 D15 -0.88221 0.00018 -0.00072 0.00150 0.00076 -0.88144 D16 -3.12634 0.00007 -0.00063 0.01422 0.01358 -3.11276 D17 0.04007 0.00005 -0.00005 0.00282 0.00275 0.04283 D18 0.00185 0.00012 -0.00036 0.00953 0.00916 0.01101 D19 -3.11492 0.00010 0.00022 -0.00188 -0.00167 -3.11659 D20 -2.79403 -0.00005 -0.00010 0.00818 0.00809 -2.78594 D21 1.48412 -0.00002 -0.00014 0.00404 0.00391 1.48803 D22 -0.63529 0.00036 0.00008 0.00845 0.00855 -0.62674 D23 0.37078 -0.00007 0.00045 -0.00247 -0.00203 0.36875 D24 -1.63425 -0.00004 0.00042 -0.00661 -0.00621 -1.64046 D25 2.52953 0.00034 0.00063 -0.00220 -0.00157 2.52796 D26 0.40945 -0.00012 0.00057 -0.01403 -0.01346 0.39599 D27 -1.71943 0.00008 -0.00034 -0.01847 -0.01881 -1.73824 D28 2.56439 0.00005 0.00159 -0.02176 -0.02014 2.54425 D29 2.58112 -0.00019 0.00212 -0.01906 -0.01694 2.56418 D30 0.45224 0.00001 0.00122 -0.02349 -0.02229 0.42995 D31 -1.54712 -0.00002 0.00315 -0.02679 -0.02362 -1.57075 D32 -1.68902 -0.00026 0.00196 -0.02140 -0.01945 -1.70846 D33 2.46529 -0.00006 0.00105 -0.02584 -0.02480 2.44050 D34 0.46593 -0.00009 0.00298 -0.02914 -0.02613 0.43980 D35 0.32496 -0.00021 0.00046 0.00662 0.00707 0.33203 D36 2.45447 0.00000 -0.00043 0.01552 0.01508 2.46955 D37 -1.82652 -0.00007 -0.00048 0.02063 0.02016 -1.80636 D38 2.46808 0.00010 0.00000 0.01138 0.01136 2.47945 D39 -1.68560 0.00031 -0.00088 0.02028 0.01938 -1.66622 D40 0.31659 0.00025 -0.00093 0.02539 0.02446 0.34106 D41 -1.79339 -0.00004 0.00034 0.01240 0.01273 -1.78065 D42 0.33612 0.00017 -0.00055 0.02130 0.02075 0.35687 D43 2.33831 0.00010 -0.00060 0.02642 0.02583 2.36415 Item Value Threshold Converged? Maximum Force 0.007610 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.042444 0.001800 NO RMS Displacement 0.010915 0.001200 NO Predicted change in Energy=-2.638175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441112 0.096214 0.389305 2 1 0 1.466966 0.176491 1.495489 3 1 0 2.493342 0.111925 0.051922 4 6 0 0.675096 1.257986 -0.170605 5 1 0 1.256018 2.071616 -0.588368 6 6 0 -0.661816 1.242817 -0.154024 7 1 0 -1.265200 2.043852 -0.568783 8 6 0 -1.410173 0.102385 0.467183 9 1 0 -2.447553 0.065596 0.083083 10 1 0 -1.499484 0.304705 1.556879 11 6 0 0.778697 -1.228368 -0.022661 12 1 0 1.284056 -2.068055 0.487335 13 1 0 0.950205 -1.380873 -1.107722 14 6 0 -0.734178 -1.277369 0.264227 15 1 0 -1.235487 -1.804587 -0.570539 16 1 0 -0.920617 -1.895395 1.164417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109394 0.000000 3 H 1.105107 1.772428 0.000000 4 C 1.499998 2.138354 2.160785 0.000000 5 H 2.211859 2.824616 2.404440 1.083508 0.000000 6 C 2.456056 2.896491 3.358028 1.337101 2.133928 7 H 3.469200 3.900383 4.271329 2.130934 2.521446 8 C 2.852355 3.056278 3.925552 2.467901 3.478596 9 H 3.900823 4.163009 4.941210 3.352177 4.265138 10 H 3.170773 2.969854 4.271383 2.936281 3.913675 11 C 1.537213 2.179936 2.177602 2.492905 3.381974 12 H 2.172173 2.467350 2.530666 3.444744 4.277242 13 H 2.159598 3.077195 2.440182 2.813796 3.504701 14 C 2.575706 2.911142 3.520241 2.933114 3.987919 15 H 3.420311 3.936546 4.238471 3.631753 4.607913 16 H 3.185132 3.178502 4.113647 3.777883 4.852543 6 7 8 9 10 6 C 0.000000 7 H 1.085243 0.000000 8 C 1.498840 2.205343 0.000000 9 H 2.151958 2.395075 1.106816 0.000000 10 H 2.123424 2.756440 1.111912 1.768639 0.000000 11 C 2.863405 3.896560 2.608065 3.477674 3.167865 12 H 3.893537 4.951956 3.459781 4.317498 3.810775 13 H 3.223647 4.114269 3.201838 3.880084 3.992774 14 C 2.555681 3.465024 1.549800 2.184495 2.181650 15 H 3.128779 3.848554 2.178056 2.322480 3.007443 16 H 3.413743 4.317452 2.171849 2.710407 2.308583 11 12 13 14 15 11 C 0.000000 12 H 1.104789 0.000000 13 H 1.109067 1.768582 0.000000 14 C 1.540616 2.179044 2.174880 0.000000 15 H 2.165441 2.745288 2.290272 1.107296 0.000000 16 H 2.177556 2.312754 2.987862 1.107727 1.765634 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 1.398023 -0.207035 0.340764 2 1 0 1.349160 -0.248170 1.448318 3 1 0 2.455510 -0.378926 0.069771 4 6 0 0.932148 1.141388 -0.122601 5 1 0 1.698285 1.852788 -0.407091 6 6 0 -0.376799 1.406807 -0.186239 7 1 0 -0.769069 2.355347 -0.538588 8 6 0 -1.389274 0.392109 0.251715 9 1 0 -2.377597 0.614550 -0.194134 10 1 0 -1.524391 0.495588 1.350525 11 6 0 0.516448 -1.312649 -0.262119 12 1 0 0.797440 -2.287888 0.174358 13 1 0 0.741503 -1.385510 -1.345665 14 6 0 -0.993153 -1.070809 -0.072073 15 1 0 -1.521123 -1.391808 -0.990937 16 1 0 -1.374080 -1.724830 0.736760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6217865 4.5756067 2.5675352 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3767323913 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999401 0.000646 0.000596 -0.034597 Ang= 3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185682185784E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9999 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 0.000073179 0.000318798 0.000588081 2 1 0.000269698 -0.000030660 0.000407289 3 1 0.000384179 -0.000033567 0.000084341 4 6 0.000086347 -0.000342376 -0.000417381 5 1 0.000108547 0.000479959 -0.000157020 6 6 0.000079635 -0.000209897 -0.000476451 7 1 -0.000125878 0.000399334 0.000307836 8 6 0.001193239 -0.003686635 -0.000433240 9 1 0.000352369 -0.000638146 -0.000118887 10 1 0.000095049 -0.000256039 -0.000212497 11 6 -0.001320849 0.000241652 -0.000711425 12 1 -0.000232298 -0.000314155 0.000100377 13 1 -0.000613208 -0.000139594 0.000421345 14 6 -0.000786836 0.002830079 0.000976127 15 1 0.000131774 0.000627823 0.000241385 16 1 0.000305053 0.000753424 -0.000599880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003686635 RMS 0.000815808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004638924 RMS 0.000599585 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.55D-04 DEPred=-2.64D-04 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.4000D+00 3.0269D-01 Trust test= 5.87D-01 RLast= 1.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00907 0.01327 0.01916 0.02028 Eigenvalues --- 0.02773 0.03243 0.03628 0.04751 0.04830 Eigenvalues --- 0.05189 0.05944 0.06097 0.07627 0.08589 Eigenvalues --- 0.08814 0.09185 0.09981 0.10424 0.11301 Eigenvalues --- 0.12431 0.15361 0.15989 0.16268 0.19781 Eigenvalues --- 0.20558 0.21761 0.26278 0.27001 0.30949 Eigenvalues --- 0.32569 0.32650 0.32926 0.33026 0.33072 Eigenvalues --- 0.33184 0.35231 0.35474 0.39729 0.49107 Eigenvalues --- 0.50592 0.67370 RFO step: Lambda=-6.19812596D-05 EMin= 2.70279150D-03 Quartic linear search produced a step of -0.29266. Iteration 1 RMS(Cart)= 0.00427140 RMS(Int)= 0.00000892 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09645 0.00041 -0.00095 0.00238 0.00143 2.09789 R2 2.08835 0.00034 -0.00053 0.00170 0.00116 2.08951 R3 2.83458 0.00024 0.00046 0.00054 0.00100 2.83559 R4 2.90491 0.00053 -0.00217 0.01210 0.00993 2.91484 R5 2.04753 0.00048 0.00006 0.00089 0.00094 2.04848 R6 2.52676 0.00028 -0.00203 0.00374 0.00171 2.52847 R7 2.05081 0.00025 0.00033 0.00009 0.00042 2.05123 R8 2.83240 0.00044 -0.00026 0.00208 0.00183 2.83422 R9 2.09158 -0.00027 -0.00158 0.00179 0.00021 2.09179 R10 2.10121 -0.00026 0.00126 -0.00169 -0.00043 2.10078 R11 2.92870 -0.00464 -0.01085 -0.00617 -0.01702 2.91168 R12 2.08775 0.00018 0.00117 -0.00064 0.00052 2.08827 R13 2.09583 -0.00049 -0.00088 0.00016 -0.00072 2.09511 R14 2.91134 -0.00153 -0.00409 0.00225 -0.00185 2.90949 R15 2.09249 -0.00054 0.00227 -0.00346 -0.00119 2.09130 R16 2.09330 -0.00096 -0.00157 0.00013 -0.00144 2.09186 A1 1.85583 -0.00025 0.00093 -0.00251 -0.00157 1.85426 A2 1.90503 0.00044 -0.00080 0.00274 0.00193 1.90696 A3 1.91730 0.00003 0.00149 -0.00057 0.00094 1.91824 A4 1.94043 0.00020 -0.00101 0.00271 0.00171 1.94214 A5 1.91849 0.00045 0.00108 0.00038 0.00146 1.91996 A6 1.92547 -0.00084 -0.00159 -0.00272 -0.00430 1.92117 A7 2.03949 0.00040 -0.00002 0.00192 0.00191 2.04140 A8 2.09115 -0.00043 -0.00138 -0.00002 -0.00139 2.08977 A9 2.15241 0.00003 0.00141 -0.00192 -0.00051 2.15190 A10 2.14456 0.00003 0.00050 -0.00109 -0.00059 2.14397 A11 2.10946 -0.00008 -0.00056 0.00113 0.00057 2.11003 A12 2.02908 0.00005 0.00001 -0.00009 -0.00009 2.02900 A13 1.92776 0.00029 0.00131 0.00014 0.00146 1.92921 A14 1.88371 0.00008 -0.00285 0.00299 0.00013 1.88385 A15 1.98814 0.00020 -0.00008 0.00249 0.00241 1.99055 A16 1.84509 0.00020 -0.00026 0.00057 0.00030 1.84539 A17 1.91111 -0.00059 -0.00083 -0.00189 -0.00272 1.90838 A18 1.90220 -0.00017 0.00271 -0.00444 -0.00173 1.90047 A19 1.91143 0.00007 -0.00083 0.00318 0.00235 1.91378 A20 1.89025 0.00038 0.00221 0.00078 0.00299 1.89324 A21 1.98303 0.00016 0.00016 -0.00030 -0.00014 1.98290 A22 1.85082 0.00007 0.00068 -0.00077 -0.00009 1.85073 A23 1.91671 -0.00032 -0.00038 -0.00152 -0.00190 1.91481 A24 1.90675 -0.00036 -0.00178 -0.00139 -0.00318 1.90357 A25 2.00909 0.00083 0.00135 0.00055 0.00190 2.01100 A26 1.90196 -0.00057 -0.00212 0.00011 -0.00202 1.89994 A27 1.89323 -0.00019 0.00266 -0.00262 0.00004 1.89326 A28 1.89583 -0.00008 -0.00067 -0.00003 -0.00070 1.89513 A29 1.91171 -0.00032 -0.00084 0.00021 -0.00061 1.91110 A30 1.84501 0.00030 -0.00057 0.00194 0.00136 1.84638 D1 1.77321 -0.00014 -0.00056 -0.00086 -0.00142 1.77179 D2 -1.38508 -0.00010 0.00066 -0.00169 -0.00101 -1.38609 D3 -0.26858 -0.00022 -0.00062 -0.00106 -0.00168 -0.27026 D4 2.85632 -0.00018 0.00061 -0.00189 -0.00128 2.85504 D5 -2.40169 -0.00035 -0.00021 -0.00152 -0.00173 -2.40342 D6 0.72320 -0.00031 0.00101 -0.00234 -0.00132 0.72188 D7 -0.93082 0.00014 -0.00027 -0.00057 -0.00083 -0.93165 D8 -2.94180 -0.00019 -0.00185 -0.00178 -0.00363 -2.94542 D9 1.21948 -0.00011 -0.00127 -0.00037 -0.00163 1.21785 D10 1.10545 0.00011 0.00239 -0.00372 -0.00133 1.10412 D11 -0.90552 -0.00022 0.00081 -0.00494 -0.00413 -0.90965 D12 -3.02743 -0.00013 0.00139 -0.00352 -0.00213 -3.02956 D13 -3.03175 0.00011 0.00078 -0.00187 -0.00109 -3.03284 D14 1.24046 -0.00022 -0.00080 -0.00309 -0.00388 1.23658 D15 -0.88144 -0.00014 -0.00022 -0.00167 -0.00189 -0.88333 D16 -3.11276 -0.00033 -0.00398 -0.00474 -0.00871 -3.12147 D17 0.04283 -0.00032 -0.00081 -0.00055 -0.00135 0.04148 D18 0.01101 -0.00028 -0.00268 -0.00558 -0.00825 0.00275 D19 -3.11659 -0.00027 0.00049 -0.00139 -0.00089 -3.11749 D20 -2.78594 0.00034 -0.00237 0.00284 0.00047 -2.78548 D21 1.48803 -0.00010 -0.00114 0.00040 -0.00075 1.48728 D22 -0.62674 -0.00008 -0.00250 0.00231 -0.00020 -0.62694 D23 0.36875 0.00035 0.00059 0.00677 0.00737 0.37612 D24 -1.64046 -0.00009 0.00182 0.00433 0.00615 -1.63431 D25 2.52796 -0.00006 0.00046 0.00624 0.00670 2.53466 D26 0.39599 0.00004 0.00394 -0.00638 -0.00244 0.39355 D27 -1.73824 0.00000 0.00551 -0.00681 -0.00130 -1.73954 D28 2.54425 0.00005 0.00590 -0.00776 -0.00187 2.54238 D29 2.56418 0.00010 0.00496 -0.00584 -0.00088 2.56329 D30 0.42995 0.00007 0.00652 -0.00627 0.00025 0.43020 D31 -1.57075 0.00011 0.00691 -0.00722 -0.00032 -1.57106 D32 -1.70846 -0.00008 0.00569 -0.00865 -0.00296 -1.71142 D33 2.44050 -0.00011 0.00726 -0.00908 -0.00182 2.43868 D34 0.43980 -0.00007 0.00765 -0.01003 -0.00239 0.43741 D35 0.33203 0.00029 -0.00207 0.00588 0.00381 0.33584 D36 2.46955 0.00007 -0.00441 0.00638 0.00197 2.47151 D37 -1.80636 0.00020 -0.00590 0.00878 0.00287 -1.80348 D38 2.47945 0.00026 -0.00333 0.00866 0.00534 2.48479 D39 -1.66622 0.00003 -0.00567 0.00917 0.00350 -1.66273 D40 0.34106 0.00017 -0.00716 0.01156 0.00440 0.34546 D41 -1.78065 -0.00004 -0.00373 0.00609 0.00236 -1.77829 D42 0.35687 -0.00027 -0.00607 0.00659 0.00052 0.35738 D43 2.36415 -0.00013 -0.00756 0.00899 0.00143 2.36557 Item Value Threshold Converged? Maximum Force 0.004639 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.015789 0.001800 NO RMS Displacement 0.004273 0.001200 NO Predicted change in Energy=-6.267974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444179 0.099004 0.391246 2 1 0 1.470368 0.179618 1.498158 3 1 0 2.497473 0.113469 0.055113 4 6 0 0.677056 1.259343 -0.171536 5 1 0 1.255957 2.074790 -0.589858 6 6 0 -0.660730 1.240619 -0.156049 7 1 0 -1.265458 2.043622 -0.565590 8 6 0 -1.407798 0.097839 0.464725 9 1 0 -2.444928 0.057241 0.080007 10 1 0 -1.498113 0.299407 1.554245 11 6 0 0.776239 -1.228186 -0.023034 12 1 0 1.278352 -2.071376 0.484985 13 1 0 0.942729 -1.381497 -1.108373 14 6 0 -0.735455 -1.274110 0.265330 15 1 0 -1.237677 -1.800797 -0.568388 16 1 0 -0.921211 -1.890046 1.166157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110153 0.000000 3 H 1.105723 1.772484 0.000000 4 C 1.500529 2.140801 2.162941 0.000000 5 H 2.213983 2.827978 2.409176 1.084008 0.000000 6 C 2.456310 2.898915 3.359956 1.338007 2.134882 7 H 3.469756 3.901066 4.274391 2.131604 2.521725 8 C 2.852924 3.059169 3.926725 2.469927 3.480815 9 H 3.901765 4.166014 4.942784 3.354864 4.267994 10 H 3.170144 2.971426 4.271613 2.937884 3.915874 11 C 1.542467 2.185807 2.183756 2.493931 3.385420 12 H 2.178723 2.475957 2.538620 3.447646 4.283279 13 H 2.166146 3.083745 2.450684 2.814655 3.508973 14 C 2.579167 2.915278 3.524399 2.933330 3.989010 15 H 3.423812 3.940325 4.243172 3.631550 4.608562 16 H 3.186201 3.180154 4.115324 3.776576 4.852172 6 7 8 9 10 6 C 0.000000 7 H 1.085465 0.000000 8 C 1.499806 2.206328 0.000000 9 H 2.153943 2.398678 1.106930 0.000000 10 H 2.124194 2.755017 1.111684 1.768751 0.000000 11 C 2.859645 3.894563 2.601205 3.469706 3.161333 12 H 3.891051 4.950544 3.452725 4.307880 3.804299 13 H 3.217684 4.111221 3.191873 3.867613 3.984054 14 C 2.550883 3.461022 1.540794 2.174658 2.172304 15 H 3.122996 3.844520 2.168198 2.308718 2.997375 16 H 3.408393 4.311751 2.163437 2.700622 2.297201 11 12 13 14 15 11 C 0.000000 12 H 1.105066 0.000000 13 H 1.108686 1.768436 0.000000 14 C 1.539637 2.176994 2.171380 0.000000 15 H 2.163597 2.741023 2.285075 1.106667 0.000000 16 H 2.175677 2.309752 2.984356 1.106965 1.765435 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 1.381583 -0.311951 0.341214 2 1 0 1.331602 -0.350231 1.449580 3 1 0 2.423036 -0.565452 0.069670 4 6 0 1.018234 1.067831 -0.123293 5 1 0 1.834701 1.721284 -0.408692 6 6 0 -0.268424 1.429495 -0.186328 7 1 0 -0.588775 2.407348 -0.531890 8 6 0 -1.354227 0.492086 0.251525 9 1 0 -2.324046 0.786196 -0.193723 10 1 0 -1.480677 0.604026 1.350306 11 6 0 0.411485 -1.347051 -0.264329 12 1 0 0.613859 -2.343582 0.168269 13 1 0 0.623817 -1.435075 -1.348926 14 6 0 -1.073113 -0.988343 -0.069960 15 1 0 -1.626152 -1.266450 -0.987302 16 1 0 -1.500593 -1.610457 0.739734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6359743 4.5660403 2.5693085 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3964194762 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999269 -0.000286 -0.000574 0.038212 Ang= -4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189573784451E-02 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9999 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 -0.001070322 -0.001849133 -0.000437844 2 1 0.000008047 -0.000218908 -0.000286975 3 1 -0.000283663 -0.000228883 0.000043009 4 6 -0.000748801 -0.000760324 -0.000098555 5 1 -0.000005764 0.000159553 0.000044102 6 6 0.000831775 0.000124335 0.000015865 7 1 -0.000056544 0.000101692 0.000114294 8 6 -0.000413133 0.000558831 -0.000023640 9 1 0.000025372 0.000036100 -0.000150620 10 1 -0.000134353 0.000374947 0.000139866 11 6 0.000633320 0.001954279 0.000141597 12 1 0.000028485 0.000232351 0.000076486 13 1 -0.000086205 0.000281392 0.000440383 14 6 0.000972189 -0.000542449 0.000366641 15 1 0.000033895 -0.000212904 -0.000221296 16 1 0.000265700 -0.000010879 -0.000163313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954279 RMS 0.000535535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002781075 RMS 0.000368225 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.89D-05 DEPred=-6.27D-05 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 2.4000D+00 9.4052D-02 Trust test= 6.21D-01 RLast= 3.14D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00247 0.00916 0.01319 0.01878 0.01969 Eigenvalues --- 0.02794 0.03226 0.03708 0.04750 0.04826 Eigenvalues --- 0.05174 0.05959 0.06051 0.07750 0.08409 Eigenvalues --- 0.08843 0.09888 0.10008 0.10421 0.11461 Eigenvalues --- 0.12434 0.15933 0.16192 0.19630 0.20477 Eigenvalues --- 0.21707 0.26067 0.26668 0.29345 0.30780 Eigenvalues --- 0.32452 0.32627 0.32776 0.32998 0.33027 Eigenvalues --- 0.35176 0.35460 0.36612 0.37858 0.49467 Eigenvalues --- 0.50686 0.68726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.12102663D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72230 0.27770 Iteration 1 RMS(Cart)= 0.00580273 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09789 -0.00030 -0.00040 0.00054 0.00014 2.09802 R2 2.08951 -0.00029 -0.00032 0.00034 0.00002 2.08953 R3 2.83559 -0.00017 -0.00028 0.00067 0.00039 2.83598 R4 2.91484 -0.00278 -0.00276 -0.00542 -0.00818 2.90666 R5 2.04848 0.00010 -0.00026 0.00079 0.00053 2.04901 R6 2.52847 -0.00085 -0.00048 -0.00086 -0.00133 2.52714 R7 2.05123 0.00006 -0.00012 0.00037 0.00025 2.05148 R8 2.83422 -0.00022 -0.00051 0.00118 0.00067 2.83490 R9 2.09179 0.00003 -0.00006 0.00039 0.00033 2.09212 R10 2.10078 0.00022 0.00012 0.00010 0.00022 2.10100 R11 2.91168 0.00089 0.00473 -0.00168 0.00305 2.91473 R12 2.08827 -0.00013 -0.00015 0.00007 -0.00008 2.08819 R13 2.09511 -0.00048 0.00020 -0.00107 -0.00087 2.09424 R14 2.90949 -0.00068 0.00051 -0.00213 -0.00162 2.90787 R15 2.09130 0.00025 0.00033 -0.00049 -0.00016 2.09113 R16 2.09186 -0.00017 0.00040 -0.00088 -0.00048 2.09138 A1 1.85426 0.00006 0.00044 -0.00125 -0.00082 1.85344 A2 1.90696 0.00010 -0.00053 0.00206 0.00153 1.90849 A3 1.91824 -0.00011 -0.00026 0.00001 -0.00025 1.91798 A4 1.94214 0.00003 -0.00047 0.00121 0.00074 1.94288 A5 1.91996 -0.00029 -0.00041 -0.00002 -0.00043 1.91953 A6 1.92117 0.00020 0.00120 -0.00194 -0.00075 1.92041 A7 2.04140 -0.00006 -0.00053 0.00080 0.00027 2.04167 A8 2.08977 0.00027 0.00038 0.00019 0.00057 2.09034 A9 2.15190 -0.00020 0.00014 -0.00097 -0.00083 2.15107 A10 2.14397 0.00015 0.00016 0.00016 0.00032 2.14430 A11 2.11003 -0.00024 -0.00016 -0.00007 -0.00023 2.10981 A12 2.02900 0.00008 0.00002 -0.00014 -0.00012 2.02888 A13 1.92921 0.00005 -0.00040 0.00046 0.00006 1.92927 A14 1.88385 -0.00006 -0.00004 -0.00107 -0.00110 1.88274 A15 1.99055 -0.00042 -0.00067 -0.00020 -0.00089 1.98966 A16 1.84539 -0.00007 -0.00008 0.00041 0.00032 1.84571 A17 1.90838 0.00025 0.00076 -0.00051 0.00026 1.90864 A18 1.90047 0.00026 0.00048 0.00097 0.00145 1.90192 A19 1.91378 -0.00025 -0.00065 0.00069 0.00004 1.91382 A20 1.89324 -0.00012 -0.00083 0.00197 0.00115 1.89439 A21 1.98290 0.00029 0.00004 -0.00038 -0.00036 1.98254 A22 1.85073 0.00013 0.00003 0.00075 0.00077 1.85150 A23 1.91481 -0.00003 0.00053 -0.00123 -0.00070 1.91411 A24 1.90357 -0.00003 0.00088 -0.00169 -0.00081 1.90277 A25 2.01100 -0.00012 -0.00053 0.00025 -0.00029 2.01070 A26 1.89994 0.00009 0.00056 -0.00021 0.00036 1.90030 A27 1.89326 0.00025 -0.00001 0.00205 0.00205 1.89531 A28 1.89513 -0.00005 0.00019 -0.00156 -0.00136 1.89377 A29 1.91110 -0.00016 0.00017 -0.00157 -0.00140 1.90970 A30 1.84638 -0.00001 -0.00038 0.00113 0.00075 1.84712 D1 1.77179 0.00009 0.00039 -0.00209 -0.00170 1.77010 D2 -1.38609 0.00008 0.00028 -0.00086 -0.00058 -1.38667 D3 -0.27026 -0.00007 0.00047 -0.00254 -0.00207 -0.27233 D4 2.85504 -0.00008 0.00035 -0.00131 -0.00096 2.85408 D5 -2.40342 0.00014 0.00048 -0.00199 -0.00151 -2.40494 D6 0.72188 0.00013 0.00037 -0.00076 -0.00040 0.72148 D7 -0.93165 0.00008 0.00023 -0.00559 -0.00536 -0.93702 D8 -2.94542 0.00012 0.00101 -0.00795 -0.00694 -2.95236 D9 1.21785 0.00006 0.00045 -0.00695 -0.00650 1.21135 D10 1.10412 -0.00008 0.00037 -0.00712 -0.00675 1.09737 D11 -0.90965 -0.00003 0.00115 -0.00948 -0.00833 -0.91798 D12 -3.02956 -0.00010 0.00059 -0.00848 -0.00789 -3.03745 D13 -3.03284 -0.00010 0.00030 -0.00692 -0.00661 -3.03945 D14 1.23658 -0.00006 0.00108 -0.00927 -0.00819 1.22839 D15 -0.88333 -0.00013 0.00052 -0.00828 -0.00775 -0.89108 D16 -3.12147 0.00018 0.00242 -0.00003 0.00239 -3.11908 D17 0.04148 0.00019 0.00038 0.00310 0.00348 0.04495 D18 0.00275 0.00017 0.00229 0.00130 0.00359 0.00634 D19 -3.11749 0.00018 0.00025 0.00443 0.00467 -3.11281 D20 -2.78548 0.00015 -0.00013 0.00365 0.00353 -2.78195 D21 1.48728 0.00024 0.00021 0.00352 0.00374 1.49102 D22 -0.62694 0.00022 0.00006 0.00319 0.00325 -0.62368 D23 0.37612 0.00016 -0.00205 0.00658 0.00454 0.38066 D24 -1.63431 0.00025 -0.00171 0.00646 0.00475 -1.62956 D25 2.53466 0.00023 -0.00186 0.00613 0.00427 2.53892 D26 0.39355 -0.00003 0.00068 -0.01109 -0.01040 0.38315 D27 -1.73954 0.00005 0.00036 -0.00906 -0.00869 -1.74824 D28 2.54238 -0.00012 0.00052 -0.01137 -0.01085 2.53153 D29 2.56329 -0.00007 0.00025 -0.01102 -0.01077 2.55252 D30 0.43020 0.00001 -0.00007 -0.00899 -0.00906 0.42114 D31 -1.57106 -0.00016 0.00009 -0.01131 -0.01122 -1.58228 D32 -1.71142 0.00013 0.00082 -0.01028 -0.00945 -1.72087 D33 2.43868 0.00021 0.00051 -0.00825 -0.00774 2.43093 D34 0.43741 0.00004 0.00066 -0.01056 -0.00990 0.42751 D35 0.33584 0.00014 -0.00106 0.01395 0.01289 0.34874 D36 2.47151 0.00014 -0.00055 0.01265 0.01211 2.48362 D37 -1.80348 0.00002 -0.00080 0.01230 0.01151 -1.79198 D38 2.48479 0.00000 -0.00148 0.01364 0.01216 2.49694 D39 -1.66273 -0.00001 -0.00097 0.01234 0.01137 -1.65136 D40 0.34546 -0.00013 -0.00122 0.01199 0.01077 0.35623 D41 -1.77829 0.00012 -0.00066 0.01289 0.01224 -1.76605 D42 0.35738 0.00012 -0.00014 0.01160 0.01145 0.36884 D43 2.36557 0.00000 -0.00040 0.01124 0.01085 2.37642 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.018329 0.001800 NO RMS Displacement 0.005804 0.001200 NO Predicted change in Energy=-2.254618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442806 0.096134 0.391726 2 1 0 1.468188 0.173022 1.498996 3 1 0 2.496696 0.109825 0.057405 4 6 0 0.677094 1.258206 -0.169951 5 1 0 1.257020 2.075283 -0.584376 6 6 0 -0.660035 1.240571 -0.157568 7 1 0 -1.263531 2.043974 -0.568489 8 6 0 -1.409340 0.098657 0.462966 9 1 0 -2.444706 0.055991 0.073260 10 1 0 -1.504765 0.304457 1.551379 11 6 0 0.776020 -1.225533 -0.025970 12 1 0 1.280662 -2.071117 0.475428 13 1 0 0.936209 -1.373040 -1.112591 14 6 0 -0.733324 -1.274163 0.269594 15 1 0 -1.236501 -1.807490 -0.559197 16 1 0 -0.911512 -1.885838 1.174528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110227 0.000000 3 H 1.105731 1.772006 0.000000 4 C 1.500736 2.142157 2.163660 0.000000 5 H 2.214570 2.829068 2.410747 1.084287 0.000000 6 C 2.456298 2.900551 3.360023 1.337302 2.134013 7 H 3.469922 3.903492 4.274574 2.131265 2.520796 8 C 2.853037 3.059257 3.927050 2.469482 3.480439 9 H 3.900742 4.166193 4.941721 3.354118 4.267647 10 H 3.174330 2.976319 4.275691 2.938217 3.914682 11 C 1.538141 2.181874 2.179647 2.489874 3.382094 12 H 2.174919 2.473665 2.531796 3.444590 4.279764 13 H 2.162887 3.081184 2.450081 2.806985 3.503265 14 C 2.574523 2.907306 3.520437 2.931786 3.988674 15 H 3.421509 3.933692 4.241822 3.634810 4.614564 16 H 3.175501 3.163410 4.104451 3.770452 4.846314 6 7 8 9 10 6 C 0.000000 7 H 1.085597 0.000000 8 C 1.500162 2.206676 0.000000 9 H 2.154429 2.399812 1.107102 0.000000 10 H 2.123765 2.752809 1.111801 1.769198 0.000000 11 C 2.856788 3.891500 2.601602 3.467741 3.167156 12 H 3.890278 4.949410 3.456036 4.308677 3.815708 13 H 3.207963 4.100109 3.185887 3.857326 3.983603 14 C 2.551808 3.463169 1.542409 2.176393 2.174887 15 H 3.127985 3.851570 2.169813 2.309182 2.997802 16 H 3.407661 4.313404 2.166189 2.708168 2.300296 11 12 13 14 15 11 C 0.000000 12 H 1.105023 0.000000 13 H 1.108226 1.768548 0.000000 14 C 1.538779 2.175693 2.169690 0.000000 15 H 2.161769 2.734237 2.283782 1.106580 0.000000 16 H 2.173698 2.308397 2.984619 1.106708 1.765662 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 1.388027 -0.273751 0.341540 2 1 0 1.337119 -0.317524 1.449735 3 1 0 2.436800 -0.497420 0.071929 4 6 0 0.986073 1.096199 -0.120931 5 1 0 1.784108 1.774469 -0.401587 6 6 0 -0.309480 1.421071 -0.187090 7 1 0 -0.656954 2.389477 -0.533460 8 6 0 -1.369285 0.453300 0.249625 9 1 0 -2.345589 0.717057 -0.200861 10 1 0 -1.503095 0.566338 1.347541 11 6 0 0.451771 -1.331248 -0.267559 12 1 0 0.685659 -2.323923 0.157845 13 1 0 0.662407 -1.405046 -1.353077 14 6 0 -1.041818 -1.020418 -0.066519 15 1 0 -1.589145 -1.320789 -0.980155 16 1 0 -1.443045 -1.653560 0.747699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6363392 4.5733673 2.5717486 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4311353391 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.000237 0.000157 -0.014669 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192348730380E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9999 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 -0.000063103 -0.000041249 0.000137504 2 1 0.000019898 0.000056757 -0.000200221 3 1 -0.000117036 0.000036906 0.000016317 4 6 0.000265938 -0.000310012 -0.000037857 5 1 0.000026453 -0.000000163 0.000001960 6 6 -0.000170784 -0.000056045 0.000190245 7 1 -0.000047388 0.000065986 0.000168535 8 6 -0.000095725 -0.000054958 -0.000289694 9 1 0.000205322 -0.000025391 -0.000096155 10 1 -0.000107881 0.000155291 0.000008012 11 6 0.000049026 0.000157895 -0.000296546 12 1 0.000102838 -0.000080187 0.000035867 13 1 0.000045504 0.000095332 0.000042083 14 6 0.000071698 0.000051808 0.000520376 15 1 -0.000188575 -0.000176833 -0.000154240 16 1 0.000003815 0.000124864 -0.000046185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520376 RMS 0.000149551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286494 RMS 0.000079645 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.77D-05 DEPred=-2.25D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 2.4000D+00 1.5997D-01 Trust test= 1.23D+00 RLast= 5.33D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00922 0.01292 0.01761 0.01978 Eigenvalues --- 0.02782 0.03130 0.03692 0.04749 0.04831 Eigenvalues --- 0.05182 0.05933 0.06099 0.07748 0.08614 Eigenvalues --- 0.09307 0.09661 0.09976 0.10417 0.11480 Eigenvalues --- 0.12431 0.15924 0.16201 0.19624 0.20502 Eigenvalues --- 0.21794 0.26157 0.26792 0.29555 0.31427 Eigenvalues --- 0.32606 0.32696 0.32989 0.33014 0.33256 Eigenvalues --- 0.35200 0.35455 0.36938 0.42366 0.48511 Eigenvalues --- 0.50487 0.69967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.23809925D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38994 -0.32158 -0.06836 Iteration 1 RMS(Cart)= 0.01427033 RMS(Int)= 0.00011426 Iteration 2 RMS(Cart)= 0.00013829 RMS(Int)= 0.00003422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09802 -0.00020 0.00015 0.00006 0.00022 2.09824 R2 2.08953 -0.00012 0.00009 0.00010 0.00019 2.08972 R3 2.83598 -0.00025 0.00022 -0.00075 -0.00052 2.83546 R4 2.90666 -0.00013 -0.00251 -0.00089 -0.00339 2.90327 R5 2.04901 0.00001 0.00027 0.00051 0.00078 2.04978 R6 2.52714 0.00016 -0.00040 0.00012 -0.00026 2.52688 R7 2.05148 0.00001 0.00013 0.00006 0.00019 2.05167 R8 2.83490 -0.00020 0.00039 0.00057 0.00097 2.83587 R9 2.09212 -0.00016 0.00014 0.00013 0.00027 2.09239 R10 2.10100 0.00005 0.00006 -0.00042 -0.00036 2.10064 R11 2.91473 -0.00001 0.00003 0.00006 0.00006 2.91479 R12 2.08819 0.00012 0.00000 0.00020 0.00020 2.08839 R13 2.09424 -0.00005 -0.00039 -0.00042 -0.00081 2.09344 R14 2.90787 0.00020 -0.00076 0.00091 0.00012 2.90799 R15 2.09113 0.00029 -0.00014 -0.00023 -0.00037 2.09076 R16 2.09138 -0.00011 -0.00029 -0.00051 -0.00080 2.09058 A1 1.85344 -0.00001 -0.00043 -0.00118 -0.00161 1.85183 A2 1.90849 -0.00004 0.00073 0.00153 0.00226 1.91075 A3 1.91798 0.00005 -0.00004 0.00081 0.00078 1.91876 A4 1.94288 -0.00004 0.00041 0.00049 0.00092 1.94380 A5 1.91953 0.00001 -0.00007 0.00068 0.00063 1.92017 A6 1.92041 0.00002 -0.00059 -0.00224 -0.00287 1.91754 A7 2.04167 -0.00004 0.00024 0.00032 0.00057 2.04224 A8 2.09034 0.00004 0.00013 0.00100 0.00109 2.09143 A9 2.15107 0.00000 -0.00036 -0.00136 -0.00170 2.14937 A10 2.14430 0.00006 0.00009 -0.00049 -0.00038 2.14391 A11 2.10981 -0.00001 -0.00005 0.00167 0.00158 2.11139 A12 2.02888 -0.00005 -0.00005 -0.00118 -0.00121 2.02767 A13 1.92927 0.00000 0.00012 -0.00088 -0.00073 1.92854 A14 1.88274 -0.00012 -0.00042 -0.00110 -0.00148 1.88127 A15 1.98966 0.00004 -0.00018 0.00222 0.00193 1.99159 A16 1.84571 0.00001 0.00015 0.00065 0.00078 1.84649 A17 1.90864 -0.00001 -0.00009 -0.00032 -0.00035 1.90829 A18 1.90192 0.00009 0.00045 -0.00069 -0.00023 1.90169 A19 1.91382 -0.00005 0.00018 0.00080 0.00101 1.91483 A20 1.89439 -0.00003 0.00065 0.00056 0.00127 1.89565 A21 1.98254 -0.00001 -0.00015 -0.00189 -0.00218 1.98036 A22 1.85150 0.00000 0.00029 0.00045 0.00072 1.85223 A23 1.91411 0.00004 -0.00040 -0.00047 -0.00082 1.91329 A24 1.90277 0.00004 -0.00053 0.00071 0.00020 1.90297 A25 2.01070 -0.00004 0.00002 -0.00036 -0.00052 2.01019 A26 1.90030 -0.00002 0.00000 0.00022 0.00026 1.90056 A27 1.89531 -0.00001 0.00080 -0.00046 0.00040 1.89571 A28 1.89377 0.00001 -0.00058 -0.00030 -0.00082 1.89295 A29 1.90970 0.00007 -0.00059 0.00006 -0.00049 1.90921 A30 1.84712 -0.00001 0.00039 0.00097 0.00133 1.84846 D1 1.77010 -0.00005 -0.00076 -0.00144 -0.00219 1.76791 D2 -1.38667 -0.00004 -0.00030 -0.00405 -0.00435 -1.39102 D3 -0.27233 0.00001 -0.00092 -0.00124 -0.00216 -0.27449 D4 2.85408 0.00002 -0.00046 -0.00384 -0.00431 2.84977 D5 -2.40494 0.00000 -0.00071 -0.00088 -0.00160 -2.40654 D6 0.72148 0.00002 -0.00025 -0.00349 -0.00376 0.71772 D7 -0.93702 -0.00003 -0.00215 -0.01050 -0.01264 -0.94966 D8 -2.95236 0.00001 -0.00295 -0.01179 -0.01476 -2.96712 D9 1.21135 -0.00002 -0.00265 -0.01185 -0.01449 1.19686 D10 1.09737 0.00000 -0.00272 -0.01106 -0.01377 1.08360 D11 -0.91798 0.00004 -0.00353 -0.01235 -0.01589 -0.93387 D12 -3.03745 0.00001 -0.00322 -0.01241 -0.01562 -3.05307 D13 -3.03945 -0.00002 -0.00265 -0.01149 -0.01411 -3.05356 D14 1.22839 0.00002 -0.00346 -0.01278 -0.01623 1.21216 D15 -0.89108 -0.00001 -0.00315 -0.01284 -0.01596 -0.90704 D16 -3.11908 -0.00002 0.00034 0.00403 0.00439 -3.11469 D17 0.04495 -0.00003 0.00126 0.00398 0.00525 0.05020 D18 0.00634 -0.00001 0.00083 0.00127 0.00212 0.00846 D19 -3.11281 -0.00002 0.00176 0.00122 0.00298 -3.10984 D20 -2.78195 0.00009 0.00141 0.01011 0.01155 -2.77039 D21 1.49102 0.00014 0.00141 0.01043 0.01185 1.50287 D22 -0.62368 0.00009 0.00126 0.01066 0.01195 -0.61173 D23 0.38066 0.00008 0.00227 0.01006 0.01235 0.39301 D24 -1.62956 0.00013 0.00227 0.01038 0.01265 -1.61691 D25 2.53892 0.00008 0.00212 0.01061 0.01275 2.55167 D26 0.38315 -0.00010 -0.00422 -0.02611 -0.03032 0.35282 D27 -1.74824 -0.00008 -0.00348 -0.02563 -0.02909 -1.77733 D28 2.53153 -0.00004 -0.00436 -0.02665 -0.03101 2.50051 D29 2.55252 -0.00009 -0.00426 -0.02590 -0.03015 2.52237 D30 0.42114 -0.00006 -0.00352 -0.02542 -0.02892 0.39222 D31 -1.58228 -0.00003 -0.00440 -0.02643 -0.03085 -1.61313 D32 -1.72087 -0.00003 -0.00389 -0.02568 -0.02954 -1.75041 D33 2.43093 -0.00001 -0.00314 -0.02520 -0.02831 2.40262 D34 0.42751 0.00003 -0.00402 -0.02621 -0.03024 0.39728 D35 0.34874 0.00007 0.00529 0.02703 0.03232 0.38106 D36 2.48362 0.00002 0.00486 0.02683 0.03168 2.51530 D37 -1.79198 0.00005 0.00468 0.02785 0.03255 -1.75943 D38 2.49694 0.00003 0.00511 0.02638 0.03148 2.52842 D39 -1.65136 -0.00002 0.00467 0.02618 0.03083 -1.62052 D40 0.35623 0.00001 0.00450 0.02720 0.03171 0.38794 D41 -1.76605 0.00008 0.00493 0.02706 0.03201 -1.73404 D42 0.36884 0.00003 0.00450 0.02686 0.03136 0.40020 D43 2.37642 0.00007 0.00433 0.02788 0.03224 2.40866 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.049049 0.001800 NO RMS Displacement 0.014271 0.001200 NO Predicted change in Energy=-1.497384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443536 0.092948 0.393239 2 1 0 1.468915 0.162466 1.501111 3 1 0 2.498135 0.106667 0.060832 4 6 0 0.679457 1.257974 -0.163791 5 1 0 1.260181 2.078148 -0.572010 6 6 0 -0.657582 1.240337 -0.158349 7 1 0 -1.258653 2.045084 -0.570462 8 6 0 -1.412399 0.098036 0.456000 9 1 0 -2.441750 0.050922 0.050768 10 1 0 -1.523956 0.309461 1.541601 11 6 0 0.774554 -1.222477 -0.033934 12 1 0 1.284529 -2.074628 0.450911 13 1 0 0.920993 -1.355967 -1.123868 14 6 0 -0.730986 -1.274516 0.280204 15 1 0 -1.239715 -1.825501 -0.533242 16 1 0 -0.894278 -1.870016 1.198129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110340 0.000000 3 H 1.105831 1.771104 0.000000 4 C 1.500461 2.143661 2.164153 0.000000 5 H 2.215027 2.830414 2.412418 1.084698 0.000000 6 C 2.456715 2.904755 3.360328 1.337166 2.133274 7 H 3.470069 3.908362 4.274278 2.131008 2.519052 8 C 2.856629 3.065677 3.930459 2.470922 3.481427 9 H 3.900577 4.172438 4.940211 3.353348 4.266357 10 H 3.189298 2.996752 4.290807 2.943309 3.917528 11 C 1.536346 2.180955 2.178609 2.485667 3.379273 12 H 2.174166 2.478206 2.526469 3.442413 4.276974 13 H 2.161948 3.081618 2.455644 2.795134 3.494673 14 C 2.571241 2.897428 3.518950 2.932573 3.991413 15 H 3.426172 3.927757 4.249438 3.650689 4.635673 16 H 3.156968 3.131686 4.087687 3.757098 4.833538 6 7 8 9 10 6 C 0.000000 7 H 1.085698 0.000000 8 C 1.500675 2.206413 0.000000 9 H 2.154460 2.400485 1.107247 0.000000 10 H 2.122962 2.746558 1.111609 1.769681 0.000000 11 C 2.851657 3.885710 2.601260 3.460250 3.179983 12 H 3.889985 4.948030 3.463223 4.308507 3.842014 13 H 3.188247 4.077286 3.170935 3.829771 3.981978 14 C 2.553861 3.467248 1.542442 2.176268 2.174605 15 H 3.143054 3.870811 2.169889 2.303676 2.990624 16 H 3.401522 4.311460 2.166202 2.720498 2.294469 11 12 13 14 15 11 C 0.000000 12 H 1.105129 0.000000 13 H 1.107800 1.768774 0.000000 14 C 1.538844 2.175228 2.169582 0.000000 15 H 2.161070 2.720740 2.288659 1.106384 0.000000 16 H 2.173082 2.312445 2.991843 1.106286 1.766056 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 1.388584 -0.272318 0.341777 2 1 0 1.336418 -0.323719 1.449699 3 1 0 2.438517 -0.492749 0.073612 4 6 0 0.983767 1.098366 -0.115099 5 1 0 1.780419 1.781531 -0.389329 6 6 0 -0.312219 1.419597 -0.187508 7 1 0 -0.660302 2.387729 -0.534350 8 6 0 -1.373494 0.449813 0.242886 9 1 0 -2.344831 0.706192 -0.222703 10 1 0 -1.521188 0.571882 1.337856 11 6 0 0.455833 -1.325255 -0.276007 12 1 0 0.698155 -2.323257 0.132137 13 1 0 0.656707 -1.380743 -1.364028 14 6 0 -1.037439 -1.025598 -0.056043 15 1 0 -1.595131 -1.344677 -0.956739 16 1 0 -1.418953 -1.649826 0.773810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6406892 4.5729822 2.5723990 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4461844037 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000255 -0.000042 -0.001549 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195217028460E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9999 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 0.000476141 0.000535906 0.000467114 2 1 -0.000070161 0.000173584 -0.000243251 3 1 -0.000120056 0.000141753 -0.000054651 4 6 0.000424880 0.000151064 -0.000194850 5 1 0.000033258 -0.000164563 0.000071961 6 6 -0.000499585 -0.000296957 0.000378119 7 1 -0.000038423 0.000083170 0.000235229 8 6 0.000021548 0.000183687 -0.000587484 9 1 0.000266085 0.000031956 -0.000047210 10 1 -0.000201694 0.000150016 0.000080998 11 6 -0.000413986 -0.000749512 -0.000179387 12 1 0.000113740 -0.000138562 -0.000027563 13 1 0.000107391 0.000031258 -0.000198124 14 6 0.000242044 0.000159215 0.000344033 15 1 -0.000283598 -0.000296982 -0.000134961 16 1 -0.000057584 0.000004968 0.000090026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749512 RMS 0.000268354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897679 RMS 0.000153566 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -2.87D-05 DEPred=-1.50D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.4000D+00 4.2620D-01 Trust test= 1.92D+00 RLast= 1.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00905 0.01264 0.01702 0.01984 Eigenvalues --- 0.02791 0.03082 0.03688 0.04758 0.04908 Eigenvalues --- 0.05192 0.05989 0.06333 0.07722 0.08653 Eigenvalues --- 0.09472 0.09917 0.10001 0.10395 0.11519 Eigenvalues --- 0.12427 0.16013 0.16252 0.19704 0.20629 Eigenvalues --- 0.21888 0.26215 0.27465 0.31068 0.31349 Eigenvalues --- 0.32661 0.32736 0.32988 0.33061 0.33660 Eigenvalues --- 0.35235 0.35482 0.37078 0.48379 0.50094 Eigenvalues --- 0.65886 0.99849 Eigenvalue 1 is 8.08D-05 Eigenvector: D37 D43 D40 D35 D41 1 0.22740 0.22727 0.22371 0.22333 0.22319 D36 D42 D28 D38 D31 1 0.22212 0.22198 -0.22042 0.21964 -0.21846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.74611421D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76797 3.15842 -2.26760 -0.65879 Iteration 1 RMS(Cart)= 0.09114042 RMS(Int)= 0.00517262 Iteration 2 RMS(Cart)= 0.00619023 RMS(Int)= 0.00144091 Iteration 3 RMS(Cart)= 0.00001852 RMS(Int)= 0.00144079 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09824 -0.00023 0.00130 0.00140 0.00271 2.10094 R2 2.08972 -0.00010 0.00077 0.00125 0.00202 2.09174 R3 2.83546 -0.00012 0.00193 -0.00476 -0.00227 2.83319 R4 2.90327 0.00090 -0.01660 -0.00531 -0.02168 2.88159 R5 2.04978 -0.00013 0.00199 0.00370 0.00568 2.05546 R6 2.52688 0.00037 -0.00271 0.00101 -0.00063 2.52624 R7 2.05167 -0.00001 0.00096 0.00038 0.00134 2.05301 R8 2.83587 -0.00039 0.00295 0.00453 0.00810 2.84396 R9 2.09239 -0.00023 0.00103 0.00188 0.00291 2.09530 R10 2.10064 0.00013 0.00045 -0.00354 -0.00309 2.09754 R11 2.91479 0.00021 -0.00230 0.00122 -0.00205 2.91275 R12 2.08839 0.00015 0.00006 0.00071 0.00078 2.08917 R13 2.09344 0.00021 -0.00283 -0.00276 -0.00559 2.08785 R14 2.90799 0.00021 -0.00599 0.00669 -0.00064 2.90736 R15 2.09076 0.00038 -0.00117 -0.00322 -0.00439 2.08637 R16 2.09058 0.00008 -0.00218 -0.00305 -0.00523 2.08534 A1 1.85183 0.00004 -0.00305 -0.00897 -0.01234 1.83949 A2 1.91075 -0.00017 0.00521 0.01128 0.01651 1.92726 A3 1.91876 0.00008 -0.00031 0.00464 0.00467 1.92343 A4 1.94380 -0.00011 0.00308 0.00458 0.00877 1.95256 A5 1.92017 0.00007 -0.00043 0.00425 0.00468 1.92485 A6 1.91754 0.00009 -0.00438 -0.01520 -0.02143 1.89611 A7 2.04224 -0.00008 0.00192 0.00281 0.00554 2.04779 A8 2.09143 -0.00008 0.00050 0.00682 0.00562 2.09705 A9 2.14937 0.00017 -0.00236 -0.00991 -0.01146 2.13792 A10 2.14391 0.00001 0.00065 -0.00315 -0.00177 2.14215 A11 2.11139 0.00008 -0.00066 0.01054 0.00843 2.11982 A12 2.02767 -0.00010 -0.00011 -0.00738 -0.00680 2.02086 A13 1.92854 -0.00007 0.00131 -0.00560 -0.00337 1.92517 A14 1.88127 -0.00018 -0.00280 -0.00560 -0.00641 1.87486 A15 1.99159 0.00024 -0.00146 0.01318 0.00705 1.99865 A16 1.84649 0.00000 0.00096 0.00467 0.00502 1.85151 A17 1.90829 -0.00004 -0.00096 -0.00176 -0.00060 1.90768 A18 1.90169 0.00004 0.00316 -0.00555 -0.00185 1.89984 A19 1.91483 0.00005 0.00142 0.00658 0.00934 1.92416 A20 1.89565 -0.00001 0.00505 0.00417 0.01108 1.90673 A21 1.98036 -0.00018 -0.00064 -0.01343 -0.01973 1.96063 A22 1.85223 -0.00005 0.00203 0.00276 0.00383 1.85606 A23 1.91329 0.00011 -0.00311 -0.00351 -0.00430 1.90899 A24 1.90297 0.00008 -0.00450 0.00457 0.00125 1.90422 A25 2.01019 -0.00005 0.00051 -0.00431 -0.01083 1.99936 A26 1.90056 0.00001 -0.00035 0.00245 0.00388 1.90444 A27 1.89571 -0.00004 0.00592 -0.00291 0.00536 1.90107 A28 1.89295 0.00002 -0.00425 -0.00234 -0.00393 1.88903 A29 1.90921 0.00012 -0.00439 0.00076 -0.00206 1.90716 A30 1.84846 -0.00006 0.00278 0.00741 0.00913 1.85758 D1 1.76791 -0.00010 -0.00539 -0.00982 -0.01472 1.75319 D2 -1.39102 -0.00006 -0.00136 -0.02691 -0.02823 -1.41925 D3 -0.27449 0.00003 -0.00667 -0.00852 -0.01521 -0.28970 D4 2.84977 0.00007 -0.00264 -0.02561 -0.02872 2.82105 D5 -2.40654 -0.00005 -0.00520 -0.00651 -0.01219 -2.41873 D6 0.71772 -0.00001 -0.00117 -0.02360 -0.02571 0.69202 D7 -0.94966 -0.00009 -0.01330 -0.06661 -0.07959 -1.02925 D8 -2.96712 -0.00006 -0.01927 -0.07582 -0.09576 -3.06289 D9 1.19686 -0.00004 -0.01674 -0.07575 -0.09215 1.10472 D10 1.08360 0.00004 -0.01744 -0.07229 -0.08911 0.99449 D11 -0.93387 0.00008 -0.02342 -0.08150 -0.10528 -1.03915 D12 -3.05307 0.00009 -0.02088 -0.08143 -0.10166 3.12846 D13 -3.05356 0.00001 -0.01679 -0.07386 -0.08931 3.14032 D14 1.21216 0.00005 -0.02276 -0.08307 -0.10548 1.10668 D15 -0.90704 0.00006 -0.02022 -0.08301 -0.10186 -1.00891 D16 -3.11469 -0.00010 0.00023 0.02661 0.02757 -3.08712 D17 0.05020 -0.00010 0.00806 0.02631 0.03432 0.08451 D18 0.00846 -0.00006 0.00457 0.00857 0.01352 0.02198 D19 -3.10984 -0.00006 0.01240 0.00828 0.02027 -3.08957 D20 -2.77039 0.00002 0.00795 0.06716 0.07657 -2.69382 D21 1.50287 0.00016 0.00769 0.06771 0.07596 1.57883 D22 -0.61173 0.00009 0.00662 0.07028 0.07838 -0.53335 D23 0.39301 0.00002 0.01528 0.06685 0.08283 0.47584 D24 -1.61691 0.00016 0.01502 0.06740 0.08222 -1.53470 D25 2.55167 0.00009 0.01394 0.06997 0.08463 2.63631 D26 0.35282 -0.00014 -0.02501 -0.17087 -0.19495 0.15788 D27 -1.77733 -0.00014 -0.01955 -0.16669 -0.18529 -1.96262 D28 2.50051 -0.00006 -0.02579 -0.17519 -0.20112 2.29939 D29 2.52237 -0.00010 -0.02510 -0.16999 -0.19470 2.32766 D30 0.39222 -0.00009 -0.01964 -0.16580 -0.18505 0.20717 D31 -1.61313 -0.00001 -0.02588 -0.17431 -0.20088 -1.81401 D32 -1.75041 -0.00009 -0.02275 -0.16843 -0.19006 -1.94048 D33 2.40262 -0.00009 -0.01728 -0.16424 -0.18041 2.22221 D34 0.39728 -0.00001 -0.02353 -0.17275 -0.19624 0.20104 D35 0.38106 0.00000 0.03274 0.17662 0.20937 0.59043 D36 2.51530 -0.00001 0.02938 0.17503 0.20405 2.71934 D37 -1.75943 -0.00001 0.02801 0.18296 0.21164 -1.54779 D38 2.52842 0.00002 0.03179 0.17303 0.20454 2.73297 D39 -1.62052 0.00001 0.02843 0.17145 0.19922 -1.42130 D40 0.38794 0.00002 0.02706 0.17938 0.20681 0.59475 D41 -1.73404 0.00006 0.02995 0.17697 0.20745 -1.52659 D42 0.40020 0.00005 0.02658 0.17538 0.20213 0.60232 D43 2.40866 0.00006 0.02521 0.18331 0.20972 2.61838 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.333580 0.001800 NO RMS Displacement 0.092606 0.001200 NO Predicted change in Energy=-4.695763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447268 0.070715 0.403123 2 1 0 1.472917 0.090950 1.514415 3 1 0 2.507266 0.081092 0.084490 4 6 0 0.693805 1.254662 -0.124457 5 1 0 1.278225 2.095215 -0.491914 6 6 0 -0.642321 1.236996 -0.164108 7 1 0 -1.228448 2.050203 -0.582955 8 6 0 -1.430011 0.090770 0.410885 9 1 0 -2.414948 0.010226 -0.091925 10 1 0 -1.645506 0.334842 1.472030 11 6 0 0.760984 -1.200589 -0.084765 12 1 0 1.297137 -2.092301 0.288878 13 1 0 0.816053 -1.244021 -1.187378 14 6 0 -0.713366 -1.272453 0.348975 15 1 0 -1.249354 -1.930983 -0.356719 16 1 0 -0.778718 -1.756385 1.338565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111772 0.000000 3 H 1.106901 1.764839 0.000000 4 C 1.499259 2.155724 2.170153 0.000000 5 H 2.219971 2.842594 2.428883 1.087705 0.000000 6 C 2.459338 2.933444 3.364195 1.336831 2.128966 7 H 3.471336 3.941447 4.275329 2.130296 2.508730 8 C 2.877359 3.105603 3.950794 2.480288 3.488179 9 H 3.894283 4.207415 4.925883 3.348734 4.259894 10 H 3.282921 3.128233 4.385791 2.977786 3.937536 11 C 1.524871 2.175384 2.172752 2.456491 3.360898 12 H 2.171227 2.509865 2.495962 3.425933 4.259728 13 H 2.157929 3.084364 2.496753 2.718118 3.442060 14 C 2.544675 2.827889 3.503499 2.930969 4.001840 15 H 3.443243 3.872999 4.284309 3.738736 4.755756 16 H 3.027930 2.917779 3.968213 3.657207 4.734606 6 7 8 9 10 6 C 0.000000 7 H 1.086408 0.000000 8 C 1.504961 2.206292 0.000000 9 H 2.156937 2.410477 1.108786 0.000000 10 H 2.120662 2.709125 1.109972 1.772956 0.000000 11 C 2.813785 3.843655 2.591088 3.398922 3.251515 12 H 3.879550 4.929402 3.495428 4.283130 3.993747 13 H 3.054404 3.923930 3.062827 3.634903 3.952787 14 C 2.562350 3.489104 1.541359 2.176014 2.171068 15 H 3.231359 3.987664 2.170101 2.279697 2.938575 16 H 3.352157 4.287727 2.167199 2.800797 2.267678 11 12 13 14 15 11 C 0.000000 12 H 1.105540 0.000000 13 H 1.104841 1.769280 0.000000 14 C 1.538507 2.172069 2.168020 0.000000 15 H 2.156130 2.632002 2.329767 1.104060 0.000000 16 H 2.169207 2.350288 3.030874 1.103517 1.768041 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 1.391143 -0.266999 0.341518 2 1 0 1.332808 -0.371394 1.446840 3 1 0 2.447723 -0.471296 0.082420 4 6 0 0.969518 1.109550 -0.076962 5 1 0 1.756288 1.824050 -0.308447 6 6 0 -0.328465 1.409471 -0.188332 7 1 0 -0.680200 2.377022 -0.535335 8 6 0 -1.398199 0.425126 0.201077 9 1 0 -2.332887 0.631227 -0.358643 10 1 0 -1.635979 0.598822 1.271278 11 6 0 0.475520 -1.283150 -0.332501 12 1 0 0.764531 -2.310071 -0.042461 13 1 0 0.606277 -1.220989 -1.427816 14 6 0 -1.006337 -1.053490 0.011535 15 1 0 -1.620057 -1.489523 -0.796037 16 1 0 -1.257587 -1.610894 0.930189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6805058 4.5708537 2.5854242 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6064619325 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.002494 -0.000745 -0.009245 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196461225161E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9999 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 0.004565309 0.004409477 0.002593738 2 1 -0.000699732 0.001086386 -0.000869498 3 1 -0.000467243 0.001043042 -0.000556459 4 6 0.001241623 0.003333514 -0.000830585 5 1 0.000046029 -0.001522878 0.000556039 6 6 -0.002510856 -0.001825719 0.002054036 7 1 0.000063742 0.000026106 0.000688467 8 6 0.000362573 0.002249585 -0.002819857 9 1 0.000967567 0.000537789 0.000339286 10 1 -0.000924351 0.000340183 0.000542859 11 6 -0.003063557 -0.007430665 0.000498727 12 1 0.000338156 -0.000411706 -0.000300805 13 1 0.000515934 -0.000250945 -0.001905606 14 6 0.001173094 0.000427130 -0.000967591 15 1 -0.001275504 -0.001318552 -0.000151617 16 1 -0.000332784 -0.000692745 0.001128866 ------------------------------------------------------------------- Cartesian Forces: Max 0.007430665 RMS 0.001904193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007950082 RMS 0.001115798 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.24D-05 DEPred=-4.70D-05 R= 2.65D-01 Trust test= 2.65D-01 RLast= 9.19D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00935 0.01263 0.01705 0.01972 Eigenvalues --- 0.02811 0.03082 0.03766 0.04763 0.04948 Eigenvalues --- 0.05225 0.05969 0.06227 0.07623 0.08476 Eigenvalues --- 0.09372 0.09777 0.09975 0.10244 0.11504 Eigenvalues --- 0.12323 0.15976 0.16223 0.19522 0.20281 Eigenvalues --- 0.21867 0.25957 0.27421 0.30933 0.31134 Eigenvalues --- 0.32644 0.32721 0.32988 0.33045 0.33622 Eigenvalues --- 0.35229 0.35469 0.37016 0.48076 0.50053 Eigenvalues --- 0.63545 0.78125 RFO step: Lambda=-1.24830419D-04 EMin= 3.10127592D-04 Quartic linear search produced a step of -0.42195. Iteration 1 RMS(Cart)= 0.01434879 RMS(Int)= 0.00055196 Iteration 2 RMS(Cart)= 0.00013184 RMS(Int)= 0.00054283 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00054283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10094 -0.00087 -0.00114 -0.00061 -0.00175 2.09920 R2 2.09174 -0.00028 -0.00085 -0.00021 -0.00106 2.09068 R3 2.83319 0.00055 0.00096 -0.00078 -0.00006 2.83313 R4 2.88159 0.00795 0.00915 0.00099 0.01003 2.89162 R5 2.05546 -0.00134 -0.00240 0.00048 -0.00192 2.05355 R6 2.52624 0.00149 0.00027 0.00022 0.00007 2.52631 R7 2.05301 -0.00028 -0.00057 0.00023 -0.00034 2.05268 R8 2.84396 -0.00185 -0.00342 0.00016 -0.00347 2.84049 R9 2.09530 -0.00105 -0.00123 -0.00023 -0.00145 2.09385 R10 2.09754 0.00077 0.00131 -0.00014 0.00116 2.09871 R11 2.91275 0.00242 0.00086 0.00078 0.00204 2.91479 R12 2.08917 0.00039 -0.00033 -0.00022 -0.00055 2.08862 R13 2.08785 0.00194 0.00236 -0.00060 0.00176 2.08961 R14 2.90736 0.00097 0.00027 -0.00161 -0.00083 2.90652 R15 2.08637 0.00150 0.00185 -0.00019 0.00166 2.08803 R16 2.08534 0.00134 0.00221 -0.00059 0.00162 2.08697 A1 1.83949 0.00040 0.00521 -0.00105 0.00427 1.84376 A2 1.92726 -0.00124 -0.00697 0.00153 -0.00543 1.92183 A3 1.92343 0.00030 -0.00197 -0.00002 -0.00212 1.92131 A4 1.95256 -0.00065 -0.00370 0.00051 -0.00360 1.94896 A5 1.92485 0.00049 -0.00198 0.00165 -0.00061 1.92424 A6 1.89611 0.00068 0.00904 -0.00251 0.00719 1.90330 A7 2.04779 -0.00056 -0.00234 -0.00073 -0.00335 2.04444 A8 2.09705 -0.00071 -0.00237 0.00337 0.00161 2.09865 A9 2.13792 0.00128 0.00483 -0.00281 0.00174 2.13966 A10 2.14215 -0.00034 0.00075 -0.00154 -0.00109 2.14105 A11 2.11982 0.00085 -0.00356 0.00469 0.00169 2.12150 A12 2.02086 -0.00051 0.00287 -0.00300 -0.00042 2.02045 A13 1.92517 -0.00050 0.00142 -0.00194 -0.00089 1.92428 A14 1.87486 -0.00085 0.00270 -0.00290 -0.00094 1.87392 A15 1.99865 0.00157 -0.00298 0.00444 0.00327 2.00191 A16 1.85151 -0.00007 -0.00212 0.00131 -0.00058 1.85093 A17 1.90768 -0.00017 0.00025 0.00151 0.00096 1.90864 A18 1.89984 -0.00011 0.00078 -0.00274 -0.00217 1.89767 A19 1.92416 0.00075 -0.00394 0.00273 -0.00170 1.92246 A20 1.90673 -0.00009 -0.00467 0.00033 -0.00503 1.90170 A21 1.96063 -0.00125 0.00833 -0.00557 0.00485 1.96548 A22 1.85606 -0.00042 -0.00162 0.00240 0.00114 1.85720 A23 1.90899 0.00072 0.00181 -0.00034 0.00061 1.90961 A24 1.90422 0.00034 -0.00053 0.00087 -0.00009 1.90413 A25 1.99936 -0.00032 0.00457 -0.00247 0.00478 2.00414 A26 1.90444 0.00037 -0.00164 0.00242 0.00010 1.90454 A27 1.90107 -0.00037 -0.00226 -0.00081 -0.00396 1.89710 A28 1.88903 0.00009 0.00166 0.00039 0.00103 1.89006 A29 1.90716 0.00060 0.00087 -0.00181 -0.00155 1.90560 A30 1.85758 -0.00038 -0.00385 0.00269 -0.00075 1.85684 D1 1.75319 -0.00044 0.00621 -0.00581 0.00022 1.75341 D2 -1.41925 -0.00025 0.01191 -0.01172 0.00017 -1.41908 D3 -0.28970 0.00026 0.00642 -0.00580 0.00060 -0.28909 D4 2.82105 0.00045 0.01212 -0.01171 0.00056 2.82161 D5 -2.41873 -0.00040 0.00514 -0.00649 -0.00120 -2.41993 D6 0.69202 -0.00021 0.01085 -0.01240 -0.00124 0.69078 D7 -1.02925 -0.00065 0.03358 -0.01312 0.02033 -1.00891 D8 -3.06289 -0.00052 0.04041 -0.01779 0.02286 -3.04003 D9 1.10472 -0.00006 0.03888 -0.01547 0.02328 1.12800 D10 0.99449 0.00030 0.03760 -0.01344 0.02392 1.01841 D11 -1.03915 0.00043 0.04442 -0.01811 0.02644 -1.01271 D12 3.12846 0.00090 0.04290 -0.01579 0.02686 -3.12786 D13 3.14032 0.00026 0.03768 -0.01340 0.02379 -3.11908 D14 1.10668 0.00039 0.04451 -0.01807 0.02631 1.13299 D15 -1.00891 0.00085 0.04298 -0.01575 0.02673 -0.98217 D16 -3.08712 -0.00054 -0.01163 0.00537 -0.00654 -3.09366 D17 0.08451 -0.00054 -0.01448 -0.00090 -0.01538 0.06913 D18 0.02198 -0.00038 -0.00571 -0.00081 -0.00668 0.01530 D19 -3.08957 -0.00038 -0.00855 -0.00709 -0.01552 -3.10509 D20 -2.69382 -0.00041 -0.03231 0.03732 0.00447 -2.68935 D21 1.57883 0.00041 -0.03205 0.03839 0.00614 1.58498 D22 -0.53335 0.00015 -0.03307 0.04111 0.00749 -0.52586 D23 0.47584 -0.00041 -0.03495 0.03144 -0.00378 0.47206 D24 -1.53470 0.00041 -0.03469 0.03251 -0.00211 -1.53680 D25 2.63631 0.00015 -0.03571 0.03523 -0.00076 2.63555 D26 0.15788 -0.00062 0.08226 -0.06589 0.01605 0.17393 D27 -1.96262 -0.00080 0.07818 -0.06650 0.01133 -1.95129 D28 2.29939 -0.00035 0.08486 -0.07059 0.01434 2.31373 D29 2.32766 -0.00026 0.08215 -0.06399 0.01804 2.34570 D30 0.20717 -0.00043 0.07808 -0.06461 0.01332 0.22049 D31 -1.81401 0.00001 0.08476 -0.06870 0.01633 -1.79768 D32 -1.94048 -0.00049 0.08020 -0.06312 0.01667 -1.92380 D33 2.22221 -0.00067 0.07612 -0.06374 0.01195 2.23417 D34 0.20104 -0.00022 0.08280 -0.06783 0.01496 0.21600 D35 0.59043 -0.00088 -0.08834 0.05520 -0.03316 0.55727 D36 2.71934 -0.00055 -0.08610 0.05694 -0.02902 2.69033 D37 -1.54779 -0.00063 -0.08930 0.05939 -0.03016 -1.57795 D38 2.73297 -0.00027 -0.08631 0.05465 -0.03157 2.70139 D39 -1.42130 0.00006 -0.08406 0.05639 -0.02743 -1.44873 D40 0.59475 -0.00002 -0.08726 0.05883 -0.02857 0.56617 D41 -1.52659 -0.00018 -0.08753 0.05782 -0.02992 -1.55651 D42 0.60232 0.00015 -0.08529 0.05957 -0.02577 0.57655 D43 2.61838 0.00007 -0.08849 0.06201 -0.02692 2.59146 Item Value Threshold Converged? Maximum Force 0.007950 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.060528 0.001800 NO RMS Displacement 0.014341 0.001200 NO Predicted change in Energy=-1.133368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450049 0.074928 0.397311 2 1 0 1.482861 0.103647 1.507302 3 1 0 2.505938 0.087949 0.067279 4 6 0 0.691667 1.257236 -0.126794 5 1 0 1.275137 2.094019 -0.501301 6 6 0 -0.644819 1.241495 -0.154571 7 1 0 -1.232455 2.057385 -0.565549 8 6 0 -1.429849 0.091691 0.412053 9 1 0 -2.416377 0.017909 -0.086966 10 1 0 -1.641085 0.327159 1.476637 11 6 0 0.763294 -1.208318 -0.075025 12 1 0 1.295085 -2.092632 0.320908 13 1 0 0.833751 -1.268850 -1.176889 14 6 0 -0.716550 -1.273953 0.338985 15 1 0 -1.249274 -1.922568 -0.379620 16 1 0 -0.796393 -1.768160 1.323377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110848 0.000000 3 H 1.106341 1.766522 0.000000 4 C 1.499227 2.151052 2.167135 0.000000 5 H 2.216940 2.835351 2.421253 1.086691 0.000000 6 C 2.460473 2.929769 3.362611 1.336868 2.129143 7 H 3.471752 3.935320 4.272555 2.129551 2.508683 8 C 2.879984 3.111847 3.950860 2.479855 3.487188 9 H 3.897054 4.213443 4.925229 3.346260 4.255489 10 H 3.283850 3.132081 4.386491 2.979558 3.941875 11 C 1.530181 2.177794 2.176549 2.467137 3.368846 12 H 2.174436 2.503285 2.507075 3.433099 4.266670 13 H 2.159552 3.083824 2.486979 2.739342 3.458341 14 C 2.552848 2.846077 3.508992 2.933759 4.002016 15 H 3.446731 3.889805 4.282932 3.733943 4.745569 16 H 3.049766 2.955078 3.991028 3.670196 4.747327 6 7 8 9 10 6 C 0.000000 7 H 1.086229 0.000000 8 C 1.503125 2.204228 0.000000 9 H 2.154101 2.406278 1.108017 0.000000 10 H 2.118819 2.707615 1.110587 1.772447 0.000000 11 C 2.826781 3.858554 2.595600 3.407944 3.247519 12 H 3.886608 4.939323 3.493543 4.289021 3.976455 13 H 3.087578 3.963178 3.082157 3.661559 3.963995 14 C 2.564414 3.490293 1.542439 2.177098 2.170847 15 H 3.229134 3.984329 2.171772 2.283249 2.942869 16 H 3.356387 4.288704 2.165831 2.793468 2.264367 11 12 13 14 15 11 C 0.000000 12 H 1.105250 0.000000 13 H 1.105772 1.770549 0.000000 14 C 1.538066 2.171921 2.168255 0.000000 15 H 2.157165 2.644509 2.324216 1.104939 0.000000 16 H 2.168311 2.341902 3.026220 1.104375 1.768938 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 1.395316 -0.262992 0.337050 2 1 0 1.345790 -0.357543 1.442758 3 1 0 2.449344 -0.463819 0.067449 4 6 0 0.968948 1.111757 -0.082421 5 1 0 1.754852 1.822537 -0.323349 6 6 0 -0.329738 1.412675 -0.182813 7 1 0 -0.682468 2.381525 -0.524580 8 6 0 -1.397535 0.426721 0.200708 9 1 0 -2.332377 0.638167 -0.355227 10 1 0 -1.633445 0.593914 1.272994 11 6 0 0.474900 -1.293684 -0.320188 12 1 0 0.759088 -2.314034 -0.004432 13 1 0 0.616806 -1.254929 -1.416132 14 6 0 -1.009245 -1.053015 0.003910 15 1 0 -1.616635 -1.480921 -0.813931 16 1 0 -1.276839 -1.613673 0.916982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6654459 4.5679113 2.5747534 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5184656129 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001089 -0.000004 0.000145 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212709821130E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9999 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 0.002639394 0.002219814 0.001779704 2 1 -0.000478170 0.000762118 -0.000469540 3 1 -0.000321894 0.000599963 -0.000446717 4 6 0.000850831 0.002206747 -0.000956955 5 1 0.000123974 -0.000854108 0.000591422 6 6 -0.001562918 -0.001750682 0.000881500 7 1 -0.000016834 0.000226834 0.000628988 8 6 0.000539995 0.001437885 -0.001647631 9 1 0.000639604 0.000280473 0.000152022 10 1 -0.000944307 0.000234895 0.000454244 11 6 -0.001863739 -0.004048229 0.000235211 12 1 0.000379694 -0.000246106 -0.000280194 13 1 0.000446004 -0.000278852 -0.001328022 14 6 0.000895596 0.000778900 -0.000410351 15 1 -0.000971373 -0.000889909 0.000026497 16 1 -0.000355858 -0.000679744 0.000789821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048229 RMS 0.001160054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004511022 RMS 0.000675546 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.62D-04 DEPred=-1.13D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.4000D+00 3.8233D-01 Trust test= 1.43D+00 RLast= 1.27D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00701 0.01252 0.01596 0.02014 Eigenvalues --- 0.02889 0.03033 0.03716 0.04751 0.04864 Eigenvalues --- 0.05265 0.05747 0.06041 0.07656 0.08473 Eigenvalues --- 0.09220 0.09751 0.09961 0.10293 0.11534 Eigenvalues --- 0.12343 0.15858 0.16197 0.19505 0.20165 Eigenvalues --- 0.21873 0.25851 0.27580 0.30474 0.31215 Eigenvalues --- 0.32508 0.32692 0.32987 0.33012 0.33332 Eigenvalues --- 0.35235 0.35435 0.37032 0.42571 0.50035 Eigenvalues --- 0.50668 0.69777 RFO step: Lambda=-2.51196465D-04 EMin= 4.06502002D-04 Quartic linear search produced a step of 0.98289. Iteration 1 RMS(Cart)= 0.04353012 RMS(Int)= 0.00110331 Iteration 2 RMS(Cart)= 0.00133335 RMS(Int)= 0.00031977 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00031977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09920 -0.00046 -0.00172 -0.00105 -0.00277 2.09643 R2 2.09068 -0.00017 -0.00104 -0.00053 -0.00157 2.08911 R3 2.83313 0.00038 -0.00006 -0.00084 -0.00063 2.83249 R4 2.89162 0.00451 0.00986 0.00237 0.01237 2.90399 R5 2.05355 -0.00079 -0.00188 0.00044 -0.00144 2.05210 R6 2.52631 0.00100 0.00007 0.00027 0.00049 2.52680 R7 2.05268 -0.00006 -0.00033 0.00098 0.00064 2.05332 R8 2.84049 -0.00123 -0.00341 -0.00071 -0.00423 2.83626 R9 2.09385 -0.00066 -0.00143 -0.00095 -0.00237 2.09148 R10 2.09871 0.00066 0.00114 0.00156 0.00270 2.10140 R11 2.91479 0.00131 0.00200 0.00076 0.00248 2.91727 R12 2.08862 0.00028 -0.00054 -0.00009 -0.00063 2.08799 R13 2.08961 0.00137 0.00173 0.00051 0.00224 2.09184 R14 2.90652 0.00085 -0.00082 -0.00121 -0.00216 2.90436 R15 2.08803 0.00097 0.00163 0.00073 0.00236 2.09039 R16 2.08697 0.00103 0.00159 0.00064 0.00223 2.08920 A1 1.84376 0.00029 0.00420 0.00097 0.00510 1.84886 A2 1.92183 -0.00077 -0.00534 -0.00023 -0.00553 1.91630 A3 1.92131 0.00024 -0.00209 -0.00024 -0.00228 1.91903 A4 1.94896 -0.00046 -0.00354 -0.00096 -0.00435 1.94461 A5 1.92424 0.00025 -0.00060 0.00331 0.00287 1.92711 A6 1.90330 0.00044 0.00707 -0.00271 0.00403 1.90733 A7 2.04444 -0.00038 -0.00330 -0.00254 -0.00560 2.03884 A8 2.09865 -0.00057 0.00158 0.00490 0.00600 2.10465 A9 2.13966 0.00095 0.00171 -0.00236 -0.00041 2.13926 A10 2.14105 -0.00026 -0.00107 -0.00386 -0.00453 2.13653 A11 2.12150 0.00061 0.00166 0.00980 0.01060 2.13211 A12 2.02045 -0.00035 -0.00041 -0.00595 -0.00595 2.01449 A13 1.92428 -0.00029 -0.00088 -0.00525 -0.00571 1.91857 A14 1.87392 -0.00043 -0.00092 -0.00201 -0.00250 1.87142 A15 2.00191 0.00088 0.00321 0.00785 0.00965 2.01156 A16 1.85093 -0.00014 -0.00057 -0.00006 -0.00082 1.85011 A17 1.90864 -0.00012 0.00094 0.00105 0.00249 1.91113 A18 1.89767 0.00002 -0.00213 -0.00218 -0.00400 1.89367 A19 1.92246 0.00038 -0.00167 0.00178 0.00041 1.92288 A20 1.90170 0.00000 -0.00494 0.00184 -0.00290 1.89880 A21 1.96548 -0.00085 0.00477 -0.01024 -0.00632 1.95916 A22 1.85720 -0.00034 0.00112 0.00262 0.00360 1.86080 A23 1.90961 0.00052 0.00060 0.00093 0.00184 1.91145 A24 1.90413 0.00032 -0.00009 0.00383 0.00392 1.90805 A25 2.00414 -0.00017 0.00470 -0.00264 0.00059 2.00473 A26 1.90454 0.00012 0.00010 0.00108 0.00165 1.90618 A27 1.89710 -0.00018 -0.00390 0.00038 -0.00313 1.89397 A28 1.89006 0.00013 0.00102 0.00211 0.00355 1.89361 A29 1.90560 0.00042 -0.00153 -0.00145 -0.00253 1.90307 A30 1.85684 -0.00034 -0.00073 0.00078 -0.00017 1.85667 D1 1.75341 -0.00037 0.00021 -0.02141 -0.02114 1.73226 D2 -1.41908 -0.00017 0.00017 -0.02147 -0.02129 -1.44036 D3 -0.28909 0.00005 0.00059 -0.02188 -0.02133 -0.31042 D4 2.82161 0.00024 0.00055 -0.02194 -0.02147 2.80014 D5 -2.41993 -0.00027 -0.00118 -0.02357 -0.02484 -2.44477 D6 0.69078 -0.00007 -0.00122 -0.02362 -0.02499 0.66579 D7 -1.00891 -0.00049 0.01999 -0.02420 -0.00420 -1.01311 D8 -3.04003 -0.00030 0.02247 -0.02944 -0.00709 -3.04712 D9 1.12800 -0.00014 0.02288 -0.02887 -0.00593 1.12206 D10 1.01841 0.00015 0.02351 -0.02121 0.00236 1.02077 D11 -1.01271 0.00035 0.02599 -0.02645 -0.00053 -1.01323 D12 -3.12786 0.00050 0.02640 -0.02589 0.00063 -3.12724 D13 -3.11908 0.00003 0.02338 -0.02205 0.00148 -3.11760 D14 1.13299 0.00023 0.02586 -0.02729 -0.00141 1.13158 D15 -0.98217 0.00038 0.02628 -0.02673 -0.00025 -0.98243 D16 -3.09366 -0.00039 -0.00643 0.00014 -0.00623 -3.09989 D17 0.06913 -0.00021 -0.01512 0.00012 -0.01503 0.05410 D18 0.01530 -0.00021 -0.00656 0.00008 -0.00647 0.00883 D19 -3.10509 -0.00004 -0.01525 0.00007 -0.01528 -3.12037 D20 -2.68935 -0.00024 0.00439 0.06964 0.07428 -2.61507 D21 1.58498 0.00031 0.00604 0.07355 0.07955 1.66453 D22 -0.52586 0.00003 0.00736 0.07274 0.08029 -0.44557 D23 0.47206 -0.00008 -0.00371 0.06962 0.06605 0.53810 D24 -1.53680 0.00047 -0.00207 0.07353 0.07132 -1.46548 D25 2.63555 0.00019 -0.00075 0.07272 0.07206 2.70761 D26 0.17393 -0.00039 0.01577 -0.11814 -0.10240 0.07152 D27 -1.95129 -0.00053 0.01113 -0.11987 -0.10870 -2.05998 D28 2.31373 -0.00010 0.01409 -0.12159 -0.10767 2.20606 D29 2.34570 -0.00022 0.01773 -0.11846 -0.10078 2.24492 D30 0.22049 -0.00036 0.01309 -0.12019 -0.10708 0.11341 D31 -1.79768 0.00007 0.01605 -0.12191 -0.10606 -1.90374 D32 -1.92380 -0.00044 0.01639 -0.11916 -0.10262 -2.02642 D33 2.23417 -0.00058 0.01175 -0.12089 -0.10891 2.12526 D34 0.21600 -0.00014 0.01471 -0.12261 -0.10789 0.10811 D35 0.55727 -0.00040 -0.03259 0.09752 0.06475 0.62202 D36 2.69033 -0.00027 -0.02852 0.09871 0.06999 2.76032 D37 -1.57795 -0.00037 -0.02965 0.10000 0.07036 -1.50759 D38 2.70139 -0.00012 -0.03103 0.09343 0.06227 2.76366 D39 -1.44873 0.00001 -0.02696 0.09461 0.06750 -1.38123 D40 0.56617 -0.00009 -0.02808 0.09591 0.06788 0.63405 D41 -1.55651 -0.00006 -0.02940 0.09924 0.06984 -1.48666 D42 0.57655 0.00007 -0.02533 0.10042 0.07508 0.65163 D43 2.59146 -0.00003 -0.02646 0.10172 0.07545 2.66691 Item Value Threshold Converged? Maximum Force 0.004511 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.175969 0.001800 NO RMS Displacement 0.043414 0.001200 NO Predicted change in Energy=-2.213992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459848 0.068667 0.385671 2 1 0 1.511021 0.086431 1.493731 3 1 0 2.507496 0.086846 0.033177 4 6 0 0.696018 1.260765 -0.106406 5 1 0 1.280216 2.105190 -0.459813 6 6 0 -0.640762 1.248291 -0.134150 7 1 0 -1.223105 2.080517 -0.520037 8 6 0 -1.439746 0.087042 0.381389 9 1 0 -2.389890 0.004003 -0.180085 10 1 0 -1.723215 0.322297 1.430616 11 6 0 0.757648 -1.214156 -0.086350 12 1 0 1.295391 -2.103232 0.289439 13 1 0 0.803730 -1.259970 -1.191398 14 6 0 -0.710514 -1.273509 0.364328 15 1 0 -1.254155 -1.969649 -0.301629 16 1 0 -0.758999 -1.710596 1.378654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109383 0.000000 3 H 1.105509 1.768101 0.000000 4 C 1.498891 2.145630 2.163105 0.000000 5 H 2.212360 2.818686 2.413083 1.085927 0.000000 6 C 2.464607 2.937701 3.359834 1.337126 2.128495 7 H 3.473627 3.937904 4.265929 2.127467 2.504167 8 C 2.899655 3.153463 3.962571 2.485368 3.489804 9 H 3.891625 4.245652 4.902728 3.332823 4.238268 10 H 3.359781 3.243439 4.461747 3.015932 3.971527 11 C 1.536725 2.180769 2.183773 2.475769 3.380918 12 H 2.180241 2.508274 2.516210 3.439828 4.274626 13 H 2.164004 3.085932 2.493254 2.746437 3.476573 14 C 2.551933 2.839051 3.509390 2.936404 4.007221 15 H 3.463080 3.885483 4.300150 3.778473 4.801288 16 H 3.012486 2.897505 3.963722 3.626494 4.700913 6 7 8 9 10 6 C 0.000000 7 H 1.086569 0.000000 8 C 1.500884 2.198509 0.000000 9 H 2.147047 2.406006 1.106762 0.000000 10 H 2.116048 2.673293 1.112015 1.772040 0.000000 11 C 2.832221 3.868634 2.596234 3.376343 3.288853 12 H 3.893690 4.949932 3.505243 4.271088 4.037011 13 H 3.081510 3.964548 3.053078 3.580446 3.970388 14 C 2.571540 3.506328 1.543751 2.179157 2.170053 15 H 3.280158 4.056169 2.175071 2.280344 2.910963 16 H 3.325292 4.265320 2.165516 2.833606 2.250570 11 12 13 14 15 11 C 0.000000 12 H 1.104918 0.000000 13 H 1.106957 1.773612 0.000000 14 C 1.536923 2.172028 2.171037 0.000000 15 H 2.159737 2.620571 2.351643 1.106189 0.000000 16 H 2.166312 2.358192 3.041439 1.105556 1.770774 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 1.407274 -0.251376 0.322585 2 1 0 1.376506 -0.355876 1.426607 3 1 0 2.457871 -0.432167 0.029821 4 6 0 0.958623 1.123901 -0.069842 5 1 0 1.736555 1.847749 -0.293681 6 6 0 -0.343224 1.412528 -0.168812 7 1 0 -0.701003 2.387795 -0.487370 8 6 0 -1.410995 0.413174 0.168542 9 1 0 -2.311053 0.600331 -0.447730 10 1 0 -1.716073 0.600031 1.221438 11 6 0 0.482701 -1.291874 -0.328606 12 1 0 0.785559 -2.311326 -0.028878 13 1 0 0.601855 -1.236554 -1.427740 14 6 0 -0.993609 -1.067057 0.034850 15 1 0 -1.622382 -1.554656 -0.733619 16 1 0 -1.212457 -1.581102 0.988851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6581076 4.5597172 2.5601831 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4199662797 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001090 -0.000685 -0.005440 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.248366732228E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9999 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 0.000384789 -0.000550785 0.000538931 2 1 -0.000088518 0.000406172 0.000167343 3 1 -0.000175941 -0.000036422 -0.000415638 4 6 -0.000001550 0.001290275 -0.001077372 5 1 0.000168199 -0.000152998 0.000623702 6 6 0.000037210 -0.001408246 -0.000277852 7 1 -0.000077177 0.000472169 0.000571477 8 6 0.000736895 0.000492020 0.000076972 9 1 0.000025324 -0.000095588 -0.000264641 10 1 -0.001075922 -0.000003718 -0.000050502 11 6 -0.000406332 -0.000153484 0.000180654 12 1 0.000355315 0.000003526 -0.000372245 13 1 0.000251590 -0.000349652 -0.000466892 14 6 0.000601066 0.001025086 -0.000097264 15 1 -0.000499235 -0.000295136 0.000481963 16 1 -0.000235715 -0.000643218 0.000381366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408246 RMS 0.000511468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614533 RMS 0.000240189 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -3.57D-04 DEPred=-2.21D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 2.4000D+00 1.2783D+00 Trust test= 1.61D+00 RLast= 4.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00622 0.01247 0.01496 0.01983 Eigenvalues --- 0.02838 0.03019 0.03739 0.04725 0.04810 Eigenvalues --- 0.05343 0.05786 0.06428 0.07712 0.08473 Eigenvalues --- 0.09239 0.09870 0.10057 0.10298 0.11611 Eigenvalues --- 0.12360 0.15789 0.16189 0.19403 0.20019 Eigenvalues --- 0.21894 0.26427 0.27604 0.31000 0.31413 Eigenvalues --- 0.32681 0.32726 0.32989 0.33072 0.33747 Eigenvalues --- 0.35240 0.35402 0.37081 0.48952 0.50207 Eigenvalues --- 0.66145 0.87136 Eigenvalue 1 is 8.95D-05 Eigenvector: D28 D34 D31 D27 D33 1 0.25502 0.25211 0.25135 0.25024 0.24733 D30 D26 D32 D29 D43 1 0.24658 0.24080 0.23789 0.23714 -0.18888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-6.84963060D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.68894 -4.68894 Iteration 1 RMS(Cart)= 0.12135808 RMS(Int)= 0.67790836 Iteration 2 RMS(Cart)= 0.11499944 RMS(Int)= 0.57048324 Iteration 3 RMS(Cart)= 0.11123381 RMS(Int)= 0.46652091 Iteration 4 RMS(Cart)= 0.10680202 RMS(Int)= 0.36699752 Iteration 5 RMS(Cart)= 0.10379328 RMS(Int)= 0.27406636 Iteration 6 RMS(Cart)= 0.10266230 RMS(Int)= 0.19229396 Iteration 7 RMS(Cart)= 0.08987673 RMS(Int)= 0.13353092 Iteration 8 RMS(Cart)= 0.06332463 RMS(Int)= 0.10497377 Iteration 9 RMS(Cart)= 0.02870277 RMS(Int)= 0.09769500 Iteration 10 RMS(Cart)= 0.00707407 RMS(Int)= 0.09683391 Iteration 11 RMS(Cart)= 0.00182596 RMS(Int)= 0.09665921 Iteration 12 RMS(Cart)= 0.00054894 RMS(Int)= 0.09661381 Iteration 13 RMS(Cart)= 0.00023671 RMS(Int)= 0.09659931 Iteration 14 RMS(Cart)= 0.00012565 RMS(Int)= 0.09659415 Iteration 15 RMS(Cart)= 0.00007109 RMS(Int)= 0.09659212 Iteration 16 RMS(Cart)= 0.00004032 RMS(Int)= 0.09659125 Iteration 17 RMS(Cart)= 0.00002268 RMS(Int)= 0.09659084 Iteration 18 RMS(Cart)= 0.00001266 RMS(Int)= 0.09659064 Iteration 19 RMS(Cart)= 0.00000703 RMS(Int)= 0.09659054 Iteration 20 RMS(Cart)= 0.00000390 RMS(Int)= 0.09659049 Iteration 21 RMS(Cart)= 0.00000216 RMS(Int)= 0.09659046 Iteration 22 RMS(Cart)= 0.00000119 RMS(Int)= 0.09659044 Iteration 23 RMS(Cart)= 0.00000066 RMS(Int)= 0.09659043 Iteration 1 RMS(Cart)= 0.12072338 RMS(Int)= 0.62055018 Iteration 2 RMS(Cart)= 0.11467387 RMS(Int)= 0.51363262 Iteration 3 RMS(Cart)= 0.10945004 RMS(Int)= 0.41030779 Iteration 4 RMS(Cart)= 0.10497523 RMS(Int)= 0.31167091 Iteration 5 RMS(Cart)= 0.10288517 RMS(Int)= 0.22045590 Iteration 6 RMS(Cart)= 0.09964735 RMS(Int)= 0.14434171 Iteration 7 RMS(Cart)= 0.07536001 RMS(Int)= 0.09815704 Iteration 8 RMS(Cart)= 0.04329835 RMS(Int)= 0.08354808 Iteration 9 RMS(Cart)= 0.00896885 RMS(Int)= 0.08229917 Iteration 10 RMS(Cart)= 0.00171325 RMS(Int)= 0.08217138 Iteration 11 RMS(Cart)= 0.00044331 RMS(Int)= 0.08214836 Iteration 12 RMS(Cart)= 0.00015720 RMS(Int)= 0.08214385 Iteration 13 RMS(Cart)= 0.00006470 RMS(Int)= 0.08214302 Iteration 14 RMS(Cart)= 0.00002838 RMS(Int)= 0.08214289 Iteration 15 RMS(Cart)= 0.00001272 RMS(Int)= 0.08214289 Iteration 16 RMS(Cart)= 0.00000575 RMS(Int)= 0.08214289 Iteration 17 RMS(Cart)= 0.00000261 RMS(Int)= 0.08214290 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.08214290 Iteration 19 RMS(Cart)= 0.00000054 RMS(Int)= 0.08214290 ITry= 2 IFail=0 DXMaxC= 2.87D+00 DCOld= 3.08D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09643 0.00017 -0.01298 -0.01867 -0.02978 2.06665 R2 2.08911 -0.00003 -0.00738 -0.01144 -0.01767 2.07144 R3 2.83249 0.00046 -0.00297 -0.00449 0.07356 2.90605 R4 2.90399 0.00036 0.05798 0.08105 0.13951 3.04350 R5 2.05210 -0.00023 -0.00677 -0.00491 -0.01119 2.04092 R6 2.52680 0.00015 0.00229 0.00269 0.05896 2.58576 R7 2.05332 0.00020 0.00301 0.00837 0.01055 2.06387 R8 2.83626 -0.00020 -0.01986 -0.02444 -0.06804 2.76822 R9 2.09148 0.00012 -0.01112 -0.01257 -0.02243 2.06904 R10 2.10140 0.00023 0.01265 0.01563 0.02672 2.12812 R11 2.91727 0.00017 0.01163 0.01242 -0.04352 2.87375 R12 2.08799 0.00004 -0.00295 -0.00749 -0.00969 2.07830 R13 2.09184 0.00049 0.01049 0.00955 0.01909 2.11093 R14 2.90436 0.00049 -0.01013 -0.02612 -0.08235 2.82201 R15 2.09039 0.00014 0.01108 0.00987 0.01997 2.11036 R16 2.08920 0.00061 0.01046 0.01274 0.02193 2.11113 A1 1.84886 0.00018 0.02393 0.02515 0.03349 1.88236 A2 1.91630 -0.00027 -0.02591 -0.02762 -0.05181 1.86449 A3 1.91903 0.00014 -0.01068 -0.01943 0.00035 1.91938 A4 1.94461 -0.00017 -0.02039 -0.02415 0.01617 1.96078 A5 1.92711 -0.00013 0.01346 0.02893 0.05964 1.98675 A6 1.90733 0.00025 0.01890 0.01629 -0.06081 1.84652 A7 2.03884 -0.00013 -0.02625 -0.04549 -0.02118 2.01766 A8 2.10465 -0.00045 0.02813 0.06909 -0.00030 2.10435 A9 2.13926 0.00059 -0.00190 -0.02503 0.02064 2.15990 A10 2.13653 -0.00026 -0.02124 -0.04494 0.03264 2.16916 A11 2.13211 0.00043 0.04971 0.11025 -0.04008 2.09203 A12 2.01449 -0.00017 -0.02792 -0.06405 0.00013 2.01463 A13 1.91857 0.00004 -0.02676 -0.05351 0.01315 1.93172 A14 1.87142 0.00008 -0.01173 -0.02588 0.11580 1.98722 A15 2.01156 0.00002 0.04523 0.08115 -0.24681 1.76475 A16 1.85011 -0.00025 -0.00385 0.00086 -0.04889 1.80122 A17 1.91113 -0.00005 0.01167 0.03196 0.11295 2.02407 A18 1.89367 0.00015 -0.01877 -0.04202 0.06918 1.96285 A19 1.92288 -0.00003 0.00194 0.02355 0.11291 2.03578 A20 1.89880 0.00007 -0.01358 -0.00816 -0.01975 1.87906 A21 1.95916 -0.00022 -0.02965 -0.09154 -0.26543 1.69372 A22 1.86080 -0.00026 0.01687 0.03735 0.02366 1.88446 A23 1.91145 0.00029 0.00864 0.01292 0.09166 2.00311 A24 1.90805 0.00014 0.01839 0.03263 0.05348 1.96153 A25 2.00473 0.00000 0.00277 -0.02989 -0.37228 1.63245 A26 1.90618 -0.00011 0.00772 0.02958 0.19300 2.09918 A27 1.89397 0.00005 -0.01468 -0.01466 0.01093 1.90490 A28 1.89361 0.00012 0.01663 0.03158 0.20303 2.09664 A29 1.90307 0.00021 -0.01186 -0.02964 0.00212 1.90519 A30 1.85667 -0.00030 -0.00079 0.01636 -0.03929 1.81738 D1 1.73226 -0.00031 -0.09913 -0.23096 -0.30047 1.43180 D2 -1.44036 -0.00020 -0.09982 -0.28171 -0.32165 -1.76201 D3 -0.31042 -0.00026 -0.10000 -0.23013 -0.31852 -0.62894 D4 2.80014 -0.00015 -0.10069 -0.28087 -0.33970 2.46044 D5 -2.44477 -0.00015 -0.11647 -0.26181 -0.36185 -2.80662 D6 0.66579 -0.00004 -0.11716 -0.31255 -0.38303 0.28276 D7 -1.01311 -0.00030 -0.01968 -0.10417 -0.11476 -1.12787 D8 -3.04712 -0.00002 -0.03324 -0.15774 -0.20076 3.03531 D9 1.12206 -0.00011 -0.02783 -0.13422 -0.11547 1.00659 D10 1.02077 -0.00008 0.01108 -0.06798 -0.03439 0.98639 D11 -1.01323 0.00020 -0.00247 -0.12154 -0.12039 -1.13362 D12 -3.12724 0.00012 0.00293 -0.09802 -0.03510 3.12085 D13 -3.11760 -0.00022 0.00696 -0.06832 -0.01774 -3.13534 D14 1.13158 0.00007 -0.00659 -0.12189 -0.10375 1.02783 D15 -0.98243 -0.00002 -0.00119 -0.09837 -0.01846 -1.00088 D16 -3.09989 -0.00014 -0.02919 0.01221 -0.05593 3.12736 D17 0.05410 0.00011 -0.07050 -0.11606 -0.20461 -0.15051 D18 0.00883 -0.00003 -0.03032 -0.04176 -0.07971 -0.07087 D19 -3.12037 0.00022 -0.07162 -0.17003 -0.22838 2.93444 D20 -2.61507 0.00009 0.34829 0.89123 1.17677 -1.43830 D21 1.66453 0.00032 0.37301 0.93149 1.16078 2.82531 D22 -0.44557 0.00006 0.37648 0.95205 1.16181 0.71624 D23 0.53810 0.00032 0.30969 0.77132 1.04057 1.57867 D24 -1.46548 0.00055 0.33441 0.81158 1.02457 -0.44091 D25 2.70761 0.00029 0.33788 0.83215 1.02561 -2.54997 D26 0.07152 -0.00023 -0.48015 -1.30987 -1.53586 -1.46433 D27 -2.05998 -0.00031 -0.50967 -1.35282 -1.64178 2.58142 D28 2.20606 0.00008 -0.50488 -1.38015 -1.72112 0.48493 D29 2.24492 -0.00021 -0.47257 -1.29420 -1.61949 0.62543 D30 0.11341 -0.00029 -0.50209 -1.33714 -1.72541 -1.61200 D31 -1.90374 0.00010 -0.49729 -1.36448 -1.80475 2.57470 D32 -2.02642 -0.00046 -0.48117 -1.29910 -1.56410 2.69267 D33 2.12526 -0.00053 -0.51068 -1.34205 -1.67002 0.45523 D34 0.10811 -0.00014 -0.50589 -1.36938 -1.74936 -1.64125 D35 0.62202 0.00005 0.30363 0.91725 1.00887 1.63090 D36 2.76032 0.00000 0.32817 0.95915 1.10989 -2.41297 D37 -1.50759 -0.00018 0.32993 0.97978 1.18947 -0.31812 D38 2.76366 0.00007 0.29197 0.89397 1.02592 -2.49360 D39 -1.38123 0.00002 0.31651 0.93587 1.12694 -0.25428 D40 0.63405 -0.00017 0.31827 0.95651 1.20652 1.84057 D41 -1.48666 0.00000 0.32750 0.96489 1.15532 -0.33134 D42 0.65163 -0.00004 0.35204 1.00679 1.25634 1.90798 D43 2.66691 -0.00023 0.35380 1.02743 1.33592 -2.28035 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 2.865335 0.001800 NO RMS Displacement 0.699239 0.001200 NO Predicted change in Energy=-4.426503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494478 -0.091503 0.253387 2 1 0 1.777118 -0.302621 1.288548 3 1 0 2.415268 0.002039 -0.333944 4 6 0 0.677845 1.211437 0.271761 5 1 0 1.255248 2.123867 0.293911 6 6 0 -0.688105 1.177720 0.198572 7 1 0 -1.327349 2.063002 0.219504 8 6 0 -1.372293 -0.085563 -0.087569 9 1 0 -1.385023 -0.283102 -1.164417 10 1 0 -2.464558 -0.084313 0.186624 11 6 0 0.491324 -1.230139 -0.286111 12 1 0 0.898125 -2.248907 -0.364582 13 1 0 0.140601 -0.919987 -1.300319 14 6 0 -0.562075 -1.055757 0.757930 15 1 0 -1.052002 -1.949361 1.214641 16 1 0 -0.127619 -0.507872 1.629204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093625 0.000000 3 H 1.096158 1.769897 0.000000 4 C 1.537817 2.129467 2.201855 0.000000 5 H 2.228618 2.673854 2.498400 1.080006 0.000000 6 C 2.525391 3.075188 3.361060 1.368324 2.163539 7 H 3.550457 4.046818 4.308254 2.179150 2.584385 8 C 2.886982 3.443778 3.796577 2.452426 3.454140 9 H 3.215339 4.002069 3.900411 2.924325 3.858918 10 H 3.959605 4.387905 4.908274 3.400134 4.327184 11 C 1.610549 2.234526 2.285194 2.511435 3.488461 12 H 2.322050 2.700648 2.714668 3.525258 4.436474 13 H 2.221119 3.124350 2.637826 2.702413 3.612348 14 C 2.326749 2.514079 3.343007 2.629436 3.691610 15 H 3.295482 3.274314 4.269431 3.724519 4.770988 16 H 2.167357 1.945815 3.252728 2.333978 3.259046 6 7 8 9 10 6 C 0.000000 7 H 1.092151 0.000000 8 C 1.464881 2.170862 0.000000 9 H 2.115995 2.724475 1.094890 0.000000 10 H 2.179141 2.430079 1.126155 1.740754 0.000000 11 C 2.724657 3.795786 2.196029 2.277933 3.205251 12 H 3.817728 4.887377 3.148269 3.117193 4.036946 13 H 2.708100 3.655538 2.110894 1.658801 3.113872 14 C 2.305902 3.256102 1.520723 2.229273 2.211229 15 H 3.308090 4.143087 2.296102 2.923566 2.555492 16 H 2.280806 3.167965 2.162145 3.071792 2.778799 11 12 13 14 15 11 C 0.000000 12 H 1.099788 0.000000 13 H 1.117058 1.793175 0.000000 14 C 1.493346 2.194499 2.179123 0.000000 15 H 2.269668 2.527186 2.967648 1.116755 0.000000 16 H 2.138502 2.838756 2.970502 1.117160 1.761884 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 1.487443 0.009830 0.055061 2 1 0 1.788323 -0.169029 1.091157 3 1 0 2.398111 0.117246 -0.545529 4 6 0 0.632336 1.287982 0.054121 5 1 0 1.182310 2.217451 0.048585 6 6 0 -0.732745 1.211984 -0.001454 7 1 0 -1.397987 2.078106 0.007392 8 6 0 -1.381990 -0.077312 -0.250598 9 1 0 -1.401319 -0.299748 -1.322481 10 1 0 -2.470534 -0.102273 0.036933 11 6 0 0.512707 -1.170195 -0.446236 12 1 0 0.948964 -2.177942 -0.506730 13 1 0 0.141049 -0.893917 -1.462779 14 6 0 -0.533227 -1.003363 0.606508 15 1 0 -0.990760 -1.900452 1.089246 16 1 0 -0.105300 -0.422992 1.459793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9743811 4.7503448 2.8930985 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 149.1538236555 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991391 0.029315 -0.040760 -0.120925 Ang= 15.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.538623483838E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0025 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 -0.015306972 0.002016767 -0.024916653 2 1 0.005864186 -0.004337494 0.003793876 3 1 -0.002645455 -0.001068959 -0.002334279 4 6 -0.017758897 -0.005471087 -0.010406293 5 1 -0.001406414 0.000302488 0.004860998 6 6 0.037573983 0.044185861 -0.013005673 7 1 0.006588562 0.000665444 0.002665653 8 6 -0.064023704 0.004306118 0.031872826 9 1 -0.003207378 -0.003972305 -0.008407608 10 1 0.007813287 0.001860331 0.000242312 11 6 0.067646529 -0.001901877 0.007969086 12 1 0.005296968 0.005895015 0.001762626 13 1 0.010365900 -0.009970649 -0.002559523 14 6 -0.028700555 -0.028925118 0.008423563 15 1 0.001963128 0.007763437 -0.013486723 16 1 -0.010063168 -0.011347970 0.013525812 ------------------------------------------------------------------- Cartesian Forces: Max 0.067646529 RMS 0.019154868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051374277 RMS 0.011971995 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 15 14 DE= 5.63D-02 DEPred=-4.43D-02 R=-1.27D+00 Trust test=-1.27D+00 RLast= 6.78D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53419. Iteration 1 RMS(Cart)= 0.14944039 RMS(Int)= 0.27454976 Iteration 2 RMS(Cart)= 0.10897876 RMS(Int)= 0.17397031 Iteration 3 RMS(Cart)= 0.09879174 RMS(Int)= 0.08240032 Iteration 4 RMS(Cart)= 0.06562944 RMS(Int)= 0.02390848 Iteration 5 RMS(Cart)= 0.01052748 RMS(Int)= 0.02041094 Iteration 6 RMS(Cart)= 0.00015811 RMS(Int)= 0.02041026 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.02041026 Iteration 8 RMS(Cart)= 0.00000004 RMS(Int)= 0.02041026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06665 0.00594 0.01591 0.00000 0.01591 2.08256 R2 2.07144 -0.00106 0.00944 0.00000 0.00944 2.08088 R3 2.90605 0.01111 -0.03929 0.00000 -0.05966 2.84639 R4 3.04350 -0.02024 -0.07452 0.00000 -0.07794 2.96555 R5 2.04092 -0.00040 0.00598 0.00000 0.00598 2.04689 R6 2.58576 -0.00791 -0.03149 0.00000 -0.04585 2.53991 R7 2.06387 -0.00327 -0.00563 0.00000 -0.00563 2.05823 R8 2.76822 0.04297 0.03634 0.00000 0.04080 2.80902 R9 2.06904 0.00902 0.01198 0.00000 0.01198 2.08103 R10 2.12812 -0.00752 -0.01427 0.00000 -0.01427 2.11385 R11 2.87375 0.03256 0.02325 0.00000 0.04351 2.91726 R12 2.07830 -0.00363 0.00518 0.00000 0.00518 2.08348 R13 2.11093 -0.00370 -0.01020 0.00000 -0.01020 2.10074 R14 2.82201 0.05137 0.04399 0.00000 0.05543 2.87745 R15 2.11036 -0.01259 -0.01067 0.00000 -0.01067 2.09970 R16 2.11113 0.00107 -0.01171 0.00000 -0.01171 2.09941 A1 1.88236 0.00143 -0.01789 0.00000 -0.01501 1.86734 A2 1.86449 -0.00692 0.02768 0.00000 0.02924 1.89373 A3 1.91938 0.00053 -0.00019 0.00000 -0.00388 1.91550 A4 1.96078 0.00266 -0.00864 0.00000 -0.02242 1.93836 A5 1.98675 -0.00910 -0.03186 0.00000 -0.03792 1.94884 A6 1.84652 0.01141 0.03248 0.00000 0.05266 1.89918 A7 2.01766 -0.00721 0.01131 0.00000 -0.00144 2.01622 A8 2.10435 0.01722 0.00016 0.00000 0.02516 2.12951 A9 2.15990 -0.00962 -0.01103 0.00000 -0.02340 2.13650 A10 2.16916 -0.00400 -0.01743 0.00000 -0.04216 2.12700 A11 2.09203 -0.00368 0.02141 0.00000 0.07241 2.16444 A12 2.01463 0.00794 -0.00007 0.00000 -0.02409 1.99054 A13 1.93172 -0.01196 -0.00702 0.00000 -0.03613 1.89558 A14 1.98722 0.01280 -0.06186 0.00000 -0.09202 1.89520 A15 1.76475 -0.00006 0.13184 0.00000 0.22064 1.98538 A16 1.80122 0.00000 0.02612 0.00000 0.04030 1.84152 A17 2.02407 -0.00274 -0.06033 0.00000 -0.08002 1.94405 A18 1.96285 0.00229 -0.03696 0.00000 -0.06681 1.89605 A19 2.03578 0.00290 -0.06031 0.00000 -0.08228 1.95350 A20 1.87906 -0.01288 0.01055 0.00000 0.00490 1.88396 A21 1.69372 0.00875 0.14179 0.00000 0.18812 1.88184 A22 1.88446 -0.00105 -0.01264 0.00000 -0.00350 1.88097 A23 2.00311 0.00374 -0.04896 0.00000 -0.07122 1.93189 A24 1.96153 -0.00193 -0.02857 0.00000 -0.02996 1.93157 A25 1.63245 0.02142 0.19887 0.00000 0.29331 1.92577 A26 2.09918 -0.00339 -0.10310 0.00000 -0.14469 1.95449 A27 1.90490 -0.01104 -0.00584 0.00000 -0.01861 1.88630 A28 2.09664 -0.00035 -0.10845 0.00000 -0.14537 1.95127 A29 1.90519 -0.00972 -0.00113 0.00000 -0.01890 1.88629 A30 1.81738 0.00126 0.02099 0.00000 0.03861 1.85599 D1 1.43180 -0.00225 0.16050 0.00000 0.15978 1.59158 D2 -1.76201 0.00535 0.17182 0.00000 0.16612 -1.59590 D3 -0.62894 -0.00115 0.17015 0.00000 0.17278 -0.45615 D4 2.46044 0.00646 0.18146 0.00000 0.17912 2.63955 D5 -2.80662 0.00062 0.19330 0.00000 0.19844 -2.60817 D6 0.28276 0.00822 0.20461 0.00000 0.20478 0.48754 D7 -1.12787 -0.00064 0.06130 0.00000 0.06033 -1.06753 D8 3.03531 0.00884 0.10724 0.00000 0.11322 -3.13466 D9 1.00659 0.01111 0.06168 0.00000 0.05463 1.06122 D10 0.98639 -0.00470 0.01837 0.00000 0.01373 1.00011 D11 -1.13362 0.00478 0.06431 0.00000 0.06661 -1.06701 D12 3.12085 0.00705 0.01875 0.00000 0.00802 3.12887 D13 -3.13534 0.00110 0.00948 0.00000 -0.00199 -3.13733 D14 1.02783 0.01058 0.05542 0.00000 0.05089 1.07873 D15 -1.00088 0.01285 0.00986 0.00000 -0.00769 -1.00858 D16 3.12736 -0.00685 0.02988 0.00000 0.03811 -3.11771 D17 -0.15051 -0.00387 0.10930 0.00000 0.11837 -0.03214 D18 -0.07087 0.00158 0.04258 0.00000 0.04571 -0.02517 D19 2.93444 0.00455 0.12200 0.00000 0.12597 3.06040 D20 -1.43830 0.00030 -0.62861 0.00000 -0.63386 -2.07216 D21 2.82531 0.00026 -0.62007 0.00000 -0.60856 2.21675 D22 0.71624 -0.00875 -0.62062 0.00000 -0.61285 0.10339 D23 1.57867 0.00220 -0.55586 0.00000 -0.56134 1.01734 D24 -0.44091 0.00217 -0.54731 0.00000 -0.53603 -0.97694 D25 -2.54997 -0.00685 -0.54786 0.00000 -0.54032 -3.09030 D26 -1.46433 0.02835 0.82043 0.00000 0.81266 -0.65167 D27 2.58142 0.01367 0.87702 0.00000 0.86456 -2.83721 D28 0.48493 0.02413 0.91940 0.00000 0.92245 1.40738 D29 0.62543 0.01232 0.86511 0.00000 0.87220 1.49763 D30 -1.61200 -0.00236 0.92169 0.00000 0.92410 -0.68791 D31 2.57470 0.00810 0.96407 0.00000 0.98198 -2.72651 D32 2.69267 0.01208 0.83552 0.00000 0.82597 -2.76455 D33 0.45523 -0.00260 0.89210 0.00000 0.87786 1.33310 D34 -1.64125 0.00787 0.93449 0.00000 0.93575 -0.70550 D35 1.63090 -0.02220 -0.53893 0.00000 -0.52210 1.10879 D36 -2.41297 -0.00983 -0.59289 0.00000 -0.57405 -2.98703 D37 -0.31812 -0.01684 -0.63540 0.00000 -0.63214 -0.95026 D38 -2.49360 -0.01147 -0.54803 0.00000 -0.53873 -3.03233 D39 -0.25428 0.00090 -0.60200 0.00000 -0.59068 -0.84496 D40 1.84057 -0.00611 -0.64451 0.00000 -0.64877 1.19181 D41 -0.33134 -0.01149 -0.61716 0.00000 -0.61673 -0.94807 D42 1.90798 0.00088 -0.67112 0.00000 -0.66868 1.23930 D43 -2.28035 -0.00613 -0.71363 0.00000 -0.72677 -3.00712 Item Value Threshold Converged? Maximum Force 0.051374 0.000450 NO RMS Force 0.011972 0.000300 NO Maximum Displacement 1.678656 0.001800 NO RMS Displacement 0.403401 0.001200 NO Predicted change in Energy=-6.321071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502789 0.008335 0.324190 2 1 0 1.674090 -0.091344 1.408264 3 1 0 2.492914 0.070148 -0.153691 4 6 0 0.704551 1.262053 0.079673 5 1 0 1.286156 2.157995 -0.099986 6 6 0 -0.638703 1.253847 0.033746 7 1 0 -1.212820 2.157840 -0.164939 8 6 0 -1.468087 0.028474 0.175802 9 1 0 -2.048319 -0.112359 -0.749514 10 1 0 -2.225576 0.201937 0.980408 11 6 0 0.683166 -1.223558 -0.198655 12 1 0 1.220883 -2.172972 -0.040410 13 1 0 0.534205 -1.096289 -1.292915 14 6 0 -0.654808 -1.235484 0.528145 15 1 0 -1.225712 -2.167100 0.326335 16 1 0 -0.453746 -1.222585 1.620685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102043 0.000000 3 H 1.101153 1.770948 0.000000 4 C 1.506247 2.129987 2.161791 0.000000 5 H 2.201793 2.735843 2.412106 1.083169 0.000000 6 C 2.494322 3.007965 3.353103 1.344064 2.130833 7 H 3.497735 3.983472 4.253358 2.130395 2.499820 8 C 2.974648 3.377366 3.974901 2.500263 3.492388 9 H 3.711842 4.302648 4.583788 3.186668 4.085966 10 H 3.790622 3.934015 4.854658 3.243581 4.162413 11 C 1.569302 2.201370 2.225059 2.501236 3.436311 12 H 2.229463 2.576281 2.581178 3.475689 4.331868 13 H 2.184806 3.099294 2.548518 2.734006 3.546671 14 C 2.498782 2.739969 3.475303 2.878658 3.959494 15 H 3.489591 3.726686 4.366221 3.942822 5.019729 16 H 2.650301 2.419197 3.674558 3.144804 4.173283 6 7 8 9 10 6 C 0.000000 7 H 1.089169 0.000000 8 C 1.486472 2.171512 0.000000 9 H 2.113536 2.488693 1.101232 0.000000 10 H 2.126230 2.482550 1.118602 1.767153 0.000000 11 C 2.817602 3.876822 2.517080 2.999869 3.447173 12 H 3.899570 4.969341 3.481907 3.928948 4.308172 13 H 2.942598 3.861836 2.726059 2.816529 3.803917 14 C 2.538003 3.508047 1.543749 2.199021 2.176703 15 H 3.483255 4.352771 2.214035 2.460912 2.653276 16 H 2.947083 3.897681 2.163729 3.064817 2.361906 11 12 13 14 15 11 C 0.000000 12 H 1.102528 0.000000 13 H 1.111662 1.788726 0.000000 14 C 1.522680 2.172638 2.179309 0.000000 15 H 2.193103 2.473938 2.620289 1.111111 0.000000 16 H 2.145359 2.543001 3.079134 1.110961 1.778590 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 1.476429 -0.080644 0.217165 2 1 0 1.595544 -0.253356 1.299052 3 1 0 2.486917 -0.070728 -0.220276 4 6 0 0.787198 1.243704 0.017557 5 1 0 1.442565 2.099573 -0.088450 6 6 0 -0.549767 1.343972 -0.077186 7 1 0 -1.044384 2.300016 -0.243386 8 6 0 -1.475710 0.181818 -0.036845 9 1 0 -2.027081 0.138587 -0.989122 10 1 0 -2.249634 0.369663 0.748665 11 6 0 0.586637 -1.213262 -0.405857 12 1 0 1.043147 -2.209409 -0.283965 13 1 0 0.492306 -1.014286 -1.495491 14 6 0 -0.776646 -1.159876 0.270282 15 1 0 -1.408639 -2.030986 -0.005978 16 1 0 -0.619595 -1.223347 1.368254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7150803 4.5611737 2.5812710 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6530056717 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997364 0.006267 -0.010270 -0.071558 Ang= 8.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997854 -0.031869 0.025885 0.051004 Ang= -7.