Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7572. 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 11-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Cyclohexene opt+freq PM6.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; ------------------------------ Cyclohexene chair PM6 opt+freq ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57173 0.97939 -1.50107 C -0.05662 0.97939 -1.50107 C 0.49531 2.39047 -1.50107 C -0.05435 3.19501 -0.34041 C -1.56948 3.19567 -0.3409 C -2.12228 1.78505 -0.3422 H 1.61391 2.35648 -1.43836 H 0.31593 0.43376 -0.59451 H 0.31867 0.42953 -2.40298 H -1.94442 1.41242 -2.46646 H -1.94732 -0.07483 -1.43757 H 0.31818 2.76016 0.6242 H 0.32167 4.24914 -0.40241 H -1.9448 3.7451 0.56121 H -1.94133 3.74227 -1.24723 H -1.85627 1.27933 0.62312 H -3.24083 1.82011 -0.40714 H 0.22669 2.8961 -2.46562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,18) 1.1217 estimate D2E/DX2 ! ! R11 R(4,5) 1.5151 estimate D2E/DX2 ! ! R12 R(4,12) 1.1218 estimate D2E/DX2 ! ! R13 R(4,13) 1.1209 estimate D2E/DX2 ! ! R14 R(5,6) 1.5151 estimate D2E/DX2 ! ! R15 R(5,14) 1.121 estimate D2E/DX2 ! ! R16 R(5,15) 1.1218 estimate D2E/DX2 ! ! R17 R(6,16) 1.1218 estimate D2E/DX2 ! ! R18 R(6,17) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.5749 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.4252 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.4158 estimate D2E/DX2 ! ! A18 A(7,3,18) 107.5042 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4111 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.5868 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4233 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.5746 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.5 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A26 A(4,5,14) 109.5589 estimate D2E/DX2 ! ! A27 A(4,5,15) 109.3871 estimate D2E/DX2 ! ! A28 A(6,5,14) 109.5649 estimate D2E/DX2 ! ! A29 A(6,5,15) 109.3914 estimate D2E/DX2 ! ! A30 A(14,5,15) 107.4801 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A32 A(1,6,16) 109.4108 estimate D2E/DX2 ! ! A33 A(1,6,17) 109.5686 estimate D2E/DX2 ! ! A34 A(5,6,16) 109.42 estimate D2E/DX2 ! ! A35 A(5,6,17) 109.5728 estimate D2E/DX2 ! ! A36 A(16,6,17) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,16) -65.9633 estimate D2E/DX2 ! ! D12 D(2,1,6,17) 176.4253 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -65.9498 estimate D2E/DX2 ! ! D14 D(10,1,6,16) 173.0046 estimate D2E/DX2 ! ! D15 D(10,1,6,17) 55.3933 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 176.4437 estimate D2E/DX2 ! ! D17 D(11,1,6,16) 55.3981 estimate D2E/DX2 ! ! D18 D(11,1,6,17) -62.2133 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D21 D(1,2,3,18) -65.7573 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D24 D(8,2,3,18) 173.1966 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D27 D(9,2,3,18) 55.6092 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 65.7936 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -176.5742 estimate D2E/DX2 ! ! D31 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D32 D(7,3,4,12) -55.5468 estimate D2E/DX2 ! ! D33 D(7,3,4,13) 62.0853 estimate D2E/DX2 ! ! D34 D(18,3,4,5) 65.7833 estimate D2E/DX2 ! ! D35 D(18,3,4,12) -173.1864 estimate D2E/DX2 ! ! D36 D(18,3,4,13) -55.5543 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D38 D(3,4,5,14) 176.6158 estimate D2E/DX2 ! ! D39 D(3,4,5,15) -65.8064 estimate D2E/DX2 ! ! D40 D(12,4,5,6) -65.785 estimate D2E/DX2 ! ! D41 D(12,4,5,14) 55.5927 estimate D2E/DX2 ! ! D42 D(12,4,5,15) 173.1705 estimate D2E/DX2 ! ! D43 D(13,4,5,6) 176.5828 estimate D2E/DX2 ! ! D44 D(13,4,5,14) -62.0395 estimate D2E/DX2 ! ! D45 D(13,4,5,15) 55.5383 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D47 D(4,5,6,16) 65.8876 estimate D2E/DX2 ! ! D48 D(4,5,6,17) -176.4932 estimate D2E/DX2 ! ! D49 D(14,5,6,1) -176.5268 estimate D2E/DX2 ! ! D50 D(14,5,6,16) -55.4866 estimate D2E/DX2 ! ! D51 D(14,5,6,17) 62.1326 estimate D2E/DX2 ! ! D52 D(15,5,6,1) 65.8893 estimate D2E/DX2 ! ! D53 D(15,5,6,16) -173.0704 estimate D2E/DX2 ! ! D54 D(15,5,6,17) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571727 0.979393 -1.501074 2 6 0 -0.056621 0.979393 -1.501074 3 6 0 0.495310 2.390471 -1.501074 4 6 0 -0.054353 3.195008 -0.340413 5 6 0 -1.569478 3.195669 -0.340902 6 6 0 -2.122278 1.785048 -0.342198 7 1 0 1.613909 2.356480 -1.438360 8 1 0 0.315928 0.433759 -0.594512 9 1 0 0.318673 0.429534 -2.402984 10 1 0 -1.944415 1.412422 -2.466459 11 1 0 -1.947324 -0.074827 -1.437572 12 1 0 0.318182 2.760163 0.624198 13 1 0 0.321670 4.249145 -0.402408 14 1 0 -1.944798 3.745097 0.561212 15 1 0 -1.941333 3.742270 -1.247225 16 1 0 -1.856274 1.279326 0.623117 17 1 0 -3.240826 1.820109 -0.407136 18 1 0 0.226692 2.896104 -2.465620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 1.120931 2.165680 3.471050 3.934326 3.470100 12 H 3.355545 2.797928 2.164446 1.121761 2.164334 13 H 3.934882 3.470079 2.166076 1.120911 2.165649 14 H 3.470061 3.932856 3.470182 2.165481 1.120958 15 H 2.799024 3.354112 2.798040 2.163908 1.121816 16 H 2.164050 2.800160 3.358091 2.800919 2.164245 17 H 2.165501 3.470254 3.934555 3.471082 2.165631 18 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 2.800110 2.469011 2.626293 3.820427 4.060531 13 H 3.471063 2.515007 3.820223 4.311814 4.176415 14 H 2.165512 4.311721 4.172714 4.990262 3.822063 15 H 2.163916 3.820562 4.058018 4.173443 2.629588 16 H 1.121760 4.177573 2.629841 3.822280 3.093697 17 H 1.120980 4.991950 3.821986 4.311281 2.467327 18 H 3.355745 1.808543 3.093889 2.469079 2.629642 11 12 13 14 15 11 H 0.000000 12 H 4.173797 0.000000 13 H 4.991656 1.808590 0.000000 14 H 4.311260 2.468834 2.513863 0.000000 15 H 3.821845 3.093892 2.468161 1.808443 0.000000 16 H 2.467480 2.630806 3.822953 2.468136 3.093785 17 H 2.515100 3.822812 4.311800 2.514551 2.467617 18 H 3.822258 3.094160 2.469126 3.820716 2.626940 16 17 18 16 H 0.000000 17 H 1.808550 0.000000 18 H 4.061159 4.173584 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.186514 -0.824435 -0.228101 2 6 0 0.120979 -1.438637 0.228806 3 6 0 1.307472 -0.615112 -0.229246 4 6 0 1.186509 0.824267 0.229118 5 6 0 -0.120646 1.438706 -0.228500 6 6 0 -1.307601 0.615182 0.227993 7 1 0 2.252898 -1.060333 0.176094 8 1 0 0.127604 -1.510786 1.348232 9 1 0 0.208155 -2.480218 -0.176337 10 1 0 -1.247321 -0.867195 -1.347410 11 1 0 -2.044050 -1.420700 0.178821 12 1 0 1.246304 0.865329 1.348531 13 1 0 2.044304 1.421102 -0.176367 14 1 0 -0.208071 2.480087 0.176998 15 1 0 -0.126197 1.511420 -1.347943 16 1 0 -1.375443 0.647202 1.347241 17 1 0 -2.252347 1.059989 -0.179683 18 1 0 1.372978 -0.645729 -1.348594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3680740 4.3634363 2.5063860 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.3938954562 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896956. 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) = -0.404109893242E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08757 -0.94572 -0.94560 -0.76244 -0.76233 Alpha occ. eigenvalues -- -0.69172 -0.59451 -0.54003 -0.53992 -0.53922 Alpha occ. eigenvalues -- -0.47948 -0.46759 -0.46742 -0.42839 -0.42830 Alpha occ. eigenvalues -- -0.39636 -0.39332 -0.39316 Alpha virt. eigenvalues -- 0.15873 0.15881 0.16821 0.18077 0.18085 Alpha virt. eigenvalues -- 0.18650 0.21597 0.21600 0.21830 0.22026 Alpha virt. eigenvalues -- 0.22979 0.22980 0.23887 0.24254 0.24364 Alpha virt. eigenvalues -- 0.24365 0.24404 0.24404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.252320 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.252239 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.252293 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.252286 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.252255 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.252307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.878052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869652 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878102 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869660 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878047 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869633 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.878066 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878098 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.869660 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869657 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.878039 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869635 Mulliken charges: 1 1 C -0.252320 2 C -0.252239 3 C -0.252293 4 C -0.252286 5 C -0.252255 6 C -0.252307 7 H 0.121948 8 H 0.130348 9 H 0.121898 10 H 0.130340 11 H 0.121953 12 H 0.130367 13 H 0.121934 14 H 0.121902 15 H 0.130340 16 H 0.130343 17 H 0.121961 18 H 0.130365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000027 2 C 0.000007 3 C 0.000020 4 C 0.000014 5 C -0.000013 6 C -0.000002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= 0.0001 Z= -0.0003 Tot= 0.0011 N-N= 1.613938954562D+02 E-N=-2.784741318740D+02 KE=-2.266831017570D+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 -0.011444296 -0.011299210 -0.012688078 2 6 0.011601769 -0.016914825 -0.002192402 3 6 0.014542601 0.006619062 -0.012388918 4 6 0.011521012 0.011168733 0.012455084 5 6 -0.011535139 0.016982644 0.002167569 6 6 -0.014707308 -0.006559235 0.012635475 7 1 -0.006151347 0.001390302 -0.002651293 8 1 -0.000894682 0.001305862 -0.006414144 9 1 -0.000940101 0.001381046 0.006641370 10 1 0.000902026 -0.004519041 0.004743435 11 1 0.000948901 0.006220401 -0.002662712 12 1 -0.000906949 0.004538838 -0.004762096 13 1 -0.000935719 -0.006248976 0.002644913 14 1 0.000931933 -0.001370654 -0.006622977 15 1 0.000892211 -0.001320935 0.006422970 16 1 -0.003866853 0.002506304 -0.004748526 17 1 0.006151581 -0.001394755 0.002684883 18 1 0.003890359 -0.002485557 0.004735447 ------------------------------------------------------------------- Cartesian Forces: Max 0.016982644 RMS 0.007522067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016024576 RMS 0.004329535 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00748 0.00749 0.00841 0.02108 0.02111 Eigenvalues --- 0.03845 0.04154 0.04159 0.04456 0.04956 Eigenvalues --- 0.04958 0.05033 0.05655 0.05658 0.06098 Eigenvalues --- 0.06157 0.08149 0.08160 0.08177 0.08181 Eigenvalues --- 0.08187 0.08190 0.08197 0.08200 0.12069 Eigenvalues --- 0.12098 0.12106 0.16075 0.16086 0.21913 Eigenvalues --- 0.29134 0.29311 0.29312 0.30833 0.30841 Eigenvalues --- 0.30842 0.31380 0.31384 0.31385 0.31386 Eigenvalues --- 0.31386 0.31394 0.31463 0.31465 0.31467 Eigenvalues --- 0.31470 0.31472 0.31476 RFO step: Lambda=-7.08616737D-03 EMin= 7.48208292D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02592519 RMS(Int)= 0.00013939 Iteration 2 RMS(Cart)= 0.00011305 RMS(Int)= 0.00003158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01587 0.00000 0.05030 0.05030 2.91343 R2 2.86291 0.01602 0.00000 0.05077 0.05077 2.91368 R3 2.11985 -0.00613 0.00000 -0.01909 -0.01909 2.10076 R4 2.11825 -0.00632 0.00000 -0.01964 -0.01964 2.09861 R5 2.86327 0.01583 0.00000 0.05018 0.05018 2.91345 R6 2.11983 -0.00612 0.00000 -0.01906 -0.01906 2.10078 R7 2.11838 -0.00634 0.00000 -0.01969 -0.01969 2.09868 R8 2.86376 0.01573 0.00000 0.04991 0.04991 2.91367 R9 2.11814 -0.00633 0.00000 -0.01967 -0.01967 2.09847 R10 2.11967 -0.00612 0.00000 -0.01908 -0.01908 2.10059 R11 2.86317 0.01585 0.00000 0.05026 0.05026 2.91343 R12 2.11982 -0.00616 0.00000 -0.01918 -0.01918 2.10064 R13 2.11821 -0.00634 0.00000 -0.01969 -0.01969 2.09852 R14 2.86307 0.01590 0.00000 0.05038 0.05038 2.91345 R15 2.11830 -0.00631 0.00000 -0.01962 -0.01962 2.09868 R16 2.11992 -0.00613 0.00000 -0.01910 -0.01910 2.10083 R17 2.11982 -0.00613 0.00000 -0.01911 -0.01911 2.10071 R18 2.11834 -0.00634 0.00000 -0.01970 -0.01970 2.09865 A1 1.94271 0.00013 0.00000 0.00505 0.00501 1.94772 A2 1.90946 0.00022 0.00000 0.00160 0.00159 1.91105 A3 1.91248 0.00037 0.00000 0.00687 0.00679 1.91928 A4 1.90952 0.00016 0.00000 0.00153 0.00152 1.91104 A5 1.91244 0.00045 0.00000 0.00717 0.00709 1.91953 A6 1.87599 -0.00139 0.00000 -0.02322 -0.02319 1.85280 A7 1.94364 0.00004 0.00000 0.00419 0.00414 1.94778 A8 1.90933 0.00020 0.00000 0.00161 0.00160 1.91094 A9 1.91217 0.00045 0.00000 0.00738 0.00731 1.91948 A10 1.90923 0.00020 0.00000 0.00165 0.00165 1.91088 A11 1.91225 0.00046 0.00000 0.00734 0.00726 1.91951 A12 1.87595 -0.00141 0.00000 -0.02316 -0.02313 1.85282 A13 1.94153 0.00024 0.00000 0.00569 0.00564 1.94717 A14 1.91271 0.00036 0.00000 0.00689 0.00681 1.91952 A15 1.90983 0.00018 0.00000 0.00139 0.00138 1.91121 A16 1.91264 0.00040 0.00000 0.00701 0.00692 1.91956 A17 1.90967 0.00014 0.00000 0.00133 0.00132 1.91099 A18 1.87630 -0.00137 0.00000 -0.02332 -0.02329 1.85301 A19 1.94195 0.00021 0.00000 0.00543 0.00538 1.94733 A20 1.90958 0.00015 0.00000 0.00133 0.00133 1.91091 A21 1.91265 0.00041 0.00000 0.00701 0.00693 1.91958 A22 1.90980 0.00019 0.00000 0.00139 0.00139 1.91118 A23 1.91244 0.00038 0.00000 0.00711 0.00704 1.91947 A24 1.87623 -0.00138 0.00000 -0.02329 -0.02326 1.85297 A25 1.94385 0.00002 0.00000 0.00410 0.00406 1.94791 A26 1.91216 0.00046 0.00000 0.00734 0.00727 1.91943 A27 1.90917 0.00021 0.00000 0.00173 0.00173 1.91090 A28 1.91227 0.00046 0.00000 0.00731 0.00723 1.91950 A29 1.90924 0.00020 0.00000 0.00165 0.00165 1.91089 A30 1.87588 -0.00141 0.00000 -0.02313 -0.02310 1.85278 A31 1.94248 0.00016 0.00000 0.00526 0.00522 1.94770 A32 1.90958 0.00017 0.00000 0.00151 0.00150 1.91108 A33 1.91233 0.00043 0.00000 0.00719 0.00711 1.91944 A34 1.90974 0.00020 0.00000 0.00140 0.00138 1.91112 A35 1.91241 0.00037 0.00000 0.00691 0.00683 1.91924 A36 1.87608 -0.00139 0.00000 -0.02328 -0.02325 1.85283 D1 -0.96330 0.00041 0.00000 0.01406 0.01408 -0.94922 D2 1.14929 0.00082 0.00000 0.01991 0.01993 1.16922 D3 -3.08159 -0.00050 0.00000 -0.00289 -0.00289 -3.08448 D4 1.14914 0.00085 0.00000 0.02030 0.02032 1.16946 D5 -3.02145 0.00126 0.00000 0.02615 0.02617 -2.99528 D6 -0.96914 -0.00006 0.00000 0.00336 0.00335 -0.96580 D7 -3.08143 -0.00049 0.00000 -0.00288 -0.00289 -3.08432 D8 -0.96884 -0.00008 0.00000 0.00297 0.00296 -0.96588 D9 1.08347 -0.00140 0.00000 -0.01982 -0.01986 1.06361 D10 0.96137 -0.00030 0.00000 -0.01303 -0.01306 0.94831 D11 -1.15128 -0.00077 0.00000 -0.01919 -0.01921 -1.17048 D12 3.07920 0.00056 0.00000 0.00393 0.00394 3.08314 D13 -1.15104 -0.00078 0.00000 -0.01932 -0.01934 -1.17038 D14 3.01950 -0.00125 0.00000 -0.02547 -0.02549 2.99401 D15 0.96679 0.00008 0.00000 -0.00235 -0.00234 0.96445 D16 3.07952 0.00055 0.00000 0.00373 0.00374 3.08326 D17 0.96688 0.00008 0.00000 -0.00242 -0.00241 0.96447 D18 -1.08583 0.00141 0.00000 0.02070 0.02073 -1.06509 D19 0.96442 -0.00039 0.00000 -0.01426 -0.01428 0.95014 D20 3.08217 0.00050 0.00000 0.00289 0.00291 3.08507 D21 -1.14768 -0.00085 0.00000 -0.02052 -0.02053 -1.16822 D22 -1.14823 -0.00081 0.00000 -0.02008 -0.02010 -1.16833 D23 0.96952 0.00009 0.00000 -0.00293 -0.00292 0.96660 D24 3.02285 -0.00126 0.00000 -0.02635 -0.02636 2.99649 D25 3.08266 0.00051 0.00000 0.00271 0.00272 3.08538 D26 -1.08277 0.00141 0.00000 0.01987 0.01990 -1.06287 D27 0.97056 0.00006 0.00000 -0.00355 -0.00354 0.96702 D28 -0.96406 0.00033 0.00000 0.01378 0.01381 -0.95025 D29 1.14832 0.00079 0.00000 0.01992 0.01994 1.16826 D30 -3.08180 -0.00056 0.00000 -0.00342 -0.00342 -3.08522 D31 -3.08185 -0.00054 0.00000 -0.00330 -0.00331 -3.08516 D32 -0.96948 -0.00008 0.00000 0.00283 0.00282 -0.96665 D33 1.08359 -0.00143 0.00000 -0.02050 -0.02054 1.06305 D34 1.14814 0.00080 0.00000 0.02008 0.02010 1.16823 D35 -3.02267 0.00127 0.00000 0.02621 0.02623 -2.99645 D36 -0.96960 -0.00008 0.00000 0.00288 0.00287 -0.96674 D37 0.96409 -0.00041 0.00000 -0.01428 -0.01429 0.94979 D38 3.08253 0.00050 0.00000 0.00256 0.00256 3.08509 D39 -1.14854 -0.00082 0.00000 -0.02016 -0.02017 -1.16871 D40 -1.14816 -0.00085 0.00000 -0.02038 -0.02039 -1.16856 D41 0.97028 0.00006 0.00000 -0.00355 -0.00354 0.96674 D42 3.02240 -0.00126 0.00000 -0.02626 -0.02627 2.99613 D43 3.08195 0.00049 0.00000 0.00286 0.00287 3.08483 D44 -1.08279 0.00140 0.00000 0.01969 0.01973 -1.06306 D45 0.96933 0.00008 0.00000 -0.00302 -0.00300 0.96632 D46 -0.96260 0.00039 0.00000 0.01381 0.01382 -0.94877 D47 1.14995 0.00084 0.00000 0.02003 0.02004 1.17000 D48 -3.08039 -0.00050 0.00000 -0.00332 -0.00333 -3.08372 D49 -3.08097 -0.00051 0.00000 -0.00305 -0.00306 -3.08403 D50 -0.96842 -0.00006 0.00000 0.00317 0.00316 -0.96526 D51 1.08442 -0.00141 0.00000 -0.02017 -0.02021 1.06421 D52 1.14999 0.00081 0.00000 0.01973 0.01975 1.16973 D53 -3.02065 0.00126 0.00000 0.02596 0.02597 -2.99468 D54 -0.96781 -0.00009 0.00000 0.00261 0.00260 -0.96521 Item Value Threshold Converged? Maximum Force 0.016025 0.000450 NO RMS Force 0.004330 0.000300 NO Maximum Displacement 0.083487 0.001800 NO RMS Displacement 0.025918 0.001200 NO Predicted change in Energy=-3.674026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584792 0.956243 -1.508824 2 6 0 -0.043090 0.959448 -1.516090 3 6 0 0.521514 2.394057 -1.508275 4 6 0 -0.041415 3.218226 -0.333053 5 6 0 -1.583117 3.215644 -0.325979 6 6 0 -2.148480 1.781342 -0.334610 7 1 0 1.630313 2.365166 -1.454774 8 1 0 0.333133 0.408029 -0.627139 9 1 0 0.333319 0.408334 -2.403765 10 1 0 -1.961183 1.371887 -2.468714 11 1 0 -1.961589 -0.087028 -1.454916 12 1 0 0.334802 2.801104 0.626191 13 1 0 0.336005 4.261278 -0.385838 14 1 0 -1.959361 3.766491 0.561929 15 1 0 -1.958969 3.767754 -1.214690 16 1 0 -1.899760 1.278671 0.625193 17 1 0 -3.257271 1.811146 -0.389653 18 1 0 0.270871 2.896766 -2.467486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541723 0.000000 3 C 2.550262 1.541733 0.000000 4 C 2.980103 2.549834 1.541847 0.000000 5 C 2.550297 2.979676 2.549962 1.541721 0.000000 6 C 1.541853 2.550309 2.980232 2.550366 1.541730 7 H 3.510682 2.186339 1.110464 2.186468 3.510502 8 H 2.180905 1.111684 2.180870 2.850260 3.412538 9 H 2.186383 1.110575 2.186415 3.510521 3.983830 10 H 1.111673 2.180981 2.851501 3.414019 2.851962 11 H 1.110539 2.186205 3.510617 3.983760 3.510752 12 H 3.412718 2.850239 2.180939 1.111611 2.181029 13 H 3.984195 3.510450 2.186502 1.110490 2.186313 14 H 3.510814 3.983685 3.510565 2.186345 1.110573 15 H 2.851512 3.412919 2.850620 2.180890 1.111709 16 H 2.181099 2.852055 3.414431 2.851939 2.181022 17 H 2.186456 3.510728 3.983757 3.510671 2.186198 18 H 2.850991 2.181038 1.111586 2.180977 2.850440 6 7 8 9 10 6 C 0.000000 7 H 3.984332 0.000000 8 H 2.851310 2.489587 0.000000 9 H 3.510823 2.532186 1.776626 0.000000 10 H 2.181086 3.861802 3.095853 2.489455 0.000000 11 H 2.186508 4.349139 2.489186 2.532252 1.776575 12 H 2.851271 2.489740 2.701416 3.860827 4.110066 13 H 3.510751 2.532409 3.860798 4.349391 4.238398 14 H 2.186405 4.349318 4.236588 5.032786 3.862503 15 H 2.180892 3.861067 4.109344 4.237238 2.704212 16 H 1.111648 4.238885 2.704102 3.862475 3.095920 17 H 1.110556 5.032882 3.862142 4.349352 2.489033 18 H 3.412711 1.776588 3.095896 2.490031 2.703206 11 12 13 14 15 11 H 0.000000 12 H 4.236239 0.000000 13 H 5.032855 1.776601 0.000000 14 H 4.349399 2.489837 2.532150 0.000000 15 H 3.862261 3.095907 2.489471 1.776620 0.000000 16 H 2.489138 2.703899 3.862224 2.489338 3.095838 17 H 2.533109 3.861988 4.349114 2.532480 2.488894 18 H 3.861632 3.095816 2.489857 3.861051 2.701908 16 17 18 16 H 0.000000 17 H 1.776592 0.000000 18 H 4.110296 4.236007 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.160184 -0.906737 -0.228399 2 6 0 0.205180 -1.457782 0.228812 3 6 0 1.365199 -0.551385 -0.229160 4 6 0 1.160180 0.906457 0.229047 5 6 0 -0.204882 1.457880 -0.228601 6 6 0 -1.365372 0.551557 0.228317 7 1 0 2.328440 -0.940556 0.163071 8 1 0 0.217782 -1.544719 1.337020 9 1 0 0.349808 -2.486609 -0.163584 10 1 0 -1.230264 -0.961800 -1.336494 11 1 0 -1.978304 -1.546334 0.165164 12 1 0 1.229473 0.960102 1.337199 13 1 0 1.978667 1.546259 -0.163281 14 1 0 -0.349505 2.486567 0.164160 15 1 0 -0.216856 1.545344 -1.336800 16 1 0 -1.448302 0.585146 1.336358 17 1 0 -2.328070 0.940609 -0.165618 18 1 0 1.446404 -0.583946 -1.337298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2399174 4.2392045 2.4188024 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.1696799828 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Cyclohexene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 -0.000058 -0.000019 -0.027980 Ang= -3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896956. 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) = -0.432379562533E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9981 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 0.001062952 0.002310401 0.000369519 2 6 -0.001049885 0.001553032 0.001664142 3 6 -0.002570047 -0.000168187 0.000419860 4 6 -0.001076724 -0.002318249 -0.000405229 5 6 0.001056596 -0.001538324 -0.001678654 6 6 0.002534848 0.000152238 -0.000383471 7 1 -0.003239753 -0.000083595 0.000171623 8 1 -0.001044135 0.001526065 -0.002205925 9 1 -0.001278543 0.001870882 0.002386292 10 1 0.001049254 -0.000927400 0.002525589 11 1 0.001253950 0.003016784 0.000179629 12 1 -0.001044416 0.000940253 -0.002487073 13 1 -0.001261495 -0.002997301 -0.000176399 14 1 0.001271285 -0.001873062 -0.002384971 15 1 0.001046823 -0.001536452 0.002211669 16 1 -0.000473459 0.001315570 -0.002519084 17 1 0.003271295 0.000067564 -0.000168313 18 1 0.000491453 -0.001310218 0.002480794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271295 RMS 0.001683574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006110765 RMS 0.001766280 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.83D-03 DEPred=-3.67D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7231D-01 Trust test= 7.69D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00744 0.00839 0.02079 0.02080 Eigenvalues --- 0.03765 0.04059 0.04060 0.04533 0.04926 Eigenvalues --- 0.04926 0.04989 0.05620 0.05620 0.05974 Eigenvalues --- 0.06251 0.08211 0.08214 0.08279 0.08282 Eigenvalues --- 0.08285 0.08286 0.08296 0.08299 0.12142 Eigenvalues --- 0.12172 0.12173 0.16163 0.16166 0.21866 Eigenvalues --- 0.25194 0.29236 0.29339 0.29344 0.30836 Eigenvalues --- 0.30841 0.31381 0.31385 0.31385 0.31386 Eigenvalues --- 0.31392 0.31424 0.31464 0.31466 0.31468 Eigenvalues --- 0.31471 0.31475 0.45456 RFO step: Lambda=-6.58167750D-04 EMin= 7.43387883D-03 Quartic linear search produced a step of -0.16040. Iteration 1 RMS(Cart)= 0.00883632 RMS(Int)= 0.00001545 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 -0.00604 -0.00807 -0.00364 -0.01170 2.90173 R2 2.91368 -0.00611 -0.00814 -0.00372 -0.01186 2.90182 R3 2.10076 -0.00288 0.00306 -0.01254 -0.00948 2.09128 R4 2.09861 -0.00325 0.00315 -0.01364 -0.01049 2.08812 R5 2.91345 -0.00605 -0.00805 -0.00367 -0.01172 2.90173 R6 2.10078 -0.00287 0.00306 -0.01251 -0.00946 2.09132 R7 2.09868 -0.00327 0.00316 -0.01371 -0.01055 2.08813 R8 2.91367 -0.00609 -0.00801 -0.00386 -0.01186 2.90181 R9 2.09847 -0.00322 0.00315 -0.01358 -0.01042 2.08805 R10 2.10059 -0.00284 0.00306 -0.01244 -0.00938 2.09122 R11 2.91343 -0.00604 -0.00806 -0.00365 -0.01171 2.90172 R12 2.10064 -0.00285 0.00308 -0.01249 -0.00941 2.09123 R13 2.09852 -0.00324 0.00316 -0.01361 -0.01046 2.08807 R14 2.91345 -0.00604 -0.00808 -0.00363 -0.01171 2.90174 R15 2.09868 -0.00327 0.00315 -0.01368 -0.01053 2.08815 R16 2.10083 -0.00288 0.00306 -0.01255 -0.00949 2.09134 R17 2.10071 -0.00288 0.00307 -0.01253 -0.00946 2.09125 R18 2.09865 -0.00326 0.00316 -0.01367 -0.01051 2.08813 A1 1.94772 -0.00016 -0.00080 -0.00301 -0.00383 1.94389 A2 1.91105 0.00017 -0.00025 0.00303 0.00279 1.91384 A3 1.91928 -0.00013 -0.00109 -0.00001 -0.00108 1.91819 A4 1.91104 0.00015 -0.00024 0.00292 0.00268 1.91372 A5 1.91953 -0.00014 -0.00114 -0.00014 -0.00126 1.91827 A6 1.85280 0.00012 0.00372 -0.00272 0.00099 1.85379 A7 1.94778 -0.00018 -0.00066 -0.00332 -0.00401 1.94378 A8 1.91094 0.00016 -0.00026 0.00304 0.00279 1.91373 A9 1.91948 -0.00013 -0.00117 0.00002 -0.00114 1.91834 A10 1.91088 0.00017 -0.00026 0.00309 0.00284 1.91372 A11 1.91951 -0.00013 -0.00117 0.00000 -0.00115 1.91836 A12 1.85282 0.00012 0.00371 -0.00273 0.00097 1.85379 A13 1.94717 -0.00016 -0.00091 -0.00269 -0.00362 1.94355 A14 1.91952 -0.00014 -0.00109 -0.00008 -0.00116 1.91836 A15 1.91121 0.00016 -0.00022 0.00284 0.00263 1.91384 A16 1.91956 -0.00013 -0.00111 -0.00009 -0.00119 1.91838 A17 1.91099 0.00016 -0.00021 0.00293 0.00273 1.91372 A18 1.85301 0.00012 0.00374 -0.00285 0.00088 1.85389 A19 1.94733 -0.00016 -0.00086 -0.00283 -0.00371 1.94362 A20 1.91091 0.00017 -0.00021 0.00298 0.00277 1.91369 A21 1.91958 -0.00013 -0.00111 -0.00011 -0.00121 1.91838 A22 1.91118 0.00016 -0.00022 0.00286 0.00264 1.91383 A23 1.91947 -0.00013 -0.00113 -0.00001 -0.00113 1.91834 A24 1.85297 0.00012 0.00373 -0.00282 0.00090 1.85387 A25 1.94791 -0.00018 -0.00065 -0.00337 -0.00405 1.94386 A26 1.91943 -0.00013 -0.00117 0.00003 -0.00113 1.91830 A27 1.91090 0.00017 -0.00028 0.00311 0.00285 1.91374 A28 1.91950 -0.00013 -0.00116 -0.00003 -0.00118 1.91832 A29 1.91089 0.00016 -0.00026 0.00307 0.00282 1.91371 A30 1.85278 0.00012 0.00371 -0.00271 0.00099 1.85377 A31 1.94770 -0.00016 -0.00084 -0.00293 -0.00379 1.94391 A32 1.91108 0.00016 -0.00024 0.00290 0.00267 1.91375 A33 1.91944 -0.00014 -0.00114 -0.00009 -0.00122 1.91823 A34 1.91112 0.00017 -0.00022 0.00293 0.00272 1.91384 A35 1.91924 -0.00013 -0.00110 0.00001 -0.00107 1.91817 A36 1.85283 0.00012 0.00373 -0.00275 0.00097 1.85380 D1 -0.94922 -0.00047 -0.00226 -0.00865 -0.01090 -0.96012 D2 1.16922 -0.00026 -0.00320 -0.00487 -0.00807 1.16115 D3 -3.08448 -0.00010 0.00046 -0.00640 -0.00593 -3.09041 D4 1.16946 -0.00026 -0.00326 -0.00489 -0.00815 1.16131 D5 -2.99528 -0.00005 -0.00420 -0.00111 -0.00532 -3.00060 D6 -0.96580 0.00011 -0.00054 -0.00264 -0.00318 -0.96898 D7 -3.08432 -0.00009 0.00046 -0.00643 -0.00596 -3.09028 D8 -0.96588 0.00012 -0.00048 -0.00265 -0.00312 -0.96900 D9 1.06361 0.00028 0.00319 -0.00418 -0.00099 1.06262 D10 0.94831 0.00048 0.00209 0.00921 0.01130 0.95961 D11 -1.17048 0.00027 0.00308 0.00547 0.00855 -1.16193 D12 3.08314 0.00011 -0.00063 0.00717 0.00653 3.08967 D13 -1.17038 0.00027 0.00310 0.00539 0.00849 -1.16189 D14 2.99401 0.00005 0.00409 0.00165 0.00574 2.99976 D15 0.96445 -0.00010 0.00038 0.00334 0.00372 0.96817 D16 3.08326 0.00011 -0.00060 0.00706 0.00646 3.08972 D17 0.96447 -0.00010 0.00039 0.00332 0.00371 0.96818 D18 -1.06509 -0.00026 -0.00333 0.00502 0.00169 -1.06341 D19 0.95014 0.00046 0.00229 0.00834 0.01063 0.96077 D20 3.08507 0.00009 -0.00047 0.00634 0.00587 3.09094 D21 -1.16822 0.00025 0.00329 0.00449 0.00779 -1.16043 D22 -1.16833 0.00026 0.00322 0.00459 0.00782 -1.16051 D23 0.96660 -0.00011 0.00047 0.00259 0.00306 0.96966 D24 2.99649 0.00005 0.00423 0.00074 0.00498 3.00147 D25 3.08538 0.00009 -0.00044 0.00610 0.00566 3.09105 D26 -1.06287 -0.00028 -0.00319 0.00410 0.00090 -1.06197 D27 0.96702 -0.00012 0.00057 0.00225 0.00282 0.96985 D28 -0.95025 -0.00047 -0.00222 -0.00847 -0.01068 -0.96093 D29 1.16826 -0.00026 -0.00320 -0.00470 -0.00790 1.16035 D30 -3.08522 -0.00010 0.00055 -0.00645 -0.00590 -3.09112 D31 -3.08516 -0.00010 0.00053 -0.00646 -0.00593 -3.09109 D32 -0.96665 0.00011 -0.00045 -0.00270 -0.00315 -0.96981 D33 1.06305 0.00027 0.00329 -0.00445 -0.00115 1.06191 D34 1.16823 -0.00026 -0.00322 -0.00466 -0.00789 1.16034 D35 -2.99645 -0.00005 -0.00421 -0.00090 -0.00511 -3.00156 D36 -0.96674 0.00011 -0.00046 -0.00265 -0.00311 -0.96985 D37 0.94979 0.00046 0.00229 0.00843 0.01072 0.96051 D38 3.08509 0.00009 -0.00041 0.00611 0.00569 3.09078 D39 -1.16871 0.00026 0.00324 0.00466 0.00789 -1.16082 D40 -1.16856 0.00025 0.00327 0.00460 0.00787 -1.16069 D41 0.96674 -0.00012 0.00057 0.00228 0.00284 0.96958 D42 2.99613 0.00005 0.00421 0.00082 0.00505 3.00117 D43 3.08483 0.00009 -0.00046 0.00636 0.00590 3.09072 D44 -1.06306 -0.00028 -0.00316 0.00404 0.00087 -1.06219 D45 0.96632 -0.00011 0.00048 