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.304325186090E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 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 -0.011242380 -0.007494933 -0.007576739 2 1 0.002182438 -0.001444283 0.002482061 3 1 -0.000427410 -0.001881229 -0.001220100 4 6 -0.006435304 -0.003535494 -0.002729990 5 1 0.000106995 0.001949382 0.002206743 6 6 0.013764772 0.007619597 -0.003103652 7 1 0.001266019 0.001441160 0.001019377 8 6 -0.007561660 -0.007981011 0.010011079 9 1 -0.001200790 -0.003025508 -0.003441318 10 1 0.001081250 -0.001457963 -0.002583176 11 6 0.012715969 0.011338064 0.000227439 12 1 0.001692493 0.002485156 -0.000215178 13 1 0.000837096 -0.002753021 0.002515479 14 6 -0.005809598 0.001797746 0.003035011 15 1 0.001326892 0.005331457 -0.001036888 16 1 -0.002296781 -0.002389119 0.000409853 ------------------------------------------------------------------- Cartesian Forces: Max 0.013764772 RMS 0.005095382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015386744 RMS 0.002732741 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 ITU= 0 -1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00657 0.01243 0.01475 0.01906 Eigenvalues --- 0.02855 0.03181 0.04019 0.04672 0.04846 Eigenvalues --- 0.05300 0.05632 0.06206 0.07397 0.07770 Eigenvalues --- 0.08692 0.09694 0.09827 0.09963 0.11503 Eigenvalues --- 0.11961 0.15729 0.16180 0.17985 0.19002 Eigenvalues --- 0.21391 0.26502 0.27226 0.31165 0.31346 Eigenvalues --- 0.32679 0.32752 0.32989 0.33097 0.33740 Eigenvalues --- 0.35228 0.35400 0.36826 0.48782 0.51122 Eigenvalues --- 0.64106 0.83579 RFO step: Lambda=-1.30902249D-03 EMin= 6.07285544D-04 Quartic linear search produced a step of -0.28662. Iteration 1 RMS(Cart)= 0.07281733 RMS(Int)= 0.00478071 Iteration 2 RMS(Cart)= 0.00371171 RMS(Int)= 0.00361464 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00361464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00361464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08256 0.00291 0.00398 0.00228 0.00626 2.08882 R2 2.08088 0.00004 0.00236 -0.00133 0.00103 2.08191 R3 2.84639 -0.00117 -0.00398 0.00118 -0.00657 2.83982 R4 2.96555 -0.01539 -0.01765 -0.00401 -0.02317 2.94238 R5 2.04689 0.00130 0.00149 -0.00091 0.00058 2.04747 R6 2.53991 -0.00715 -0.00376 -0.00725 -0.01300 2.52691 R7 2.05823 0.00034 -0.00141 0.00117 -0.00024 2.05800 R8 2.80902 0.01153 0.00781 0.00675 0.01609 2.82512 R9 2.08103 0.00391 0.00300 0.00327 0.00626 2.08729 R10 2.11385 -0.00282 -0.00357 -0.00113 -0.00469 2.10916 R11 2.91726 -0.00371 0.00000 -0.00747 -0.00370 2.91357 R12 2.08348 -0.00135 0.00129 -0.00205 -0.00075 2.08272 R13 2.10074 -0.00290 -0.00255 0.00210 -0.00045 2.10028 R14 2.87745 0.00707 0.00771 0.01945 0.02885 2.90630 R15 2.09970 -0.00496 -0.00267 -0.00483 -0.00749 2.09220 R16 2.09941 -0.00004 -0.00293 0.00595 0.00302 2.10243 A1 1.86734 0.00031 -0.00530 0.00309 -0.00184 1.86551 A2 1.89373 0.00024 0.00647 -0.00967 -0.00320 1.89053 A3 1.91550 -0.00091 0.00101 -0.00425 -0.00380 1.91170 A4 1.93836 0.00028 0.00179 -0.00764 -0.00760 1.93076 A5 1.94884 -0.00235 -0.00623 -0.00311 -0.01029 1.93855 A6 1.89918 0.00241 0.00234 0.02077 0.02601 1.92519 A7 2.01622 0.00011 0.00648 -0.00669 -0.00260 2.01362 A8 2.12951 0.00112 -0.00713 0.00361 0.00094 2.13045 A9 2.13650 -0.00122 0.00079 0.00403 0.00245 2.13894 A10 2.12700 -0.00156 0.00273 -0.00571 -0.00782 2.11918 A11 2.16444 -0.00072 -0.00927 0.00175 0.00259 2.16703 A12 1.99054 0.00229 0.00687 0.00360 0.00567 1.99621 A13 1.89558 0.00157 0.00659 -0.00434 -0.00306 1.89252 A14 1.89520 0.00292 -0.00682 0.01551 0.00307 1.89827 A15 1.98538 -0.00354 0.00750 -0.00753 0.01694 2.00232 A16 1.84152 -0.00025 0.00246 -0.00345 0.00121 1.84272 A17 1.94405 -0.00025 -0.00944 -0.00342 -0.01734 1.92671 A18 1.89605 -0.00012 -0.00068 0.00411 -0.00160 1.89444 A19 1.95350 -0.00205 -0.00878 -0.00855 -0.02094 1.93256 A20 1.88396 0.00078 0.00425 0.00372 0.00662 1.89058 A21 1.88184 0.00078 0.02216 0.00055 0.03053 1.91237 A22 1.88097 -0.00051 -0.00578 -0.01041 -0.01480 1.86617 A23 1.93189 0.00169 -0.00586 0.01338 0.00437 1.93626 A24 1.93157 -0.00074 -0.00674 0.00115 -0.00658 1.92499 A25 1.92577 0.00047 0.02263 0.00046 0.03925 1.96501 A26 1.95449 -0.00151 -0.01385 -0.01092 -0.03113 1.92336 A27 1.88630 0.00014 0.00220 0.00556 0.00433 1.89063 A28 1.95127 0.00045 -0.01653 0.00474 -0.01733 1.93394 A29 1.88629 0.00076 0.00481 0.00970 0.01056 1.89684 A30 1.85599 -0.00026 0.00019 -0.00900 -0.00629 1.84970 D1 1.59158 -0.00060 0.04032 -0.05654 -0.01642 1.57516 D2 -1.59590 -0.00032 0.04458 -0.03367 0.01028 -1.58561 D3 -0.45615 -0.00129 0.04177 -0.05004 -0.00796 -0.46411 D4 2.63955 -0.00101 0.04603 -0.02717 0.01874 2.65829 D5 -2.60817 -0.00017 0.04684 -0.05530 -0.00773 -2.61590 D6 0.48754 0.00011 0.05109 -0.03243 0.01897 0.50651 D7 -1.06753 0.00036 0.01560 0.03798 0.05350 -1.01404 D8 -3.13466 0.00169 0.02509 0.05341 0.07950 -3.05516 D9 1.06122 0.00171 0.01744 0.04967 0.06607 1.12729 D10 1.00011 -0.00131 0.00592 0.03714 0.04250 1.04261 D11 -1.06701 0.00002 0.01541 0.05257 0.06850 -0.99851 D12 3.12887 0.00004 0.00776 0.04883 0.05507 -3.09925 D13 -3.13733 -0.00083 0.00566 0.03983 0.04400 -3.09334 D14 1.07873 0.00049 0.01515 0.05526 0.07000 1.14873 D15 -1.00858 0.00051 0.00750 0.05152 0.05657 -0.95201 D16 -3.11771 0.00081 0.00511 -0.02262 -0.01691 -3.13462 D17 -0.03214 0.00102 0.02472 -0.03075 -0.00515 -0.03729 D18 -0.02517 0.00115 0.00975 0.00155 0.01157 -0.01360 D19 3.06040 0.00136 0.02935 -0.00658 0.02333 3.08374 D20 -2.07216 0.00259 -0.15561 0.09755 -0.05954 -2.13170 D21 2.21675 0.00054 -0.15828 0.09579 -0.06096 2.15579 D22 0.10339 0.00094 -0.15735 0.08439 -0.07252 0.03087 D23 1.01734 0.00268 -0.13736 0.08972 -0.04891 0.96842 D24 -0.97694 0.00063 -0.14003 0.08796 -0.05033 -1.02727 D25 -3.09030 0.00103 -0.13909 0.07656 -0.06189 3.13100 D26 -0.65167 0.00094 0.20728 -0.06501 0.14085 -0.51082 D27 -2.83721 0.00111 0.22277 -0.06349 0.15759 -2.67962 D28 1.40738 0.00220 0.22892 -0.04973 0.17992 1.58730 D29 1.49763 0.00016 0.21419 -0.07913 0.13584 1.63347 D30 -0.68791 0.00033 0.22968 -0.07761 0.15258 -0.53533 D31 -2.72651 0.00142 0.23583 -0.06384 0.17491 -2.55159 D32 -2.76455 -0.00036 0.21157 -0.08278 0.12673 -2.63782 D33 1.33310 -0.00019 0.22705 -0.08126 0.14347 1.47657 D34 -0.70550 0.00090 0.23320 -0.06750 0.16580 -0.53970 D35 1.10879 0.00082 -0.13952 -0.00141 -0.13821 0.97058 D36 -2.98703 -0.00047 -0.15358 -0.01181 -0.16262 3.13354 D37 -0.95026 -0.00007 -0.15974 -0.01415 -0.17369 -1.12395 D38 -3.03233 -0.00015 -0.13964 -0.00328 -0.14115 3.10971 D39 -0.84496 -0.00144 -0.15371 -0.01368 -0.16556 -1.01052 D40 1.19181 -0.00103 -0.15987 -0.01602 -0.17663 1.01518 D41 -0.94807 -0.00017 -0.15437 -0.00689 -0.16100 -1.10907 D42 1.23930 -0.00146 -0.16844 -0.01729 -0.18541 1.05389 D43 -3.00712 -0.00106 -0.17460 -0.01963 -0.19648 3.07958 Item Value Threshold Converged? Maximum Force 0.015387 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.317356 0.001800 NO RMS Displacement 0.072513 0.001200 NO Predicted change in Energy=-1.809974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499665 0.026174 0.311013 2 1 0 1.683158 -0.042263 1.398880 3 1 0 2.485737 0.085427 -0.176728 4 6 0 0.701405 1.271093 0.044039 5 1 0 1.284220 2.163502 -0.150518 6 6 0 -0.635654 1.266907 0.026385 7 1 0 -1.203623 2.174123 -0.174591 8 6 0 -1.473932 0.044142 0.219055 9 1 0 -2.119244 -0.080359 -0.668691 10 1 0 -2.170284 0.217310 1.073939 11 6 0 0.714545 -1.231495 -0.164623 12 1 0 1.272077 -2.152151 0.072521 13 1 0 0.619905 -1.186515 -1.271095 14 6 0 -0.677239 -1.247848 0.489554 15 1 0 -1.257086 -2.130959 0.158398 16 1 0 -0.552669 -1.358150 1.589602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105355 0.000000 3 H 1.101698 1.772844 0.000000 4 C 1.502770 2.127050 2.153691 0.000000 5 H 2.197180 2.724919 2.400568 1.083476 0.000000 6 C 2.485965 2.995758 3.343686 1.337182 2.126287 7 H 3.486726 3.965057 4.239579 2.119526 2.487982 8 C 2.975073 3.371450 3.979614 2.503624 3.497953 9 H 3.750690 4.328345 4.634152 3.207876 4.109378 10 H 3.753281 3.875821 4.822872 3.227654 4.149766 11 C 1.557041 2.190212 2.207159 2.511307 3.442490 12 H 2.203129 2.525835 2.557704 3.470603 4.321430 13 H 2.178912 3.093313 2.509343 2.788558 3.594388 14 C 2.528621 2.802104 3.496566 2.905892 3.986769 15 H 3.503739 3.813985 4.362728 3.927177 4.999606 16 H 2.786255 2.601318 3.799440 3.297633 4.336382 6 7 8 9 10 6 C 0.000000 7 H 1.089045 0.000000 8 C 1.494988 2.182852 0.000000 9 H 2.121155 2.482979 1.104546 0.000000 10 H 2.134037 2.514434 1.116118 1.768607 0.000000 11 C 2.846320 3.908670 2.562009 3.099929 3.457645 12 H 3.915550 4.990671 3.519338 4.042621 4.297329 13 H 3.046172 3.977620 2.849424 3.014865 3.905773 14 C 2.557391 3.525344 1.541793 2.187222 2.171952 15 H 3.456747 4.318271 2.186724 2.373257 2.680767 16 H 3.056380 4.001633 2.166459 3.030973 2.316174 11 12 13 14 15 11 C 0.000000 12 H 1.102129 0.000000 13 H 1.111422 1.778507 0.000000 14 C 1.537946 2.188953 2.187745 0.000000 15 H 2.191051 2.530709 2.541361 1.107145 0.000000 16 H 2.167759 2.502333 3.096445 1.112560 1.772507 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 1.471029 -0.087696 0.224992 2 1 0 1.588684 -0.235714 1.314055 3 1 0 2.483281 -0.092589 -0.209818 4 6 0 0.803860 1.239596 -0.001943 5 1 0 1.474425 2.083497 -0.111915 6 6 0 -0.525223 1.361174 -0.084482 7 1 0 -0.997390 2.327506 -0.255595 8 6 0 -1.479529 0.212849 -0.009399 9 1 0 -2.084638 0.200605 -0.933366 10 1 0 -2.202497 0.400514 0.819950 11 6 0 0.602468 -1.237044 -0.365750 12 1 0 1.061095 -2.217853 -0.159926 13 1 0 0.572061 -1.119554 -1.470526 14 6 0 -0.818355 -1.161287 0.218033 15 1 0 -1.456786 -1.965837 -0.195339 16 1 0 -0.763728 -1.346125 1.313770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6749039 4.5369741 2.5401564 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3091583395 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000066 0.004989 0.006879 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.458036448182E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9998 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 -0.007961982 -0.006249995 -0.003269261 2 1 0.001744629 -0.000964748 0.001706098 3 1 0.000557600 -0.001761888 -0.000932964 4 6 -0.000382361 -0.003521188 -0.000930792 5 1 0.000260967 0.002085748 0.001228143 6 6 0.002812104 0.002620931 -0.002330138 7 1 -0.000077345 0.000701299 0.000723707 8 6 -0.001969576 -0.002993235 0.004664837 9 1 -0.000838505 -0.001518098 -0.002284904 10 1 0.000870505 -0.000509732 -0.002123660 11 6 0.001857901 0.010446012 0.000371175 12 1 -0.000265959 0.000775240 0.000524352 13 1 -0.000479886 -0.001227512 0.002780714 14 6 0.002522330 0.001112565 0.002452206 15 1 0.001433427 0.001795152 -0.000559616 16 1 -0.000083848 -0.000790550 -0.002019898 ------------------------------------------------------------------- Cartesian Forces: Max 0.010446012 RMS 0.002739666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010865463 RMS 0.001595098 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.54D-03 DEPred=-1.81D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-01 DXNew= 1.2000D+00 2.1872D+00 Trust test= 8.49D-01 RLast= 7.29D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00551 0.01248 0.01435 0.01907 Eigenvalues --- 0.02753 0.03045 0.04006 0.04609 0.04775 Eigenvalues --- 0.05238 0.05661 0.06122 0.07534 0.08071 Eigenvalues --- 0.09063 0.09895 0.09960 0.10146 0.11559 Eigenvalues --- 0.12137 0.15787 0.16154 0.18611 0.19275 Eigenvalues --- 0.21434 0.26681 0.28021 0.31175 0.31575 Eigenvalues --- 0.32681 0.32699 0.33000 0.33109 0.33839 Eigenvalues --- 0.35223 0.35410 0.37011 0.48435 0.49303 Eigenvalues --- 0.61048 0.73162 RFO step: Lambda=-7.82712728D-04 EMin= 1.04951696D-03 Quartic linear search produced a step of 0.12514. Iteration 1 RMS(Cart)= 0.03488372 RMS(Int)= 0.00068418 Iteration 2 RMS(Cart)= 0.00080147 RMS(Int)= 0.00024217 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00024217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08882 0.00203 0.00078 0.00311 0.00389 2.09271 R2 2.08191 0.00082 0.00013 0.00171 0.00184 2.08375 R3 2.83982 -0.00068 -0.00082 -0.00006 -0.00073 2.83910 R4 2.94238 -0.01087 -0.00290 -0.01054 -0.01344 2.92894 R5 2.04747 0.00164 0.00007 0.00174 0.00182 2.04929 R6 2.52691 -0.00081 -0.00163 0.00021 -0.00132 2.52559 R7 2.05800 0.00049 -0.00003 0.00062 0.00059 2.05859 R8 2.82512 0.00311 0.00201 0.00452 0.00650 2.83161 R9 2.08729 0.00250 0.00078 0.00375 0.00453 2.09182 R10 2.10916 -0.00225 -0.00059 -0.00461 -0.00520 2.10396 R11 2.91357 -0.00212 -0.00046 -0.00366 -0.00428 2.90929 R12 2.08272 -0.00067 -0.00009 0.00082 0.00072 2.08345 R13 2.10028 -0.00278 -0.00006 -0.00420 -0.00425 2.09603 R14 2.90630 -0.00396 0.00361 -0.00589 -0.00232 2.90397 R15 2.09220 -0.00202 -0.00094 -0.00009 -0.00103 2.09117 R16 2.10243 -0.00193 0.00038 -0.00397 -0.00359 2.09884 A1 1.86551 -0.00006 -0.00023 -0.00285 -0.00317 1.86233 A2 1.89053 0.00087 -0.00040 -0.00078 -0.00111 1.88942 A3 1.91170 -0.00068 -0.00048 -0.00321 -0.00369 1.90801 A4 1.93076 0.00054 -0.00095 -0.00172 -0.00247 1.92829 A5 1.93855 -0.00127 -0.00129 -0.00499 -0.00610 1.93245 A6 1.92519 0.00062 0.00325 0.01305 0.01586 1.94105 A7 2.01362 0.00075 -0.00033 -0.00136 -0.00148 2.01214 A8 2.13045 0.00000 0.00012 0.00392 0.00351 2.13397 A9 2.13894 -0.00075 0.00031 -0.00241 -0.00190 2.13705 A10 2.11918 0.00050 -0.00098 -0.00065 -0.00129 2.11789 A11 2.16703 -0.00157 0.00032 -0.00357 -0.00393 2.16310 A12 1.99621 0.00107 0.00071 0.00403 0.00507 2.00128 A13 1.89252 0.00085 -0.00038 0.00149 0.00140 1.89393 A14 1.89827 0.00102 0.00038 0.00548 0.00616 1.90443 A15 2.00232 -0.00165 0.00212 -0.00657 -0.00543 1.99689 A16 1.84272 -0.00010 0.00015 0.00111 0.00113 1.84385 A17 1.92671 -0.00024 -0.00217 -0.00202 -0.00400 1.92271 A18 1.89444 0.00025 -0.00020 0.00123 0.00137 1.89582 A19 1.93256 -0.00133 -0.00262 -0.00667 -0.00901 1.92355 A20 1.89058 0.00085 0.00083 0.01463 0.01556 1.90614 A21 1.91237 0.00177 0.00382 -0.00122 0.00192 1.91429 A22 1.86617 0.00030 -0.00185 -0.00419 -0.00612 1.86005 A23 1.93626 -0.00070 0.00055 -0.00140 -0.00061 1.93566 A24 1.92499 -0.00092 -0.00082 -0.00080 -0.00160 1.92339 A25 1.96501 0.00055 0.00491 -0.00594 -0.00216 1.96285 A26 1.92336 -0.00061 -0.00390 -0.00882 -0.01239 1.91097 A27 1.89063 0.00087 0.00054 0.01304 0.01363 1.90426 A28 1.93394 -0.00059 -0.00217 -0.00695 -0.00887 1.92506 A29 1.89684 -0.00038 0.00132 0.01164 0.01309 1.90993 A30 1.84970 0.00018 -0.00079 -0.00181 -0.00264 1.84706 D1 1.57516 -0.00051 -0.00205 -0.05110 -0.05317 1.52199 D2 -1.58561 -0.00056 0.00129 -0.04313 -0.04181 -1.62743 D3 -0.46411 -0.00126 -0.00100 -0.04624 -0.04732 -0.51143 D4 2.65829 -0.00131 0.00235 -0.03827 -0.03596 2.62233 D5 -2.61590 -0.00044 -0.00097 -0.04775 -0.04887 -2.66477 D6 0.50651 -0.00049 0.00237 -0.03977 -0.03751 0.46900 D7 -1.01404 0.00089 0.00669 0.04230 0.04896 -0.96508 D8 -3.05516 0.00077 0.00995 0.04245 0.05231 -3.00284 D9 1.12729 0.00033 0.00827 0.03527 0.04353 1.17082 D10 1.04261 -0.00038 0.00532 0.03378 0.03916 1.08177 D11 -0.99851 -0.00050 0.00857 0.03393 0.04251 -0.95600 D12 -3.09925 -0.00094 0.00689 0.02675 0.03373 -3.06552 D13 -3.09334 -0.00014 0.00551 0.03726 0.04288 -3.05046 D14 1.14873 -0.00026 0.00876 0.03741 0.04623 1.19496 D15 -0.95201 -0.00070 0.00708 0.03023 0.03744 -0.91457 D16 -3.13462 0.00038 -0.00212 -0.00738 -0.00965 3.13892 D17 -0.03729 0.00048 -0.00064 -0.01275 -0.01357 -0.05086 D18 -0.01360 0.00035 0.00145 0.00118 0.00253 -0.01106 D19 3.08374 0.00044 0.00292 -0.00418 -0.00139 3.08235 D20 -2.13170 0.00126 -0.00745 0.08230 0.07491 -2.05680 D21 2.15579 0.00040 -0.00763 0.07736 0.06961 2.22539 D22 0.03087 0.00044 -0.00908 0.07613 0.06693 0.09780 D23 0.96842 0.00134 -0.00612 0.07718 0.07109 1.03952 D24 -1.02727 0.00048 -0.00630 0.07224 0.06579 -0.96148 D25 3.13100 0.00052 -0.00775 0.07102 0.06312 -3.08907 D26 -0.51082 -0.00001 0.01763 -0.07953 -0.06184 -0.57266 D27 -2.67962 0.00082 0.01972 -0.05947 -0.03968 -2.71930 D28 1.58730 0.00044 0.02252 -0.05990 -0.03739 1.54991 D29 1.63347 -0.00030 0.01700 -0.08401 -0.06708 1.56639 D30 -0.53533 0.00054 0.01909 -0.06395 -0.04492 -0.58025 D31 -2.55159 0.00016 0.02189 -0.06437 -0.04263 -2.59423 D32 -2.63782 -0.00040 0.01586 -0.08307 -0.06714 -2.70495 D33 1.47657 0.00043 0.01795 -0.06302 -0.04497 1.43159 D34 -0.53970 0.00006 0.02075 -0.06344 -0.04268 -0.58238 D35 0.97058 0.00167 -0.01730 0.02948 0.01200 0.98258 D36 3.13354 0.00083 -0.02035 0.00827 -0.01225 3.12130 D37 -1.12395 0.00049 -0.02174 0.00902 -0.01281 -1.13676 D38 3.10971 0.00074 -0.01766 0.01931 0.00154 3.11125 D39 -1.01052 -0.00010 -0.02072 -0.00190 -0.02270 -1.03322 D40 1.01518 -0.00045 -0.02210 -0.00115 -0.02326 0.99191 D41 -1.10907 0.00009 -0.02015 0.01273 -0.00741 -1.11648 D42 1.05389 -0.00075 -0.02320 -0.00848 -0.03166 1.02223 D43 3.07958 -0.00109 -0.02459 -0.00773 -0.03222 3.04736 Item Value Threshold Converged? Maximum Force 0.010865 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.118321 0.001800 NO RMS Displacement 0.034859 0.001200 NO Predicted change in Energy=-4.593722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499049 0.024618 0.286331 2 1 0 1.728116 -0.047770 1.367372 3 1 0 2.466516 0.084290 -0.239341 4 6 0 0.698442 1.275166 0.057597 5 1 0 1.281295 2.174572 -0.107796 6 6 0 -0.638017 1.275289 0.049603 7 1 0 -1.203650 2.191560 -0.115334 8 6 0 -1.475588 0.042100 0.201252 9 1 0 -2.073098 -0.092561 -0.720797 10 1 0 -2.215402 0.201961 1.017775 11 6 0 0.711151 -1.234555 -0.156353 12 1 0 1.273287 -2.146612 0.103815 13 1 0 0.607703 -1.230889 -1.260683 14 6 0 -0.675246 -1.237124 0.506515 15 1 0 -1.254810 -2.121785 0.180871 16 1 0 -0.558767 -1.339322 1.606312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107412 0.000000 3 H 1.102671 1.773190 0.000000 4 C 1.502385 2.127416 2.152311 0.000000 5 H 2.196600 2.704547 2.406518 1.084436 0.000000 6 C 2.487422 3.014230 3.337677 1.336483 2.125380 7 H 3.487343 3.975962 4.233921 2.118405 2.485015 8 C 2.975905 3.410517 3.966874 2.503497 3.499050 9 H 3.713256 4.337244 4.568498 3.187163 4.094827 10 H 3.789936 3.966852 4.849180 3.250261 4.169531 11 C 1.549926 2.182754 2.197168 2.518857 3.456815 12 H 2.190553 2.491703 2.553131 3.470036 4.326370 13 H 2.182670 3.092211 2.495601 2.833091 3.657873 14 C 2.523497 2.816343 3.488998 2.898301 3.980591 15 H 3.493123 3.821932 4.346449 3.920417 4.997383 16 H 2.799517 2.637239 3.819090 3.288562 4.321046 6 7 8 9 10 6 C 0.000000 7 H 1.089357 0.000000 8 C 1.498425 2.189602 0.000000 9 H 2.126967 2.517883 1.106945 0.000000 10 H 2.139518 2.503215 1.113369 1.769076 0.000000 11 C 2.856920 3.925101 2.557256 3.061828 3.465093 12 H 3.919876 5.000299 3.515148 4.012157 4.303728 13 H 3.090242 4.038067 2.845673 2.962087 3.900558 14 C 2.553894 3.524456 1.539528 2.184104 2.168971 15 H 3.455109 4.323807 2.175214 2.366507 2.650084 16 H 3.043980 3.980838 2.173265 3.043526 2.338027 11 12 13 14 15 11 C 0.000000 12 H 1.102512 0.000000 13 H 1.109170 1.772966 0.000000 14 C 1.536717 2.187719 2.183801 0.000000 15 H 2.183094 2.529393 2.518081 1.106600 0.000000 16 H 2.175008 2.503126 3.097107 1.110660 1.768787 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 1.474338 -0.039856 0.200842 2 1 0 1.640497 -0.184742 1.286089 3 1 0 2.470467 -0.009910 -0.271083 4 6 0 0.760051 1.267197 0.004454 5 1 0 1.401461 2.137592 -0.079269 6 6 0 -0.571849 1.348149 -0.070876 7 1 0 -1.074443 2.304415 -0.211065 8 6 0 -1.485555 0.161145 -0.032922 9 1 0 -2.039409 0.113157 -0.990142 10 1 0 -2.257790 0.320450 0.753122 11 6 0 0.640583 -1.223334 -0.352787 12 1 0 1.134817 -2.180383 -0.117580 13 1 0 0.596972 -1.153230 -1.458880 14 6 0 -0.777284 -1.178648 0.238106 15 1 0 -1.388200 -2.007765 -0.166753 16 1 0 -0.726078 -1.347494 1.334661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6716293 4.5474478 2.5372165 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3198681830 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.002016 0.000007 -0.016424 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524027376230E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9998 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 -0.005144650 -0.003967234 -0.002035747 2 1 0.001535739 -0.000475122 0.001112187 3 1 0.000691282 -0.001252187 -0.000832423 4 6 0.000157338 -0.003334160 -0.000589093 5 1 0.000205105 0.001654786 0.001166261 6 6 0.000741962 0.001040331 -0.002379590 7 1 -0.000293485 0.000048780 0.000711704 8 6 -0.001010392 -0.000532088 0.003680291 9 1 -0.000079200 -0.000751425 -0.001476351 10 1 0.000441669 0.000009485 -0.001374818 11 6 0.001127025 0.007882751 0.001093102 12 1 -0.000397722 -0.000049007 0.000461520 13 1 -0.000326863 -0.000104911 0.001787205 14 6 0.000904033 -0.000758174 0.000547638 15 1 0.000933505 0.000372150 -0.000151801 16 1 0.000514654 0.000216026 -0.001720085 ------------------------------------------------------------------- Cartesian Forces: Max 0.007882751 RMS 0.001884132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007172616 RMS 0.001052264 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -6.60D-04 DEPred=-4.59D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 2.0182D+00 8.8110D-01 Trust test= 1.44D+00 RLast= 2.94D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00505 0.01247 0.01391 0.01823 Eigenvalues --- 0.02838 0.03066 0.04171 0.04505 0.04753 Eigenvalues --- 0.05222 0.05615 0.06013 0.07588 0.07931 Eigenvalues --- 0.08836 0.09665 0.09942 0.10180 0.11622 Eigenvalues --- 0.12245 0.15745 0.16184 0.18637 0.19765 Eigenvalues --- 0.21132 0.26350 0.27182 0.31172 0.31327 Eigenvalues --- 0.32051 0.32685 0.32975 0.33116 0.33253 Eigenvalues --- 0.35220 0.35332 0.37007 0.44614 0.48885 Eigenvalues --- 0.52201 0.70784 RFO step: Lambda=-5.85411773D-04 EMin= 8.56294429D-04 Quartic linear search produced a step of 1.30523. Iteration 1 RMS(Cart)= 0.08128696 RMS(Int)= 0.00363278 Iteration 2 RMS(Cart)= 0.00431556 RMS(Int)= 0.00098145 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00098144 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09271 0.00143 0.00508 0.00349 0.00856 2.10127 R2 2.08375 0.00094 0.00240 0.00330 0.00570 2.08945 R3 2.83910 -0.00077 -0.00095 -0.00113 -0.00154 2.83756 R4 2.92894 -0.00717 -0.01755 -0.00582 -0.02317 2.90576 R5 2.04929 0.00130 0.00237 0.00184 0.00421 2.05349 R6 2.52559 0.00017 -0.00172 0.00073 -0.00085 2.52473 R7 2.05859 0.00009 0.00077 -0.00161 -0.00084 2.05775 R8 2.83161 0.00063 0.00848 -0.00078 0.00735 2.83896 R9 2.09182 0.00136 0.00592 0.00203 0.00795 2.09977 R10 2.10396 -0.00130 -0.00678 -0.00396 -0.01074 2.09323 R11 2.90929 -0.00081 -0.00559 0.00051 -0.00568 2.90360 R12 2.08345 -0.00005 0.00094 0.00011 0.00106 2.08450 R13 2.09603 -0.00175 -0.00555 0.00034 -0.00521 2.09081 R14 2.90397 -0.00277 -0.00303 0.00179 -0.00115 2.90283 R15 2.09117 -0.00074 -0.00135 -0.00193 -0.00328 2.08789 R16 2.09884 -0.00167 -0.00469 -0.00120 -0.00588 2.09296 A1 1.86233 -0.00024 -0.00414 -0.00421 -0.00868 1.85366 A2 1.88942 0.00070 -0.00145 0.00083 -0.00024 1.88918 A3 1.90801 -0.00020 -0.00481 0.00247 -0.00220 1.90581 A4 1.92829 0.00070 -0.00322 0.00115 -0.00131 1.92698 A5 1.93245 -0.00063 -0.00797 -0.00057 -0.00782 1.92462 A6 1.94105 -0.00031 0.02070 0.00021 0.01901 1.96006 A7 2.01214 0.00047 -0.00193 -0.00178 -0.00269 2.00945 A8 2.13397 0.00026 0.00458 0.00632 0.00836 2.14233 A9 2.13705 -0.00073 -0.00247 -0.00444 -0.00587 2.13118 A10 2.11789 0.00067 -0.00168 0.00342 0.00336 2.12126 A11 2.16310 -0.00082 -0.00513 0.00047 -0.00794 2.15516 A12 2.00128 0.00016 0.00662 -0.00321 0.00500 2.00628 A13 1.89393 0.00020 0.00183 -0.00794 -0.00511 1.88882 A14 1.90443 0.00058 0.00804 0.00797 0.01737 1.92180 A15 1.99689 -0.00100 -0.00709 -0.00856 -0.01987 1.97702 A16 1.84385 -0.00005 0.00147 0.00225 0.00323 1.84708 A17 1.92271 -0.00015 -0.00522 -0.00227 -0.00695 1.91576 A18 1.89582 0.00050 0.00179 0.00953 0.01297 1.90878 A19 1.92355 -0.00090 -0.01177 0.00573 -0.00501 1.91853 A20 1.90614 0.00013 0.02031 -0.00444 0.01615 1.92230 A21 1.91429 0.00197 0.00250 0.00483 0.00519 1.91948 A22 1.86005 0.00049 -0.00798 0.00009 -0.00818 1.85187 A23 1.93566 -0.00094 -0.00079 -0.00328 -0.00336 1.93230 A24 1.92339 -0.00080 -0.00209 -0.00315 -0.00497 1.91842 A25 1.96285 -0.00005 -0.00282 -0.01341 -0.01996 1.94290 A26 1.91097 -0.00002 -0.01617 0.01539 0.00039 1.91136 A27 1.90426 0.00068 0.01780 -0.00582 0.01268 1.91694 A28 1.92506 -0.00015 -0.01158 0.00805 -0.00271 1.92236 A29 1.90993 -0.00064 0.01708 -0.00839 0.00972 1.91966 A30 1.84706 0.00019 -0.00345 0.00512 0.00125 1.84831 D1 1.52199 -0.00056 -0.06940 -0.05981 -0.12927 1.39273 D2 -1.62743 -0.00052 -0.05457 -0.04470 -0.09910 -1.72653 D3 -0.51143 -0.00106 -0.06176 -0.05586 -0.11799 -0.62942 D4 2.62233 -0.00103 -0.04694 -0.04076 -0.08782 2.53451 D5 -2.66477 -0.00054 -0.06378 -0.05610 -0.12045 -2.78522 D6 0.46900 -0.00050 -0.04896 -0.04099 -0.09029 0.37871 D7 -0.96508 0.00062 0.06391 0.02078 0.08453 -0.88054 D8 -3.00284 0.00047 0.06828 0.01998 0.08789 -2.91495 D9 1.17082 0.00016 0.05681 0.02364 0.08047 1.25128 D10 1.08177 -0.00016 0.05112 0.01681 0.06814 1.14991 D11 -0.95600 -0.00031 0.05549 0.01601 0.07149 -0.88450 D12 -3.06552 -0.00062 0.04402 0.01967 0.06407 -3.00145 D13 -3.05046 0.00007 0.05596 0.01803 0.07430 -2.97616 D14 1.19496 -0.00008 0.06034 0.01723 0.07765 1.27261 D15 -0.91457 -0.00039 0.04887 0.02089 0.07023 -0.84433 D16 3.13892 0.00014 -0.01259 -0.01578 -0.02898 3.10994 D17 -0.05086 0.00028 -0.01771 0.00223 -0.01610 -0.06695 D18 -0.01106 0.00018 0.00331 0.00042 0.00328 -0.00778 D19 3.08235 0.00032 -0.00181 0.01844 0.01616 3.09851 D20 -2.05680 0.00077 0.09777 0.06775 0.16565 -1.89115 D21 2.22539 0.00042 0.09085 0.06514 0.15537 2.38077 D22 0.09780 0.00003 0.08736 0.05271 0.13946 0.23726 D23 1.03952 0.00092 0.09279 0.08484 0.17775 1.21726 D24 -0.96148 0.00056 0.08588 0.08223 0.16747 -0.79401 D25 -3.08907 0.00017 0.08238 0.06980 0.15155 -2.93752 D26 -0.57266 0.00057 -0.08071 -0.06234 -0.14272 -0.71537 D27 -2.71930 0.00080 -0.05179 -0.07455 -0.12606 -2.84535 D28 1.54991 0.00021 -0.04880 -0.08592 -0.13491 1.41501 D29 1.56639 -0.00001 -0.08756 -0.08076 -0.16848 1.39791 D30 -0.58025 0.00022 -0.05863 -0.09297 -0.15182 -0.73207 D31 -2.59423 -0.00037 -0.05564 -0.10434 -0.16067 -2.75489 D32 -2.70495 0.00013 -0.08763 -0.07393 -0.16112 -2.86607 D33 1.43159 0.00037 -0.05870 -0.08613 -0.14445 1.28714 D34 -0.58238 -0.00023 -0.05571 -0.09751 -0.15330 -0.73569 D35 0.98258 0.00094 0.01566 0.03200 0.04674 1.02932 D36 3.12130 0.00078 -0.01598 0.04829 0.03162 -3.13027 D37 -1.13676 0.00055 -0.01672 0.05420 0.03727 -1.09949 D38 3.11125 0.00052 0.00201 0.04029 0.04170 -3.13023 D39 -1.03322 0.00036 -0.02963 0.05658 0.02658 -1.00663 D40 0.99191 0.00013 -0.03036 0.06250 0.03223 1.02415 D41 -1.11648 0.00004 -0.00968 0.03641 0.02653 -1.08995 D42 1.02223 -0.00012 -0.04132 0.05270 0.01141 1.03365 D43 3.04736 -0.00035 -0.04205 0.05862 0.01706 3.06443 Item Value Threshold Converged? Maximum Force 0.007173 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.288034 0.001800 NO RMS Displacement 0.081413 0.001200 NO Predicted change in Energy=-6.539738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498695 0.017265 0.237988 2 1 0 1.824516 -0.066409 1.297827 3 1 0 2.423314 0.079910 -0.365089 4 6 0 0.692171 1.275419 0.092120 5 1 0 1.273904 2.189344 0.007495 6 6 0 -0.643847 1.281508 0.092311 7 1 0 -1.209227 2.208869 0.014345 8 6 0 -1.478312 0.033768 0.153674 9 1 0 -1.948037 -0.119370 -0.841596 10 1 0 -2.316048 0.170451 0.865354 11 6 0 0.696812 -1.237620 -0.144973 12 1 0 1.260279 -2.143684 0.134879 13 1 0 0.564745 -1.285093 -1.242448 14 6 0 -0.674607 -1.215438 0.546656 15 1 0 -1.248640 -2.121774 0.282523 16 1 0 -0.544735 -1.248205 1.646075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111944 0.000000 3 H 1.105688 1.773487 0.000000 4 C 1.501570 2.129892 2.152937 0.000000 5 H 2.195811 2.656417 2.430982 1.086662 0.000000 6 C 2.491991 3.059896 3.325737 1.336031 2.123471 7 H 3.490844 4.003475 4.227504 2.119597 2.483218 8 C 2.978247 3.496826 3.936233 2.501296 3.498939 9 H 3.614434 4.337291 4.401758 3.128571 4.053643 10 H 3.869020 4.169821 4.897319 3.296699 4.207091 11 C 1.537665 2.173735 2.182921 2.524203 3.478558 12 H 2.176505 2.446607 2.558708 3.466243 4.334922 13 H 2.181763 3.086294 2.467239 2.890247 3.759917 14 C 2.517553 2.851340 3.479413 2.877334 3.959790 15 H 3.482143 3.834013 4.330134 3.917132 5.002461 16 H 2.785629 2.670444 3.823347 3.211447 4.220088 6 7 8 9 10 6 C 0.000000 7 H 1.088914 0.000000 8 C 1.502315 2.196106 0.000000 9 H 2.129684 2.588276 1.111151 0.000000 10 H 2.151348 2.470712 1.107688 1.770059 0.000000 11 C 2.863507 3.941657 2.537082 2.954825 3.475737 12 H 3.919113 5.005768 3.498791 3.917224 4.321913 13 H 3.135237 4.115127 2.804039 2.798868 3.854919 14 C 2.538132 3.506431 1.536520 2.179503 2.171771 15 H 3.461832 4.339118 2.171570 2.400504 2.594870 16 H 2.970430 3.880136 2.177678 3.071161 2.399929 11 12 13 14 15 11 C 0.000000 12 H 1.103070 0.000000 13 H 1.106411 1.765779 0.000000 14 C 1.536109 2.185174 2.177553 0.000000 15 H 2.179281 2.513356 2.512755 1.104865 0.000000 16 H 2.179313 2.518665 3.094490 1.107547 1.765752 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 1.479668 0.032105 0.149799 2 1 0 1.749663 -0.103002 1.219971 3 1 0 2.434634 0.114733 -0.401345 4 6 0 0.689293 1.302332 0.021185 5 1 0 1.280065 2.214295 0.009120 6 6 0 -0.644882 1.319560 -0.047085 7 1 0 -1.199929 2.254216 -0.110908 8 6 0 -1.488827 0.077329 -0.086725 9 1 0 -1.907285 -0.025888 -1.110881 10 1 0 -2.361464 0.188084 0.586484 11 6 0 0.691228 -1.197075 -0.331752 12 1 0 1.234037 -2.119737 -0.065639 13 1 0 0.615890 -1.192855 -1.435588 14 6 0 -0.714010 -1.195315 0.288679 15 1 0 -1.278987 -2.083702 -0.046427 16 1 0 -0.641444 -1.279759 1.390616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6905395 4.5589690 2.5449677 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4380204189 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 0.004587 -0.000772 -0.025317 Ang= 2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.595941184298E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9997 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 0.000117223 -0.000053111 0.000072813 2 1 0.000748589 0.000341536 -0.000405446 3 1 0.000160068 -0.000349037 -0.000479387 4 6 0.000806147 -0.001682422 0.000730985 5 1 0.000070335 0.000634484 0.000481731 6 6 -0.001538875 -0.000385424 -0.000966061 7 1 -0.000257763 -0.000318104 -0.000057607 8 6 0.000210615 0.001340608 0.000127571 9 1 0.000180305 -0.000068018 0.000092470 10 1 -0.000149657 0.000505927 0.000115167 11 6 -0.000750657 0.001750392 0.001205686 12 1 -0.000205622 -0.000852000 0.000499466 13 1 -0.000111832 0.000732142 0.000107362 14 6 -0.000027867 -0.001592124 -0.000845167 15 1 0.000131790 -0.000673357 -0.000035585 16 1 0.000617201 0.000668505 -0.000643999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750392 RMS 0.000697231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278529 RMS 0.000420367 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -7.19D-04 DEPred=-6.54D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 2.0182D+00 2.1053D+00 Trust test= 1.10D+00 RLast= 7.02D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00481 0.01233 0.01415 0.01660 Eigenvalues --- 0.02883 0.03074 0.04217 0.04431 0.04711 Eigenvalues --- 0.05192 0.05644 0.06023 0.07581 0.07921 Eigenvalues --- 0.08577 0.09459 0.09885 0.10250 0.11551 Eigenvalues --- 0.12295 0.15658 0.16188 0.18347 0.19498 Eigenvalues --- 0.20885 0.25674 0.26984 0.31163 0.31420 Eigenvalues --- 0.32045 0.32698 0.32968 0.33115 0.33166 Eigenvalues --- 0.35226 0.35292 0.36854 0.45638 0.48901 Eigenvalues --- 0.51497 0.71280 RFO step: Lambda=-1.47889972D-04 EMin= 9.44485349D-04 Quartic linear search produced a step of 0.23101. Iteration 1 RMS(Cart)= 0.02509627 RMS(Int)= 0.00041053 Iteration 2 RMS(Cart)= 0.00040374 RMS(Int)= 0.00024738 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10127 -0.00019 0.00198 -0.00064 0.00134 2.10261 R2 2.08945 0.00038 0.00132 0.00111 0.00243 2.09188 R3 2.83756 -0.00035 -0.00036 -0.00060 -0.00084 2.83671 R4 2.90576 -0.00034 -0.00535 -0.00040 -0.00571 2.90005 R5 2.05349 0.00053 0.00097 0.00131 0.00229 2.05578 R6 2.52473 0.00128 -0.00020 0.00180 0.00165 2.52638 R7 2.05775 -0.00013 -0.00019 -0.00071 -0.00090 2.05685 R8 2.83896 -0.00121 0.00170 -0.00125 0.00039 2.83935 R9 2.09977 -0.00015 0.00184 -0.00008 0.00176 2.10153 R10 2.09323 0.00025 -0.00248 0.00004 -0.00244 2.09078 R11 2.90360 0.00065 -0.00131 0.00155 0.00011 2.90372 R12 2.08450 0.00072 0.00024 0.00197 0.00221 2.08671 R13 2.09081 -0.00012 -0.00120 0.00001 -0.00120 2.08962 R14 2.90283 -0.00104 -0.00027 -0.00258 -0.00284 2.89998 R15 2.08789 0.00049 -0.00076 0.00036 -0.00039 2.08750 R16 2.09296 -0.00059 -0.00136 -0.00127 -0.00263 2.09033 A1 1.85366 -0.00030 -0.00200 -0.00258 -0.00467 1.84899 A2 1.88918 0.00016 -0.00006 0.00263 0.00271 1.89188 A3 1.90581 0.00047 -0.00051 0.00433 0.00391 1.90972 A4 1.92698 0.00056 -0.00030 0.00094 0.00086 1.92785 A5 1.92462 0.00011 -0.00181 -0.00165 -0.00325 1.92137 A6 1.96006 -0.00096 0.00439 -0.00347 0.00033 1.96038 A7 2.00945 0.00004 -0.00062 0.00015 -0.00019 2.00926 A8 2.14233 0.00042 0.00193 0.00397 0.00523 2.14756 A9 2.13118 -0.00046 -0.00136 -0.00390 -0.00497 2.12621 A10 2.12126 0.00040 0.00078 0.00129 0.00246 2.12372 A11 2.15516 0.00000 -0.00184 0.00057 -0.00208 2.15308 A12 2.00628 -0.00039 0.00115 -0.00175 -0.00020 2.00608 A13 1.88882 -0.00007 -0.00118 0.00179 0.00080 1.88962 A14 1.92180 -0.00017 0.00401 -0.00259 0.00180 1.92360 A15 1.97702 -0.00007 -0.00459 -0.00208 -0.00771 1.96931 A16 1.84708 0.00002 0.00075 0.00145 0.00208 1.84916 A17 1.91576 -0.00017 -0.00161 -0.00223 -0.00369 1.91207 A18 1.90878 0.00045 0.00300 0.00384 0.00722 1.91600 A19 1.91853 -0.00013 -0.00116 0.00364 0.00277 1.92130 A20 1.92230 -0.00048 0.00373 -0.00590 -0.00207 1.92023 A21 1.91948 0.00120 0.00120 0.00643 0.00704 1.92652 A22 1.85187 0.00045 -0.00189 0.00311 0.00111 1.85297 A23 1.93230 -0.00068 -0.00078 -0.00483 -0.00542 1.92689 A24 1.91842 -0.00040 -0.00115 -0.00273 -0.00376 1.91466 A25 1.94290 -0.00021 -0.00461 -0.00229 -0.00776 1.93514 A26 1.91136 0.00023 0.00009 0.00576 0.00615 1.91752 A27 1.91694 0.00023 0.00293 -0.00307 0.00000 1.91694 A28 1.92236 0.00015 -0.00062 0.00026 -0.00010 1.92226 A29 1.91966 -0.00056 0.00225 -0.00488 -0.00240 1.91726 A30 1.84831 0.00018 0.00029 0.00458 0.00472 1.85303 D1 1.39273 -0.00042 -0.02986 -0.01578 -0.04563 1.34710 D2 -1.72653 -0.00057 -0.02289 -0.02652 -0.04936 -1.77589 D3 -0.62942 -0.00046 -0.02726 -0.01472 -0.04205 -0.67147 D4 2.53451 -0.00061 -0.02029 -0.02545 -0.04579 2.48872 D5 -2.78522 -0.00032 -0.02783 -0.01078 -0.03870 -2.82392 D6 0.37871 -0.00047 -0.02086 -0.02151 -0.04244 0.33628 D7 -0.88054 0.00021 0.01953 0.01348 0.03297 -0.84757 D8 -2.91495 0.00002 0.02030 0.01102 0.03121 -2.88374 D9 1.25128 0.00005 0.01859 0.01406 0.03267 1.28395 D10 1.14991 0.00018 0.01574 0.01195 0.02775 1.17766 D11 -0.88450 0.00000 0.01652 0.00949 0.02599 -0.85852 D12 -3.00145 0.00003 0.01480 0.01253 0.02745 -2.97401 D13 -2.97616 0.00030 0.01716 0.00947 0.02670 -2.94946 D14 1.27261 0.00011 0.01794 0.00701 0.02494 1.29755 D15 -0.84433 0.00014 0.01622 0.01005 0.02640 -0.81794 D16 3.10994 0.00012 -0.00669 0.01309 0.00630 3.11624 D17 -0.06695 0.00003 -0.00372 0.01718 0.01337 -0.05359 D18 -0.00778 -0.00005 0.00076 0.00156 0.00225 -0.00553 D19 3.09851 -0.00014 0.00373 0.00565 0.00932 3.10783 D20 -1.89115 0.00011 0.03827 -0.00156 0.03677 -1.85438 D21 2.38077 0.00021 0.03589 -0.00290 0.03287 2.41363 D22 0.23726 -0.00020 0.03222 -0.00448 0.02764 0.26490 D23 1.21726 0.00004 0.04106 0.00234 0.04345 1.26072 D24 -0.79401 0.00014 0.03869 0.00100 0.03955 -0.75446 D25 -2.93752 -0.00026 0.03501 -0.00058 0.03433 -2.90319 D26 -0.71537 0.00055 -0.03297 -0.00274 -0.03562 -0.75099 D27 -2.84535 0.00034 -0.02912 -0.00549 -0.03452 -2.87987 D28 1.41501 -0.00013 -0.03117 -0.01256 -0.04379 1.37122 D29 1.39791 0.00030 -0.03892 -0.00346 -0.04239 1.35552 D30 -0.73207 0.00009 -0.03507 -0.00620 -0.04130 -0.77336 D31 -2.75489 -0.00039 -0.03712 -0.01328 -0.05056 -2.80545 D32 -2.86607 0.00049 -0.03722 -0.00079 -0.03787 -2.90394 D33 1.28714 0.00028 -0.03337 -0.00353 -0.03678 1.25036 D34 -0.73569 -0.00020 -0.03542 -0.01060 -0.04604 -0.78173 D35 1.02932 0.00000 0.01080 0.00269 0.01324 1.04256 D36 -3.13027 0.00025 0.00730 0.00862 0.01575 -3.11452 D37 -1.09949 0.00023 0.00861 0.01147 0.02002 -1.07947 D38 -3.13023 0.00019 0.00963 0.00837 0.01783 -3.11240 D39 -1.00663 0.00044 0.00614 0.01431 0.02035 -0.98629 D40 1.02415 0.00042 0.00745 0.01715 0.02461 1.04876 D41 -1.08995 0.00009 0.00613 0.00764 0.01371 -1.07624 D42 1.03365 0.00034 0.00264 0.01357 0.01622 1.04987 D43 3.06443 0.00032 0.00394 0.01641 0.02049 3.08492 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.087084 0.001800 NO RMS Displacement 0.025115 0.001200 NO Predicted change in Energy=-1.097737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501061 0.014896 0.226264 2 1 0 1.865123 -0.073094 1.273981 3 1 0 2.407360 0.079155 -0.406100 4 6 0 0.690282 1.272916 0.110532 5 1 0 1.269482 2.191908 0.051837 6 6 0 -0.646568 1.280400 0.101364 7 1 0 -1.212598 2.208038 0.039799 8 6 0 -1.480129 0.030852 0.138411 9 1 0 -1.912584 -0.129812 -0.873465 10 1 0 -2.341670 0.166075 0.819271 11 6 0 0.691032 -1.236274 -0.139184 12 1 0 1.249719 -2.145724 0.143869 13 1 0 0.550548 -1.289691 -1.234700 14 6 0 -0.676280 -1.209965 0.557074 15 1 0 -1.244748 -2.125273 0.313515 16 1 0 -0.539048 -1.215467 1.654669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112652 0.000000 3 H 1.106974 1.771969 0.000000 4 C 1.501123 2.132043 2.154143 0.000000 5 H 2.196232 2.641715 2.442989 1.087871 0.000000 6 C 2.495879 3.084732 3.320691 1.336903 2.122392 7 H 3.494079 4.024815 4.223158 2.121417 2.482162 8 C 2.982526 3.534266 3.925735 2.500836 3.498288 9 H 3.589333 4.345781 4.350174 3.116217 4.046247 10 H 3.891156 4.238051 4.905342 3.304564 4.211102 11 C 1.534641 2.174515 2.178848 2.521585 3.481885 12 H 2.176750 2.439605 2.567623 3.464272 4.338653 13 H 2.177117 3.082483 2.451136 2.897608 3.780684 14 C 2.520026 2.874919 3.478271 2.869075 3.951455 15 H 3.482441 3.847757 4.326111 3.915767 5.002787 16 H 2.777801 2.688862 3.821536 3.176108 4.177327 6 7 8 9 10 6 C 0.000000 7 H 1.088436 0.000000 8 C 1.502520 2.195777 0.000000 9 H 2.131147 2.605681 1.112081 0.000000 10 H 2.151856 2.460080 1.106395 1.771163 0.000000 11 C 2.860190 3.939433 2.529151 2.922711 3.475989 12 H 3.916125 5.002907 3.491358 3.885746 4.324194 13 H 3.134250 4.119119 2.784406 2.746421 3.834446 14 C 2.531891 3.498279 1.536580 2.177526 2.176180 15 H 3.464309 4.342066 2.175992 2.415944 2.590232 16 H 2.941712 3.844719 2.176691 3.075176 2.419916 11 12 13 14 15 11 C 0.000000 12 H 1.104241 0.000000 13 H 1.105778 1.766943 0.000000 14 C 1.534604 2.180792 2.172998 0.000000 15 H 2.177728 2.500312 2.513614 1.104656 0.000000 16 H 2.175187 2.519440 3.088881 1.106154 1.767612 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 1.484065 0.039441 0.133011 2 1 0 1.795936 -0.094074 1.192683 3 1 0 2.420497 0.128331 -0.450586 4 6 0 0.680504 1.303292 0.031310 5 1 0 1.262273 2.222489 0.040556 6 6 0 -0.654261 1.314528 -0.043417 7 1 0 -1.216181 2.245370 -0.093118 8 6 0 -1.489148 0.066641 -0.100926 9 1 0 -1.871200 -0.049627 -1.138828 10 1 0 -2.383188 0.174869 0.541793 11 6 0 0.692546 -1.192957 -0.325045 12 1 0 1.236207 -2.115058 -0.053913 13 1 0 0.606282 -1.199244 -1.427436 14 6 0 -0.707453 -1.192926 0.303455 15 1 0 -1.263583 -2.095577 -0.006715 16 1 0 -0.624564 -1.245586 1.405241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7055579 4.5549048 2.5488839 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4844407420 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001350 -0.000855 -0.002713 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.609738612178E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9997 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 0.001140262 0.000867092 0.000872045 2 1 0.000254934 0.000407474 -0.000655485 3 1 -0.000180000 0.000046235 -0.000303272 4 6 0.000084899 -0.000417024 0.000226631 5 1 0.000031347 0.000114893 0.000426862 6 6 -0.000624711 -0.000745808 -0.000416894 7 1 -0.000085840 -0.000115861 -0.000106172 8 6 0.000469018 0.000971653 -0.000910802 9 1 0.000000633 0.000209820 0.000498898 10 1 -0.000279838 0.000232996 0.000433640 11 6 -0.000375976 -0.000793470 0.000598563 12 1 0.000035572 -0.000406958 0.000206970 13 1 0.000068541 0.000423294 -0.000551098 14 6 -0.000592026 -0.000796022 -0.000586444 15 1 -0.000171901 -0.000376216 0.000079956 16 1 0.000225086 0.000377904 0.000186603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140262 RMS 0.000486238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344278 RMS 0.000282247 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -1.38D-04 DEPred=-1.10D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 3.3941D+00 6.4426D-01 Trust test= 1.26D+00 RLast= 2.15D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00451 0.01053 0.01398 0.01424 Eigenvalues --- 0.02755 0.03096 0.04144 0.04513 0.04707 Eigenvalues --- 0.05179 0.05692 0.05964 0.07610 0.08043 Eigenvalues --- 0.08778 0.09402 0.09864 0.10241 0.11508 Eigenvalues --- 0.12027 0.15690 0.16180 0.18309 0.18683 Eigenvalues --- 0.21067 0.26543 0.26941 0.31123 0.31396 Eigenvalues --- 0.32500 0.32677 0.32997 0.33118 0.33434 Eigenvalues --- 0.35200 0.35297 0.36840 0.46144 0.48777 Eigenvalues --- 0.52300 0.70725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.80846875D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50031 -0.50031 Iteration 1 RMS(Cart)= 0.01580985 RMS(Int)= 0.00015023 Iteration 2 RMS(Cart)= 0.00016593 RMS(Int)= 0.00006133 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10261 -0.00057 0.00067 -0.00209 -0.00142 2.10119 R2 2.09188 0.00003 0.00122 -0.00040 0.00081 2.09269 R3 2.83671 -0.00016 -0.00042 -0.00013 -0.00055 2.83616 R4 2.90005 0.00134 -0.00286 0.00390 0.00103 2.90108 R5 2.05578 0.00009 0.00114 0.00016 0.00130 2.05708 R6 2.52638 0.00035 0.00082 -0.00060 0.00023 2.52661 R7 2.05685 -0.00005 -0.00045 0.00030 -0.00015 2.05669 R8 2.83935 -0.00089 0.00019 -0.00207 -0.00186 2.83749 R9 2.10153 -0.00048 0.00088 -0.00138 -0.00050 2.10103 R10 2.09078 0.00051 -0.00122 0.00195 0.00073 2.09151 R11 2.90372 0.00056 0.00006 0.00033 0.00039 2.90411 R12 2.08671 0.00041 0.00111 0.00046 0.00157 2.08828 R13 2.08962 0.00052 -0.00060 0.00201 0.00141 2.09103 R14 2.89998 0.00048 -0.00142 0.00238 0.00095 2.90093 R15 2.08750 0.00038 -0.00020 0.00029 0.00009 2.08759 R16 2.09033 0.00021 -0.00132 0.00174 0.00042 2.09075 A1 1.84899 -0.00013 -0.00233 0.00089 -0.00146 1.84753 A2 1.89188 -0.00005 0.00135 0.00083 0.00225 1.89413 A3 1.90972 0.00043 0.00196 0.00309 0.00510 1.91482 A4 1.92785 0.00016 0.00043 -0.00247 -0.00197 1.92588 A5 1.92137 0.00014 -0.00163 -0.00102 -0.00258 1.91879 A6 1.96038 -0.00052 0.00016 -0.00110 -0.00119 1.95919 A7 2.00926 -0.00013 -0.00010 -0.00120 -0.00120 2.00806 A8 2.14756 0.00027 0.00262 0.00158 0.00400 2.15156 A9 2.12621 -0.00015 -0.00249 -0.00043 -0.00282 2.12339 A10 2.12372 -0.00004 0.00123 -0.00087 0.00043 2.12416 A11 2.15308 0.00036 -0.00104 0.00239 0.00116 2.15423 A12 2.00608 -0.00032 -0.00010 -0.00141 -0.00144 2.00464 A13 1.88962 -0.00007 0.00040 0.00157 0.00199 1.89161 A14 1.92360 -0.00013 0.00090 -0.00123 -0.00025 1.92335 A15 1.96931 0.00005 -0.00386 -0.00107 -0.00512 1.96420 A16 1.84916 -0.00002 0.00104 -0.00080 0.00021 1.84937 A17 1.91207 0.00010 -0.00185 0.00208 0.00029 1.91236 A18 1.91600 0.00007 0.00361 -0.00046 0.00319 1.91919 A19 1.92130 0.00007 0.00139 0.00019 0.00166 1.92296 A20 1.92023 -0.00032 -0.00103 -0.00512 -0.00613 1.91410 A21 1.92652 0.00019 0.00352 0.00202 0.00537 1.93189 A22 1.85297 0.00014 0.00055 0.00163 0.00215 1.85512 A23 1.92689 -0.00007 -0.00271 0.00025 -0.00243 1.92445 A24 1.91466 -0.00002 -0.00188 0.00096 -0.00086 1.91380 A25 1.93514 -0.00015 -0.00388 0.00099 -0.00302 1.93212 A26 1.91752 0.00010 0.00308 0.00163 0.00477 1.92229 A27 1.91694 -0.00003 0.00000 -0.00322 -0.00326 1.91368 A28 1.92226 0.00021 -0.00005 0.00296 0.00296 1.92522 A29 1.91726 -0.00017 -0.00120 -0.00283 -0.00403 1.91323 A30 1.85303 0.00005 0.00236 0.00042 0.00277 1.85579 D1 1.34710 -0.00035 -0.02283 -0.01613 -0.03892 1.30818 D2 -1.77589 -0.00032 -0.02470 -0.01308 -0.03777 -1.81366 D3 -0.67147 -0.00025 -0.02104 -0.01632 -0.03738 -0.70885 D4 2.48872 -0.00023 -0.02291 -0.01328 -0.03622 2.45250 D5 -2.82392 -0.00018 -0.01936 -0.01239 -0.03174 -2.85566 D6 0.33628 -0.00016 -0.02123 -0.00935 -0.03059 0.30569 D7 -0.84757 0.00000 0.01650 0.00823 0.02471 -0.82286 D8 -2.88374 -0.00002 0.01562 0.00917 0.02474 -2.85900 D9 1.28395 0.00008 0.01634 0.01001 0.02636 1.31031 D10 1.17766 0.00017 0.01388 0.01052 0.02442 1.20208 D11 -0.85852 0.00015 0.01300 0.01145 0.02445 -0.83407 D12 -2.97401 0.00026 0.01373 0.01230 0.02606 -2.94794 D13 -2.94946 0.00012 0.01336 0.00579 0.01915 -2.93031 D14 1.29755 0.00009 0.01248 0.00673 0.01918 1.31673 D15 -0.81794 0.00020 0.01321 0.00757 0.02079 -0.79714 D16 3.11624 -0.00003 0.00315 0.00215 0.00533 3.12157 D17 -0.05359 0.00000 0.00669 0.00698 0.01370 -0.03988 D18 -0.00553 0.00000 0.00113 0.00540 0.00653 0.00100 D19 3.10783 0.00002 0.00466 0.01023 0.01491 3.12274 D20 -1.85438 -0.00018 0.01840 -0.00597 0.01246 -1.84191 D21 2.41363 -0.00005 0.01644 -0.00522 0.01122 2.42485 D22 0.26490 -0.00008 0.01383 -0.00294 0.01092 0.27582 D23 1.26072 -0.00016 0.02174 -0.00143 0.02034 1.28106 D24 -0.75446 -0.00002 0.01979 -0.00068 0.01910 -0.73536 D25 -2.90319 -0.00005 0.01718 0.00160 0.01879 -2.88439 D26 -0.75099 0.00021 -0.01782 0.00150 -0.01630 -0.76729 D27 -2.87987 -0.00002 -0.01727 -0.00398 -0.02125 -2.90113 D28 1.37122 -0.00012 -0.02191 -0.00355 -0.02548 1.34574 D29 1.35552 0.00022 -0.02121 0.00424 -0.01695 1.33857 D30 -0.77336 -0.00001 -0.02066 -0.00124 -0.02190 -0.79527 D31 -2.80545 -0.00011 -0.02530 -0.00081 -0.02613 -2.83158 D32 -2.90394 0.00030 -0.01895 0.00420 -0.01471 -2.91865 D33 1.25036 0.00006 -0.01840 -0.00128 -0.01966 1.23070 D34 -0.78173 -0.00003 -0.02304 -0.00086 -0.02388 -0.80561 D35 1.04256 -0.00022 0.00662 -0.00311 0.00344 1.04599 D36 -3.11452 -0.00005 0.00788 0.00160 0.00944 -3.10508 D37 -1.07947 0.00003 0.01002 0.00217 0.01216 -1.06731 D38 -3.11240 -0.00005 0.00892 -0.00136 0.00750 -3.10490 D39 -0.98629 0.00012 0.01018 0.00335 0.01351 -0.97278 D40 1.04876 0.00020 0.01231 0.00393 0.01622 1.06498 D41 -1.07624 0.00007 0.00686 0.00134 0.00818 -1.06806 D42 1.04987 0.00024 0.00812 0.00605 0.01419 1.06406 D43 3.08492 0.00032 0.01025 0.00663 0.01690 3.10182 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.066104 0.001800 NO RMS Displacement 0.015812 0.001200 NO Predicted change in Energy=-4.778725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504510 0.013891 0.219632 2 1 0 1.895384 -0.074328 1.256819 3 1 0 2.395366 0.081599 -0.434688 4 6 0 0.689110 1.270153 0.122564 5 1 0 1.266041 2.192562 0.086818 6 6 0 -0.647762 1.277379 0.103876 7 1 0 -1.214059 2.205311 0.051252 8 6 0 -1.482126 0.029235 0.127854 9 1 0 -1.897790 -0.134240 -0.890299 10 1 0 -2.354921 0.165744 0.794605 11 6 0 0.688771 -1.237499 -0.134470 12 1 0 1.244313 -2.148551 0.152823 13 1 0 0.548022 -1.292496 -1.230630 14 6 0 -0.679489 -1.207688 0.560887 15 1 0 -1.246026 -2.128011 0.331956 16 1 0 -0.538361 -1.194123 1.658141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111901 0.000000 3 H 1.107404 1.770732 0.000000 4 C 1.500831 2.132899 2.152789 0.000000 5 H 2.195703 2.627501 2.450206 1.088561 0.000000 6 C 2.498415 3.102254 3.313695 1.337023 2.121437 7 H 3.495896 4.039651 4.215951 2.121711 2.480387 8 C 2.988085 3.562704 3.918436 2.500835 3.497726 9 H 3.581834 4.359114 4.322656 3.112919 4.047047 10 H 3.904978 4.282098 4.907491 3.307187 4.209550 11 C 1.535186 2.178203 2.177755 2.520790 3.485330 12 H 2.179064 2.438258 2.577530 3.463625 4.341669 13 H 2.173655 3.080052 2.436050 2.901415 3.794318 14 C 2.525581 2.898068 3.479679 2.864417 3.946077 15 H 3.487952 3.865416 4.327800 3.916136 5.003791 16 H 2.775235 2.708896 3.822847 3.152355 4.146632 6 7 8 9 10 6 C 0.000000 7 H 1.088356 0.000000 8 C 1.501533 2.193863 0.000000 9 H 2.131577 2.612949 1.111816 0.000000 10 H 2.151099 2.452340 1.106780 1.771401 0.000000 11 C 2.857926 3.938044 2.527097 2.911830 3.477977 12 H 3.913993 5.001002 3.489533 3.875353 4.326930 13 H 3.132901 4.121020 2.777400 2.727522 3.828200 14 C 2.526939 3.491998 1.536789 2.177725 2.178992 15 H 3.465058 4.342522 2.179704 2.427721 2.589402 16 H 2.921649 3.820316 2.174644 3.076678 2.427926 11 12 13 14 15 11 C 0.000000 12 H 1.105070 0.000000 13 H 1.106527 1.769630 0.000000 14 C 1.535104 2.180081 2.173363 0.000000 15 H 2.180368 2.496858 2.521581 1.104703 0.000000 16 H 2.172830 2.520881 3.087864 1.106377 1.769662 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 1.488865 0.038167 0.122745 2 1 0 1.830085 -0.093107 1.172821 3 1 0 2.409791 0.129023 -0.485518 4 6 0 0.680999 1.300181 0.038092 5 1 0 1.260461 2.221245 0.066896 6 6 0 -0.653479 1.312859 -0.043384 7 1 0 -1.215154 2.244145 -0.085176 8 6 0 -1.490054 0.067706 -0.109239 9 1 0 -1.857342 -0.053186 -1.151650 10 1 0 -2.393197 0.180336 0.520530 11 6 0 0.688777 -1.195075 -0.319711 12 1 0 1.228634 -2.118903 -0.043530 13 1 0 0.599962 -1.205406 -1.422619 14 6 0 -0.710801 -1.188463 0.310909 15 1 0 -1.267355 -2.096825 0.018515 16 1 0 -0.621726 -1.219576 1.413255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7161563 4.5448224 2.5491024 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4823698703 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000938 -0.000595 0.000661 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615766485149E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9997 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 0.000595971 0.000591846 0.000711369 2 1 -0.000010977 0.000188730 -0.000451661 3 1 -0.000163190 0.000087804 -0.000213041 4 6 0.000089556 0.000296326 0.000258194 5 1 0.000004749 -0.000116731 0.000133164 6 6 -0.000346831 -0.000209067 0.000041649 7 1 0.000034308 0.000080445 -0.000161698 8 6 0.000301576 0.000187574 -0.001101960 9 1 -0.000121040 0.000187886 0.000423986 10 1 -0.000055300 -0.000020947 0.000344679 11 6 -0.000256504 -0.001324681 0.000206140 12 1 -0.000028590 0.000094811 0.000002450 13 1 -0.000001907 0.000020115 -0.000263538 14 6 0.000011442 -0.000113080 -0.000195059 15 1 -0.000018831 0.000024479 -0.000022774 16 1 -0.000034433 0.000024490 0.000288101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324681 RMS 0.000344505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017181 RMS 0.000164050 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -6.03D-05 DEPred=-4.78D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 3.3941D+00 4.2580D-01 Trust test= 1.26D+00 RLast= 1.42D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00110 0.00364 0.00905 0.01366 0.01454 Eigenvalues --- 0.02671 0.03107 0.04190 0.04557 0.04719 Eigenvalues --- 0.05174 0.05670 0.05914 0.07684 0.08050 Eigenvalues --- 0.08761 0.09600 0.09880 0.10223 0.11462 Eigenvalues --- 0.12227 0.15806 0.16212 0.18363 0.19287 Eigenvalues --- 0.21112 0.26430 0.27124 0.31077 0.31678 Eigenvalues --- 0.32424 0.32626 0.33012 0.33186 0.33563 Eigenvalues --- 0.35186 0.35339 0.36901 0.44795 0.48882 Eigenvalues --- 0.53039 0.70335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-5.60601498D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44526 -0.53790 0.09264 Iteration 1 RMS(Cart)= 0.00640319 RMS(Int)= 0.00002972 Iteration 2 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10119 -0.00044 -0.00076 -0.00094 -0.00169 2.09949 R2 2.09269 0.00000 0.00014 0.00050 0.00064 2.09333 R3 2.83616 0.00008 -0.00017 -0.00022 -0.00040 2.83576 R4 2.90108 0.00102 0.00099 0.00008 0.00106 2.90214 R5 2.05708 -0.00010 0.00037 0.00013 0.00050 2.05758 R6 2.52661 0.00013 -0.00005 0.00046 0.00040 2.52701 R7 2.05669 0.00006 0.00002 0.00021 0.00023 2.05692 R8 2.83749 -0.00014 -0.00087 -0.00030 -0.00115 2.83633 R9 2.10103 -0.00037 -0.00039 -0.00082 -0.00120 2.09983 R10 2.09151 0.00025 0.00055 0.00041 0.00096 2.09247 R11 2.90411 0.00033 0.00016 0.00099 0.00117 2.90528 R12 2.08828 -0.00009 0.00049 -0.00016 0.00033 2.08861 R13 2.09103 0.00026 0.00074 -0.00029 0.00045 2.09148 R14 2.90093 0.00007 0.00068 -0.00217 -0.00149 2.89943 R15 2.08759 -0.00001 0.00008 0.00002 0.00010 2.08769 R16 2.09075 0.00028 0.00043 -0.00024 0.00019 2.09094 A1 1.84753 0.00003 -0.00022 0.00002 -0.00020 1.84733 A2 1.89413 -0.00011 0.00075 0.00119 0.00195 1.89608 A3 1.91482 0.00011 0.00191 0.00063 0.00255 1.91737 A4 1.92588 -0.00008 -0.00096 -0.00120 -0.00215 1.92372 A5 1.91879 -0.00002 -0.00085 -0.00200 -0.00284 1.91594 A6 1.95919 0.00006 -0.00056 0.00134 0.00074 1.95992 A7 2.00806 -0.00008 -0.00052 -0.00008 -0.00059 2.00747 A8 2.15156 0.00000 0.00130 0.00063 0.00191 2.15347 A9 2.12339 0.00007 -0.00080 -0.00047 -0.00126 2.12213 A10 2.12416 -0.00009 -0.00003 -0.00035 -0.00039 2.12377 A11 2.15423 0.00004 0.00071 -0.00027 0.00044 2.15467 A12 2.00464 0.00005 -0.00062 0.00062 0.00000 2.00464 A13 1.89161 0.00001 0.00081 0.00196 0.00278 1.89439 A14 1.92335 -0.00009 -0.00028 -0.00231 -0.00260 1.92075 A15 1.96420 0.00012 -0.00156 0.00155 -0.00001 1.96419 A16 1.84937 0.00000 -0.00010 0.00010 0.00000 1.84937 A17 1.91236 0.00012 0.00047 0.00103 0.00151 1.91386 A18 1.91919 -0.00016 0.00075 -0.00233 -0.00159 1.91760 A19 1.92296 0.00011 0.00048 -0.00054 -0.00005 1.92292 A20 1.91410 -0.00002 -0.00254 -0.00013 -0.00267 1.91143 A21 1.93189 -0.00023 0.00174 0.00198 0.00370 1.93560 A22 1.85512 -0.00002 0.00085 0.00070 0.00156 1.85668 A23 1.92445 0.00015 -0.00058 -0.00108 -0.00166 1.92279 A24 1.91380 0.00002 -0.00003 -0.00101 -0.00103 1.91277 A25 1.93212 0.00004 -0.00063 0.00268 0.00207 1.93418 A26 1.92229 0.00003 0.00155 -0.00103 0.00053 1.92281 A27 1.91368 -0.00011 -0.00145 -0.00020 -0.00166 1.91202 A28 1.92522 -0.00004 0.00133 -0.00238 -0.00105 1.92417 A29 1.91323 0.00007 -0.00157 0.00029 -0.00129 1.91194 A30 1.85579 0.00001 0.00079 0.00054 0.00134 1.85713 D1 1.30818 -0.00015 -0.01310 -0.00364 -0.01674 1.29144 D2 -1.81366 -0.00016 -0.01224 -0.00857 -0.02081 -1.83447 D3 -0.70885 -0.00008 -0.01275 -0.00368 -0.01643 -0.72527 D4 2.45250 -0.00009 -0.01189 -0.00861 -0.02050 2.43200 D5 -2.85566 -0.00005 -0.01055 -0.00117 -0.01171 -2.86737 D6 0.30569 -0.00006 -0.00969 -0.00610 -0.01579 0.28990 D7 -0.82286 0.00000 0.00795 0.00883 0.01678 -0.80608 D8 -2.85900 -0.00003 0.00813 0.00836 0.01649 -2.84251 D9 1.31031 0.00011 0.00871 0.00843 0.01714 1.32745 D10 1.20208 0.00009 0.00830 0.00807 0.01637 1.21844 D11 -0.83407 0.00006 0.00848 0.00760 0.01608 -0.81799 D12 -2.94794 0.00020 0.00906 0.00767 0.01673 -2.93121 D13 -2.93031 0.00002 0.00605 0.00600 0.01205 -2.91826 D14 1.31673 0.00000 0.00623 0.00554 0.01176 1.32849 D15 -0.79714 0.00013 0.00681 0.00560 0.01241 -0.78473 D16 3.12157 -0.00001 0.00179 0.00717 0.00897 3.13054 D17 -0.03988 -0.00001 0.00486 0.00757 0.01244 -0.02744 D18 0.00100 -0.00002 0.00270 0.00192 0.00462 0.00562 D19 3.12274 -0.00002 0.00578 0.00231 0.00810 3.13083 D20 -1.84191 -0.00021 0.00214 -0.01209 -0.00994 -1.85185 D21 2.42485 -0.00016 0.00195 -0.01205 -0.01010 2.41475 D22 0.27582 0.00003 0.00230 -0.00844 -0.00613 0.26969 D23 1.28106 -0.00021 0.00503 -0.01172 -0.00669 1.27437 D24 -0.73536 -0.00016 0.00484 -0.01169 -0.00684 -0.74220 D25 -2.88439 0.00003 0.00519 -0.00808 -0.00288 -2.88727 D26 -0.76729 -0.00014 -0.00396 0.00748 0.00352 -0.76378 D27 -2.90113 -0.00014 -0.00626 0.00937 0.00310 -2.89803 D28 1.34574 -0.00010 -0.00729 0.00943 0.00214 1.34789 D29 1.33857 0.00004 -0.00362 0.01170 0.00808 1.34665 D30 -0.79527 0.00004 -0.00593 0.01359 0.00766 -0.78760 D31 -2.83158 0.00008 -0.00695 0.01366 0.00671 -2.82487 D32 -2.91865 0.00001 -0.00304 0.01108 0.00804 -2.91061 D33 1.23070 0.00001 -0.00534 0.01297 0.00762 1.23833 D34 -0.80561 0.00005 -0.00637 0.01303 0.00667 -0.79895 D35 1.04599 -0.00016 0.00030 -0.00698 -0.00668 1.03931 D36 -3.10508 -0.00012 0.00274 -0.00808 -0.00534 -3.11041 D37 -1.06731 -0.00009 0.00356 -0.00864 -0.00509 -1.07240 D38 -3.10490 -0.00007 0.00169 -0.00706 -0.00538 -3.11027 D39 -0.97278 -0.00004 0.00413 -0.00816 -0.00403 -0.97681 D40 1.06498 -0.00001 0.00494 -0.00872 -0.00378 1.06120 D41 -1.06806 0.00000 0.00237 -0.00743 -0.00506 -1.07312 D42 1.06406 0.00003 0.00481 -0.00853 -0.00372 1.06034 D43 3.10182 0.00006 0.00563 -0.00910 -0.00347 3.09835 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.027303 0.001800 NO RMS Displacement 0.006401 0.001200 NO Predicted change in Energy=-1.459003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505980 0.014444 0.218373 2 1 0 1.909832 -0.073116 1.249666 3 1 0 2.388730 0.083765 -0.447237 4 6 0 0.688660 1.269734 0.128375 5 1 0 1.264696 2.193281 0.100384 6 6 0 -0.648300 1.276992 0.102141 7 1 0 -1.213975 2.205273 0.046595 8 6 0 -1.483097 0.029859 0.125350 9 1 0 -1.902723 -0.133391 -0.890518 10 1 0 -2.353487 0.168053 0.795733 11 6 0 0.689484 -1.238675 -0.130259 12 1 0 1.243585 -2.148668 0.163764 13 1 0 0.552403 -1.297402 -1.226931 14 6 0 -0.681115 -1.208148 0.558689 15 1 0 -1.246294 -2.128563 0.326537 16 1 0 -0.543398 -1.194499 1.656478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111004 0.000000 3 H 1.107740 1.770151 0.000000 4 C 1.500621 2.133495 2.151299 0.000000 5 H 2.195329 2.621757 2.452223 1.088825 0.000000 6 C 2.499692 3.111855 3.308951 1.337237 2.121118 7 H 3.496769 4.049273 4.210006 2.121779 2.479284 8 C 2.990564 3.575844 3.914308 2.500766 3.497340 9 H 3.587582 4.372596 4.319747 3.118039 4.053126 10 H 3.905435 4.294194 4.903131 3.303593 4.204320 11 C 1.535746 2.179901 2.176409 2.521707 3.487461 12 H 2.179653 2.435361 2.582331 3.463331 4.342463 13 H 2.172361 3.078153 2.426447 2.906132 3.801841 14 C 2.528622 2.911829 3.479205 2.863800 3.945370 15 H 3.489869 3.877906 4.325103 3.915576 5.003454 16 H 2.780223 2.727880 3.828439 3.150477 4.143391 6 7 8 9 10 6 C 0.000000 7 H 1.088476 0.000000 8 C 1.500922 2.193412 0.000000 9 H 2.132635 2.611878 1.111181 0.000000 10 H 2.149064 2.451522 1.107289 1.771299 0.000000 11 C 2.858716 3.938936 2.528760 2.918764 3.477933 12 H 3.913844 5.001014 