0.00259 0.00307 0.96939 D46 -0.94877 -0.00047 -0.00222 -0.00886 -0.01107 -0.95984 D47 1.17000 -0.00026 -0.00321 -0.00514 -0.00835 1.16165 D48 -3.08372 -0.00009 0.00053 -0.00676 -0.00622 -3.08994 D49 -3.08403 -0.00010 0.00049 -0.00657 -0.00607 -3.09010 D50 -0.96526 0.00011 -0.00051 -0.00285 -0.00336 -0.96862 D51 1.06421 0.00028 0.00324 -0.00447 -0.00122 1.06298 D52 1.16973 -0.00026 -0.00317 -0.00506 -0.00823 1.16150 D53 -2.99468 -0.00006 -0.00417 -0.00134 -0.00551 -3.00019 D54 -0.96521 0.00011 -0.00042 -0.00296 -0.00338 -0.96859 Item Value Threshold Converged? Maximum Force 0.006111 0.000450 NO RMS Force 0.001766 0.000300 NO Maximum Displacement 0.025841 0.001800 NO RMS Displacement 0.008846 0.001200 NO Predicted change in Energy=-4.296463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581688 0.963857 -1.508571 2 6 0 -0.046159 0.963841 -1.510103 3 6 0 0.513393 2.393788 -1.507809 4 6 0 -0.044619 3.210777 -0.333447 5 6 0 -1.580143 3.211223 -0.332041 6 6 0 -2.140218 1.781476 -0.334885 7 1 0 1.616795 2.366074 -1.456367 8 1 0 0.326842 0.416871 -0.623291 9 1 0 0.329301 0.414176 -2.392094 10 1 0 -1.954865 1.380700 -2.463384 11 1 0 -1.957840 -0.073854 -1.456974 12 1 0 0.328341 2.792908 0.620975 13 1 0 0.331977 4.248338 -0.384183 14 1 0 -1.955489 3.760677 0.550138 15 1 0 -1.952934 3.758653 -1.218666 16 1 0 -1.889071 1.281425 0.619853 17 1 0 -3.243597 1.809806 -0.387455 18 1 0 0.260904 2.893820 -2.462187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535530 0.000000 3 C 2.536547 1.535530 0.000000 4 C 2.965156 2.536384 1.535570 0.000000 5 C 2.536706 2.965074 2.536439 1.535525 0.000000 6 C 1.535576 2.536680 2.965186 2.536620 1.535535 7 H 3.492741 2.175905 1.104949 2.175953 3.492679 8 H 2.173799 1.106680 2.173792 2.833355 3.395559 9 H 2.175924 1.104993 2.175939 3.492681 3.963996 10 H 1.106656 2.173861 2.834037 3.396299 2.834405 11 H 1.104987 2.175812 3.492683 3.963777 3.492830 12 H 3.395380 2.833237 2.173767 1.106632 2.173830 13 H 3.964111 3.492650 2.175960 1.104957 2.175897 14 H 3.492880 3.963890 3.492694 2.175899 1.104999 15 H 2.834211 3.395836 2.833589 2.173809 1.106687 16 H 2.173826 2.834413 3.396488 2.834287 2.173858 17 H 2.175884 3.492793 3.963735 3.492720 2.175803 18 H 2.833600 2.173838 1.106625 2.173784 2.833323 6 7 8 9 10 6 C 0.000000 7 H 3.964168 0.000000 8 H 2.834027 2.481408 0.000000 9 H 3.492871 2.518557 1.768807 0.000000 10 H 2.173817 3.839506 3.085627 2.481263 0.000000 11 H 2.175912 4.327963 2.481050 2.518658 1.768784 12 H 2.833805 2.481462 2.682117 3.838874 4.089086 13 H 3.492791 2.518582 3.838924 4.328107 4.216167 14 H 2.175920 4.328071 4.215093 5.007601 3.840000 15 H 2.173793 3.839107 4.088931 4.215573 2.684024 16 H 1.106639 4.216427 2.683865 3.839938 3.085536 17 H 1.104993 5.007536 3.839781 4.328043 2.480814 18 H 3.395307 1.768794 3.085638 2.481577 2.683127 11 12 13 14 15 11 H 0.000000 12 H 4.214596 0.000000 13 H 5.007542 1.768793 0.000000 14 H 4.328063 2.481426 2.518585 0.000000 15 H 3.839912 3.085637 2.481324 1.768807 0.000000 16 H 2.480871 2.683561 3.839754 2.481121 3.085594 17 H 2.518971 3.839552 4.327953 2.518770 2.480873 18 H 3.839319 3.085549 2.481505 3.839002 2.682416 16 17 18 16 H 0.000000 17 H 1.768783 0.000000 18 H 4.089154 4.214395 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.103682 -0.962703 -0.230645 2 6 0 0.281893 -1.437049 0.230907 3 6 0 1.385436 -0.474478 -0.231156 4 6 0 1.103695 0.962510 0.231079 5 6 0 -0.281682 1.437129 -0.230768 6 6 0 -1.385556 0.474589 0.230585 7 1 0 2.364091 -0.809694 0.157143 8 1 0 0.298367 -1.519851 1.334363 9 1 0 0.480903 -2.452137 -0.157683 10 1 0 -1.167840 -1.018765 -1.334016 11 1 0 -1.882994 -1.642479 0.158677 12 1 0 1.167269 1.017621 1.334508 13 1 0 1.883258 1.642483 -0.157315 14 1 0 -0.480695 2.452113 0.158109 15 1 0 -0.297791 1.520329 -1.334206 16 1 0 -1.466341 0.502262 1.333925 17 1 0 -2.363816 0.809693 -0.158932 18 1 0 1.464966 -0.501562 -1.334588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2793964 4.2792831 2.4451281 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6838043498 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Cyclohexene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 -0.000021 -0.000007 -0.026950 Ang= -3.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896956. 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) = -0.436706744592E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 0.9981 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 0.000023770 0.000371119 -0.000183738 2 6 -0.000025519 0.000039794 0.000410489 3 6 -0.000369014 0.000105222 -0.000168234 4 6 -0.000030857 -0.000379418 0.000171832 5 6 0.000023087 -0.000034949 -0.000413869 6 6 0.000350888 -0.000109455 0.000177727 7 1 0.000249603 0.000024573 -0.000044598 8 1 0.000013558 -0.000020644 0.000055131 9 1 0.000103782 -0.000152872 -0.000145876 10 1 -0.000007365 0.000042015 -0.000053839 11 1 -0.000116668 -0.000212069 -0.000045348 12 1 0.000016392 -0.000035942 0.000069585 13 1 0.000112316 0.000220215 0.000043965 14 1 -0.000106884 0.000151620 0.000144411 15 1 -0.000009822 0.000017688 -0.000053787 16 1 0.000039333 -0.000026047 0.000058347 17 1 -0.000239121 -0.000030938 0.000048575 18 1 -0.000027479 0.000030089 -0.000070774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413869 RMS 0.000162312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246561 RMS 0.000067164 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.33D-04 DEPred=-4.30D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 8.4853D-01 2.0029D-01 Trust test= 1.01D+00 RLast= 6.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00748 0.00748 0.00825 0.02087 0.02087 Eigenvalues --- 0.03787 0.04097 0.04097 0.04507 0.04922 Eigenvalues --- 0.04922 0.04994 0.05626 0.05626 0.05974 Eigenvalues --- 0.06214 0.08185 0.08185 0.08244 0.08245 Eigenvalues --- 0.08247 0.08248 0.08251 0.08251 0.12114 Eigenvalues --- 0.12145 0.12146 0.16098 0.16099 0.21863 Eigenvalues --- 0.26662 0.29181 0.29325 0.29330 0.30836 Eigenvalues --- 0.30841 0.31381 0.31385 0.31386 0.31386 Eigenvalues --- 0.31392 0.31444 0.31464 0.31466 0.31469 Eigenvalues --- 0.31471 0.31475 0.45479 RFO step: Lambda=-7.34387648D-06 EMin= 7.47524105D-03 Quartic linear search produced a step of -0.00487. Iteration 1 RMS(Cart)= 0.00194307 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90173 0.00002 0.00006 0.00000 0.00006 2.90179 R2 2.90182 0.00000 0.00006 -0.00007 -0.00002 2.90180 R3 2.09128 0.00006 0.00005 0.00007 0.00011 2.09139 R4 2.08812 0.00024 0.00005 0.00059 0.00064 2.08877 R5 2.90173 0.00002 0.00006 0.00001 0.00007 2.90180 R6 2.09132 0.00006 0.00005 0.00005 0.00009 2.09142 R7 2.08813 0.00023 0.00005 0.00056 0.00061 2.08875 R8 2.90181 0.00001 0.00006 -0.00002 0.00004 2.90184 R9 2.08805 0.00025 0.00005 0.00062 0.00067 2.08872 R10 2.09122 0.00008 0.00005 0.00012 0.00016 2.09138 R11 2.90172 0.00002 0.00006 0.00001 0.00007 2.90179 R12 2.09123 0.00008 0.00005 0.00011 0.00016 2.09139 R13 2.08807 0.00024 0.00005 0.00061 0.00066 2.08873 R14 2.90174 0.00002 0.00006 -0.00001 0.00005 2.90179 R15 2.08815 0.00023 0.00005 0.00056 0.00061 2.08876 R16 2.09134 0.00006 0.00005 0.00003 0.00008 2.09142 R17 2.09125 0.00007 0.00005 0.00009 0.00013 2.09138 R18 2.08813 0.00024 0.00005 0.00059 0.00064 2.08877 A1 1.94389 -0.00003 0.00002 -0.00134 -0.00133 1.94256 A2 1.91384 0.00003 -0.00001 0.00045 0.00044 1.91428 A3 1.91819 -0.00001 0.00001 0.00029 0.00029 1.91848 A4 1.91372 0.00004 -0.00001 0.00051 0.00050 1.91422 A5 1.91827 -0.00001 0.00001 0.00020 0.00021 1.91848 A6 1.85379 -0.00002 0.00000 -0.00004 -0.00005 1.85374 A7 1.94378 -0.00003 0.00002 -0.00131 -0.00130 1.94248 A8 1.91373 0.00003 -0.00001 0.00051 0.00050 1.91423 A9 1.91834 -0.00001 0.00001 0.00020 0.00021 1.91854 A10 1.91372 0.00003 -0.00001 0.00054 0.00052 1.91424 A11 1.91836 -0.00001 0.00001 0.00019 0.00020 1.91855 A12 1.85379 -0.00002 0.00000 -0.00005 -0.00006 1.85373 A13 1.94355 -0.00003 0.00002 -0.00122 -0.00120 1.94235 A14 1.91836 -0.00001 0.00001 0.00022 0.00023 1.91859 A15 1.91384 0.00003 -0.00001 0.00044 0.00042 1.91426 A16 1.91838 -0.00001 0.00001 0.00020 0.00021 1.91858 A17 1.91372 0.00004 -0.00001 0.00053 0.00052 1.91423 A18 1.85389 -0.00002 0.00000 -0.00011 -0.00012 1.85377 A19 1.94362 -0.00003 0.00002 -0.00125 -0.00124 1.94238 A20 1.91369 0.00004 -0.00001 0.00056 0.00054 1.91423 A21 1.91838 -0.00001 0.00001 0.00019 0.00020 1.91857 A22 1.91383 0.00003 -0.00001 0.00044 0.00043 1.91426 A23 1.91834 -0.00001 0.00001 0.00022 0.00023 1.91857 A24 1.85387 -0.00002 0.00000 -0.00010 -0.00010 1.85377 A25 1.94386 -0.00003 0.00002 -0.00134 -0.00133 1.94253 A26 1.91830 -0.00001 0.00001 0.00021 0.00022 1.91852 A27 1.91374 0.00003 -0.00001 0.00052 0.00051 1.91425 A28 1.91832 -0.00001 0.00001 0.00019 0.00020 1.91852 A29 1.91371 0.00003 -0.00001 0.00053 0.00052 1.91422 A30 1.85377 -0.00002 0.00000 -0.00004 -0.00005 1.85373 A31 1.94391 -0.00003 0.00002 -0.00135 -0.00133 1.94258 A32 1.91375 0.00004 -0.00001 0.00050 0.00048 1.91424 A33 1.91823 -0.00001 0.00001 0.00023 0.00024 1.91846 A34 1.91384 0.00003 -0.00001 0.00045 0.00044 1.91428 A35 1.91817 -0.00001 0.00001 0.00029 0.00030 1.91847 A36 1.85380 -0.00002 0.00000 -0.00005 -0.00005 1.85375 D1 -0.96012 -0.00009 0.00005 -0.00373 -0.00367 -0.96380 D2 1.16115 -0.00004 0.00004 -0.00357 -0.00353 1.15762 D3 -3.09041 -0.00005 0.00003 -0.00322 -0.00319 -3.09360 D4 1.16131 -0.00004 0.00004 -0.00366 -0.00362 1.15769 D5 -3.00060 0.00000 0.00003 -0.00350 -0.00348 -3.00408 D6 -0.96898 0.00000 0.00002 -0.00315 -0.00314 -0.97212 D7 -3.09028 -0.00005 0.00003 -0.00328 -0.00325 -3.09353 D8 -0.96900 0.00000 0.00002 -0.00312 -0.00311 -0.97211 D9 1.06262 -0.00001 0.00000 -0.00278 -0.00277 1.05985 D10 0.95961 0.00009 -0.00006 0.00394 0.00388 0.96349 D11 -1.16193 0.00005 -0.00004 0.00393 0.00388 -1.15805 D12 3.08967 0.00005 -0.00003 0.00356 0.00353 3.09320 D13 -1.16189 0.00005 -0.00004 0.00390 0.00386 -1.15802 D14 2.99976 0.00000 -0.00003 0.00389 0.00386 3.00362 D15 0.96817 0.00001 -0.00002 0.00353 0.00351 0.97168 D16 3.08972 0.00005 -0.00003 0.00354 0.00351 3.09323 D17 0.96818 0.00001 -0.00002 0.00353 0.00351 0.97169 D18 -1.06341 0.00002 -0.00001 0.00316 0.00315 -1.06025 D19 0.96077 0.00009 -0.00005 0.00347 0.00342 0.96419 D20 3.09094 0.00005 -0.00003 0.00306 0.00303 3.09398 D21 -1.16043 0.00004 -0.00004 0.00331 0.00327 -1.15716 D22 -1.16051 0.00004 -0.00004 0.00333 0.00329 -1.15722 D23 0.96966 0.00000 -0.00001 0.00292 0.00291 0.97256 D24 3.00147 -0.00001 -0.00002 0.00317 0.00315 3.00462 D25 3.09105 0.00005 -0.00003 0.00297 0.00294 3.09399 D26 -1.06197 0.00001 0.00000 0.00256 0.00256 -1.05941 D27 0.96985 0.00000 -0.00001 0.00281 0.00280 0.97264 D28 -0.96093 -0.00009 0.00005 -0.00342 -0.00336 -0.96429 D29 1.16035 -0.00004 0.00004 -0.00330 -0.00327 1.15709 D30 -3.09112 -0.00005 0.00003 -0.00299 -0.00296 -3.09408 D31 -3.09109 -0.00005 0.00003 -0.00302 -0.00299 -3.09408 D32 -0.96981 -0.00001 0.00002 -0.00291 -0.00289 -0.97270 D33 1.06191 -0.00001 0.00001 -0.00259 -0.00259 1.05932 D34 1.16034 -0.00004 0.00004 -0.00331 -0.00327 1.15707 D35 -3.00156 0.00000 0.00002 -0.00320 -0.00317 -3.00473 D36 -0.96985 0.00000 0.00002 -0.00288 -0.00287 -0.97271 D37 0.96051 0.00009 -0.00005 0.00358 0.00352 0.96404 D38 3.09078 0.00005 -0.00003 0.00307 0.00304 3.09382 D39 -1.16082 0.00004 -0.00004 0.00344 0.00341 -1.15741 D40 -1.16069 0.00004 -0.00004 0.00340 0.00336 -1.15733 D41 0.96958 0.00000 -0.00001 0.00289 0.00287 0.97246 D42 3.00117 -0.00001 -0.00002 0.00327 0.00324 3.00441 D43 3.09072 0.00005 -0.00003 0.00313 0.00310 3.09382 D44 -1.06219 0.00001 0.00000 0.00262 0.00262 -1.05958 D45 0.96939 0.00000 -0.00001 0.00300 0.00298 0.97238 D46 -0.95984 -0.00009 0.00005 -0.00385 -0.00379 -0.96363 D47 1.16165 -0.00004 0.00004 -0.00381 -0.00377 1.15788 D48 -3.08994 -0.00005 0.00003 -0.00343 -0.00340 -3.09334 D49 -3.09010 -0.00005 0.00003 -0.00335 -0.00332 -3.09342 D50 -0.96862 -0.00001 0.00002 -0.00331 -0.00329 -0.97191 D51 1.06298 -0.00001 0.00001 -0.00293 -0.00293 1.06006 D52 1.16150 -0.00004 0.00004 -0.00372 -0.00368 1.15783 D53 -3.00019 0.00000 0.00003 -0.00368 -0.00365 -3.00384 D54 -0.96859 -0.00001 0.00002 -0.00330 -0.00329 -0.97188 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006222 0.001800 NO RMS Displacement 0.001944 0.001200 NO Predicted change in Energy=-3.660020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581745 0.964895 -1.509305 2 6 0 -0.046186 0.963778 -1.508920 3 6 0 0.512548 2.394085 -1.508408 4 6 0 -0.044657 3.209872 -0.332802 5 6 0 -1.580218 3.211238 -0.333280 6 6 0 -2.139257 1.781057 -0.334133 7 1 0 1.616409 2.367291 -1.458677 8 1 0 0.325853 0.418028 -0.620891 9 1 0 0.330304 0.412617 -2.389945 10 1 0 -1.953909 1.383761 -2.463696 11 1 0 -1.959125 -0.072831 -1.459741 12 1 0 0.327358 2.790393 0.621378 13 1 0 0.332978 4.247512 -0.381811 14 1 0 -1.956654 3.762258 0.547863 15 1 0 -1.952137 3.757257 -1.221194 16 1 0 -1.885779 1.281239 0.620191 17 1 0 -3.243102 1.808224 -0.384590 18 1 0 0.258250 2.893880 -2.462530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535560 0.000000 3 C 2.535478 1.535566 0.000000 4 C 2.964240 2.535388 1.535590 0.000000 5 C 2.535566 2.964196 2.535416 1.535561 0.000000 6 C 1.535568 2.535550 2.964253 2.535520 1.535560 7 H 3.492487 2.176372 1.105305 2.176391 3.492447 8 H 2.174229 1.106730 2.174245 2.831018 3.393795 9 H 2.176344 1.105318 2.176358 3.492430 3.963867 10 H 1.106715 2.174256 2.831385 3.394206 2.831606 11 H 1.105327 2.176307 3.492451 3.963751 3.492506 12 H 3.393660 2.830941 2.174246 1.106715 2.174242 13 H 3.963960 3.492427 2.176386 1.105308 2.176358 14 H 3.492525 3.963803 3.492435 2.176335 1.105323 15 H 2.831517 3.393960 2.831149 2.174247 1.106730 16 H 2.174227 2.831606 3.394308 2.831528 2.174252 17 H 2.176303 3.492489 3.963724 3.492471 2.176297 18 H 2.831114 2.174247 1.106712 2.174246 2.830969 6 7 8 9 10 6 C 0.000000 7 H 3.964000 0.000000 8 H 2.831404 2.483353 0.000000 9 H 3.492524 2.518347 1.769068 0.000000 10 H 2.174221 3.837260 3.086403 2.483182 0.000000 11 H 2.176314 4.328815 2.483090 2.518417 1.769072 12 H 2.831246 2.483404 2.677938 3.836912 4.086622 13 H 3.492509 2.518346 3.836946 4.328859 4.214874 14 H 2.176331 4.328847 4.214225 5.008092 3.837543 15 H 2.174226 3.837046 4.086570 4.214515 2.679048 16 H 1.106709 4.215034 2.678942 3.837505 3.086343 17 H 1.105332 5.008100 3.837437 4.328788 2.482916 18 H 3.393595 1.769071 3.086429 2.483370 2.678452 11 12 13 14 15 11 H 0.000000 12 H 4.213920 0.000000 13 H 5.008097 1.769072 0.000000 14 H 4.328786 2.483272 2.518369 0.000000 15 H 3.837516 3.086422 2.483277 1.769070 0.000000 16 H 2.482943 2.678717 3.837403 2.483084 3.086384 17 H 2.518515 3.837293 4.328797 2.518465 2.482988 18 H 3.837149 3.086418 2.483403 3.836971 2.678087 16 17 18 16 H 0.000000 17 H 1.769075 0.000000 18 H 4.086641 4.213782 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.176240 -0.871469 -0.231744 2 6 0 0.166609 -1.454326 0.231913 3 6 0 1.342765 -0.582919 -0.232059 4 6 0 1.176243 0.871364 0.232016 5 6 0 -0.166482 1.454360 -0.231830 6 6 0 -1.342824 0.582983 0.231706 7 1 0 2.292612 -0.995289 0.154518 8 1 0 0.176121 -1.536249 1.335565 9 1 0 0.284389 -2.483030 -0.154899 10 1 0 -1.242826 -0.920870 -1.335349 11 1 0 -2.008099 -1.487752 0.155495 12 1 0 1.242418 0.920245 1.335669 13 1 0 2.008250 1.487779 -0.154640 14 1 0 -0.284290 2.483000 0.155160 15 1 0 -0.175767 1.536503 -1.335469 16 1 0 -1.418971 0.616055 1.335297 17 1 0 -2.292434 0.995243 -0.155644 18 1 0 1.418172 -0.615590 -1.335716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2806549 4.2805814 2.4471134 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6960256189 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Cyclohexene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 -0.000001 -0.000001 0.039792 Ang= -4.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896956. 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) = -0.436760066836E-01 A.U. after 8 cycles NFock= 7 Conv=0.51D-08 -V/T= 0.9981 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 -0.000016484 0.000063991 -0.000068738 2 6 0.000018779 -0.000020826 0.000095301 3 6 -0.000068791 0.000038958 -0.000053739 4 6 0.000015763 -0.000077302 0.000055618 5 6 -0.000016195 0.000027201 -0.000094843 6 6 0.000051449 -0.000038111 0.000066384 7 1 0.000062261 0.000024344 -0.000046310 8 1 -0.000009506 0.000016011 0.000004049 9 1 0.000044482 -0.000065236 -0.000011697 10 1 0.000012852 0.000015488 0.000004686 11 1 -0.000047125 -0.000045660 -0.000050988 12 1 -0.000008279 -0.000011801 -0.000004847 13 1 0.000045537 0.000048727 0.000046782 14 1 -0.000045481 0.000065659 0.000010323 15 1 0.000012817 -0.000015521 -0.000004493 16 1 0.000020330 0.000004617 -0.000003381 17 1 -0.000058737 -0.000027656 0.000052531 18 1 -0.000013673 -0.000002885 0.000003361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095301 RMS 0.000042602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059506 RMS 0.000021557 Search for a local minimum. Step number 4 out of a maximum of 108 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 1 2 3 4 DE= -5.33D-06 DEPred=-3.66D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 8.4853D-01 7.3419D-02 Trust test= 1.46D+00 RLast= 2.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00425 0.00749 0.00750 0.02088 0.02088 Eigenvalues --- 0.03794 0.04106 0.04106 0.04752 0.04922 Eigenvalues --- 0.04922 0.04995 0.05630 0.05631 0.05846 Eigenvalues --- 0.06203 0.08173 0.08173 0.08233 0.08234 Eigenvalues --- 0.08235 0.08236 0.08239 0.08239 0.12105 Eigenvalues --- 0.12137 0.12138 0.16077 0.16077 0.21861 Eigenvalues --- 0.27452 0.29167 0.29328 0.29337 0.30835 Eigenvalues --- 0.30841 0.31192 0.31382 0.31385 0.31386 Eigenvalues --- 0.31388 0.31394 0.31465 0.31466 0.31470 Eigenvalues --- 0.31471 0.31475 0.45130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.00811199D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.82017 -0.82017 Iteration 1 RMS(Cart)= 0.00223767 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90179 0.00004 0.00005 0.00019 0.00023 2.90202 R2 2.90180 0.00005 -0.00001 0.00024 0.00022 2.90203 R3 2.09139 0.00000 0.00009 -0.00025 -0.00016 2.09123 R4 2.08877 0.00006 0.00053 -0.00029 0.00024 2.08900 R5 2.90180 0.00004 0.00006 0.00016 0.00022 2.90202 R6 2.09142 -0.00001 0.00008 -0.00027 -0.00019 2.09122 R7 2.08875 0.00006 0.00050 -0.00027 0.00024 2.08899 R8 2.90184 0.00003 0.00003 0.00013 0.00016 2.90200 R9 2.08872 0.00006 0.00055 -0.00029 0.00026 2.08898 R10 2.09138 0.00000 0.00013 -0.00028 -0.00014 2.09124 R11 2.90179 0.00004 0.00006 0.00017 0.00023 2.90202 R12 2.09139 0.00000 0.00013 -0.00028 -0.00015 2.09123 R13 2.08873 0.00006 0.00054 -0.00029 0.00026 2.08899 R14 2.90179 0.00005 0.00004 0.00020 0.00023 2.90202 R15 2.08876 0.00006 0.00050 -0.00027 0.00023 2.08899 R16 2.09142 -0.00001 0.00007 -0.00027 -0.00020 2.09122 R17 2.09138 0.00000 0.00011 -0.00025 -0.00015 2.09123 R18 2.08877 0.00006 0.00052 -0.00029 0.00023 2.08901 A1 1.94256 -0.00001 -0.00109 -0.00019 -0.00128 1.94128 A2 1.91428 0.00001 0.00036 -0.00022 0.00015 1.91443 A3 1.91848 0.00000 0.00024 0.00036 0.00060 1.91909 A4 1.91422 0.00001 0.00041 -0.00018 0.00023 1.91445 A5 1.91848 0.00000 0.00017 0.00042 0.00059 1.91908 A6 1.85374 -0.00001 -0.00004 -0.00019 -0.00023 1.85351 A7 1.94248 -0.00001 -0.00106 -0.00017 -0.00124 1.94124 A8 1.91423 0.00001 0.00041 -0.00020 0.00021 1.91444 A9 1.91854 0.00000 0.00017 0.00038 0.00056 1.91910 A10 1.91424 0.00001 0.00043 -0.00022 0.00021 1.91445 A11 1.91855 0.00000 0.00016 0.00037 0.00054 1.91909 A12 1.85373 -0.00001 -0.00005 -0.00017 -0.00022 1.85351 A13 1.94235 -0.00001 -0.00099 -0.00011 -0.00110 1.94125 A14 1.91859 0.00000 0.00019 0.00034 0.00053 1.91912 A15 1.91426 0.00001 0.00035 -0.00018 0.00016 1.91443 A16 1.91858 0.00000 0.00017 0.00034 0.00052 1.91910 A17 1.91423 0.00001 0.00042 -0.00022 0.00021 1.91444 A18 1.85377 -0.00001 -0.00009 -0.00018 -0.00027 1.85350 A19 1.94238 -0.00001 -0.00101 -0.00012 -0.00114 1.94125 A20 1.91423 0.00001 0.00045 -0.00023 0.00022 1.91445 A21 1.91857 0.00000 0.00016 0.00036 0.00052 1.91910 A22 1.91426 0.00001 0.00035 -0.00019 0.00017 1.91443 A23 1.91857 0.00000 0.00019 0.00035 0.00054 1.91911 A24 1.85377 -0.00001 -0.00008 -0.00018 -0.00026 1.85350 A25 1.94253 -0.00001 -0.00109 -0.00018 -0.00128 1.94125 A26 1.91852 0.00000 0.00018 0.00038 0.00056 1.91909 A27 1.91425 0.00001 0.00042 -0.00022 0.00020 1.91445 A28 1.91852 0.00000 0.00016 0.00040 0.00057 1.91909 A29 1.91422 0.00001 0.00042 -0.00020 0.00022 1.91445 A30 1.85373 -0.00001 -0.00004 -0.00017 -0.00021 1.85351 A31 1.94258 -0.00001 -0.00109 -0.00019 -0.00129 1.94129 A32 1.91424 0.00001 0.00040 -0.00019 0.00021 1.91444 A33 1.91846 0.00000 0.00019 0.00042 0.00061 1.91908 A34 1.91428 0.00001 0.00036 -0.00021 0.00014 1.91442 A35 1.91847 0.00000 0.00025 0.00037 0.00062 1.91908 A36 1.85375 -0.00001 -0.00004 -0.00019 -0.00024 1.85351 D1 -0.96380 -0.00002 -0.00301 -0.00047 -0.00348 -0.96728 D2 1.15762 -0.00001 -0.00290 -0.00099 -0.00389 1.15373 D3 -3.09360 -0.00002 -0.00262 -0.00109 -0.00371 -3.09732 D4 1.15769 -0.00001 -0.00297 -0.00097 -0.00394 1.15375 D5 -3.00408 0.00000 -0.00285 -0.00149 -0.00435 -3.00843 D6 -0.97212 -0.00001 -0.00257 -0.00159 -0.00417 -0.97629 D7 -3.09353 -0.00002 -0.00267 -0.00112 -0.00378 -3.09731 D8 -0.97211 -0.00001 -0.00255 -0.00164 -0.00419 -0.97630 D9 1.05985 -0.00002 -0.00227 -0.00174 -0.00401 1.05584 D10 0.96349 0.00003 0.00318 0.00055 0.00373 0.96722 D11 -1.15805 0.00002 0.00319 0.00107 0.00426 -1.15379 D12 3.09320 0.00002 0.00289 0.00117 0.00407 3.09727 D13 -1.15802 0.00002 0.00317 0.00107 0.00423 -1.15379 D14 3.00362 0.00001 0.00317 0.00159 0.00476 3.00838 D15 0.97168 0.00002 0.00288 0.00169 0.00457 0.97625 D16 3.09323 0.00002 0.00288 0.00116 0.00404 3.09726 D17 0.97169 0.00001 0.00288 0.00169 0.00456 0.97625 D18 -1.06025 0.00002 0.00259 0.00179 0.00437 -1.05588 D19 0.96419 0.00002 0.00280 0.00038 0.00318 0.96737 D20 3.09398 0.00002 0.00249 0.00097 0.00346 3.09744 D21 -1.15716 0.00001 0.00269 0.00085 0.00354 -1.15362 D22 -1.15722 0.00001 0.00270 0.00089 0.00359 -1.15363 D23 0.97256 0.00001 0.00238 0.00148 0.00387 0.97643 D24 3.00462 0.00000 0.00258 0.00136 0.00394 3.00856 D25 3.09399 0.00002 0.00241 0.00101 0.00343 3.09742 D26 -1.05941 0.00002 0.00210 0.00161 0.00370 -1.05570 D27 0.97264 0.00001 0.00230 0.00148 0.00378 0.97642 D28 -0.96429 -0.00002 -0.00276 -0.00036 -0.00312 -0.96741 D29 1.15709 -0.00001 -0.00268 -0.00083 -0.00351 1.15358 D30 -3.09408 -0.00002 -0.00243 -0.00097 -0.00340 -3.09748 D31 -3.09408 -0.00002 -0.00245 -0.00095 -0.00340 -3.09748 D32 -0.97270 -0.00001 -0.00237 -0.00142 -0.00379 -0.97649 D33 1.05932 -0.00002 -0.00212 -0.00156 -0.00368 1.05564 D34 1.15707 -0.00001 -0.00268 -0.00081 -0.00350 1.15358 D35 -3.00473 0.00000 -0.00260 -0.00128 -0.00389 -3.00862 D36 -0.97271 -0.00001 -0.00235 -0.00142 -0.00378 -0.97649 D37 0.96404 0.00002 0.00289 0.00041 0.00330 0.96734 D38 3.09382 0.00002 0.00249 0.00106 0.00355 3.09737 D39 -1.15741 0.00001 0.00279 0.00094 0.00373 -1.15368 D40 -1.15733 0.00001 0.00276 0.00091 0.00366 -1.15366 D41 0.97246 0.00001 0.00236 0.00155 0.00391 0.97637 D42 3.00441 0.00000 0.00266 0.00143 0.00409 3.00850 D43 3.09382 0.00002 0.00254 0.00102 0.00357 3.09739 D44 -1.05958 0.00002 0.00215 0.00167 0.00381 -1.05576 D45 0.97238 0.00001 0.00245 0.00155 0.00400 0.97637 D46 -0.96363 -0.00003 -0.00311 -0.00050 -0.00361 -0.96724 D47 1.15788 -0.00001 -0.00309 -0.00101 -0.00410 1.15378 D48 -3.09334 -0.00002 -0.00279 -0.00116 -0.00394 -3.09728 D49 -3.09342 -0.00002 -0.00272 -0.00114 -0.00386 -3.09728 D50 -0.97191 -0.00001 -0.00270 -0.00164 -0.00434 -0.97625 D51 1.06006 -0.00002 -0.00240 -0.00179 -0.00419 1.05587 D52 1.15783 -0.00002 -0.00302 -0.00104 -0.00406 1.15377 D53 -3.00384 0.00000 -0.00299 -0.00155 -0.00454 -3.00839 D54 -0.97188 -0.00001 -0.00270 -0.00169 -0.00439 -0.97627 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006904 0.001800 NO RMS Displacement 0.002239 0.001200 NO Predicted change in Energy=-1.850467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581857 0.965818 -1.510061 2 6 0 -0.046177 0.963646 -1.507849 3 6 0 0.511816 2.394365 -1.508979 4 6 0 -0.044672 3.209084 -0.332183 5 6 0 -1.580351 3.211322 -0.334412 6 6 0 -2.138423 1.780630 -0.333351 7 1 0 1.615942 2.368772 -1.461492 8 1 0 0.324621 0.419528 -0.618429 9 1 0 0.331599 0.410653 -2.387332 10 1 0 -1.952720 1.387105 -2.463794 11 1 0 -1.960673 -0.071646 -1.463207 12 1 0 0.326165 2.787656 0.621502 13 1 0 0.334216 4.246517 -0.378902 14 1 0 -1.958103 3.764289 0.545101 15 1 0 -1.951118 3.755501 -1.223805 16 1 0 -1.882125 1.281172 0.620319 17 1 0 -3.242550 1.806319 -0.381011 18 1 0 0.255339 2.893826 -2.462604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535683 0.000000 3 C 2.534604 1.535681 0.000000 4 C 2.963541 2.534597 1.535674 0.000000 5 C 2.534649 2.963561 2.534599 1.535683 0.000000 6 C 1.535686 2.534640 2.963535 2.534615 1.535684 7 H 3.492357 2.176963 1.105443 2.176948 3.492348 8 H 2.174419 1.106627 2.174420 2.828415 3.391710 9 H 2.176953 1.105444 2.176946 3.492339 3.964061 10 H 1.106630 2.174409 2.828460 3.391758 2.828550 11 H 1.105453 2.176951 3.492350 3.964021 3.492378 12 H 3.391638 2.828390 2.174419 1.106634 2.174413 13 H 3.964069 3.492343 2.176943 1.105444 2.176964 14 H 3.492377 3.964047 3.492340 2.176948 1.105447 15 H 2.828538 3.391745 2.828438 2.174419 1.106625 16 H 2.174427 2.828538 3.391765 2.828487 2.174410 17 H 2.176947 3.492372 3.964011 3.492357 2.176950 18 H 2.828399 2.174411 1.106635 2.174416 2.828385 6 7 8 9 10 6 C 0.000000 7 H 3.964072 0.000000 8 H 2.828507 2.485522 0.000000 9 H 3.492375 2.518124 1.768939 0.000000 10 H 2.174428 3.834531 3.086723 2.485441 0.000000 11 H 2.176946 4.329875 2.485451 2.518160 1.768952 12 H 2.828434 2.485529 2.673099 3.834482 4.083371 13 H 3.492365 2.518085 3.834489 4.329855 4.213441 14 H 2.176947 4.329860 4.213319 5.008870 3.834643 15 H 2.174421 3.834505 4.083403 4.213383 2.673364 16 H 1.106632 4.213465 2.673323 3.834624 3.086740 17 H 1.105454 5.008867 3.834614 4.329867 2.485436 18 H 3.391610 1.768939 3.086735 2.485484 2.673151 11 12 13 14 15 11 H 0.000000 12 H 4.213223 0.000000 13 H 5.008868 1.768940 0.000000 14 H 4.329862 2.485464 2.518144 0.000000 15 H 3.834639 3.086730 2.485499 1.768942 0.000000 16 H 2.485431 2.673208 3.834564 2.485418 3.086723 17 H 2.518156 3.834551 4.329876 2.518161 2.485440 18 H 3.834518 3.086746 2.485519 3.834491 2.673118 16 17 18 16 H 0.000000 17 H 1.768954 0.000000 18 H 4.083359 4.213186 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 0.861872 -1.182636 -0.232827 2 6 0 1.455126 0.155086 0.232868 3 6 0 0.593255 1.337693 -0.232894 4 6 0 -0.861839 1.182635 0.232887 5 6 0 -1.455134 -0.155054 -0.232851 6 6 0 -0.593277 -1.337712 0.232817 7 1 0 1.013464 2.285216 0.151330 8 1 0 1.534680 0.163592 1.336599 9 1 0 2.485776 0.264927 -0.151451 10 1 0 0.909068 -1.247337 -1.336555 11 1 0 1.472297 -2.020279 0.151573 12 1 0 -0.908915 1.247246 1.336629 13 1 0 -1.472286 2.020317 -0.151364 14 1 0 -2.485772 -0.264888 0.151512 15 1 0 -1.534737 -0.163504 -1.336577 16 1 0 -0.625772 -1.410924 1.336546 17 1 0 -1.013467 -2.285181 -0.151596 18 1 0 0.625654 1.410748 -1.336640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2816851 4.2816428 2.4488304 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7090255286 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Cyclohexene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709877 -0.000001 -0.000001 -0.704325 Ang= -89.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896956. 