3.490309 3.882281 4.324986 13 H 3.136180 4.124402 2.780925 2.737834 3.831830 14 C 2.526941 3.492510 1.537407 2.178905 2.178749 15 H 3.464932 4.342988 2.180673 2.427515 2.592386 16 H 2.921513 3.820975 2.174038 3.075858 2.423603 11 12 13 14 15 11 C 0.000000 12 H 1.105244 0.000000 13 H 1.106766 1.770994 0.000000 14 C 1.534315 2.178305 2.172089 0.000000 15 H 2.178945 2.495275 2.517817 1.104756 0.000000 16 H 2.171262 2.516335 3.086328 1.106478 1.770673 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 1.490616 0.043481 0.119062 2 1 0 1.847049 -0.085252 1.163434 3 1 0 2.402759 0.138818 -0.502223 4 6 0 0.676578 1.301749 0.041816 5 1 0 1.252052 2.225403 0.076944 6 6 0 -0.657796 1.310686 -0.045182 7 1 0 -1.221588 2.240713 -0.089548 8 6 0 -1.491109 0.064017 -0.109783 9 1 0 -1.863667 -0.058469 -1.149456 10 1 0 -2.391400 0.175835 0.525088 11 6 0 0.692582 -1.194377 -0.316097 12 1 0 1.233892 -2.115617 -0.033494 13 1 0 0.605823 -1.209341 -1.419356 14 6 0 -0.708100 -1.190641 0.310160 15 1 0 -1.260849 -2.100815 0.015988 16 1 0 -0.620697 -1.220764 1.412769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7166396 4.5406668 2.5466006 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4624597112 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000209 -0.000339 -0.001493 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617646924033E-02 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 0.9997 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 0.000315240 0.000382413 0.000417209 2 1 -0.000086993 0.000076363 -0.000144774 3 1 -0.000087112 0.000131981 -0.000105290 4 6 -0.000196187 0.000511199 -0.000029665 5 1 -0.000002071 -0.000198505 0.000064598 6 6 0.000189723 -0.000057052 0.000170602 7 1 0.000065997 0.000060058 -0.000059255 8 6 0.000215916 -0.000243194 -0.000697021 9 1 -0.000053200 0.000146331 0.000233250 10 1 -0.000056282 -0.000120766 0.000195754 11 6 0.000076417 -0.001104053 -0.000111661 12 1 0.000041483 0.000184759 -0.000125502 13 1 0.000026683 -0.000124639 -0.000221604 14 6 -0.000235273 0.000304488 0.000047973 15 1 -0.000097136 0.000112224 0.000046727 16 1 -0.000117203 -0.000061607 0.000318660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104053 RMS 0.000261742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736495 RMS 0.000143811 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -1.88D-05 DEPred=-1.46D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 3.3941D+00 2.1663D-01 Trust test= 1.29D+00 RLast= 7.22D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00093 0.00337 0.00916 0.01390 0.01479 Eigenvalues --- 0.02611 0.03103 0.04216 0.04560 0.04732 Eigenvalues --- 0.05186 0.05540 0.05902 0.07635 0.08061 Eigenvalues --- 0.08686 0.09643 0.09809 0.10233 0.11453 Eigenvalues --- 0.12472 0.15809 0.16209 0.18429 0.19964 Eigenvalues --- 0.21098 0.26231 0.28605 0.30351 0.31186 Eigenvalues --- 0.32405 0.32672 0.32998 0.33159 0.33385 Eigenvalues --- 0.35189 0.35337 0.36918 0.43317 0.48906 Eigenvalues --- 0.53067 0.70519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-3.78548661D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07842 0.24756 -0.52617 0.20018 Iteration 1 RMS(Cart)= 0.00658357 RMS(Int)= 0.00002696 Iteration 2 RMS(Cart)= 0.00002841 RMS(Int)= 0.00001487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09949 -0.00017 -0.00086 -0.00042 -0.00128 2.09821 R2 2.09333 0.00000 -0.00017 0.00025 0.00008 2.09340 R3 2.83576 0.00009 -0.00004 0.00052 0.00047 2.83624 R4 2.90214 0.00074 0.00156 0.00077 0.00233 2.90447 R5 2.05758 -0.00017 0.00001 -0.00020 -0.00020 2.05738 R6 2.52701 -0.00025 -0.00022 -0.00025 -0.00047 2.52654 R7 2.05692 0.00002 0.00015 0.00027 0.00042 2.05734 R8 2.83633 0.00014 -0.00078 -0.00004 -0.00082 2.83552 R9 2.09983 -0.00021 -0.00061 -0.00045 -0.00106 2.09877 R10 2.09247 0.00015 0.00080 0.00041 0.00121 2.09368 R11 2.90528 -0.00006 0.00020 -0.00087 -0.00067 2.90460 R12 2.08861 -0.00016 0.00009 -0.00056 -0.00046 2.08815 R13 2.09148 0.00022 0.00074 0.00002 0.00075 2.09224 R14 2.89943 0.00045 0.00076 0.00002 0.00078 2.90022 R15 2.08769 -0.00005 0.00012 -0.00017 -0.00006 2.08763 R16 2.09094 0.00030 0.00068 0.00051 0.00119 2.09213 A1 1.84733 0.00007 0.00044 0.00065 0.00109 1.84842 A2 1.89608 -0.00010 0.00034 -0.00051 -0.00018 1.89591 A3 1.91737 0.00000 0.00108 -0.00040 0.00067 1.91804 A4 1.92372 -0.00015 -0.00098 -0.00131 -0.00232 1.92141 A5 1.91594 -0.00001 -0.00041 -0.00084 -0.00127 1.91467 A6 1.95992 0.00018 -0.00040 0.00231 0.00196 1.96189 A7 2.00747 -0.00007 -0.00040 -0.00070 -0.00112 2.00635 A8 2.15347 -0.00007 0.00041 0.00004 0.00049 2.15396 A9 2.12213 0.00014 -0.00002 0.00068 0.00064 2.12277 A10 2.12377 -0.00013 -0.00038 -0.00017 -0.00057 2.12320 A11 2.15467 0.00008 0.00083 -0.00086 0.00002 2.15469 A12 2.00464 0.00005 -0.00043 0.00099 0.00054 2.00518 A13 1.89439 0.00000 0.00071 0.00080 0.00150 1.89589 A14 1.92075 -0.00002 -0.00065 0.00090 0.00022 1.92097 A15 1.96419 0.00010 -0.00013 -0.00161 -0.00169 1.96250 A16 1.84937 0.00000 -0.00035 -0.00045 -0.00078 1.84859 A17 1.91386 0.00012 0.00095 0.00168 0.00262 1.91649 A18 1.91760 -0.00020 -0.00053 -0.00121 -0.00176 1.91584 A19 1.92292 0.00008 -0.00002 -0.00063 -0.00067 1.92225 A20 1.91143 0.00008 -0.00179 0.00082 -0.00098 1.91045 A21 1.93560 -0.00035 0.00063 -0.00087 -0.00020 1.93539 A22 1.85668 -0.00011 0.00060 -0.00061 0.00000 1.85668 A23 1.92279 0.00024 0.00016 0.00131 0.00146 1.92426 A24 1.91277 0.00008 0.00039 0.00000 0.00038 1.91315 A25 1.93418 0.00000 0.00073 -0.00100 -0.00023 1.93396 A26 1.92281 -0.00003 0.00036 -0.00070 -0.00036 1.92246 A27 1.91202 -0.00010 -0.00119 0.00084 -0.00035 1.91167 A28 1.92417 0.00000 0.00090 0.00028 0.00116 1.92533 A29 1.91194 0.00016 -0.00093 0.00154 0.00060 1.91254 A30 1.85713 -0.00004 0.00006 -0.00093 -0.00085 1.85628 D1 1.29144 -0.00005 -0.00487 -0.00866 -0.01354 1.27791 D2 -1.83447 -0.00002 -0.00406 -0.00987 -0.01393 -1.84840 D3 -0.72527 0.00001 -0.00505 -0.00843 -0.01348 -0.73875 D4 2.43200 0.00004 -0.00425 -0.00963 -0.01387 2.41813 D5 -2.86737 0.00000 -0.00352 -0.00802 -0.01154 -2.87891 D6 0.28990 0.00003 -0.00271 -0.00922 -0.01193 0.27797 D7 -0.80608 -0.00006 0.00277 0.00825 0.01103 -0.79505 D8 -2.84251 -0.00002 0.00311 0.00887 0.01199 -2.83053 D9 1.32745 0.00006 0.00340 0.00889 0.01228 1.33974 D10 1.21844 0.00002 0.00369 0.00832 0.01200 1.23044 D11 -0.81799 0.00006 0.00403 0.00893 0.01296 -0.80503 D12 -2.93121 0.00014 0.00431 0.00895 0.01326 -2.91795 D13 -2.91826 -0.00005 0.00184 0.00763 0.00947 -2.90879 D14 1.32849 -0.00001 0.00218 0.00825 0.01043 1.33892 D15 -0.78473 0.00007 0.00247 0.00827 0.01073 -0.77400 D16 3.13054 -0.00002 0.00118 0.00253 0.00371 3.13425 D17 -0.02744 0.00001 0.00277 -0.00033 0.00243 -0.02500 D18 0.00562 0.00002 0.00204 0.00126 0.00331 0.00893 D19 3.13083 0.00004 0.00363 -0.00160 0.00203 3.13286 D20 -1.85185 -0.00013 -0.00408 0.00945 0.00536 -1.84649 D21 2.41475 -0.00012 -0.00371 0.00904 0.00533 2.42009 D22 0.26969 0.00008 -0.00246 0.01108 0.00862 0.27831 D23 1.27437 -0.00011 -0.00259 0.00675 0.00415 1.27853 D24 -0.74220 -0.00010 -0.00223 0.00635 0.00412 -0.73808 D25 -2.88727 0.00010 -0.00097 0.00838 0.00741 -2.87986 D26 -0.76378 -0.00019 0.00209 -0.01188 -0.00979 -0.77356 D27 -2.89803 -0.00018 0.00023 -0.01108 -0.01086 -2.90889 D28 1.34789 -0.00005 0.00063 -0.01005 -0.00941 1.33848 D29 1.34665 -0.00004 0.00359 -0.01076 -0.00717 1.33948 D30 -0.78760 -0.00003 0.00173 -0.00997 -0.00824 -0.79585 D31 -2.82487 0.00010 0.00213 -0.00893 -0.00679 -2.83167 D32 -2.91061 -0.00009 0.00342 -0.01102 -0.00762 -2.91822 D33 1.23833 -0.00007 0.00155 -0.01023 -0.00869 1.22964 D34 -0.79895 0.00005 0.00195 -0.00919 -0.00724 -0.80618 D35 1.03931 -0.00008 -0.00205 0.00188 -0.00016 1.03915 D36 -3.11041 -0.00012 -0.00049 0.00051 0.00003 -3.11039 D37 -1.07240 -0.00007 -0.00044 0.00047 0.00003 -1.07238 D38 -3.11027 -0.00006 -0.00155 0.00139 -0.00014 -3.11041 D39 -0.97681 -0.00010 0.00001 0.00002 0.00005 -0.97677 D40 1.06120 -0.00005 0.00006 -0.00002 0.00004 1.06124 D41 -1.07312 -0.00001 -0.00047 0.00142 0.00094 -1.07218 D42 1.06034 -0.00004 0.00109 0.00005 0.00113 1.06147 D43 3.09835 0.00000 0.00114 0.00000 0.00113 3.09948 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.024653 0.001800 NO RMS Displacement 0.006584 0.001200 NO Predicted change in Energy=-6.872252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506510 0.014467 0.214978 2 1 0 1.920392 -0.073090 1.241553 3 1 0 2.381827 0.086508 -0.460159 4 6 0 0.687966 1.269844 0.133552 5 1 0 1.264132 2.193392 0.113430 6 6 0 -0.648703 1.276667 0.105214 7 1 0 -1.214257 2.205454 0.052625 8 6 0 -1.482768 0.029438 0.120274 9 1 0 -1.896705 -0.132802 -0.897475 10 1 0 -2.357836 0.165395 0.786065 11 6 0 0.689258 -1.241136 -0.128335 12 1 0 1.243969 -2.149252 0.169399 13 1 0 0.553035 -1.304068 -1.225284 14 6 0 -0.682023 -1.206677 0.559993 15 1 0 -1.248413 -2.127557 0.332835 16 1 0 -0.545402 -1.187644 1.658475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110325 0.000000 3 H 1.107781 1.770372 0.000000 4 C 1.500871 2.133076 2.149869 0.000000 5 H 2.194714 2.615393 2.452998 1.088720 0.000000 6 C 2.500028 3.116627 3.304578 1.336987 2.121177 7 H 3.497049 4.053559 4.205317 2.121407 2.479164 8 C 2.990815 3.584589 3.908356 2.500174 3.496885 9 H 3.583450 4.375985 4.306411 3.116241 4.052653 10 H 3.909231 4.309012 4.901398 3.304919 4.205218 11 C 1.536979 2.180967 2.176588 2.524600 3.490689 12 H 2.180065 2.432593 2.586443 3.464194 4.343051 13 H 2.173018 3.077379 2.421487 2.913703 3.811829 14 C 2.529803 2.919265 3.478536 2.862146 3.943020 15 H 3.491669 3.884318 4.325455 3.915560 5.003161 16 H 2.781923 2.737918 3.831546 3.144175 4.134366 6 7 8 9 10 6 C 0.000000 7 H 1.088697 0.000000 8 C 1.500490 2.193564 0.000000 9 H 2.132955 2.614549 1.110621 0.000000 10 H 2.149329 2.451030 1.107929 1.770839 0.000000 11 C 2.860772 3.941458 2.528608 2.916708 3.478396 12 H 3.914491 5.001996 3.490586 3.881768 4.325606 13 H 3.142387 4.131963 2.780873 2.735059 3.831190 14 C 2.524862 3.490463 1.537050 2.180108 2.177622 15 H 3.464131 4.342196 2.180076 2.431665 2.587251 16 H 2.914810 3.813034 2.173937 3.077595 2.424197 11 12 13 14 15 11 C 0.000000 12 H 1.104999 0.000000 13 H 1.107165 1.771120 0.000000 14 C 1.534729 2.179554 2.173032 0.000000 15 H 2.180135 2.497829 2.520136 1.104726 0.000000 16 H 2.172541 2.518707 3.088071 1.107109 1.770588 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 1.491368 0.048821 0.114623 2 1 0 1.858935 -0.077047 1.154755 3 1 0 2.395900 0.149286 -0.516969 4 6 0 0.671613 1.304088 0.044463 5 1 0 1.243883 2.229348 0.085860 6 6 0 -0.662436 1.308225 -0.044025 7 1 0 -1.229272 2.236749 -0.086481 8 6 0 -1.490636 0.058993 -0.114556 9 1 0 -1.857516 -0.065090 -1.155459 10 1 0 -2.395447 0.166733 0.515696 11 6 0 0.696161 -1.194927 -0.313210 12 1 0 1.241018 -2.112268 -0.025738 13 1 0 0.609828 -1.215941 -1.416804 14 6 0 -0.704906 -1.190878 0.313200 15 1 0 -1.256271 -2.103919 0.025503 16 1 0 -0.618044 -1.213788 1.416659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7157297 4.5394889 2.5461313 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4528298950 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000526 -0.000076 -0.001586 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618316607364E-02 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 0.9997 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 -0.000108886 0.000098586 0.000041978 2 1 -0.000023885 -0.000043957 0.000063662 3 1 0.000005535 0.000057095 -0.000045535 4 6 0.000087186 0.000184136 -0.000040157 5 1 -0.000011592 -0.000115159 0.000017094 6 6 -0.000032114 0.000350799 -0.000054109 7 1 0.000068592 -0.000016611 0.000036536 8 6 -0.000122442 -0.000195302 -0.000078887 9 1 -0.000001457 0.000034910 0.000034745 10 1 0.000076716 -0.000047932 0.000018320 11 6 0.000059628 -0.000336340 -0.000014550 12 1 -0.000032914 0.000145705 -0.000059841 13 1 -0.000024178 -0.000128906 0.000040645 14 6 0.000081800 0.000006728 0.000067959 15 1 0.000024211 0.000059651 -0.000027018 16 1 -0.000046199 -0.000053403 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350799 RMS 0.000099850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291457 RMS 0.000063707 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -6.70D-06 DEPred=-6.87D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 3.3941D+00 1.6994D-01 Trust test= 9.74D-01 RLast= 5.66D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00132 0.00247 0.00976 0.01399 0.01460 Eigenvalues --- 0.02644 0.03120 0.04199 0.04478 0.04710 Eigenvalues --- 0.05174 0.05498 0.05893 0.07391 0.08094 Eigenvalues --- 0.08599 0.09300 0.09797 0.10233 0.11475 Eigenvalues --- 0.12214 0.15565 0.16216 0.18403 0.19182 Eigenvalues --- 0.21134 0.26761 0.27696 0.29787 0.31154 Eigenvalues --- 0.32645 0.32667 0.32915 0.33139 0.33749 Eigenvalues --- 0.35275 0.35442 0.37036 0.44161 0.48821 Eigenvalues --- 0.51186 0.70361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.10837458D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06338 0.14188 -0.35899 0.12312 0.03062 Iteration 1 RMS(Cart)= 0.00217090 RMS(Int)= 0.00001443 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00001416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09821 0.00005 -0.00025 0.00033 0.00008 2.09829 R2 2.09340 0.00004 -0.00006 0.00024 0.00017 2.09358 R3 2.83624 0.00004 0.00006 -0.00010 -0.00004 2.83620 R4 2.90447 0.00013 0.00038 -0.00015 0.00024 2.90471 R5 2.05738 -0.00010 -0.00018 -0.00014 -0.00032 2.05706 R6 2.52654 0.00002 -0.00003 -0.00002 -0.00005 2.52649 R7 2.05734 -0.00005 0.00012 -0.00021 -0.00008 2.05726 R8 2.83552 0.00029 -0.00001 0.00039 0.00037 2.83589 R9 2.09877 -0.00004 -0.00029 0.00001 -0.00028 2.09849 R10 2.09368 -0.00006 0.00024 -0.00022 0.00002 2.09370 R11 2.90460 0.00009 0.00013 0.00019 0.00032 2.90492 R12 2.08815 -0.00015 -0.00027 -0.00025 -0.00052 2.08762 R13 2.09224 -0.00003 -0.00004 -0.00006 -0.00010 2.09214 R14 2.90022 -0.00004 -0.00031 0.00008 -0.00024 2.89998 R15 2.08763 -0.00006 0.00002 -0.00008 -0.00007 2.08756 R16 2.09213 -0.00001 0.00013 -0.00013 0.00000 2.09213 A1 1.84842 0.00005 0.00040 0.00012 0.00052 1.84894 A2 1.89591 -0.00003 -0.00004 -0.00005 -0.00011 1.89580 A3 1.91804 -0.00009 -0.00034 -0.00041 -0.00076 1.91727 A4 1.92141 -0.00011 -0.00031 -0.00055 -0.00088 1.92053 A5 1.91467 -0.00002 -0.00017 -0.00008 -0.00027 1.91441 A6 1.96189 0.00018 0.00045 0.00092 0.00143 1.96332 A7 2.00635 -0.00004 0.00000 -0.00033 -0.00035 2.00600 A8 2.15396 -0.00003 -0.00035 0.00008 -0.00023 2.15373 A9 2.12277 0.00007 0.00037 0.00022 0.00057 2.12334 A10 2.12320 0.00001 -0.00026 0.00016 -0.00012 2.12308 A11 2.15469 -0.00013 -0.00002 -0.00043 -0.00041 2.15428 A12 2.00518 0.00012 0.00026 0.00030 0.00055 2.00573 A13 1.89589 -0.00001 0.00033 -0.00042 -0.00010 1.89579 A14 1.92097 -0.00002 -0.00053 0.00016 -0.00039 1.92058 A15 1.96250 0.00007 0.00091 0.00025 0.00120 1.96370 A16 1.84859 0.00002 -0.00015 0.00023 0.00009 1.84868 A17 1.91649 0.00002 0.00054 -0.00006 0.00047 1.91696 A18 1.91584 -0.00007 -0.00115 -0.00017 -0.00133 1.91452 A19 1.92225 0.00004 -0.00039 -0.00034 -0.00075 1.92149 A20 1.91045 0.00008 0.00040 0.00071 0.00110 1.91155 A21 1.93539 -0.00013 -0.00029 0.00016 -0.00010 1.93529 A22 1.85668 -0.00005 -0.00004 -0.00040 -0.00044 1.85625 A23 1.92426 0.00007 0.00029 0.00008 0.00036 1.92462 A24 1.91315 0.00000 0.00006 -0.00022 -0.00017 1.91298 A25 1.93396 0.00004 0.00111 0.00022 0.00135 1.93531 A26 1.92246 0.00002 -0.00084 0.00002 -0.00083 1.92163 A27 1.91167 -0.00005 0.00014 -0.00017 -0.00002 1.91165 A28 1.92533 -0.00006 -0.00060 0.00010 -0.00050 1.92483 A29 1.91254 0.00005 0.00047 -0.00022 0.00024 1.91278 A30 1.85628 0.00000 -0.00035 0.00003 -0.00032 1.85596 D1 1.27791 0.00000 0.00309 -0.00359 -0.00051 1.27739 D2 -1.84840 0.00002 0.00216 -0.00151 0.00065 -1.84775 D3 -0.73875 0.00001 0.00281 -0.00341 -0.00059 -0.73934 D4 2.41813 0.00004 0.00188 -0.00132 0.00057 2.41870 D5 -2.87891 -0.00001 0.00293 -0.00354 -0.00062 -2.87953 D6 0.27797 0.00001 0.00201 -0.00146 0.00055 0.27851 D7 -0.79505 0.00000 -0.00067 0.00235 0.00169 -0.79336 D8 -2.83053 0.00000 -0.00062 0.00262 0.00201 -2.82852 D9 1.33974 0.00003 -0.00076 0.00232 0.00157 1.34130 D10 1.23044 0.00000 -0.00048 0.00221 0.00172 1.23217 D11 -0.80503 -0.00001 -0.00043 0.00248 0.00204 -0.80299 D12 -2.91795 0.00003 -0.00057 0.00218 0.00160 -2.91635 D13 -2.90879 -0.00003 -0.00069 0.00208 0.00140 -2.90739 D14 1.33892 -0.00003 -0.00064 0.00235 0.00172 1.34064 D15 -0.77400 0.00000 -0.00078 0.00206 0.00128 -0.77272 D16 3.13425 -0.00004 0.00106 -0.00223 -0.00117 3.13308 D17 -0.02500 0.00001 0.00019 -0.00002 0.00016 -0.02485 D18 0.00893 -0.00001 0.00009 0.00000 0.00008 0.00901 D19 3.13286 0.00003 -0.00079 0.00220 0.00141 3.13427 D20 -1.84649 -0.00005 -0.00474 0.00121 -0.00354 -1.85003 D21 2.42009 -0.00006 -0.00447 0.00109 -0.00338 2.41671 D22 0.27831 0.00000 -0.00324 0.00101 -0.00223 0.27608 D23 1.27853 -0.00001 -0.00557 0.00328 -0.00230 1.27623 D24 -0.73808 -0.00002 -0.00529 0.00315 -0.00214 -0.74022 D25 -2.87986 0.00004 -0.00406 0.00308 -0.00099 -2.88085 D26 -0.77356 -0.00007 0.00370 -0.00042 0.00328 -0.77029 D27 -2.90889 -0.00004 0.00427 -0.00072 0.00356 -2.90533 D28 1.33848 -0.00002 0.00510 -0.00067 0.00444 1.34291 D29 1.33948 -0.00003 0.00511 -0.00083 0.00428 1.34376 D30 -0.79585 0.00000 0.00568 -0.00112 0.00457 -0.79128 D31 -2.83167 0.00002 0.00651 -0.00107 0.00544 -2.82622 D32 -2.91822 -0.00004 0.00459 -0.00068 0.00390 -2.91432 D33 1.22964 -0.00001 0.00516 -0.00097 0.00419 1.23382 D34 -0.80618 0.00001 0.00599 -0.00092 0.00506 -0.80112 D35 1.03915 -0.00005 -0.00232 -0.00142 -0.00371 1.03544 D36 -3.11039 -0.00004 -0.00303 -0.00117 -0.00419 -3.11457 D37 -1.07238 -0.00004 -0.00353 -0.00120 -0.00472 -1.07709 D38 -3.11041 -0.00004 -0.00281 -0.00169 -0.00449 -3.11490 D39 -0.97677 -0.00003 -0.00352 -0.00144 -0.00496 -0.98173 D40 1.06124 -0.00004 -0.00402 -0.00147 -0.00549 1.05575 D41 -1.07218 -0.00006 -0.00266 -0.00226 -0.00491 -1.07709 D42 1.06147 -0.00005 -0.00337 -0.00201 -0.00538 1.05609 D43 3.09948 -0.00006 -0.00387 -0.00204 -0.00591 3.09357 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008471 0.001800 NO RMS Displacement 0.002171 0.001200 NO Predicted change in Energy=-1.486359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505958 0.014953 0.214797 2 1 0 1.919417 -0.072132 1.241630 3 1 0 2.381278 0.087193 -0.460465 4 6 0 0.687910 1.270569 0.132452 5 1 0 1.264637 2.193570 0.112588 6 6 0 -0.648738 1.277592 0.104393 7 1 0 -1.214036 2.206506 0.052202 8 6 0 -1.482608 0.030016 0.120932 9 1 0 -1.899625 -0.131246 -0.895554 10 1 0 -2.355557 0.165632 0.789583 11 6 0 0.690047 -1.241897 -0.127712 12 1 0 1.245414 -2.148423 0.172598 13 1 0 0.555218 -1.307957 -1.224597 14 6 0 -0.682106 -1.207196 0.558587 15 1 0 -1.248848 -2.127054 0.328353 16 1 0 -0.547379 -1.191187 1.657351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110368 0.000000 3 H 1.107874 1.770827 0.000000 4 C 1.500851 2.133010 2.149285 0.000000 5 H 2.194323 2.614743 2.451959 1.088550 0.000000 6 C 2.499832 3.116165 3.304106 1.336961 2.121341 7 H 3.496814 4.052833 4.204830 2.121277 2.479443 8 C 2.990078 3.583319 3.907801 2.500050 3.496912 9 H 3.585003 4.376771 4.308497 3.117244 4.053847 10 H 3.906965 4.305378 4.899631 3.303845 4.204362 11 C 1.537106 2.180550 2.176572 2.525900 3.491465 12 H 2.179418 2.430657 2.586298 3.464380 4.342451 13 H 2.173902 3.077430 2.421742 2.916844 3.814712 14 C 2.529716 2.919390 3.478251 2.863189 3.943848 15 H 3.491424 3.885187 4.324689 3.915769 5.003194 16 H 2.784228 2.740472 3.833593 3.148253 4.138390 6 7 8 9 10 6 C 0.000000 7 H 1.088653 0.000000 8 C 1.500686 2.194074 0.000000 9 H 2.132941 2.614069 1.110473 0.000000 10 H 2.149226 2.451931 1.107937 1.770790 0.000000 11 C 2.862524 3.943270 2.529825 2.920535 3.478256 12 H 3.915361 5.002879 3.491472 3.886029 4.324641 13 H 3.146552 4.136656 2.784485 2.742111 3.834188 14 C 2.526179 3.491810 1.537219 2.180492 2.176799 15 H 3.464377 4.342489 2.179591 2.429960 2.587266 16 H 2.918359 3.816445 2.174069 3.077233 2.421464 11 12 13 14 15 11 C 0.000000 12 H 1.104722 0.000000 13 H 1.107113 1.770567 0.000000 14 C 1.534605 2.179502 2.172755 0.000000 15 H 2.179635 2.499212 2.517385 1.104691 0.000000 16 H 2.172612 2.516923 3.087876 1.107109 1.770351 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 1.490647 0.052847 0.114860 2 1 0 1.857962 -0.071798 1.155274 3 1 0 2.395010 0.155862 -0.516724 4 6 0 0.668309 1.306353 0.043898 5 1 0 1.238818 2.232478 0.085763 6 6 0 -0.665729 1.307367 -0.044465 7 1 0 -1.234636 2.234593 -0.086440 8 6 0 -1.490673 0.055681 -0.113808 9 1 0 -1.860256 -0.068251 -1.153616 10 1 0 -2.393835 0.160631 0.519286 11 6 0 0.699907 -1.194087 -0.312437 12 1 0 1.247543 -2.108618 -0.022371 13 1 0 0.615174 -1.218275 -1.416037 14 6 0 -0.702022 -1.193308 0.311747 15 1 0 -1.251295 -2.106539 0.020801 16 1 0 -0.617121 -1.219205 1.415292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7120369 4.5407519 2.5448283 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4422432140 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000017 0.000070 -0.001257 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618491343133E-02 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 0.9997 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 -0.000012917 0.000044606 -0.000070403 2 1 -0.000004778 -0.000012028 0.000041486 3 1 0.000016114 0.000013070 -0.000000742 4 6 0.000013895 0.000008605 0.000044780 5 1 -0.000004414 -0.000029278 -0.000030337 6 6 -0.000015731 0.000160171 0.000041352 7 1 0.000021402 -0.000047778 -0.000006442 8 6 -0.000031313 -0.000103559 -0.000012083 9 1 0.000020130 -0.000003860 -0.000010746 10 1 0.000023341 0.000006565 -0.000002775 11 6 -0.000018057 -0.000037079 -0.000029678 12 1 -0.000000232 -0.000008087 -0.000010010 13 1 0.000001855 -0.000025352 0.000024601 14 6 0.000005608 0.000045990 0.000052971 15 1 -0.000003237 -0.000003398 -0.000016846 16 1 -0.000011666 -0.000008588 -0.000015127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160171 RMS 0.000037242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078033 RMS 0.000016902 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -1.75D-06 DEPred=-1.49D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 3.3941D+00 6.5164D-02 Trust test= 1.18D+00 RLast= 2.17D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00125 0.00313 0.00919 0.01390 0.01522 Eigenvalues --- 0.02661 0.03180 0.04194 0.04470 0.04669 Eigenvalues --- 0.05181 0.05547 0.05886 0.07375 0.08103 Eigenvalues --- 0.08659 0.09146 0.09820 0.10244 0.11497 Eigenvalues --- 0.11753 0.15461 0.16246 0.17968 0.18471 Eigenvalues --- 0.21232 0.26663 0.28061 0.30277 0.31092 Eigenvalues --- 0.32630 0.32711 0.32864 0.33184 0.34018 Eigenvalues --- 0.35229 0.35470 0.36831 0.44195 0.48525 Eigenvalues --- 0.49804 0.70575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.14267682D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96250 0.09470 -0.07030 -0.02532 0.03841 Iteration 1 RMS(Cart)= 0.00046226 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09829 0.00004 0.00000 0.00014 0.00014 2.09843 R2 2.09358 0.00001 -0.00004 0.00008 0.00003 2.09361 R3 2.83620 0.00000 0.00006 -0.00002 0.00004 2.83624 R4 2.90471 0.00004 0.00007 -0.00002 0.00005 2.90476 R5 2.05706 -0.00003 -0.00006 -0.00004 -0.00010 2.05697 R6 2.52649 0.00001 -0.00004 0.00001 -0.00002 2.52647 R7 2.05726 -0.00005 0.00003 -0.00016 -0.00013 2.05713 R8 2.83589 0.00008 0.00003 0.00014 0.00017 2.83605 R9 2.09849 0.00000 -0.00002 0.00002 0.00001 2.09850 R10 2.09370 -0.00002 0.00003 -0.00008 -0.00005 2.09365 R11 2.90492 -0.00002 -0.00008 -0.00007 -0.00015 2.90477 R12 2.08762 0.00000 -0.00007 0.00003 -0.00004 2.08758 R13 2.09214 -0.00002 -0.00001 -0.00009 -0.00010 2.09204 R14 2.89998 0.00000 0.00004 -0.00002 0.00002 2.90000 R15 2.08756 0.00001 -0.00001 0.00003 0.00003 2.08759 R16 2.09213 -0.00002 0.00005 -0.00010 -0.00005 2.09208 A1 1.84894 0.00001 0.00010 -0.00001 0.00009 1.84903 A2 1.89580 -0.00001 -0.00012 -0.00006 -0.00018 1.89562 A3 1.91727 -0.00002 -0.00016 -0.00016 -0.00033 1.91694 A4 1.92053 -0.00001 0.00000 -0.00003 -0.00003 1.92051 A5 1.91441 0.00000 0.00007 0.00002 0.00010 1.91450 A6 1.96332 0.00003 0.00009 0.00022 0.00033 1.96365 A7 2.00600 -0.00001 0.00000 -0.00010 -0.00010 2.00589 A8 2.15373 0.00000 -0.00014 0.00013 0.00000 2.15373 A9 2.12334 0.00001 0.00014 -0.00002 0.00012 2.12345 A10 2.12308 0.00003 -0.00004 0.00018 0.00013 2.12321 A11 2.15428 -0.00004 -0.00003 -0.00024 -0.00026 2.15401 A12 2.00573 0.00001 0.00007 0.00006 0.00012 2.00585 A13 1.89579 0.00000 -0.00002 -0.00009 -0.00011 1.89568 A14 1.92058 -0.00002 0.00007 -0.00007 0.00000 1.92058 A15 1.96370 0.00003 0.00006 -0.00002 0.00004 1.96374 A16 1.84868 0.00001 -0.00006 0.00019 0.00013 1.84882 A17 1.91696 -0.00001 0.00010 -0.00010 0.00000 1.91696 A18 1.91452 -0.00001 -0.00015 0.00010 -0.00005 1.91447 A19 1.92149 0.00001 -0.00007 0.00003 -0.00004 1.92145 A20 1.91155 0.00001 0.00017 0.00011 0.00028 1.91184 A21 1.93529 -0.00002 -0.00026 0.00011 -0.00014 1.93515 A22 1.85625 -0.00001 -0.00009 -0.00014 -0.00023 1.85602 A23 1.92462 0.00001 0.00019 -0.00007 0.00012 1.92474 A24 1.91298 0.00000 0.00007 -0.00006 0.00001 1.91299 A25 1.93531 0.00000 0.00003 -0.00010 -0.00007 1.93524 A26 1.92163 0.00000 -0.00018 0.00000 -0.00018 1.92145 A27 1.91165 0.00000 0.00013 0.00006 0.00019 1.91184 A28 1.92483 -0.00001 -0.00001 -0.00012 -0.00013 1.92470 A29 1.91278 0.00002 0.00020 0.00006 0.00026 1.91304 A30 1.85596 0.00000 -0.00016 0.00010 -0.00007 1.85590 D1 1.27739 0.00002 0.00096 -0.00049 0.00047 1.27786 D2 -1.84775 0.00000 0.00090 -0.00094 -0.00004 -1.84779 D3 -0.73934 0.00002 0.00090 -0.00042 0.00048 -0.73887 D4 2.41870 0.00001 0.00084 -0.00088 -0.00003 2.41866 D5 -2.87953 0.00001 0.00074 -0.00059 0.00015 -2.87938 D6 0.27851 -0.00001 0.00068 -0.00104 -0.00037 0.27815 D7 -0.79336 0.00000 -0.00060 0.00096 0.00036 -0.79300 D8 -2.82852 0.00000 -0.00056 0.00105 0.00049 -2.82803 D9 1.34130 0.00000 -0.00059 0.00097 0.00038 1.34168 D10 1.23217 0.00000 -0.00053 0.00087 0.00033 1.23250 D11 -0.80299 0.00000 -0.00048 0.00095 0.00047 -0.80252 D12 -2.91635 0.00000 -0.00052 0.00088 0.00035 -2.91599 D13 -2.90739 0.00000 -0.00040 0.00100 0.00059 -2.90679 D14 1.34064 0.00000 -0.00036 0.00108 0.00073 1.34137 D15 -0.77272 0.00001 -0.00040 0.00101 0.00062 -0.77211 D16 3.13308 0.00002 -0.00007 0.00029 0.00022 3.13330 D17 -0.02485 0.00000 -0.00056 0.00005 -0.00051 -0.02536 D18 0.00901 0.00000 -0.00013 -0.00020 -0.00032 0.00869 D19 3.13427 -0.00001 -0.00062 -0.00043 -0.00105 3.13322 D20 -1.85003 0.00001 0.00009 0.00115 0.00124 -1.84878 D21 2.41671 0.00001 0.00013 0.00102 0.00115 2.41785 D22 0.27608 0.00001 0.00024 0.00095 0.00119 0.27727 D23 1.27623 0.00000 -0.00037 0.00093 0.00056 1.27679 D24 -0.74022 0.00000 -0.00033 0.00079 0.00046 -0.73976 D25 -2.88085 0.00000 -0.00022 0.00073 0.00050 -2.88034 D26 -0.77029 -0.00002 -0.00010 -0.00088 -0.00098 -0.77127 D27 -2.90533 -0.00001 0.00002 -0.00067 -0.00064 -2.90597 D28 1.34291 -0.00001 0.00025 -0.00082 -0.00057 1.34234 D29 1.34376 -0.00002 -0.00003 -0.00108 -0.00110 1.34266 D30 -0.79128 0.00000 0.00010 -0.00086 -0.00077 -0.79205 D31 -2.82622 0.00000 0.00032 -0.00102 -0.00070 -2.82692 D32 -2.91432 -0.00001 -0.00012 -0.00084 -0.00097 -2.91529 D33 1.23382 0.00001 0.00000 -0.00063 -0.00063 1.23319 D34 -0.80112 0.00001 0.00023 -0.00079 -0.00056 -0.80168 D35 1.03544 -0.00001 0.00009 -0.00013 -0.00004 1.03540 D36 -3.11457 -0.00001 -0.00013 -0.00027 -0.00040 -3.11497 D37 -1.07709 -0.00001 -0.00022 -0.00018 -0.00040 -1.07749 D38 -3.11490 0.00000 -0.00006 -0.00005 -0.00011 -3.11501 D39 -0.98173 0.00000 -0.00028 -0.00019 -0.00047 -0.98220 D40 1.05575 0.00000 -0.00037 -0.00011 -0.00047 1.05528 D41 -1.07709 -0.00001 -0.00001 -0.00030 -0.00031 -1.07740 D42 1.05609 -0.00001 -0.00023 -0.00044 -0.00067 1.05542 D43 3.09357 -0.00001 -0.00032 -0.00035 -0.00067 3.09289 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001911 0.001800 NO RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-1.304164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505827 0.015008 0.214456 2 1 0 1.919529 -0.072233 1.241257 3 1 0 2.380958 0.087410 -0.461064 4 6 0 0.687830 1.270722 0.132711 5 1 0 1.264701 2.193566 0.112475 6 6 0 -0.648812 1.277839 0.105014 7 1 0 -1.214148 2.206661 0.053056 8 6 0 -1.482463 0.030000 0.120774 9 1 0 -1.898613 -0.131133 -0.896091 10 1 0 -2.355875 0.165309 0.788838 11 6 0 0.690005 -1.242042 -0.127645 12 1 0 1.245504 -2.148383 0.172912 13 1 0 0.555083 -1.308774 -1.224422 14 6 0 -0.682083 -1.207065 0.558790 15 1 0 -1.248926 -2.126871 0.328530 16 1 0 -0.547536 -1.191076 1.657549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110441 0.000000 3 H 1.107892 1.770960 0.000000 4 C 1.500873 2.132953 2.149297 0.000000 5 H 2.194232 2.614726 2.451707 1.088499 0.000000 6 C 2.499838 3.116107 3.304099 1.336948 2.121354 7 H 3.496807 4.052791 