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) = -0.436779334072E-01 A.U. after 8 cycles NFock= 7 Conv=0.52D-08 -V/T= 0.9981 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 -0.000007214 -0.000076078 0.000042357 2 6 0.000004914 -0.000007683 -0.000083028 3 6 0.000071705 -0.000021479 0.000035625 4 6 0.000005295 0.000074714 -0.000036409 5 6 -0.000005222 0.000007112 0.000084992 6 6 -0.000073370 0.000021002 -0.000041595 7 1 -0.000037812 0.000004012 -0.000009662 8 1 0.000005938 -0.000008315 0.000024843 9 1 -0.000009143 0.000012153 0.000036257 10 1 -0.000006351 0.000015513 -0.000019033 11 1 0.000009876 0.000041077 -0.000011259 12 1 0.000005871 -0.000014470 0.000018786 13 1 -0.000010331 -0.000036790 0.000010222 14 1 0.000008602 -0.000012855 -0.000037578 15 1 -0.000005895 0.000008521 -0.000025449 16 1 0.000011914 -0.000011070 0.000018286 17 1 0.000042246 -0.000005818 0.000011228 18 1 -0.000011021 0.000010453 -0.000018584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084992 RMS 0.000032581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042815 RMS 0.000011843 Search for a local minimum. Step number 5 out of a maximum of 108 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 1 2 3 4 5 DE= -1.93D-06 DEPred=-1.85D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 8.4853D-01 8.6582D-02 Trust test= 1.04D+00 RLast= 2.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00388 0.00751 0.00751 0.02089 0.02089 Eigenvalues --- 0.03799 0.04112 0.04112 0.04793 0.04923 Eigenvalues --- 0.04923 0.04996 0.05636 0.05636 0.06009 Eigenvalues --- 0.06192 0.08161 0.08161 0.08223 0.08224 Eigenvalues --- 0.08225 0.08225 0.08229 0.08229 0.12097 Eigenvalues --- 0.12130 0.12130 0.16056 0.16056 0.21859 Eigenvalues --- 0.26481 0.29153 0.29326 0.29330 0.30835 Eigenvalues --- 0.30841 0.31381 0.31385 0.31385 0.31387 Eigenvalues --- 0.31393 0.31463 0.31466 0.31469 0.31470 Eigenvalues --- 0.31475 0.32348 0.44995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.96554055D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18079 -0.33169 0.15090 Iteration 1 RMS(Cart)= 0.00018405 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90202 0.00001 0.00003 0.00001 0.00004 2.90206 R2 2.90203 0.00001 0.00004 -0.00002 0.00002 2.90205 R3 2.09123 0.00002 -0.00005 0.00012 0.00008 2.09131 R4 2.08900 -0.00004 -0.00005 -0.00010 -0.00015 2.08885 R5 2.90202 0.00001 0.00003 0.00002 0.00005 2.90206 R6 2.09122 0.00003 -0.00005 0.00013 0.00008 2.09131 R7 2.08899 -0.00004 -0.00005 -0.00009 -0.00014 2.08885 R8 2.90200 0.00002 0.00002 0.00004 0.00006 2.90206 R9 2.08898 -0.00004 -0.00005 -0.00008 -0.00014 2.08885 R10 2.09124 0.00002 -0.00005 0.00013 0.00008 2.09131 R11 2.90202 0.00001 0.00003 0.00001 0.00004 2.90206 R12 2.09123 0.00002 -0.00005 0.00013 0.00008 2.09131 R13 2.08899 -0.00004 -0.00005 -0.00008 -0.00014 2.08885 R14 2.90202 0.00001 0.00004 0.00000 0.00004 2.90206 R15 2.08899 -0.00004 -0.00005 -0.00009 -0.00014 2.08885 R16 2.09122 0.00003 -0.00005 0.00013 0.00009 2.09130 R17 2.09123 0.00002 -0.00005 0.00012 0.00008 2.09131 R18 2.08901 -0.00004 -0.00005 -0.00010 -0.00015 2.08885 A1 1.94128 0.00000 -0.00003 -0.00002 -0.00005 1.94123 A2 1.91443 0.00000 -0.00004 -0.00001 -0.00005 1.91438 A3 1.91909 0.00000 0.00006 0.00003 0.00010 1.91918 A4 1.91445 0.00000 -0.00003 -0.00004 -0.00007 1.91438 A5 1.91908 0.00000 0.00008 0.00002 0.00010 1.91917 A6 1.85351 0.00000 -0.00003 0.00001 -0.00003 1.85349 A7 1.94124 0.00000 -0.00003 0.00000 -0.00003 1.94121 A8 1.91444 0.00000 -0.00004 -0.00003 -0.00006 1.91438 A9 1.91910 0.00000 0.00007 0.00002 0.00009 1.91919 A10 1.91445 0.00000 -0.00004 -0.00002 -0.00006 1.91438 A11 1.91909 0.00000 0.00007 0.00003 0.00010 1.91919 A12 1.85351 0.00000 -0.00003 0.00001 -0.00003 1.85348 A13 1.94125 0.00000 -0.00002 -0.00002 -0.00003 1.94121 A14 1.91912 0.00000 0.00006 0.00002 0.00008 1.91920 A15 1.91443 0.00000 -0.00003 -0.00002 -0.00006 1.91437 A16 1.91910 0.00000 0.00006 0.00003 0.00009 1.91920 A17 1.91444 0.00000 -0.00004 -0.00002 -0.00006 1.91438 A18 1.85350 0.00000 -0.00003 0.00001 -0.00002 1.85348 A19 1.94125 0.00000 -0.00002 -0.00002 -0.00003 1.94121 A20 1.91445 0.00000 -0.00004 -0.00002 -0.00006 1.91438 A21 1.91910 0.00000 0.00006 0.00003 0.00010 1.91919 A22 1.91443 0.00000 -0.00003 -0.00002 -0.00006 1.91437 A23 1.91911 0.00000 0.00006 0.00002 0.00008 1.91919 A24 1.85350 0.00000 -0.00003 0.00001 -0.00002 1.85348 A25 1.94125 0.00000 -0.00003 -0.00001 -0.00004 1.94122 A26 1.91909 0.00000 0.00007 0.00003 0.00010 1.91918 A27 1.91445 0.00000 -0.00004 -0.00002 -0.00006 1.91438 A28 1.91909 0.00000 0.00007 0.00002 0.00010 1.91918 A29 1.91445 0.00000 -0.00004 -0.00003 -0.00007 1.91438 A30 1.85351 0.00000 -0.00003 0.00001 -0.00003 1.85349 A31 1.94129 0.00000 -0.00003 -0.00003 -0.00006 1.94123 A32 1.91444 0.00000 -0.00004 -0.00003 -0.00007 1.91438 A33 1.91908 0.00000 0.00007 0.00002 0.00010 1.91917 A34 1.91442 0.00000 -0.00004 -0.00001 -0.00005 1.91438 A35 1.91908 0.00000 0.00007 0.00003 0.00010 1.91918 A36 1.85351 0.00000 -0.00003 0.00001 -0.00002 1.85349 D1 -0.96728 0.00001 -0.00007 -0.00006 -0.00013 -0.96741 D2 1.15373 0.00000 -0.00017 -0.00011 -0.00028 1.15345 D3 -3.09732 0.00000 -0.00019 -0.00011 -0.00030 -3.09761 D4 1.15375 0.00000 -0.00017 -0.00012 -0.00029 1.15346 D5 -3.00843 0.00000 -0.00026 -0.00017 -0.00043 -3.00886 D6 -0.97629 0.00000 -0.00028 -0.00017 -0.00045 -0.97674 D7 -3.09731 0.00000 -0.00019 -0.00010 -0.00029 -3.09760 D8 -0.97630 0.00000 -0.00029 -0.00015 -0.00044 -0.97674 D9 1.05584 -0.00001 -0.00031 -0.00015 -0.00045 1.05538 D10 0.96722 -0.00001 0.00009 0.00008 0.00017 0.96739 D11 -1.15379 0.00000 0.00018 0.00013 0.00031 -1.15348 D12 3.09727 0.00000 0.00020 0.00012 0.00032 3.09759 D13 -1.15379 0.00000 0.00018 0.00013 0.00031 -1.15348 D14 3.00838 0.00000 0.00028 0.00017 0.00045 3.00883 D15 0.97625 0.00000 0.00030 0.00017 0.00046 0.97672 D16 3.09726 0.00000 0.00020 0.00012 0.00033 3.09759 D17 0.97625 0.00000 0.00030 0.00017 0.00047 0.97672 D18 -1.05588 0.00001 0.00031 0.00016 0.00048 -1.05540 D19 0.96737 -0.00001 0.00006 0.00001 0.00007 0.96745 D20 3.09744 0.00000 0.00017 0.00006 0.00023 3.09766 D21 -1.15362 0.00000 0.00015 0.00007 0.00021 -1.15341 D22 -1.15363 0.00000 0.00015 0.00007 0.00022 -1.15342 D23 0.97643 0.00000 0.00026 0.00011 0.00037 0.97680 D24 3.00856 0.00000 0.00024 0.00012 0.00036 3.00891 D25 3.09742 0.00000 0.00018 0.00006 0.00023 3.09765 D26 -1.05570 0.00001 0.00028 0.00010 0.00038 -1.05532 D27 0.97642 0.00000 0.00026 0.00011 0.00037 0.97679 D28 -0.96741 0.00001 -0.00006 0.00001 -0.00005 -0.96746 D29 1.15358 0.00000 -0.00014 -0.00005 -0.00019 1.15339 D30 -3.09748 0.00000 -0.00017 -0.00003 -0.00020 -3.09767 D31 -3.09748 0.00000 -0.00016 -0.00003 -0.00019 -3.09768 D32 -0.97649 0.00000 -0.00025 -0.00008 -0.00033 -0.97682 D33 1.05564 0.00000 -0.00028 -0.00006 -0.00034 1.05530 D34 1.15358 0.00000 -0.00014 -0.00005 -0.00019 1.15339 D35 -3.00862 0.00000 -0.00022 -0.00010 -0.00032 -3.00894 D36 -0.97649 0.00000 -0.00025 -0.00008 -0.00033 -0.97682 D37 0.96734 -0.00001 0.00006 0.00003 0.00010 0.96743 D38 3.09737 0.00000 0.00018 0.00008 0.00026 3.09763 D39 -1.15368 0.00000 0.00016 0.00009 0.00025 -1.15344 D40 -1.15366 0.00000 0.00015 0.00008 0.00024 -1.15343 D41 0.97637 0.00000 0.00027 0.00013 0.00040 0.97677 D42 3.00850 0.00000 0.00025 0.00014 0.00039 3.00889 D43 3.09739 0.00000 0.00018 0.00008 0.00025 3.09764 D44 -1.05576 0.00001 0.00029 0.00012 0.00042 -1.05535 D45 0.97637 0.00000 0.00027 0.00013 0.00040 0.97678 D46 -0.96724 0.00001 -0.00008 -0.00007 -0.00015 -0.96740 D47 1.15378 0.00000 -0.00017 -0.00014 -0.00031 1.15347 D48 -3.09728 0.00000 -0.00020 -0.00011 -0.00031 -3.09759 D49 -3.09728 0.00000 -0.00020 -0.00012 -0.00032 -3.09759 D50 -0.97625 0.00000 -0.00029 -0.00018 -0.00047 -0.97672 D51 1.05587 -0.00001 -0.00032 -0.00016 -0.00047 1.05540 D52 1.15377 0.00000 -0.00018 -0.00012 -0.00030 1.15347 D53 -3.00839 0.00000 -0.00027 -0.00019 -0.00046 -3.00884 D54 -0.97627 0.00000 -0.00030 -0.00016 -0.00046 -0.97672 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.887077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5357 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1066 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1055 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1066 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1054 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5357 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1054 -DE/DX = 0.0 ! ! R10 R(3,18) 1.1066 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5357 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1066 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1054 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5357 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1054 -DE/DX = 0.0 ! ! R16 R(5,15) 1.1066 -DE/DX = 0.0 ! ! R17 R(6,16) 1.1066 -DE/DX = 0.0 ! ! R18 R(6,17) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.2272 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6886 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.9555 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6898 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.9549 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.1985 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2251 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6895 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.9562 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6898 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.9559 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.1983 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2252 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.9572 -DE/DX = 0.0 ! ! A15 A(2,3,18) 109.6886 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.9565 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.6894 -DE/DX = 0.0 ! ! A18 A(7,3,18) 106.1978 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2252 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.6897 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.9561 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.6887 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.9571 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.1979 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2257 -DE/DX = 0.0 ! ! A26 A(4,5,14) 109.9557 -DE/DX = 0.0 ! ! A27 A(4,5,15) 109.6897 -DE/DX = 0.0 ! ! A28 A(6,5,14) 109.9555 -DE/DX = 0.0 ! ! A29 A(6,5,15) 109.6897 -DE/DX = 0.0 ! ! A30 A(14,5,15) 106.1985 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.2277 -DE/DX = 0.0 ! ! A32 A(1,6,16) 109.6896 -DE/DX = 0.0 ! ! A33 A(1,6,17) 109.955 -DE/DX = 0.0 ! ! A34 A(5,6,16) 109.6885 -DE/DX = 0.0 ! ! A35 A(5,6,17) 109.9553 -DE/DX = 0.0 ! ! A36 A(16,6,17) 106.1985 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.4209 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 66.1041 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -177.4631 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 66.105 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -172.3701 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -55.9372 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -177.4628 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -55.9379 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 60.4949 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.4178 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -66.1073 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) 177.4603 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -66.1073 -DE/DX = 0.0 ! ! D14 D(10,1,6,16) 172.3676 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 55.9352 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 177.4601 -DE/DX = 0.0 ! ! D17 D(11,1,6,16) 55.935 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) -60.4974 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.4264 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 177.4701 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) -66.0976 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -66.0984 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 55.9454 -DE/DX = 0.0 ! ! D24 D(8,2,3,18) 172.3776 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 177.4688 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -60.4874 -DE/DX = 0.0 ! ! D27 D(9,2,3,18) 55.9448 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.4285 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 66.0953 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -177.4723 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) -177.4727 -DE/DX = 0.0 ! ! D32 D(7,3,4,12) -55.9489 -DE/DX = 0.0 ! ! D33 D(7,3,4,13) 60.4835 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) 66.095 -DE/DX = 0.0 ! ! D35 D(18,3,4,12) -172.3812 -DE/DX = 0.0 ! ! D36 D(18,3,4,13) -55.9488 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.4243 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) 177.4661 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) -66.1011 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -66.1001 -DE/DX = 0.0 ! ! D41 D(12,4,5,14) 55.9417 -DE/DX = 0.0 ! ! D42 D(12,4,5,15) 172.3745 -DE/DX = 0.0 ! ! D43 D(13,4,5,6) 177.4675 -DE/DX = 0.0 ! ! D44 D(13,4,5,14) -60.4907 -DE/DX = 0.0 ! ! D45 D(13,4,5,15) 55.9421 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.419 -DE/DX = 0.0 ! ! D47 D(4,5,6,16) 66.1068 -DE/DX = 0.0 ! ! D48 D(4,5,6,17) -177.4613 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) -177.4609 -DE/DX = 0.0 ! ! D50 D(14,5,6,16) -55.9351 -DE/DX = 0.0 ! ! D51 D(14,5,6,17) 60.4968 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) 66.1063 -DE/DX = 0.0 ! ! D53 D(15,5,6,16) -172.3678 -DE/DX = 0.0 ! ! D54 D(15,5,6,17) -55.9359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581857 0.965818 -1.510061 2 6 0 -0.046177 0.963646 -1.507849 3 6 0 0.511816 2.394365 -1.508979 4 6 0 -0.044672 3.209084 -0.332183 5 6 0 -1.580351 3.211322 -0.334412 6 6 0 -2.138423 1.780630 -0.333351 7 1 0 1.615942 2.368772 -1.461492 8 1 0 0.324621 0.419528 -0.618429 9 1 0 0.331599 0.410653 -2.387332 10 1 0 -1.952720 1.387105 -2.463794 11 1 0 -1.960673 -0.071646 -1.463207 12 1 0 0.326165 2.787656 0.621502 13 1 0 0.334216 4.246517 -0.378902 14 1 0 -1.958103 3.764289 0.545101 15 1 0 -1.951118 3.755501 -1.223805 16 1 0 -1.882125 1.281172 0.620319 17 1 0 -3.242550 1.806319 -0.381011 18 1 0 0.255339 2.893826 -2.462604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535683 0.000000 3 C 2.534604 1.535681 0.000000 4 C 2.963541 2.534597 1.535674 0.000000 5 C 2.534649 2.963561 2.534599 1.535683 0.000000 6 C 1.535686 2.534640 2.963535 2.534615 1.535684 7 H 3.492357 2.176963 1.105443 2.176948 3.492348 8 H 2.174419 1.106627 2.174420 2.828415 3.391710 9 H 2.176953 1.105444 2.176946 3.492339 3.964061 10 H 1.106630 2.174409 2.828460 3.391758 2.828550 11 H 1.105453 2.176951 3.492350 3.964021 3.492378 12 H 3.391638 2.828390 2.174419 1.106634 2.174413 13 H 3.964069 3.492343 2.176943 1.105444 2.176964 14 H 3.492377 3.964047 3.492340 2.176948 1.105447 15 H 2.828538 3.391745 2.828438 2.174419 1.106625 16 H 2.174427 2.828538 3.391765 2.828487 2.174410 17 H 2.176947 3.492372 3.964011 3.492357 2.176950 18 H 2.828399 2.174411 1.106635 2.174416 2.828385 6 7 8 9 10 6 C 0.000000 7 H 3.964072 0.000000 8 H 2.828507 2.485522 0.000000 9 H 3.492375 2.518124 1.768939 0.000000 10 H 2.174428 3.834531 3.086723 2.485441 0.000000 11 H 2.176946 4.329875 2.485451 2.518160 1.768952 12 H 2.828434 2.485529 2.673099 3.834482 4.083371 13 H 3.492365 2.518085 3.834489 4.329855 4.213441 14 H 2.176947 4.329860 4.213319 5.008870 3.834643 15 H 2.174421 3.834505 4.083403 4.213383 2.673364 16 H 1.106632 4.213465 2.673323 3.834624 3.086740 17 H 1.105454 5.008867 3.834614 4.329867 2.485436 18 H 3.391610 1.768939 3.086735 2.485484 2.673151 11 12 13 14 15 11 H 0.000000 12 H 4.213223 0.000000 13 H 5.008868 1.768940 0.000000 14 H 4.329862 2.485464 2.518144 0.000000 15 H 3.834639 3.086730 2.485499 1.768942 0.000000 16 H 2.485431 2.673208 3.834564 2.485418 3.086723 17 H 2.518156 3.834551 4.329876 2.518161 2.485440 18 H 3.834518 3.086746 2.485519 3.834491 2.673118 16 17 18 16 H 0.000000 17 H 1.768954 0.000000 18 H 4.083359 4.213186 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 0.861872 -1.182636 -0.232827 2 6 0 1.455126 0.155086 0.232868 3 6 0 0.593255 1.337693 -0.232894 4 6 0 -0.861839 1.182635 0.232887 5 6 0 -1.455134 -0.155054 -0.232851 6 6 0 -0.593277 -1.337712 0.232817 7 1 0 1.013464 2.285216 0.151330 8 1 0 1.534680 0.163592 1.336599 9 1 0 2.485776 0.264927 -0.151451 10 1 0 0.909068 -1.247337 -1.336555 11 1 0 1.472297 -2.020279 0.151573 12 1 0 -0.908915 1.247246 1.336629 13 1 0 -1.472286 2.020317 -0.151364 14 1 0 -2.485772 -0.264888 0.151512 15 1 0 -1.534737 -0.163504 -1.336577 16 1 0 -0.625772 -1.410924 1.336546 17 1 0 -1.013467 -2.285181 -0.151596 18 1 0 0.625654 1.410748 -1.336640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2816851 4.2816428 2.4488304 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07799 -0.94520 -0.94520 -0.76824 -0.76823 Alpha occ. eigenvalues -- -0.69698 -0.59309 -0.54203 -0.53925 -0.53924 Alpha occ. eigenvalues -- -0.47612 -0.46901 -0.46901 -0.43210 -0.43210 Alpha occ. eigenvalues -- -0.39969 -0.39606 -0.39606 Alpha virt. eigenvalues -- 0.15577 0.15577 0.16451 0.17591 0.17591 Alpha virt. eigenvalues -- 0.18513 0.21826 0.21826 0.21977 0.22149 Alpha virt. eigenvalues -- 0.23101 0.23101 0.24139 0.24633 0.24658 Alpha virt. eigenvalues -- 0.24658 0.24773 0.24774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249059 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249061 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.249061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249061 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.249061 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249060 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.879676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.879675 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879675 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871263 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.879675 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.871265 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871265 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.879675 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871263 Mulliken charges: 1 1 C -0.249059 2 C -0.249061 3 C -0.249061 4 C -0.249061 5 C -0.249061 6 C -0.249060 7 H 0.120324 8 H 0.128736 9 H 0.120325 10 H 0.128735 11 H 0.120325 12 H 0.128737 13 H 0.120325 14 H 0.120325 15 H 0.128735 16 H 0.128735 17 H 0.120325 18 H 0.128737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C -0.000001 3 C 0.000001 4 C 0.000001 5 C -0.000001 6 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 N-N= 1.607090255286D+02 E-N=-2.770561979279D+02 KE=-2.267797699918D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C6H12|SJ1815|11-Dec-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Cyclohexe ne chair PM6 opt+freq||0,1|C,-1.5818568925,0.965817822,-1.5100613989|C ,-0.0461769323,0.9636456467,-1.5078491834|C,0.5118163372,2.3943649723, -1.508979449|C,-0.0446717409,3.2090835643,-0.3321833727|C,-1.580351009 6,3.2113223376,-0.3344121834|C,-2.1384227209,1.7806301067,-0.333351081 1|H,1.615942348,2.3687716145,-1.461492417|H,0.3246205181,0.4195282142, -0.6184288884|H,0.3315988149,0.4106528417,-2.3873318641|H,-1.952720217 2,1.3871049334,-2.4637943884|H,-1.9606728633,-0.0716455712,-1.46320735 68|H,0.3261651195,2.7876556672,0.6215023453|H,0.334215773,4.2465167497 ,-0.3789024671|H,-1.9581031041,3.7642893451,0.5451009485|H,-1.95111753 44,3.7555011222,-1.2238054279|H,-1.8821251478,1.2811722174,0.620319263 2|H,-3.2425502251,1.8063186968,-0.3810105778|H,0.2553394574,2.89382597 93,-2.4626038811||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0436779|RMS D=5.189e-009|RMSF=3.258e-005|Dipole=-0.0000184,-0.0000085,0.0000044|PG =C01 [X(C6H12)]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:20:20 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Cyclohexene opt+freq PM6.chk" ------------------------------ Cyclohexene chair PM6 opt+freq ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5818568925,0.965817822,-1.5100613989 C,0,-0.0461769323,0.9636456467,-1.5078491834 C,0,0.5118163372,2.3943649723,-1.508979449 C,0,-0.0446717409,3.2090835643,-0.3321833727 C,0,-1.5803510096,3.2113223376,-0.3344121834 C,0,-2.1384227209,1.7806301067,-0.3333510811 H,0,1.615942348,2.3687716145,-1.461492417 H,0,0.3246205181,0.4195282142,-0.6184288884 H,0,0.3315988149,0.4106528417,-2.3873318641 H,0,-1.9527202172,1.3871049334,-2.4637943884 H,0,-1.9606728633,-0.0716455712,-1.4632073568 H,0,0.3261651195,2.7876556672,0.6215023453 H,0,0.334215773,4.2465167497,-0.3789024671 H,0,-1.9581031041,3.7642893451,0.5451009485 H,0,-1.9511175344,3.7555011222,-1.2238054279 H,0,-1.8821251478,1.2811722174,0.6203192632 H,0,-3.2425502251,1.8063186968,-0.3810105778 H,0,0.2553394574,2.8938259793,-2.4626038811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5357 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1066 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1055 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5357 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1066 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1054 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5357 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1054 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.1066 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5357 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1066 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1054 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5357 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.1054 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.1066 calculate D2E/DX2 analytically ! ! R17 R(6,16) 1.1066 calculate D2E/DX2 analytically ! ! R18 R(6,17) 1.1055 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.2272 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.6886 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.9555 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.6898 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 109.9549 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.1985 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2251 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.6895 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.9562 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.6898 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.9559 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.1983 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.2252 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.9572 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 109.6886 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 109.9565 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.6894 calculate D2E/DX2 analytically ! ! A18 A(7,3,18) 106.1978 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.2252 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.6897 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.9561 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.6887 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.9571 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.1979 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.2257 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 109.9557 calculate D2E/DX2 analytically ! ! A27 A(4,5,15) 109.6897 calculate D2E/DX2 analytically ! ! A28 A(6,5,14) 109.9555 calculate D2E/DX2 analytically ! ! A29 A(6,5,15) 109.6897 calculate D2E/DX2 analytically ! ! A30 A(14,5,15) 106.1985 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.2277 calculate D2E/DX2 analytically ! ! A32 A(1,6,16) 109.6896 calculate D2E/DX2 analytically ! ! A33 A(1,6,17) 109.955 calculate D2E/DX2 analytically ! ! A34 A(5,6,16) 109.6885 calculate D2E/DX2 analytically ! ! A35 A(5,6,17) 109.9553 calculate D2E/DX2 analytically ! ! A36 A(16,6,17) 106.1985 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.4209 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 66.1041 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -177.4631 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 66.105 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -172.3701 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -55.9372 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -177.4628 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -55.9379 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 60.4949 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.4178 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,16) -66.1073 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) 177.4603 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -66.1073 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,16) 172.3676 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,17) 55.9352 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 177.4601 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,16) 55.935 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,17) -60.4974 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.4264 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 177.4701 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) -66.0976 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -66.0984 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 55.9454 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,18) 172.3776 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 177.4688 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -60.4874 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,18) 55.9448 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.4285 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 66.0953 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -177.4723 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,5) -177.4727 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,12) -55.9489 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,13) 60.4835 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,5) 66.095 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,12) -172.3812 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,13) -55.9488 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 55.4243 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,14) 177.4661 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,15) -66.1011 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,6) -66.1001 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,14) 55.9417 calculate D2E/DX2 analytically ! ! D42 D(12,4,5,15) 172.3745 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,6) 177.4675 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,14) -60.4907 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,15) 55.9421 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -55.419 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,16) 66.1068 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,17) -177.4613 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,1) -177.4609 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,16) -55.9351 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,17) 60.4968 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,1) 66.1063 calculate D2E/DX2 analytically ! ! D53 D(15,5,6,16) -172.3678 calculate D2E/DX2 analytically ! ! D54 D(15,5,6,17) -55.9359 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 -1.581857 0.965818 -1.510061 2 6 0 -0.046177 0.963646 -1.507849 3 6 0 0.511816 2.394365 -1.508979 4 6 0 -0.044672 3.209084 -0.332183 5 6 0 -1.580351 3.211322 -0.334412 6 6 0 -2.138423 1.780630 -0.333351 7 1 0 1.615942 2.368772 -1.461492 8 1 0 0.324621 0.419528 -0.618429 9 1 0 0.331599 0.410653 -2.387332 10 1 0 -1.952720 1.387105 -2.463794 11 1 0 -1.960673 -0.071646 -1.463207 12 1 0 0.326165 2.787656 0.621502 13 1 0 0.334216 4.246517 -0.378902 14 1 0 -1.958103 3.764289 0.545101 15 1 0 -1.951118 3.755501 -1.223805 16 1 0 -1.882125 1.281172 0.620319 17 1 0 -3.242550 1.806319 -0.381011 18 1 0 0.255339 2.893826 -2.462604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535683 0.000000 3 C 2.534604 1.535681 0.000000 4 C 2.963541 2.534597 1.535674 0.000000 5 C 2.534649 2.963561 2.534599 1.535683 0.000000 6 C 1.535686 2.534640 2.963535 2.534615 1.535684 7 H 3.492357 2.176963 1.105443 2.176948 3.492348 8 H 2.174419 1.106627 2.174420 2.828415 3.391710 9 H 2.176953 1.105444 2.176946 3.492339 3.964061 10 H 1.106630 2.174409 2.828460 3.391758 2.828550 11 H 1.105453 2.176951 3.492350 3.964021 3.492378 12 H 3.391638 2.828390 2.174419 1.106634 2.174413 13 H 3.964069 3.492343 2.176943 1.105444 2.176964 14 H 3.492377 3.964047 3.492340 2.176948 1.105447 15 H 2.828538 3.391745 2.828438 2.174419 1.106625 16 H 2.174427 2.828538 3.391765 2.828487 2.174410 17 H 2.176947 3.492372 3.964011 3.492357 2.176950 18 H 2.828399 2.174411 1.106635 2.174416 2.828385 6 7 8 9 10 6 C 0.000000 7 H 3.964072 0.000000 8 H 2.828507 2.485522 0.000000 9 H 3.492375 2.518124 1.768939 0.000000 10 H 2.174428 3.834531 3.086723 2.485441 0.000000 11 H 2.176946 4.329875 2.485451 2.518160 1.768952 12 H 2.828434 2.485529 2.673099 3.834482 4.083371 13 H 3.492365 2.518085 3.834489 4.329855 4.213441 14 H 2.176947 4.329860 4.213319 5.008870 3.834643 15 H 2.174421 3.834505 4.083403 4.213383 2.673364 16 H 1.106632 4.213465 2.673323 3.834624 3.086740 17 H 1.105454 5.008867 3.834614 4.329867 2.485436 18 H 3.391610 1.768939 3.086735 2.485484 2.673151 11 12 13 14 15 11 H 0.000000 12 H 4.213223 0.000000 13 H 5.008868 1.768940 0.000000 14 H 4.329862 2.485464 2.518144 0.000000 15 H 3.834639 3.086730 2.485499 1.768942 0.000000 16 H 2.485431 2.673208 3.834564 2.485418 3.086723 17 H 2.518156 3.834551 4.329876 2.518161 2.485440 18 H 3.834518 3.086746 2.485519 3.834491 2.673118 16 17 18 16 H 0.000000 17 H 1.768954 0.000000 18 H 4.083359 4.213186 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 0.861872 -1.182636 -0.232827 2 6 0 1.455126 0.155086 0.232868 3 6 0 0.593255 1.337693 -0.232894 4 6 0 -0.861839 1.182635 0.232887 5 6 0 -1.455134 -0.155054 -0.232851 6 6 0 -0.593277 -1.337712 0.232817 7 1 0 1.013464 2.285216 0.151330 8 1 0 1.534680 0.163592 1.336599 9 1 0 2.485776 0.264927 -0.151451 10 1 0 0.909068 -1.247337 -1.336555 11 1 0 1.472297 -2.020279 0.151573 12 1 0 -0.908915 1.247246 1.336629 13 1 0 -1.472286 2.020317 -0.151364 14 1 0 -2.485772 -0.264888 0.151512 15 1 0 -1.534737 -0.163504 -1.336577 16 1 0 -0.625772 -1.410924 1.336546 17 1 0 -1.013467 -2.285181 -0.151596 18 1 0 0.625654 1.410748 -1.336640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2816851 4.2816428 2.4488304 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7090255286 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Cyclohexene opt+freq PM6.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=896956. 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) = -0.436779334075E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 36 NOA= 18 NOB= 18 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=880491. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 57 RMS=1.83D-01 Max=1.37D+00 NDo= 57 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=1.64D-02 Max=7.58D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 57 RMS=1.93D-03 Max=1.40D-02 NDo= 57 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=1.65D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 57 RMS=3.27D-05 Max=2.23D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-06 Max=1.96D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 57 RMS=2.97D-07 Max=2.29D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 3 RMS=2.75D-08 Max=1.84D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=2.60D-09 Max=2.04D-08 NDo= 57 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 39.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07799 -0.94520 -0.94520 -0.76824 -0.76823 Alpha occ. eigenvalues -- -0.69698 -0.59309 -0.54203 -0.53925 -0.53924 Alpha occ. eigenvalues -- -0.47612 -0.46901 -0.46901 -0.43210 -0.43210 Alpha occ. eigenvalues -- -0.39969 -0.39606 -0.39606 Alpha virt. eigenvalues -- 0.15577 0.15577 0.16451 0.17591 0.17591 Alpha virt. eigenvalues -- 0.18513 0.21826 0.21826 0.21977 0.22149 Alpha virt. eigenvalues -- 0.23101 0.23101 0.24139 0.24633 0.24658 Alpha virt. eigenvalues -- 0.24658 0.24773 0.24774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249059 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249061 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.249061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249061 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.249061 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249059 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.879676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.879675 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879675 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871263 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.879675 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.871265 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871266 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.879675 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871263 Mulliken charges: 1 1 C -0.249059 2 C -0.249061 3 C -0.249061 4 C -0.249061 5 C -0.249061 6 C -0.249059 7 H 0.120324 8 H 0.128736 9 H 0.120325 10 H 0.128735 11 H 0.120325 12 H 0.128737 13 H 0.120325 14 H 0.120325 15 H 0.128735 16 H 0.128734 17 H 0.120325 18 H 0.128737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C -0.000001 3 C 0.000001 4 C 0.000001 5 C -0.000001 6 C 0.000000 APT charges: 1 1 C -0.221493 2 C -0.221502 3 C -0.221499 4 C -0.221499 5 C -0.221501 6 C -0.221493 7 H 0.108263 8 H 0.113233 9 H 0.108264 10 H 0.113229 11 H 0.108261 12 H 0.113233 13 H 0.108263 14 H 0.108264 15 H 0.113232 16 H 0.113229 17 H 0.108261 18 H 0.113233 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000003 2 C -0.000005 3 C -0.000003 4 C -0.000004 5 C -0.000005 6 C -0.000002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 N-N= 1.607090255286D+02 E-N=-2.770561979292D+02 KE=-2.267797699909D+01 Exact polarizability: 41.623 0.000 41.623 0.000 0.000 36.627 Approx polarizability: 27.274 0.000 27.275 0.000 0.000 26.571 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 --- -3.1802 -3.0303 -0.0057 -0.0027 -0.0018 1.5411 Low frequencies --- 195.0761 195.0812 319.1577 Diagonal vibrational polarizability: 2.6120870 2.6121086 4.1345214 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 -- 195.0761 195.0812 319.1577 Red. masses -- 1.7516 1.7516 1.5551 Frc consts -- 0.0393 0.0393 0.0933 IR Inten -- 0.4308 0.4308 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.07 0.04 -0.02 0.12 -0.03 0.04 -0.08 2 6 -0.04 0.00 0.14 0.00 0.05 0.00 -0.05 0.00 0.08 3 6 0.03 -0.04 -0.07 -0.04 -0.02 -0.12 -0.02 -0.04 -0.08 4 6 0.02 0.04 -0.07 0.04 -0.02 0.12 0.03 -0.04 0.08 5 6 -0.04 0.00 0.14 0.00 0.05 0.00 0.05 0.00 -0.08 6 6 0.03 -0.04 -0.07 -0.04 -0.02 -0.12 0.02 0.04 0.08 7 1 0.04 0.01 -0.20 0.00 0.05 -0.34 0.01 0.02 -0.28 8 1 -0.32 -0.03 0.16 -0.01 0.16 0.00 -0.26 -0.03 0.09 9 1 0.05 0.01 0.39 0.00 0.03 0.00 0.02 0.00 0.28 10 1 0.02 0.21 -0.08 0.23 -0.18 0.14 -0.15 0.21 -0.09 11 1 0.04 0.00 -0.20 -0.01 0.05 0.34 0.01 -0.02 -0.28 12 1 0.02 0.21 -0.08 0.23 -0.18 0.14 0.15 -0.21 0.09 13 1 0.04 0.00 -0.20 -0.01 0.05 0.34 -0.01 0.02 0.28 14 1 0.05 0.01 0.39 0.00 0.03 0.00 -0.02 0.00 -0.28 15 1 -0.32 -0.03 0.16 -0.01 0.16 0.00 0.26 0.03 -0.09 16 1 0.06 -0.20 -0.08 -0.19 -0.22 -0.13 0.11 0.24 0.09 17 1 0.04 0.01 -0.20 0.00 0.05 -0.34 -0.01 -0.02 0.28 18 1 0.06 -0.20 -0.08 -0.19 -0.22 -0.13 -0.11 -0.24 -0.09 4 5 6 A A A Frequencies -- 431.6242 431.6280 559.9379 Red. masses -- 3.1634 3.1634 1.4617 Frc consts -- 0.3472 0.3472 0.2700 IR Inten -- 0.0000 0.0000 25.5770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.12 0.05 -0.01 0.15 0.03 -0.05 0.07 0.02 2 6 -0.03 0.10 0.00 0.22 0.03 0.06 0.08 0.01 0.02 3 6 0.12 0.17 -0.05 0.04 -0.13 0.02 -0.03 -0.07 0.02 4 6 0.16 -0.12 -0.05 0.01 -0.15 -0.03 -0.05 0.07 0.02 5 6 0.03 -0.10 0.00 -0.22 -0.03 -0.06 0.08 0.01 0.02 6 6 -0.12 -0.17 0.05 -0.04 0.13 -0.02 -0.03 -0.07 0.02 7 1 0.02 0.14 0.13 -0.09 -0.03 -0.06 0.00 0.00 -0.23 8 1 -0.05 0.15 0.00 0.43 0.06 0.03 0.33 0.03 -0.01 9 1 0.00 -0.08 0.01 0.15 0.01 -0.14 0.00 0.00 -0.23 10 1 -0.28 0.24 0.02 -0.04 0.28 0.02 -0.19 0.27 -0.01 11 1 -0.04 0.13 -0.12 -0.11 0.03 -0.08 0.00 0.00 -0.23 12 1 0.28 -0.24 -0.02 0.04 -0.28 -0.02 -0.19 0.27 -0.01 13 1 0.04 -0.13 0.12 0.11 -0.03 0.08 0.00 0.00 -0.23 14 1 0.00 0.08 -0.01 -0.15 -0.01 0.14 0.00 0.00 -0.23 15 1 0.05 -0.15 0.00 -0.43 -0.06 -0.03 0.33 0.03 -0.01 16 1 -0.22 -0.33 0.03 -0.05 0.23 -0.01 -0.13 -0.30 -0.01 17 1 -0.02 -0.14 -0.13 0.09 0.03 0.06 0.00 0.00 -0.23 18 1 0.22 0.33 -0.03 0.05 -0.23 0.01 -0.13 -0.30 -0.01 7 8 9 A A A Frequencies -- 804.2900 804.2946 918.8845 Red. masses -- 1.4261 1.4261 1.3734 Frc consts -- 0.5435 0.5435 0.6833 IR Inten -- 0.0000 0.0000 24.2258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.05 -0.06 0.03 -0.06 -0.01 0.02 -0.05 2 6 0.07 0.01 -0.07 -0.01 0.05 0.01 -0.04 0.00 0.10 3 6 0.03 -0.04 -0.03 0.04 0.05 0.07 0.00 -0.02 -0.05 4 6 -0.01 -0.06 0.05 0.06 -0.03 0.06 -0.01 0.02 -0.05 5 6 -0.07 -0.01 0.07 0.01 -0.05 -0.01 -0.04 0.00 0.10 6 6 -0.03 0.04 0.03 -0.04 -0.05 -0.07 0.00 -0.02 -0.05 7 1 -0.03 -0.07 0.15 0.08 0.17 -0.34 -0.10 -0.04 0.14 8 1 -0.36 -0.05 -0.01 0.05 -0.05 0.00 0.35 0.04 0.04 9 1 0.20 0.02 0.37 -0.03 0.00 -0.04 -0.15 -0.02 -0.28 10 1 0.09 -0.21 -0.01 0.20 -0.22 -0.01 0.31 0.01 -0.02 11 1 -0.07 0.10 0.22 -0.10 0.13 0.30 -0.10 0.02 0.14 12 1 -0.09 0.21 0.01 -0.20 0.22 0.01 0.31 0.01 -0.02 13 1 0.07 -0.10 -0.22 0.10 -0.13 -0.30 -0.10 0.02 0.14 14 1 -0.20 -0.02 -0.37 0.03 0.00 0.04 -0.15 -0.02 -0.28 15 1 0.36 0.05 0.01 -0.05 0.05 0.00 0.35 0.04 0.04 16 1 -0.01 -0.15 0.00 0.16 0.30 -0.01 0.31 0.06 -0.02 17 1 0.03 0.07 -0.15 -0.08 -0.17 0.34 -0.10 -0.04 0.14 18 1 0.01 0.15 0.00 -0.16 -0.30 0.01 0.31 0.06 -0.02 10 11 12 A A A Frequencies -- 918.8860 919.7051 946.7631 Red. masses -- 1.3735 3.1875 2.0818 Frc consts -- 0.6833 1.5885 1.0994 IR Inten -- 24.2226 0.0028 33.8921 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.08 0.11 -0.15 0.00 -0.07 0.10 -0.03 2 6 0.00 0.01 0.00 0.18 0.02 0.00 0.12 0.01 -0.03 3 6 -0.02 -0.03 -0.08 0.07 0.17 0.00 -0.05 -0.11 -0.03 4 6 0.02 -0.03 0.08 -0.11 0.15 0.00 -0.07 0.10 -0.03 5 6 0.00 0.01 0.00 -0.18 -0.02 0.00 0.12 0.01 -0.03 6 6 -0.02 -0.03 -0.08 -0.07 -0.17 0.00 -0.05 -0.11 -0.03 7 1 -0.01 -0.14 0.24 0.10 0.22 -0.25 -0.09 -0.20 0.29 8 1 -0.03 0.29 0.00 -0.08 0.00 0.01 -0.14 -0.02 0.01 9 1 0.01 -0.08 0.00 0.24 0.02 0.26 0.21 0.02 0.29 10 1 -0.06 0.33 0.03 -0.05 0.07 -0.01 0.08 -0.12 0.01 11 1 0.04 -0.13 -0.24 0.14 -0.20 -0.26 -0.13 0.17 0.29 12 1 -0.06 0.33 0.03 0.05 -0.06 0.01 0.08 -0.12 0.01 13 1 0.05 -0.13 -0.25 -0.14 0.20 0.26 -0.13 0.17 0.29 14 1 0.01 -0.08 0.00 -0.24 -0.03 -0.26 0.21 0.02 0.29 15 1 -0.04 0.29 0.00 0.08 0.01 -0.01 -0.14 -0.02 0.01 16 1 -0.02 0.34 -0.03 0.03 0.08 0.01 0.06 0.13 0.01 17 1 -0.01 -0.14 0.24 -0.10 -0.23 0.26 -0.09 -0.20 0.29 18 1 -0.01 0.34 -0.03 -0.03 -0.07 -0.01 0.06 0.13 0.01 13 14 15 A A A Frequencies -- 977.1748 977.1758 1067.7089 Red. masses -- 1.9198 1.9198 1.0081 Frc consts -- 1.0801 1.0801 0.6771 IR Inten -- 11.8097 11.8094 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.02 -0.04 0.12 0.04 0.00 0.00 0.00 2 6 0.09 -0.07 0.03 -0.09 -0.07 -0.04 0.00 0.00 0.00 3 6 0.04 0.12 -0.05 0.10 -0.02 -0.01 0.00 0.00 0.00 4 6 -0.10 -0.02 0.02 -0.04 0.12 0.04 0.00 0.00 0.00 5 6 0.09 -0.07 0.03 -0.09 -0.07 -0.04 0.00 0.00 0.00 6 6 0.04 0.12 -0.05 0.10 -0.02 -0.01 0.00 0.00 0.00 7 1 -0.02 0.14 -0.12 0.48 -0.19 -0.02 0.20 -0.09 0.00 8 1 0.01 0.04 0.02 -0.02 0.03 -0.03 -0.04 0.34 0.00 9 1 0.12 -0.40 0.07 -0.06 -0.34 -0.09 0.02 -0.22 0.00 10 1 0.03 0.03 0.01 -0.02 0.00 0.03 0.28 0.20 0.00 11 1 -0.42 -0.25 0.04 0.09 0.20 0.11 -0.18 -0.13 0.00 12 1 0.03 0.03 0.01 -0.02 0.00 0.03 -0.28 -0.20 0.00 13 1 -0.42 -0.25 0.04 0.09 0.20 0.11 0.18 0.13 0.00 14 1 0.12 -0.40 0.07 -0.06 -0.34 -0.09 -0.02 0.22 0.00 15 1 0.01 0.04 0.02 -0.02 0.03 -0.03 0.04 -0.34 0.00 16 1 0.01 0.01 -0.04 -0.04 0.02 -0.01 0.31 -0.14 0.00 17 1 -0.02 0.14 -0.12 0.48 -0.19 -0.02 -0.20 0.09 0.00 18 1 0.01 0.01 -0.04 -0.04 0.02 -0.01 -0.31 0.14 0.00 16 17 18 A A A Frequencies -- 1089.3056 1139.6139 1139.6199 Red. masses -- 1.2286 1.1311 1.1311 Frc consts -- 0.8589 0.8655 0.8655 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 -0.02 -0.03 0.01 0.04 0.02 0.00 2 6 0.01 -0.06 0.00 0.00 0.06 0.00 -0.01 0.01 0.01 3 6 -0.05 0.02 0.00 0.02 -0.02 -0.01 0.05 -0.02 0.00 4 6 0.05 0.03 0.00 0.02 0.03 -0.01 -0.04 -0.02 0.00 5 6 0.01 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.01 -0.01 6 6 -0.05 0.02 0.00 -0.02 0.02 0.01 -0.05 0.02 0.00 7 1 0.30 -0.13 0.00 0.19 -0.09 0.01 0.47 -0.21 0.00 8 1 0.02 -0.23 0.00 0.01 -0.12 0.00 0.06 -0.01 0.01 9 1 -0.04 0.33 0.00 -0.06 0.55 0.00 -0.01 0.07 -0.01 10 1 0.19 0.14 0.00 0.03 0.08 0.01 -0.10 -0.03 0.00 11 1 -0.27 -0.20 0.00 -0.27 -0.20 0.00 0.36 0.26 0.00 12 1 0.19 0.14 0.00 -0.03 -0.08 -0.01 0.10 0.03 0.00 13 1 -0.27 -0.20 0.00 0.27 0.20 0.00 -0.36 -0.26 0.00 14 1 -0.04 0.33 0.00 0.06 -0.55 0.00 0.01 -0.07 0.01 15 1 0.02 -0.23 0.00 -0.01 0.12 0.00 -0.06 0.01 -0.01 16 1 -0.21 0.09 0.00 0.02 -0.07 0.01 0.11 -0.03 0.00 17 1 0.30 -0.13 0.00 -0.19 0.09 -0.01 -0.47 0.21 0.00 18 1 -0.21 0.09 0.00 -0.02 0.07 -0.01 -0.11 0.03 0.00 19 20 21 A A A Frequencies -- 1142.7703 1193.6875 1193.6949 Red. masses -- 2.6191 1.6187 1.6187 Frc consts -- 2.0152 1.3589 1.3589 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.15 -0.02 -0.08 -0.04 0.09 0.02 -0.03 2 6 -0.04 0.00 -0.15 0.00 0.11 0.01 -0.06 0.01 -0.05 3 6 -0.01 -0.03 0.15 0.01 -0.07 0.05 0.10 -0.02 -0.02 4 6 0.02 -0.03 -0.15 0.02 0.08 0.04 -0.09 -0.02 0.03 5 6 0.04 0.00 0.15 0.00 -0.11 -0.01 