4.204799 2.121285 2.479596 8 C 2.989796 3.583223 3.907410 2.499941 3.496855 9 H 3.583977 4.376065 4.307173 3.116620 4.053146 10 H 3.907077 4.305832 4.899583 3.304026 4.204744 11 C 1.537132 2.180384 2.176679 2.526217 3.491609 12 H 2.179393 2.430240 2.586494 3.464519 4.342411 13 H 2.174094 3.077389 2.421954 2.917744 3.815395 14 C 2.529621 2.919245 3.478216 2.863151 3.943787 15 H 3.491321 3.885063 4.324645 3.915738 5.003116 16 H 2.784503 2.740715 3.833944 3.148287 4.138509 6 7 8 9 10 6 C 0.000000 7 H 1.088584 0.000000 8 C 1.500775 2.194181 0.000000 9 H 2.132937 2.614317 1.110478 0.000000 10 H 2.149281 2.451945 1.107911 1.770863 0.000000 11 C 2.862929 3.943603 2.529708 2.919859 3.478213 12 H 3.915615 5.003065 3.491400 3.885555 4.324634 13 H 3.147591 4.137682 2.784504 2.741399 3.834034 14 C 2.526217 3.491760 1.537139 2.180426 2.176675 15 H 3.464411 4.342418 2.179402 2.429971 2.586756 16 H 2.918247 3.816201 2.174119 3.077331 2.421679 11 12 13 14 15 11 C 0.000000 12 H 1.104702 0.000000 13 H 1.107058 1.770357 0.000000 14 C 1.534614 2.179580 2.172733 0.000000 15 H 2.179557 2.499371 2.517020 1.104705 0.000000 16 H 2.172792 2.517057 3.087941 1.107082 1.770297 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 1.490511 0.053726 0.114585 2 1 0 1.858038 -0.070739 1.155024 3 1 0 2.394699 0.157344 -0.517183 4 6 0 0.667496 1.306834 0.043994 5 1 0 1.237641 2.233143 0.085431 6 6 0 -0.666544 1.307165 -0.044137 7 1 0 -1.236018 2.233964 -0.086053 8 6 0 -1.490520 0.054775 -0.114185 9 1 0 -1.859049 -0.069344 -1.154349 10 1 0 -2.394238 0.159005 0.518189 11 6 0 0.700589 -1.193921 -0.312234 12 1 0 1.248829 -2.107931 -0.021743 13 1 0 0.615884 -1.218968 -1.415763 14 6 0 -0.701346 -1.193586 0.311960 15 1 0 -1.250176 -2.107110 0.021044 16 1 0 -0.616720 -1.219322 1.415503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114351 4.5412631 2.5448192 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4422002844 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000028 -0.000284 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618505768426E-02 A.U. after 8 cycles NFock= 7 Conv=0.47D-08 -V/T= 0.9997 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 0.000007087 0.000031586 -0.000029611 2 1 0.000001587 -0.000001395 0.000014066 3 1 0.000000988 0.000006182 0.000007030 4 6 0.000024805 -0.000033784 0.000000855 5 1 0.000001063 -0.000002760 -0.000002707 6 6 -0.000023887 0.000079130 -0.000004070 7 1 0.000005915 -0.000029453 0.000007564 8 6 -0.000033454 -0.000018480 0.000013910 9 1 0.000014303 -0.000001071 -0.000006489 10 1 0.000008291 0.000011430 -0.000002916 11 6 -0.000017064 0.000002003 0.000000512 12 1 0.000001218 -0.000016882 0.000005353 13 1 0.000001900 -0.000001732 0.000002404 14 6 0.000007440 -0.000012376 0.000016797 15 1 -0.000003985 -0.000016534 -0.000007784 16 1 0.000003794 0.000004137 -0.000014913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079130 RMS 0.000018042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028563 RMS 0.000008255 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -1.44D-07 DEPred=-1.30D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.21D-03 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00130 0.00308 0.00824 0.01382 0.01619 Eigenvalues --- 0.02620 0.03317 0.04268 0.04549 0.04620 Eigenvalues --- 0.05181 0.05527 0.05843 0.07508 0.08105 Eigenvalues --- 0.08668 0.09194 0.09797 0.10250 0.11447 Eigenvalues --- 0.11823 0.15536 0.16196 0.17695 0.18450 Eigenvalues --- 0.20888 0.26731 0.28461 0.30321 0.30939 Eigenvalues --- 0.32459 0.32801 0.32927 0.33227 0.33991 Eigenvalues --- 0.34699 0.35330 0.36643 0.44275 0.48154 Eigenvalues --- 0.49067 0.70723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.16458836D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19900 -0.19901 -0.01558 0.01434 0.00126 Iteration 1 RMS(Cart)= 0.00022814 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09843 0.00001 0.00005 0.00003 0.00008 2.09851 R2 2.09361 0.00000 0.00000 -0.00001 -0.00001 2.09360 R3 2.83624 -0.00001 0.00000 -0.00003 -0.00003 2.83621 R4 2.90476 0.00002 -0.00003 0.00004 0.00001 2.90477 R5 2.05697 0.00000 -0.00002 0.00000 -0.00001 2.05695 R6 2.52647 0.00002 0.00000 0.00001 0.00002 2.52648 R7 2.05713 -0.00003 -0.00003 -0.00007 -0.00010 2.05702 R8 2.83605 0.00003 0.00005 0.00005 0.00009 2.83615 R9 2.09850 0.00000 0.00002 0.00000 0.00002 2.09852 R10 2.09365 -0.00001 -0.00003 -0.00002 -0.00005 2.09360 R11 2.90477 0.00002 -0.00002 0.00004 0.00002 2.90479 R12 2.08758 0.00002 0.00000 0.00004 0.00004 2.08762 R13 2.09204 0.00000 -0.00003 0.00000 -0.00003 2.09201 R14 2.90000 0.00000 -0.00001 0.00001 0.00000 2.90001 R15 2.08759 0.00002 0.00001 0.00003 0.00004 2.08763 R16 2.09208 -0.00001 -0.00003 -0.00002 -0.00005 2.09203 A1 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 A2 1.89562 0.00000 -0.00003 -0.00003 -0.00007 1.89555 A3 1.91694 0.00000 -0.00008 -0.00002 -0.00010 1.91684 A4 1.92051 0.00000 0.00003 -0.00003 0.00000 1.92051 A5 1.91450 0.00001 0.00004 0.00003 0.00007 1.91458 A6 1.96365 0.00000 0.00003 0.00005 0.00009 1.96373 A7 2.00589 -0.00001 0.00000 -0.00005 -0.00006 2.00584 A8 2.15373 0.00001 -0.00001 0.00007 0.00006 2.15379 A9 2.12345 0.00000 0.00001 -0.00002 0.00000 2.12345 A10 2.12321 0.00002 0.00004 0.00009 0.00012 2.12333 A11 2.15401 -0.00002 -0.00005 -0.00007 -0.00013 2.15389 A12 2.00585 0.00000 0.00002 -0.00001 0.00000 2.00585 A13 1.89568 0.00000 -0.00005 -0.00006 -0.00011 1.89557 A14 1.92058 -0.00001 0.00000 -0.00002 -0.00002 1.92056 A15 1.96374 0.00001 0.00003 -0.00003 0.00001 1.96374 A16 1.84882 0.00001 0.00004 0.00009 0.00012 1.84894 A17 1.91696 -0.00001 -0.00004 -0.00003 -0.00008 1.91688 A18 1.91447 0.00001 0.00002 0.00006 0.00008 1.91455 A19 1.92145 0.00001 0.00000 0.00001 0.00001 1.92146 A20 1.91184 0.00000 0.00008 -0.00002 0.00005 1.91189 A21 1.93515 0.00000 -0.00003 0.00004 0.00001 1.93516 A22 1.85602 0.00000 -0.00005 -0.00002 -0.00006 1.85596 A23 1.92474 -0.00001 0.00000 -0.00004 -0.00003 1.92470 A24 1.91299 0.00000 0.00000 0.00002 0.00002 1.91301 A25 1.93524 0.00000 -0.00001 -0.00002 -0.00003 1.93521 A26 1.92145 0.00001 -0.00003 0.00003 0.00000 1.92145 A27 1.91184 0.00000 0.00005 -0.00003 0.00002 1.91186 A28 1.92470 0.00000 -0.00004 0.00001 -0.00003 1.92467 A29 1.91304 0.00000 0.00004 -0.00004 0.00000 1.91305 A30 1.85590 0.00000 0.00000 0.00005 0.00004 1.85594 D1 1.27786 0.00000 0.00033 -0.00041 -0.00008 1.27778 D2 -1.84779 0.00000 0.00024 -0.00022 0.00001 -1.84778 D3 -0.73887 0.00001 0.00033 -0.00037 -0.00005 -0.73891 D4 2.41866 0.00001 0.00024 -0.00019 0.00005 2.41871 D5 -2.87938 0.00000 0.00022 -0.00042 -0.00020 -2.87958 D6 0.27815 0.00000 0.00013 -0.00024 -0.00010 0.27805 D7 -0.79300 0.00000 -0.00012 0.00030 0.00018 -0.79283 D8 -2.82803 0.00000 -0.00011 0.00032 0.00021 -2.82781 D9 1.34168 0.00000 -0.00014 0.00029 0.00015 1.34183 D10 1.23250 0.00000 -0.00014 0.00031 0.00017 1.23267 D11 -0.80252 0.00000 -0.00013 0.00033 0.00020 -0.80232 D12 -2.91599 0.00000 -0.00016 0.00030 0.00014 -2.91585 D13 -2.90679 0.00000 -0.00004 0.00032 0.00028 -2.90652 D14 1.34137 0.00000 -0.00003 0.00035 0.00031 1.34168 D15 -0.77211 0.00000 -0.00006 0.00031 0.00025 -0.77186 D16 3.13330 0.00000 -0.00003 -0.00025 -0.00027 3.13303 D17 -0.02536 0.00000 -0.00015 -0.00013 -0.00028 -0.02564 D18 0.00869 0.00000 -0.00012 -0.00005 -0.00017 0.00852 D19 3.13322 0.00000 -0.00025 0.00007 -0.00018 3.13304 D20 -1.84878 0.00000 0.00018 0.00049 0.00067 -1.84812 D21 2.41785 0.00001 0.00016 0.00043 0.00059 2.41845 D22 0.27727 0.00000 0.00011 0.00039 0.00050 0.27776 D23 1.27679 0.00001 0.00005 0.00060 0.00066 1.27745 D24 -0.73976 0.00001 0.00004 0.00055 0.00058 -0.73917 D25 -2.88034 0.00000 -0.00001 0.00050 0.00049 -2.87985 D26 -0.77127 0.00000 -0.00005 -0.00028 -0.00033 -0.77160 D27 -2.90597 0.00000 0.00004 -0.00031 -0.00027 -2.90624 D28 1.34234 0.00000 0.00003 -0.00037 -0.00034 1.34200 D29 1.34266 0.00000 -0.00012 -0.00040 -0.00052 1.34214 D30 -0.79205 0.00000 -0.00003 -0.00043 -0.00046 -0.79251 D31 -2.82692 -0.00001 -0.00004 -0.00049 -0.00053 -2.82745 D32 -2.91529 0.00000 -0.00008 -0.00028 -0.00037 -2.91565 D33 1.23319 0.00001 0.00000 -0.00031 -0.00031 1.23288 D34 -0.80168 0.00000 -0.00001 -0.00037 -0.00037 -0.80206 D35 1.03540 -0.00001 0.00000 -0.00006 -0.00006 1.03534 D36 -3.11497 0.00000 -0.00007 -0.00003 -0.00010 -3.11507 D37 -1.07749 0.00000 -0.00007 0.00001 -0.00006 -1.07756 D38 -3.11501 0.00000 -0.00001 -0.00005 -0.00006 -3.11507 D39 -0.98220 0.00000 -0.00009 -0.00001 -0.00010 -0.98230 D40 1.05528 0.00000 -0.00009 0.00003 -0.00006 1.05522 D41 -1.07740 0.00000 -0.00007 -0.00007 -0.00014 -1.07754 D42 1.05542 0.00000 -0.00015 -0.00004 -0.00018 1.05523 D43 3.09289 0.00000 -0.00015 0.00000 -0.00015 3.09275 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.883600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1104 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3369 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9417 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6111 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.8328 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0369 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.6929 -DE/DX = 0.0 ! ! A6 A(4,1,11) 112.5087 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9293 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.3994 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6649 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.651 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4157 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9267 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6144 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0411 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.5138 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9294 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.8335 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.6909 -DE/DX = 0.0 ! ! A19 A(1,11,12) 110.091 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.5403 -DE/DX = 0.0 ! ! A21 A(1,11,14) 110.8759 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3422 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2793 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6062 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8812 -DE/DX = 0.0 ! ! A26 A(8,14,15) 110.091 -DE/DX = 0.0 ! ! A27 A(8,14,16) 109.5404 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2773 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6094 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3351 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2162 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.8707 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3339 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5793 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -164.9764 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 15.9368 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -45.4358 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -162.0339 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 76.8728 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 70.6172 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -45.9809 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -167.0742 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -166.547 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 76.8549 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -44.2384 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5249 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4528 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4978 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.5201 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -105.9275 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 138.5329 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 15.8863 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 73.1547 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -42.3849 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -165.0315 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -44.1903 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -166.5001 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 76.9103 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 76.9288 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -45.3809 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -161.9705 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -167.0337 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 70.6566 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -45.933 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 59.3241 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -178.4747 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -61.7359 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -178.477 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -56.2758 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.463 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -61.7303 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4709 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 177.2097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505827 0.015008 0.214456 2 1 0 1.919529 -0.072233 1.241257 3 1 0 2.380958 0.087410 -0.461064 4 6 0 0.687830 1.270722 0.132711 5 1 0 1.264701 2.193566 0.112475 6 6 0 -0.648812 1.277839 0.105014 7 1 0 -1.214148 2.206661 0.053056 8 6 0 -1.482463 0.030000 0.120774 9 1 0 -1.898613 -0.131133 -0.896091 10 1 0 -2.355875 0.165309 0.788838 11 6 0 0.690005 -1.242042 -0.127645 12 1 0 1.245504 -2.148383 0.172912 13 1 0 0.555083 -1.308774 -1.224422 14 6 0 -0.682083 -1.207065 0.558790 15 1 0 -1.248926 -2.126871 0.328530 16 1 0 -0.547536 -1.191076 1.657549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110441 0.000000 3 H 1.107892 1.770960 0.000000 4 C 1.500873 2.132953 2.149297 0.000000 5 H 2.194232 2.614726 2.451707 1.088499 0.000000 6 C 2.499838 3.116107 3.304099 1.336948 2.121354 7 H 3.496807 4.052791 4.204799 2.121285 2.479596 8 C 2.989796 3.583223 3.907410 2.499941 3.496855 9 H 3.583977 4.376065 4.307173 3.116620 4.053146 10 H 3.907077 4.305832 4.899583 3.304026 4.204744 11 C 1.537132 2.180384 2.176679 2.526217 3.491609 12 H 2.179393 2.430240 2.586494 3.464519 4.342411 13 H 2.174094 3.077389 2.421954 2.917744 3.815395 14 C 2.529621 2.919245 3.478216 2.863151 3.943787 15 H 3.491321 3.885063 4.324645 3.915738 5.003116 16 H 2.784503 2.740715 3.833944 3.148287 4.138509 6 7 8 9 10 6 C 0.000000 7 H 1.088584 0.000000 8 C 1.500775 2.194181 0.000000 9 H 2.132937 2.614317 1.110478 0.000000 10 H 2.149281 2.451945 1.107911 1.770863 0.000000 11 C 2.862929 3.943603 2.529708 2.919859 3.478213 12 H 3.915615 5.003065 3.491400 3.885555 4.324634 13 H 3.147591 4.137682 2.784504 2.741399 3.834034 14 C 2.526217 3.491760 1.537139 2.180426 2.176675 15 H 3.464411 4.342418 2.179402 2.429971 2.586756 16 H 2.918247 3.816201 2.174119 3.077331 2.421679 11 12 13 14 15 11 C 0.000000 12 H 1.104702 0.000000 13 H 1.107058 1.770357 0.000000 14 C 1.534614 2.179580 2.172733 0.000000 15 H 2.179557 2.499371 2.517020 1.104705 0.000000 16 H 2.172792 2.517057 3.087941 1.107082 1.770297 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 1.490511 0.053726 0.114585 2 1 0 1.858038 -0.070739 1.155024 3 1 0 2.394699 0.157344 -0.517183 4 6 0 0.667496 1.306834 0.043994 5 1 0 1.237641 2.233143 0.085431 6 6 0 -0.666544 1.307165 -0.044137 7 1 0 -1.236018 2.233964 -0.086053 8 6 0 -1.490520 0.054775 -0.114185 9 1 0 -1.859049 -0.069344 -1.154349 10 1 0 -2.394238 0.159005 0.518189 11 6 0 0.700589 -1.193921 -0.312234 12 1 0 1.248829 -2.107931 -0.021743 13 1 0 0.615884 -1.218968 -1.415763 14 6 0 -0.701346 -1.193586 0.311960 15 1 0 -1.250176 -2.107110 0.021044 16 1 0 -0.616720 -1.219322 1.415503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114351 4.5412631 2.5448192 ********************************************************************** 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 -- -1.07420 -0.94994 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64366 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18257 0.20904 0.21339 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256194 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860942 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156656 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867968 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156625 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867979 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256195 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860947 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867456 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245259 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877965 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867548 0.000000 0.000000 0.000000 14 C 0.000000 4.245265 0.000000 0.000000 15 H 0.000000 0.000000 0.877970 0.000000 16 H 0.000000 0.000000 0.000000 0.867560 Mulliken charges: 1 1 C -0.256194 2 H 0.139058 3 H 0.132530 4 C -0.156656 5 H 0.132032 6 C -0.156625 7 H 0.132021 8 C -0.256195 9 H 0.139053 10 H 0.132544 11 C -0.245259 12 H 0.122035 13 H 0.132452 14 C -0.245265 15 H 0.122030 16 H 0.132440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015394 4 C -0.024625 6 C -0.024604 8 C 0.015402 11 C 0.009227 14 C 0.009205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.3717 Z= 0.0000 Tot= 0.3717 N-N= 1.464422002844D+02 E-N=-2.509592650718D+02 KE=-2.116777372872D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C6H10|MEA15|31-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.505827269,0.0150082777,0.214456495|H,1.9195292189,- 0.0722331578,1.2412572034|H,2.3809577737,0.0874098055,-0.4610642609|C, 0.687830102,1.2707220297,0.1327105279|H,1.2647014688,2.1935659094,0.11 24748278|C,-0.6488117304,1.2778392881,0.1050135919|H,-1.2141481673,2.2 066610666,0.0530561324|C,-1.4824628595,0.0300002974,0.1207742405|H,-1. 8986134822,-0.131132894,-0.896091417|H,-2.3558752734,0.1653085433,0.78 88383466|C,0.6900053157,-1.2420420574,-0.1276445906|H,1.2455037329,-2. 1483825096,0.1729118363|H,0.5550832925,-1.3087738797,-1.2244222064|C,- 0.6820828544,-1.2070652755,0.55878987|H,-1.2489255564,-2.1268708163,0. 3285297839|H,-0.5475361801,-1.1910760274,1.6575490891||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0061851|RMSD=4.746e-009|RMSF=1.804e-005|Dipo le=-0.0011192,-0.1461114,0.0056854|PG=C01 [X(C6H10)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 12 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:13:48 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.505827269,0.0150082777,0.214456495 H,0,1.9195292189,-0.0722331578,1.2412572034 H,0,2.3809577737,0.0874098055,-0.4610642609 C,0,0.687830102,1.2707220297,0.1327105279 H,0,1.2647014688,2.1935659094,0.1124748278 C,0,-0.6488117304,1.2778392881,0.1050135919 H,0,-1.2141481673,2.2066610666,0.0530561324 C,0,-1.4824628595,0.0300002974,0.1207742405 H,0,-1.8986134822,-0.131132894,-0.896091417 H,0,-2.3558752734,0.1653085433,0.7888383466 C,0,0.6900053157,-1.2420420574,-0.1276445906 H,0,1.2455037329,-2.1483825096,0.1729118363 H,0,0.5550832925,-1.3087738797,-1.2244222064 C,0,-0.6820828544,-1.2070652755,0.55878987 H,0,-1.2489255564,-2.1268708163,0.3285297839 H,0,-0.5475361801,-1.1910760274,1.6575490891 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1104 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1079 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3369 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5008 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1079 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.5371 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1071 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9417 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6111 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.8328 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0369 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.6929 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 112.5087 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9293 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.3994 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6649 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.651 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.4157 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.9267 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6144 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 110.0411 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 112.5138 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9294 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.8335 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.6909 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 110.091 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 109.5403 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 110.8759 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3422 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.2793 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6062 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.8812 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 110.091 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 109.5404 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.2773 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6094 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3351 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 73.2162 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -105.8707 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -42.3339 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 138.5793 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -164.9764 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 15.9368 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -45.4358 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -162.0339 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 76.8728 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 70.6172 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -45.9809 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -167.0742 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -166.547 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 76.8549 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -44.2384 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.5249 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -1.4528 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.4978 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.5201 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -105.9275 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 138.5329 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 15.8863 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 73.1547 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -42.3849 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -165.0315 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -44.1903 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -166.5001 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 76.9103 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 76.9288 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -45.3809 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -161.9705 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -167.0337 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 70.6566 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -45.933 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 59.3241 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -178.4747 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -61.7359 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -178.477 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -56.2758 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.463 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -61.7303 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.4709 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 177.2097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505827 0.015008 0.214456 2 1 0 1.919529 -0.072233 1.241257 3 1 0 2.380958 0.087410 -0.461064 4 6 0 0.687830 1.270722 0.132711 5 1 0 1.264701 2.193566 0.112475 6 6 0 -0.648812 1.277839 0.105014 7 1 0 -1.214148 2.206661 0.053056 8 6 0 -1.482463 0.030000 0.120774 9 1 0 -1.898613 -0.131133 -0.896091 10 1 0 -2.355875 0.165309 0.788838 11 6 0 0.690005 -1.242042 -0.127645 12 1 0 1.245504 -2.148383 0.172912 13 1 0 0.555083 -1.308774 -1.224422 14 6 0 -0.682083 -1.207065 0.558790 15 1 0 -1.248926 -2.126871 0.328530 16 1 0 -0.547536 -1.191076 1.657549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110441 0.000000 3 H 1.107892 1.770960 0.000000 4 C 1.500873 2.132953 2.149297 0.000000 5 H 2.194232 2.614726 2.451707 1.088499 0.000000 6 C 2.499838 3.116107 3.304099 1.336948 2.121354 7 H 3.496807 4.052791 4.204799 2.121285 2.479596 8 C 2.989796 3.583223 3.907410 2.499941 3.496855 9 H 3.583977 4.376065 4.307173 3.116620 4.053146 10 H 3.907077 4.305832 4.899583 3.304026 4.204744 11 C 1.537132 2.180384 2.176679 2.526217 3.491609 12 H 2.179393 2.430240 2.586494 3.464519 4.342411 13 H 2.174094 3.077389 2.421954 2.917744 3.815395 14 C 2.529621 2.919245 3.478216 2.863151 3.943787 15 H 3.491321 3.885063 4.324645 3.915738 5.003116 16 H 2.784503 2.740715 3.833944 3.148287 4.138509 6 7 8 9 10 6 C 0.000000 7 H 1.088584 0.000000 8 C 1.500775 2.194181 0.000000 9 H 2.132937 2.614317 1.110478 0.000000 10 H 2.149281 2.451945 1.107911 1.770863 0.000000 11 C 2.862929 3.943603 2.529708 2.919859 3.478213 12 H 3.915615 5.003065 3.491400 3.885555 4.324634 13 H 3.147591 4.137682 2.784504 2.741399 3.834034 14 C 2.526217 3.491760 1.537139 2.180426 2.176675 15 H 3.464411 4.342418 2.179402 2.429971 2.586756 16 H 2.918247 3.816201 2.174119 3.077331 2.421679 11 12 13 14 15 11 C 0.000000 12 H 1.104702 0.000000 13 H 1.107058 1.770357 0.000000 14 C 1.534614 2.179580 2.172733 0.000000 15 H 2.179557 2.499371 2.517020 1.104705 0.000000 16 H 2.172792 2.517057 3.087941 1.107082 1.770297 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 1.490511 0.053726 0.114585 2 1 0 1.858038 -0.070739 1.155024 3 1 0 2.394699 0.157344 -0.517183 4 6 0 0.667496 1.306834 0.043994 5 1 0 1.237641 2.233143 0.085431 6 6 0 -0.666544 1.307165 -0.044137 7 1 0 -1.236018 2.233964 -0.086053 8 6 0 -1.490520 0.054775 -0.114185 9 1 0 -1.859049 -0.069344 -1.154349 10 1 0 -2.394238 0.159005 0.518189 11 6 0 0.700589 -1.193921 -0.312234 12 1 0 1.248829 -2.107931 -0.021743 13 1 0 0.615884 -1.218968 -1.415763 14 6 0 -0.701346 -1.193586 0.311960 15 1 0 -1.250176 -2.107110 0.021044 16 1 0 -0.616720 -1.219322 1.415503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114351 4.5412631 2.5448192 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4422002844 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\PRODUCTOPTfreq.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618505768406E-02 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07420 -0.94994 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64366 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18257 0.20904 0.21339 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256194 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860942 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156656 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867968 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156625 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867979 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256195 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860947 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867456 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245259 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877965 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867548 0.000000 0.000000 0.000000 14 C 0.000000 4.245265 0.000000 0.000000 15 H 0.000000 0.000000 0.877970 0.000000 16 H 0.000000 0.000000 0.000000 0.867560 Mulliken charges: 1 1 C -0.256194 2 H 0.139058 3 H 0.132530 4 C -0.156656 5 H 0.132032 6 C -0.156625 7 H 0.132021 8 C -0.256195 9 H 0.139053 10 H 0.132544 11 C -0.245259 12 H 0.122035 13 H 0.132452 14 C -0.245265 15 H 0.122030 16 H 0.132440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015394 4 C -0.024625 6 C -0.024604 8 C 0.015402 11 C 0.009227 14 C 0.009205 APT charges: 1 1 C -0.292124 2 H 0.132883 3 H 0.134508 4 C -0.129161 5 H 0.139672 6 C -0.129043 7 H 0.139634 8 C -0.292195 9 H 0.132893 10 H 0.134531 11 C -0.217292 12 H 0.113937 13 H 0.117549 14 C -0.217284 15 H 0.113928 16 H 0.117536 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024733 4 C 0.010511 6 C 0.010591 8 C -0.024770 11 C 0.014194 14 C 0.014180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.3717 Z= 0.0000 Tot= 0.3717 N-N= 1.464422002844D+02 E-N=-2.509592650716D+02 KE=-2.116777372899D+01 Exact polarizability: 59.570 -0.005 39.687 2.195 -0.003 28.853 Approx polarizability: 42.264 -0.004 26.398 1.785 -0.002 20.191 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 --- -3.7314 -3.3938 -2.3150 0.0085 0.0181 0.1277 Low frequencies --- 119.3016 243.5769 343.3175 Diagonal vibrational polarizability: 3.6272066 1.9679979 6.5546450 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 -- 119.3015 243.5769 343.3175 Red. masses -- 1.7421 1.7372 1.8426 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8576 0.2429 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 2 1 -0.30 -0.02 0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 3 1 0.15 -0.05 0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 4 6 0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 5 1 0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 6 6 0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 7 1 0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 8 6 -0.02 0.01 0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 9 1 -0.30 0.02 0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.17 10 1 0.15 0.05 0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 11 6 0.01 0.04 -0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 12 1 0.01 0.00 -0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 13 1 0.02 0.21 -0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 14 6 0.01 -0.04 -0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 15 1 0.01 0.00 -0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 16 1 0.02 -0.21 -0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 4 5 6 A A A Frequencies -- 469.4616 480.1052 672.2423 Red. masses -- 2.7736 4.2422 1.7015 Frc consts -- 0.3602 0.5761 0.4530 IR Inten -- 7.2776 0.2502 43.4512 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 2 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 3 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 4 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 5 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 6 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 7 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 8 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 9 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 10 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 11 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 12 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 13 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.02 14 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 15 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 16 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 7 8 9 A A A Frequencies -- 764.0201 806.1708 918.5129 Red. masses -- 1.3109 1.3468 2.3140 Frc consts -- 0.4508 0.5157 1.1502 IR Inten -- 31.3434 6.5431 18.4900 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 2 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 3 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 0.23 0.03 0.17 4 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 5 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 6 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 7 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 8 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 9 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.06 0.03 10 1 0.13 0.08 0.11 0.25 -0.03 0.27 0.23 -0.03 0.17 11 6 0.01 0.01 0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 12 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 13 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 14 6 0.01 -0.01 0.05 0.01 -0.04 -0.06 -0.09 -0.13 -0.04 15 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 16 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 10 11 12 A A A Frequencies -- 929.2246 942.4802 960.7835 Red. masses -- 1.6653 1.5033 1.9402 Frc consts -- 0.8472 0.7868 1.0552 IR Inten -- 5.9360 4.4410 0.6186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 2 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 3 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.15 0.23 0.14 4 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 5 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 6 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 7 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 8 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 9 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 10 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.16 0.23 -0.14 11 6 -0.06 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 12 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 13 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 14 6 0.07 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 15 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 16 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 13 14 15 A A A Frequencies -- 995.0895 1027.9328 1071.6944 Red. masses -- 1.9158 2.1215 2.0040 Frc consts -- 1.1177 1.3208 1.3561 IR Inten -- 15.8008 9.1569 0.9064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 2 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 3 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 4 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 5 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 6 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 7 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 8 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 9 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 10 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 11 6 0.05 0.10 0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 12 1 0.41 0.30 0.05 -0.35 -0.17 0.09 0.01 0.04 0.13 13 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 14 6 0.05 -0.10 0.02 0.06 0.01 -0.03 -0.02 -0.02 0.12 15 1 0.41 -0.30 0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 16 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 16 17 18 A A A Frequencies -- 1108.9077 1122.2609 1156.1747 Red. masses -- 1.1195 1.2308 1.1446 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2288 1.7879 0.9652 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.04 0.03 0.05 0.03 -0.05 0.03 2 1 0.08 -0.46 -0.05 0.09 0.17 0.04 0.10 0.05 0.01 3 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 0.01 -0.48 -0.07 4 6 0.00 0.02 -0.05 0.01 0.00 0.01 -0.03 0.03 0.01 5 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 -0.23 0.14 -0.02 6 6 0.00 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 -0.03 0.01 7 1 -0.09 -0.06 0.11 0.14 0.10 0.01 -0.23 -0.14 -0.02 8 6 0.02 0.01 0.04 -0.04 0.03 -0.05 0.03 0.05 0.03 9 1 0.08 0.46 -0.05 -0.09 0.17 -0.04 0.10 -0.05 0.01 10 1 -0.03 -0.35 0.02 -0.02 -0.37 0.04 0.01 0.48 -0.07 11 6 -0.01 -0.01 0.00 -0.07 -0.02 -0.02 0.00 0.01 -0.03 12 1 0.13 0.07 -0.01 0.32 0.22 0.03 0.28 0.16 -0.02 13 1 -0.26 -0.18 0.02 -0.27 -0.24 0.01 -0.17 -0.19 -0.01 14 6 -0.01 0.01 0.00 0.07 -0.02 0.02 0.00 -0.01 -0.03 15 1 0.13 -0.07 -0.01 -0.32 0.22 -0.03 0.28 -0.16 -0.02 16 1 -0.26 0.18 0.02 0.27 -0.24 -0.01 -0.17 0.19 -0.01 19 20 21 A A A Frequencies -- 1168.7769 1184.4840 1193.3160 Red. masses -- 1.2399 1.4380 1.3885 Frc consts -- 0.9979 1.1887 1.1650 IR Inten -- 0.1127 1.4547 0.1905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 2 1 0.02 -0.27 -0.05 0.07 0.49 0.04 0.04 0.46 0.08 3 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 4 6 0.01 0.02 -0.01 0.00 0.00 0.02 0.02 -0.04 0.01 5 1 0.34 -0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 6 6 -0.01 0.02 0.01 0.00 0.00 -0.02 0.02 0.04 0.01 7 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 8 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 9 1 -0.02 -0.27 0.05 -0.07 0.49 -0.04 0.04 -0.46 0.08 10 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 11 6 0.05 0.04 0.05 0.08 0.01 -0.11 -0.03 -0.06 -0.06 12 1 0.42 0.23 -0.07 0.04 0.04 0.04 0.07 0.02 -0.04 13 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 14 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 15 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 0.07 -0.02 -0.04 16 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 22 23 24 A A A Frequencies -- 1226.0403 1268.1671 1269.7294 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9944 58.7043 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 2 1 -0.03 0.23 0.06 0.45 0.03 -0.18 0.46 0.04 -0.18 3 1 -0.01 0.31 0.03 0.26 -0.04 0.41 0.25 -0.04 0.41 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.23 -0.15 0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.23 -0.15 -0.01 0.03 0.01 0.00 0.06 0.03 0.00 8 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 9 1 0.03 0.23 -0.06 0.46 -0.03 -0.18 -0.45 0.04 0.18 10 1 0.01 0.31 -0.03 0.26 0.04 0.42 -0.25 -0.04 -0.40 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.18 -0.10 0.02 -0.01 -0.03 -0.08 -0.07 -0.03 0.07 13 1 -0.43 -0.20 0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 14 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.18 -0.10 -0.02 -0.01 0.03 -0.08 0.07 -0.03 -0.07 16 1 0.43 -0.20 -0.06 0.01 0.06 0.00 0.11 0.03 0.00 25 26 27 A A A Frequencies -- 1283.5794 1288.9980 1293.2632 Red. masses -- 2.0725 1.1009 1.2386 Frc consts -- 2.0118 1.0777 1.2205 IR Inten -- 0.0444 19.3861 8.7818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 2 1 -0.07 0.04 0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 3 1 -0.10 -0.09 -0.12 -0.04 -0.02 -0.07 -0.03 0.10 -0.04 4 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.38 0.26 -0.03 -0.02 0.02 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 7 1 0.38 0.26 0.03 0.02 0.02 0.00 0.01 0.00 0.00 8 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 9 1 0.07 0.04 -0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 10 1 0.10 -0.09 0.12 0.04 -0.02 0.07 -0.03 -0.10 -0.04 11 6 0.17 0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 12 1 -0.09 -0.10 -0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 13 1 -0.33 -0.25 0.05 -0.27 0.41 -0.01 0.17 -0.48 0.02 14 6 -0.17 0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 15 1 0.09 -0.10 0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 16 1 0.33 -0.25 -0.05 0.27 0.41 0.01 0.17 0.48 0.02 28 29 30 A A A Frequencies -- 1308.1951 1323.8507 1344.8647 Red. masses -- 1.8265 1.2996 1.7432 Frc consts -- 1.8417 1.3420 1.8576 IR Inten -- 11.6258 4.0058 25.1726 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 2 1 -0.05 -0.26 -0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 3 1 0.01 -0.21 -0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 4 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 5 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.20 -0.16 0.02 6 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 7 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 8 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 9 1 -0.05 0.26 -0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 10 1 0.01 0.21 -0.05 0.00 -0.32 0.06 0.03 -0.39 0.09 11 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 12 1 0.28 0.04 -0.34 0.27 0.15 -0.04 -0.24 -0.19 -0.06 13 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 14 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 15 1 0.28 -0.04 -0.34 0.27 -0.15 -0.04 0.24 -0.19 0.06 16 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 31 32 33 A A A Frequencies -- 1354.3969 1801.1918 2663.6811 Red. masses -- 2.0050 9.2589 1.0776 Frc consts -- 2.1669 17.6982 4.5048 IR Inten -- 1.0821 0.6457 1.3155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 2 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.36 3 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.28 -0.03 0.17 4 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 5 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 6 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 7 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 8 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 9 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.16 -0.05 -0.39 10 1 -0.05 0.13 -0.05 0.03 0.19 0.06 0.30 -0.03 -0.18 11 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 12 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 13 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 14 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 15 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.24 0.06 16 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 34 35 36 A A A Frequencies -- 2665.6068 2678.0293 2686.5865 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5900 4.6342 IR Inten -- 26.5229 10.3391 77.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 2 1 0.18 -0.06 0.45 -0.12 0.04 -0.29 0.08 -0.02 0.17 3 1 -0.36 -0.03 0.22 0.28 0.03 -0.17 -0.21 -0.02 0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 8 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 9 1 0.18 0.06 0.43 0.12 0.04 0.29 0.08 0.02 0.17 10 1 -0.34 0.03 0.21 -0.28 0.03 0.18 -0.20 0.02 0.13 11 6 0.01 -0.01 0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 12 1 -0.11 0.18 -0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 13 1 -0.01 -0.01 -0.24 -0.02 -0.03 -0.39 0.02 0.03 0.39 14 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 15 1 -0.10 -0.16 -0.04 0.18 0.30 0.08 0.25 0.41 0.11 16 1 -0.01 0.01 -0.22 0.02 -0.03 0.40 0.02 -0.03 0.39 37 38 39 A A A Frequencies -- 2738.6632 2740.1003 2743.7684 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6288 4.6406 4.6337 IR Inten -- 57.4012 2.5519 25.3928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 2 1 0.15 -0.06 0.43 0.15 -0.06 0.45 0.01 0.00 0.04 3 1 0.41 0.05 -0.29 0.42 0.05 -0.30 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 0.01 0.02 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.04 0.06 0.00 0.06 -0.09 0.00 -0.01 0.02 0.00 8 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 9 1 0.15 0.06 0.45 -0.15 -0.06 -0.44 -0.01 0.00 -0.04 10 1 0.42 -0.05 -0.30 -0.40 0.05 0.29 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.02 12 1 0.05 -0.09 0.03 0.02 -0.04 0.01 -0.26 0.44 -0.15 13 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 0.46 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.02 15 1 0.05 0.09 0.03 -0.02 -0.03 -0.01 0.27 0.44 0.15 16 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 40 41 42 A A A Frequencies -- 2745.7048 2747.7484 2759.4670 Red. masses -- 1.0665 1.0549 1.0771 Frc consts -- 4.7374 4.6926 4.8322 IR Inten -- 83.9905 25.1647 48.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 2 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 3 1 -0.04 0.00 0.03 -0.04 0.00 0.04 0.08 0.01 -0.05 4 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 5 1 -0.36 -0.57 -0.03 -0.10 -0.16 -0.01 0.37 0.59 0.03 6 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 -0.36 0.58 -0.03 -0.10 0.16 -0.01 -0.37 0.58 -0.03 8 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 9 1 0.00 0.00 -0.01 -0.04 -0.01 -0.10 -0.02 -0.01 -0.06 10 1 -0.05 0.00 0.03 -0.04 0.00 0.04 -0.08 0.01 0.05 11 6 0.00 -0.01 -0.01 -0.02 0.03 0.03 0.00 0.00 0.00 12 1 -0.06 0.10 -0.04 0.21 -0.36 0.12 0.01 -0.02 0.01 13 1 0.01 0.00 0.15 -0.04 -0.01 -0.51 0.00 0.00 -0.02 14 6 0.01 0.01 -0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 15 1 -0.06 -0.11 -0.04 0.21 0.35 0.12 -0.01 -0.02 -0.01 16 1 0.01 0.00 0.15 -0.04 0.01 -0.51 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.05552 397.40952 709.18248 X 1.00000 -0.00018 0.00246 Y 0.00018 1.00000 -0.00001 Z -0.00246 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21795 0.12213 Rotational constants (GHZ): 4.71144 4.54126 2.54482 Zero-point vibrational energy 356543.8 (Joules/Mol) 85.21601 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.65 350.45 493.96 675.45 690.76 (Kelvin) 967.21 1099.25 1159.90 1321.53 1336.95 1356.02 1382.35 1431.71 1478.96 1541.93 1595.47 1614.68 1663.48 1681.61 1704.21 1716.91 1764.00 1824.61 1826.86 1846.78 1854.58 1860.71 1882.20 1904.72 1934.96 1948.67 2591.51 3832.44 3835.21 3853.08 3865.39 3940.32 3942.39 3947.67 3950.45 3953.39 3970.25 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.631 Vibration 1 0.609 1.933 3.112 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724812D-49 -49.139774 -113.148512 Total V=0 0.210824D+14 13.323920 30.679459 Vib (Bot) 0.210840D-61 -61.676047 -142.014347 Vib (Bot) 1 0.171323D+01 0.233815 0.538378 Vib (Bot) 2 0.803686D+00 -0.094914 -0.218547 Vib (Bot) 3 0.539717D+00 -0.267834 -0.616710 Vib (Bot) 4 0.359456D+00 -0.444354 -1.023164 Vib (Bot) 5 0.348323D+00 -0.458018 -1.054626 Vib (V=0) 0.613263D+01 0.787647 1.813624 Vib (V=0) 1 0.228470D+01 0.358829 0.826234 Vib (V=0) 2 0.144653D+01 0.160326 0.369165 Vib (V=0) 3 0.123573D+01 0.091923 0.211660 Vib (V=0) 4 0.111580D+01 0.047586 0.109571 Vib (V=0) 5 0.110937D+01 0.045075 0.103790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117618D+06 5.070475 11.675201 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007086 0.000031586 -0.000029611 2 1 0.000001587 -0.000001395 0.000014066 3 1 0.000000988 0.000006182 0.000007030 4 6 0.000024805 -0.000033784 0.000000856 5 1 0.000001063 -0.000002760 -0.000002706 6 6 -0.000023888 0.000079130 -0.000004071 7 1 0.000005915 -0.000029453 0.000007564 8 6 -0.000033454 -0.000018479 0.000013908 9 1 0.000014303 -0.000001071 -0.000006489 10 1 0.000008291 0.000011430 -0.000002916 11 6 -0.000017064 0.000002003 0.000000512 12 1 0.000001218 -0.000016882 0.000005353 13 1 0.000001900 -0.000001732 0.000002404 14 6 0.000007440 -0.000012376 0.000016797 15 1 -0.000003985 -0.000016534 -0.000007784 16 1 0.000003794 0.000004137 -0.000014913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079130 RMS 0.000018042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028563 RMS 0.000008255 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03285 0.03378 Eigenvalues --- 0.03420 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07625 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10804 0.10837 0.14155 0.15161 Eigenvalues --- 0.15895 0.24480 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25957 0.27119 0.27346 Eigenvalues --- 0.27976 0.32130 0.36334 0.36528 0.38200 Eigenvalues --- 0.43749 0.71702 Angle between quadratic step and forces= 75.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032085 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09843 0.00001 0.00000 0.00008 0.00008 2.09851 R2 2.09361 0.00000 0.00000 -0.00003 -0.00003 2.09358 R3 2.83624 -0.00001 0.00000 -0.00006 -0.00006 2.83618 R4 2.90476 0.00002 0.00000 0.00005 0.00005 2.90481 R5 2.05697 0.00000 0.00000 0.00001 0.00001 2.05698 R6 2.52647 0.00002 0.00000 0.00003 0.00003 2.52649 R7 2.05713 -0.00003 0.00000 -0.00014 -0.00014 2.05698 R8 2.83605 0.00003 0.00000 0.00012 0.00012 2.83618 R9 2.09850 0.00000 0.00000 0.00001 0.00001 2.09851 R10 2.09365 -0.00001 0.00000 -0.00007 -0.00007 2.09358 R11 2.90477 0.00002 0.00000 0.00003 0.00003 2.90481 R12 2.08758 0.00002 0.00000 0.00007 0.00007 2.08765 R13 2.09204 0.00000 0.00000 -0.00002 -0.00002 2.09202 R14 2.90000 0.00000 0.00000 0.00000 0.00000 2.90000 R15 2.08759 0.00002 0.00000 0.00006 0.00006 2.08765 R16 2.09208 -0.00001 0.00000 -0.00006 -0.00006 2.09202 A1 1.84903 0.00000 0.00000 -0.00002 -0.00002 1.84901 A2 1.89562 0.00000 0.00000 -0.00009 -0.00009 1.89553 A3 1.91694 0.00000 0.00000 -0.00010 -0.00010 1.91684 A4 1.92051 0.00000 0.00000 0.00003 0.00003 1.92053 A5 1.91450 0.00001 0.00000 0.00010 0.00010 1.91460 A6 1.96365 0.00000 0.00000 0.00009 0.00009 1.96373 A7 2.00589 -0.00001 0.00000 -0.00007 -0.00007 2.00583 A8 2.15373 0.00001 0.00000 0.00012 0.00012 2.15385 A9 2.12345 0.00000 0.00000 -0.00005 -0.00005 2.12340 A10 2.12321 0.00002 0.00000 0.00019 0.00019 2.12340 A11 2.15401 -0.00002 0.00000 -0.00016 -0.00016 2.15385 A12 2.00585 0.00000 0.00000 -0.00002 -0.00002 2.00583 A13 1.89568 0.00000 0.00000 -0.00015 -0.00015 1.89553 A14 1.92058 -0.00001 0.00000 -0.00005 -0.00005 1.92053 A15 1.96374 0.00001 0.00000 0.00000 0.00000 1.96373 A16 1.84882 0.00001 0.00000 0.00019 0.00019 1.84901 A17 1.91696 -0.00001 0.00000 -0.00011 -0.00011 1.91684 A18 1.91447 0.00001 0.00000 0.00013 0.00013 1.91460 A19 1.92145 0.00001 0.00000 0.00003 0.00003 1.92148 A20 1.91184 0.00000 0.00000 -0.00001 -0.00001 1.91183 A21 1.93515 0.00000 0.00000 0.00006 0.00006 1.93521 A22 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A23 1.92474 -0.00001 0.00000 -0.00009 -0.00009 1.92465 A24 1.91299 0.00000 0.00000 0.00003 0.00003 1.91302 A25 1.93524 0.00000 0.00000 -0.00003 -0.00003 1.93521 A26 1.92145 0.00001 0.00000 0.00003 0.00003 1.92148 A27 1.91184 0.00000 0.00000 -0.00001 -0.00001 1.91183 A28 1.92470 0.00000 0.00000 -0.00005 -0.00005 1.92465 A29 1.91304 0.00000 0.00000 -0.00003 -0.00003 1.91302 A30 1.85590 0.00000 0.00000 0.00010 0.00010 1.85599 D1 1.27786 0.00000 0.00000 -0.00018 -0.00018 1.27768 D2 -1.84779 0.00000 0.00000 -0.00008 -0.00008 -1.84788 D3 -0.73887 0.00001 0.00000 -0.00011 -0.00011 -0.73898 D4 2.41866 0.00001 0.00000 -0.00002 -0.00002 2.41865 D5 -2.87938 0.00000 0.00000 -0.00032 -0.00032 -2.87970 D6 0.27815 0.00000 0.00000 -0.00022 -0.00022 0.27793 D7 -0.79300 0.00000 0.00000 0.00035 0.00035 -0.79266 D8 -2.82803 0.00000 0.00000 0.00037 0.00037 -2.82766 D9 1.34168 0.00000 0.00000 0.00030 0.00030 1.34198 D10 1.23250 0.00000 0.00000 0.00032 0.00032 1.23282 D11 -0.80252 0.00000 0.00000 0.00034 0.00034 -0.80218 D12 -2.91599 0.00000 0.00000 0.00026 0.00026 -2.91573 D13 -2.90679 0.00000 0.00000 0.00048 0.00048 -2.90631 D14 1.34137 0.00000 0.00000 0.00050 0.00050 1.34187 D15 -0.77211 0.00000 0.00000 0.00043 0.00043 -0.77168 D16 3.13330 0.00000 0.00000 -0.00033 -0.00033 3.13297 D17 -0.02536 0.00000 0.00000 -0.00035 -0.00035 -0.02570 D18 0.00869 0.00000 0.00000 -0.00022 -0.00022 0.00846 D19 3.13322 0.00000 0.00000 -0.00024 -0.00024 3.13297 D20 -1.84878 0.00000 0.00000 0.00091 0.00091 -1.84788 D21 2.41785 0.00001 0.00000 0.00079 0.00079 2.41865 D22 0.27727 0.00000 0.00000 0.00066 0.00066 0.27793 D23 1.27679 0.00001 0.00000 0.00089 0.00089 1.27768 D24 -0.73976 0.00001 0.00000 0.00078 0.00078 -0.73898 D25 -2.88034 0.00000 0.00000 0.00064 0.00064 -2.87970 D26 -0.77127 0.00000 0.00000 -0.00041 -0.00041 -0.77168 D27 -2.90597 0.00000 0.00000 -0.00034 -0.00034 -2.90631 D28 1.34234 0.00000 0.00000 -0.00047 -0.00047 1.34187 D29 1.34266 0.00000 0.00000 -0.00068 -0.00068 1.34198 D30 -0.79205 0.00000 0.00000 -0.00061 -0.00061 -0.79266 D31 -2.82692 -0.00001 0.00000 -0.00074 -0.00074 -2.82766 D32 -2.91529 0.00000 0.00000 -0.00044 -0.00044 -2.91573 D33 1.23319 0.00001 0.00000 -0.00037 -0.00037 1.23282 D34 -0.80168 0.00000 0.00000 -0.00050 -0.00050 -0.80218 D35 1.03540 -0.00001 0.00000 -0.00014 -0.00014 1.03526 D36 -3.11497 0.00000 0.00000 -0.00016 -0.00016 -3.11513 D37 -1.07749 0.00000 0.00000 -0.00009 -0.00009 -1.07759 D38 -3.11501 0.00000 0.00000 -0.00012 -0.00012 -3.11513 D39 -0.98220 0.00000 0.00000 -0.00015 -0.00015 -0.98234 D40 1.05528 0.00000 0.00000 -0.00008 -0.00008 1.05520 D41 -1.07740 0.00000 0.00000 -0.00019 -0.00019 -1.07759 D42 1.05542 0.00000 0.00000 -0.00021 -0.00021 1.05520 D43 3.09289 0.00000 0.00000 -0.00014 -0.00014 3.09275 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001504 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-2.804759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1104 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3369 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9417 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6111 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.8328 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0369 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.6929 -DE/DX = 0.0 ! ! A6 A(4,1,11) 112.5087 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9293 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.3994 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6649 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.651 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4157 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9267 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6144 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0411 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.5138 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9294 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.8335 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.6909 -DE/DX = 0.0 ! ! A19 A(1,11,12) 110.091 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.5403 -DE/DX = 0.0 ! ! A21 A(1,11,14) 110.8759 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3422 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2793 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6062 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8812 -DE/DX = 0.0 ! ! A26 A(8,14,15) 110.091 -DE/DX = 0.0 ! ! A27 A(8,14,16) 109.5404 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2773 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6094 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3351 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2162 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.8707 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3339 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5793 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -164.9764 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 15.9368 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -45.4358 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -162.0339 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 76.8728 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 70.6172 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -45.9809 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -167.0742 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -166.547 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 76.8549 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -44.2384 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5249 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4528 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4978 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.5201 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -105.9275 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 138.5329 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 15.8863 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 73.1547 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -42.3849 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -165.0315 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -44.1903 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -166.5001 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 76.9103 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 76.9288 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -45.3809 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -161.9705 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -167.0337 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 70.6566 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -45.933 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 59.3241 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -178.4747 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -61.7359 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -178.477 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -56.2758 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.463 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -61.7303 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4709 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 177.2097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C6H10|MEA15|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.505827269,0.0150082777,0.214456495|H,1.9195292 189,-0.0722331578,1.2412572034|H,2.3809577737,0.0874098055,-0.46106426 09|C,0.687830102,1.2707220297,0.1327105279|H,1.2647014688,2.1935659094 ,0.1124748278|C,-0.6488117304,1.2778392881,0.1050135919|H,-1.214148167 3,2.2066610666,0.0530561324|C,-1.4824628595,0.0300002974,0.1207742405| H,-1.8986134822,-0.131132894,-0.896091417|H,-2.3558752734,0.1653085433 ,0.7888383466|C,0.6900053157,-1.2420420574,-0.1276445906|H,1.245503732 9,-2.1483825096,0.1729118363|H,0.5550832925,-1.3087738797,-1.224422206 4|C,-0.6820828544,-1.2070652755,0.55878987|H,-1.2489255564,-2.12687081 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ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:14:29 2017.