0.06 -0.01 0.05 6 6 0.01 0.03 -0.15 -0.01 0.07 -0.05 -0.10 0.02 0.02 7 1 0.02 0.05 -0.14 -0.02 -0.03 0.07 -0.01 0.02 -0.03 8 1 -0.33 -0.04 -0.08 -0.06 0.54 0.01 -0.03 0.07 -0.05 9 1 0.06 0.01 0.14 0.01 -0.02 0.01 -0.04 -0.01 -0.08 10 1 -0.20 0.27 0.08 -0.26 -0.21 -0.04 0.36 0.25 -0.03 11 1 0.03 -0.05 -0.14 0.03 -0.02 -0.06 0.00 -0.03 -0.05 12 1 0.20 -0.27 -0.08 0.26 0.21 0.04 -0.36 -0.25 0.03 13 1 -0.03 0.05 0.14 -0.03 0.02 0.06 0.00 0.03 0.05 14 1 -0.06 -0.01 -0.14 -0.01 0.02 -0.01 0.04 0.01 0.08 15 1 0.33 0.04 0.08 0.06 -0.54 -0.01 0.03 -0.07 0.05 16 1 0.14 0.31 -0.08 -0.18 0.10 -0.05 -0.47 0.20 0.02 17 1 -0.02 -0.05 0.14 0.02 0.03 -0.07 0.01 -0.02 0.03 18 1 -0.14 -0.31 0.08 0.18 -0.10 0.05 0.47 -0.20 -0.02 22 23 24 A A A Frequencies -- 1200.1327 1200.1423 1230.4744 Red. masses -- 1.3955 1.3955 1.0491 Frc consts -- 1.1842 1.1842 0.9358 IR Inten -- 0.4375 0.4380 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 0.01 0.03 0.06 0.02 0.01 0.00 2 6 -0.01 0.03 -0.01 -0.04 -0.01 -0.10 0.00 -0.02 0.00 3 6 -0.02 -0.03 0.09 0.02 -0.02 0.04 -0.02 0.01 0.00 4 6 0.03 -0.01 -0.08 0.01 0.03 0.06 0.02 0.01 0.00 5 6 -0.01 0.03 -0.01 -0.04 -0.01 -0.10 0.00 -0.02 0.00 6 6 -0.02 -0.03 0.09 0.02 -0.02 0.04 -0.02 0.01 0.00 7 1 0.09 -0.03 -0.03 -0.19 0.09 -0.01 -0.24 0.11 0.00 8 1 -0.07 0.48 -0.01 -0.16 -0.06 -0.07 0.03 -0.31 0.00 9 1 0.03 -0.22 0.00 0.01 0.02 0.03 0.03 -0.26 0.00 10 1 0.31 0.06 -0.05 0.26 0.31 0.04 0.25 0.18 0.00 11 1 -0.11 -0.07 0.02 -0.14 -0.11 -0.02 0.21 0.16 0.00 12 1 0.31 0.06 -0.05 0.26 0.31 0.04 0.25 0.18 0.00 13 1 -0.11 -0.07 0.02 -0.14 -0.11 -0.02 0.21 0.16 0.00 14 1 0.02 -0.22 0.00 0.01 0.02 0.03 0.03 -0.26 0.00 15 1 -0.07 0.48 -0.01 -0.16 -0.06 -0.07 0.03 -0.31 0.00 16 1 -0.25 -0.06 0.06 0.38 -0.24 0.03 -0.28 0.13 0.00 17 1 0.09 -0.03 -0.03 -0.19 0.09 -0.01 -0.24 0.11 0.00 18 1 -0.25 -0.06 0.06 0.38 -0.24 0.03 -0.28 0.13 0.00 25 26 27 A A A Frequencies -- 1258.7560 1287.3198 1287.3222 Red. masses -- 3.3264 1.0893 1.0894 Frc consts -- 3.1053 1.0636 1.0636 IR Inten -- 0.0000 41.6883 41.6888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.11 0.00 -0.01 0.02 0.01 -0.02 0.03 0.02 2 6 -0.02 0.19 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 3 6 0.17 -0.08 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.02 4 6 -0.15 -0.11 0.00 -0.01 0.02 0.01 -0.02 0.03 0.02 5 6 -0.02 0.19 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 6 6 0.17 -0.08 0.00 -0.01 -0.02 0.01 0.02 0.03 -0.02 7 1 0.15 -0.07 0.00 0.00 0.06 -0.19 -0.06 -0.09 0.34 8 1 0.03 -0.32 0.00 0.40 0.04 -0.04 -0.01 0.01 0.00 9 1 -0.02 0.16 0.00 0.12 0.01 0.39 0.00 0.03 0.00 10 1 0.26 0.19 0.00 0.11 -0.17 0.02 0.21 -0.28 0.04 11 1 -0.13 -0.10 0.00 0.02 -0.06 -0.20 0.07 -0.08 -0.33 12 1 0.26 0.19 0.00 0.11 -0.17 0.02 0.21 -0.28 0.04 13 1 -0.13 -0.10 0.00 0.02 -0.06 -0.20 0.07 -0.08 -0.33 14 1 -0.02 0.16 0.00 0.12 0.01 0.39 0.00 0.03 0.00 15 1 0.03 -0.32 0.00 0.40 0.04 -0.04 -0.01 0.01 0.00 16 1 -0.30 0.13 0.00 0.07 0.18 0.02 -0.15 -0.32 -0.04 17 1 0.15 -0.07 0.00 0.00 0.06 -0.19 -0.06 -0.09 0.34 18 1 -0.29 0.13 0.00 0.07 0.18 0.02 -0.15 -0.32 -0.04 28 29 30 A A A Frequencies -- 1288.6973 1288.6995 1295.9161 Red. masses -- 1.3542 1.3539 1.1002 Frc consts -- 1.3251 1.3248 1.0886 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 0.07 0.01 -0.01 -0.02 0.03 0.02 2 6 0.01 -0.07 0.00 -0.07 -0.01 -0.02 -0.03 0.00 -0.02 3 6 -0.01 0.07 -0.01 0.07 0.01 -0.01 -0.01 -0.03 0.02 4 6 0.01 -0.07 -0.01 -0.07 -0.01 0.01 0.02 -0.03 -0.02 5 6 -0.01 0.07 0.00 0.07 0.01 0.02 0.03 0.00 0.02 6 6 0.01 -0.07 0.01 -0.07 -0.01 0.01 0.01 0.03 -0.02 7 1 0.07 -0.10 0.25 -0.17 0.04 0.15 0.03 0.08 -0.27 8 1 -0.03 0.24 0.00 0.37 0.04 -0.04 0.29 0.03 -0.03 9 1 -0.02 0.20 0.00 0.07 0.01 0.29 0.09 0.01 0.27 10 1 0.09 -0.33 0.03 -0.27 0.03 -0.02 0.17 -0.23 0.03 11 1 -0.04 -0.11 -0.25 -0.16 -0.07 0.14 0.05 -0.07 -0.27 12 1 -0.09 0.33 -0.03 0.27 -0.03 0.02 -0.17 0.23 -0.03 13 1 0.04 0.11 0.25 0.16 0.07 -0.14 -0.05 0.07 0.27 14 1 0.02 -0.20 0.00 -0.07 -0.01 -0.29 -0.09 -0.01 -0.27 15 1 0.03 -0.24 0.00 -0.37 -0.04 0.04 -0.29 -0.03 0.03 16 1 0.02 0.34 0.03 0.26 0.09 0.02 -0.12 -0.26 -0.03 17 1 -0.07 0.10 -0.25 0.17 -0.04 -0.14 -0.03 -0.08 0.27 18 1 -0.02 -0.34 -0.03 -0.26 -0.09 -0.02 0.12 0.26 0.03 31 32 33 A A A Frequencies -- 1302.2478 1302.2533 1305.2413 Red. masses -- 1.4135 1.4138 1.1173 Frc consts -- 1.4123 1.4126 1.1215 IR Inten -- 0.0000 0.0000 26.5729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.02 -0.07 -0.04 -0.02 0.02 -0.03 -0.02 2 6 -0.01 0.11 0.00 0.01 -0.01 -0.03 -0.04 0.00 -0.02 3 6 0.03 -0.02 -0.02 -0.09 0.04 -0.01 0.01 0.03 -0.02 4 6 0.05 0.05 -0.02 0.07 0.04 0.02 0.02 -0.03 -0.02 5 6 0.01 -0.11 0.00 -0.01 0.01 0.03 -0.04 0.00 -0.02 6 6 -0.03 0.02 0.02 0.09 -0.04 0.01 0.01 0.03 -0.02 7 1 -0.11 -0.08 0.30 0.14 -0.11 0.12 -0.03 -0.07 0.26 8 1 0.07 -0.29 -0.01 0.26 0.07 -0.05 0.30 0.03 -0.04 9 1 0.04 -0.18 0.05 0.12 0.04 0.32 0.08 0.01 0.26 10 1 0.27 -0.06 0.04 0.09 0.27 -0.03 -0.18 0.24 -0.04 11 1 0.15 -0.01 -0.26 0.07 0.15 0.20 -0.05 0.06 0.26 12 1 -0.27 0.06 -0.04 -0.09 -0.27 0.03 -0.18 0.24 -0.04 13 1 -0.15 0.01 0.26 -0.07 -0.15 -0.20 -0.05 0.06 0.26 14 1 -0.04 0.18 -0.05 -0.12 -0.04 -0.32 0.08 0.01 0.26 15 1 -0.07 0.29 0.01 -0.26 -0.07 0.05 0.30 0.03 -0.04 16 1 0.20 0.18 0.04 -0.21 0.20 0.02 -0.12 -0.27 -0.04 17 1 0.11 0.08 -0.30 -0.14 0.11 -0.12 -0.03 -0.07 0.26 18 1 -0.20 -0.18 -0.04 0.21 -0.20 -0.02 -0.12 -0.27 -0.04 34 35 36 A A A Frequencies -- 1326.7725 1336.3753 1336.3795 Red. masses -- 1.3113 1.5352 1.5352 Frc consts -- 1.3600 1.6153 1.6153 IR Inten -- 0.0000 19.6790 19.6783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.08 0.01 0.00 0.06 0.08 0.00 2 6 0.01 -0.07 0.00 -0.02 0.12 0.00 -0.04 -0.02 0.00 3 6 0.06 -0.03 0.00 -0.06 -0.02 0.00 0.09 -0.06 0.00 4 6 0.05 0.04 0.00 0.08 0.01 0.00 0.06 0.08 0.00 5 6 -0.01 0.07 0.00 -0.02 0.12 0.00 -0.04 -0.02 0.00 6 6 -0.06 0.03 0.00 -0.06 -0.02 0.00 0.09 -0.06 0.00 7 1 -0.31 0.14 0.00 0.14 -0.12 0.06 -0.39 0.15 0.03 8 1 -0.02 0.22 0.00 0.03 -0.32 0.00 -0.02 0.04 0.01 9 1 -0.04 0.33 0.00 0.04 -0.45 -0.01 -0.06 0.05 -0.07 10 1 0.18 0.13 0.00 -0.15 -0.12 0.01 -0.21 -0.15 -0.01 11 1 0.27 0.20 0.00 -0.19 -0.19 -0.06 -0.31 -0.19 0.04 12 1 -0.18 -0.13 0.00 -0.15 -0.12 0.01 -0.21 -0.15 -0.01 13 1 -0.27 -0.20 0.00 -0.19 -0.19 -0.06 -0.31 -0.19 0.04 14 1 0.04 -0.33 0.00 0.04 -0.45 -0.01 -0.06 0.05 -0.07 15 1 0.02 -0.22 0.00 0.03 -0.32 0.00 -0.02 0.04 0.01 16 1 0.20 -0.09 0.00 0.11 -0.06 -0.01 -0.27 0.12 0.00 17 1 0.31 -0.14 0.00 0.15 -0.12 0.06 -0.39 0.15 0.03 18 1 -0.21 0.09 0.00 0.11 -0.06 -0.01 -0.27 0.12 0.00 37 38 39 A A A Frequencies -- 2666.0191 2669.8178 2669.8283 Red. masses -- 1.0769 1.0807 1.0807 Frc consts -- 4.5096 4.5384 4.5385 IR Inten -- 0.0000 16.2370 16.2386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.01 0.02 -0.03 0.01 -0.01 0.02 2 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 -0.04 3 6 0.01 0.02 0.03 0.01 0.02 0.04 0.00 0.01 0.02 4 6 -0.01 0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.01 0.02 5 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.02 0.00 -0.04 6 6 -0.01 -0.02 -0.03 0.01 0.02 0.04 0.00 0.01 0.02 7 1 -0.10 -0.22 -0.07 -0.13 -0.30 -0.10 -0.06 -0.14 -0.05 8 1 0.04 0.00 0.32 0.00 0.00 0.04 0.05 0.01 0.43 9 1 -0.24 -0.03 0.07 -0.03 0.00 0.01 -0.36 -0.04 0.11 10 1 0.02 -0.03 -0.32 -0.02 0.04 0.35 0.02 -0.02 -0.25 11 1 -0.14 0.19 -0.07 0.17 -0.24 0.09 -0.12 0.17 -0.06 12 1 -0.02 0.03 0.32 -0.02 0.04 0.35 0.02 -0.02 -0.25 13 1 0.14 -0.19 0.07 0.17 -0.24 0.09 -0.12 0.17 -0.06 14 1 0.24 0.03 -0.07 -0.03 0.00 0.01 -0.36 -0.04 0.11 15 1 -0.04 0.00 -0.32 0.00 0.00 0.04 0.05 0.01 0.43 16 1 -0.02 -0.03 0.32 0.02 0.04 -0.39 0.01 0.02 -0.18 17 1 0.10 0.22 0.07 -0.13 -0.30 -0.10 -0.06 -0.14 -0.05 18 1 0.02 0.03 -0.32 0.02 0.04 -0.39 0.01 0.02 -0.18 40 41 42 A A A Frequencies -- 2681.8584 2681.8692 2688.5995 Red. masses -- 1.0877 1.0877 1.0896 Frc consts -- 4.6092 4.6092 4.6404 IR Inten -- 0.0000 0.0000 90.2037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.01 -0.01 0.02 0.01 -0.02 0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.04 -0.02 0.00 0.03 3 6 -0.01 -0.02 -0.04 0.00 0.01 0.02 0.01 0.02 0.03 4 6 -0.01 0.02 -0.03 -0.01 0.01 -0.02 0.01 -0.02 0.03 5 6 0.00 0.00 0.00 0.03 0.00 -0.04 -0.02 0.00 0.03 6 6 0.01 0.02 0.04 0.00 -0.01 -0.02 0.01 0.02 0.03 7 1 0.15 0.34 0.12 -0.07 -0.16 -0.06 -0.13 -0.29 -0.10 8 1 0.00 0.00 0.03 -0.05 -0.01 -0.37 -0.03 0.00 -0.22 9 1 -0.03 0.00 0.01 0.41 0.04 -0.13 0.32 0.03 -0.10 10 1 0.03 -0.03 -0.31 0.01 -0.02 -0.21 0.02 -0.03 -0.22 11 1 -0.20 0.28 -0.11 -0.14 0.19 -0.07 -0.19 0.26 -0.10 12 1 -0.03 0.03 0.31 -0.01 0.02 0.21 0.02 -0.03 -0.22 13 1 0.20 -0.28 0.11 0.14 -0.19 0.07 -0.19 0.26 -0.10 14 1 0.03 0.00 -0.01 -0.41 -0.04 0.13 0.32 0.03 -0.10 15 1 0.00 0.00 -0.03 0.05 0.01 0.37 -0.03 0.00 -0.22 16 1 0.02 0.04 -0.33 -0.01 -0.02 0.16 0.01 0.03 -0.22 17 1 -0.15 -0.34 -0.12 0.07 0.16 0.06 -0.13 -0.29 -0.10 18 1 -0.02 -0.04 0.33 0.01 0.02 -0.16 0.01 0.03 -0.22 43 44 45 A A A Frequencies -- 2742.3898 2742.4006 2742.8777 Red. masses -- 1.0437 1.0437 1.0422 Frc consts -- 4.6247 4.6248 4.6195 IR Inten -- 44.5657 44.5755 0.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 2 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 -0.02 0.00 -0.01 3 6 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 4 6 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 5 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.02 0.00 0.01 6 6 -0.01 -0.03 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 7 1 0.15 0.33 0.14 0.07 0.16 0.07 0.12 0.28 0.12 8 1 0.00 0.00 0.02 0.02 0.00 0.38 0.01 0.00 0.25 9 1 0.02 0.00 -0.01 0.40 0.04 -0.15 0.30 0.03 -0.11 10 1 -0.01 0.01 0.32 0.01 -0.01 -0.21 0.01 -0.01 -0.25 11 1 -0.20 0.28 -0.13 0.13 -0.18 0.09 0.17 -0.24 0.11 12 1 -0.01 0.01 0.31 0.01 -0.01 -0.21 -0.01 0.01 0.26 13 1 -0.20 0.27 -0.13 0.13 -0.18 0.09 -0.18 0.24 -0.12 14 1 0.03 0.00 -0.01 0.40 0.04 -0.16 -0.29 -0.03 0.11 15 1 0.00 0.00 0.03 0.02 0.00 0.38 -0.01 0.00 -0.25 16 1 0.01 0.02 -0.34 0.00 0.01 -0.17 0.00 -0.01 0.25 17 1 0.15 0.34 0.14 0.07 0.17 0.07 -0.12 -0.27 -0.11 18 1 0.01 0.02 -0.33 0.00 0.01 -0.17 0.00 0.01 -0.26 46 47 48 A A A Frequencies -- 2746.1917 2746.2030 2749.2561 Red. masses -- 1.0522 1.0522 1.0591 Frc consts -- 4.6754 4.6754 4.7163 IR Inten -- 0.0002 0.0001 46.6436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.01 0.02 2 6 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 3 6 -0.01 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.02 4 6 -0.02 0.02 0.02 0.00 0.02 0.01 -0.01 0.02 0.02 5 6 0.00 0.01 0.00 0.03 0.00 0.02 0.02 0.00 0.02 6 6 0.01 0.02 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.02 7 1 0.13 0.29 0.13 -0.06 -0.14 -0.06 0.09 0.20 0.09 8 1 0.00 0.00 -0.03 0.03 0.00 0.43 -0.02 0.00 -0.34 9 1 -0.03 -0.01 0.01 0.35 0.04 -0.14 -0.21 -0.02 0.09 10 1 -0.01 0.02 0.36 -0.01 0.01 0.25 0.01 -0.02 -0.33 11 1 -0.17 0.23 -0.11 -0.12 0.16 -0.08 0.13 -0.17 0.09 12 1 0.01 -0.02 -0.36 0.01 -0.01 -0.25 0.01 -0.02 -0.34 13 1 0.17 -0.23 0.11 0.12 -0.16 0.08 0.13 -0.17 0.09 14 1 0.03 0.01 -0.01 -0.35 -0.04 0.14 -0.21 -0.02 0.09 15 1 0.00 0.00 0.04 -0.03 0.00 -0.43 -0.02 0.00 -0.34 16 1 -0.01 -0.02 0.39 0.00 0.01 -0.19 0.01 0.02 -0.33 17 1 -0.13 -0.29 -0.13 0.06 0.14 0.06 0.09 0.19 0.09 18 1 0.01 0.02 -0.39 0.00 -0.01 0.19 0.01 0.02 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 421.50256 421.50672 736.98090 X 0.99998 0.00559 0.00000 Y -0.00559 0.99998 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20549 0.20549 0.11753 Rotational constants (GHZ): 4.28169 4.28164 2.44883 Zero-point vibrational energy 413549.8 (Joules/Mol) 98.84076 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.67 280.68 459.20 621.01 621.02 (Kelvin) 805.62 1157.19 1157.20 1322.07 1322.07 1323.25 1362.18 1405.93 1405.94 1536.19 1567.27 1639.65 1639.66 1644.19 1717.45 1717.46 1726.72 1726.73 1770.38 1811.07 1852.16 1852.17 1854.15 1854.15 1864.53 1873.64 1873.65 1877.95 1908.93 1922.74 1922.75 3835.80 3841.27 3841.28 3858.59 3858.61 3868.29 3945.68 3945.70 3946.38 3951.15 3951.17 3955.56 Zero-point correction= 0.157513 (Hartree/Particle) Thermal correction to Energy= 0.163388 Thermal correction to Enthalpy= 0.164332 Thermal correction to Gibbs Free Energy= 0.128497 Sum of electronic and zero-point Energies= 0.113835 Sum of electronic and thermal Energies= 0.119710 Sum of electronic and thermal Enthalpies= 0.120654 Sum of electronic and thermal Free Energies= 0.084819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.527 23.302 75.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 26.374 Vibrational 100.750 17.340 9.846 Vibration 1 0.636 1.847 2.179 Vibration 2 0.636 1.847 2.179 Vibration 3 0.705 1.637 1.314 Vibration 4 0.793 1.401 0.853 Vibration 5 0.793 1.401 0.853 Vibration 6 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.786463D-59 -59.104322 -136.092731 Total V=0 0.222011D+14 13.346375 30.731165 Vib (Bot) 0.200308D-71 -71.698301 -165.091439 Vib (Bot) 1 0.102404D+01 0.010319 0.023760 Vib (Bot) 2 0.102402D+01 0.010306 0.023732 Vib (Bot) 3 0.589292D+00 -0.229670 -0.528834 Vib (Bot) 4 0.403170D+00 -0.394512 -0.908398 Vib (Bot) 5 0.403165D+00 -0.394517 -0.908410 Vib (Bot) 6 0.277588D+00 -0.556600 -1.281618 Vib (V=0) 0.565453D+01 0.752396 1.732457 Vib (V=0) 1 0.163959D+01 0.214735 0.494446 Vib (V=0) 2 0.163956D+01 0.214729 0.494431 Vib (V=0) 3 0.127283D+01 0.104770 0.241242 Vib (V=0) 4 0.114230D+01 0.057779 0.133041 Vib (V=0) 5 0.114229D+01 0.057778 0.133039 Vib (V=0) 6 0.107189D+01 0.030149 0.069421 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303111D+08 7.481602 17.227025 Rotational 0.129532D+06 5.112377 11.771683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007214 -0.000076078 0.000042357 2 6 0.000004914 -0.000007683 -0.000083028 3 6 0.000071705 -0.000021479 0.000035624 4 6 0.000005295 0.000074714 -0.000036409 5 6 -0.000005223 0.000007113 0.000084993 6 6 -0.000073370 0.000021002 -0.000041595 7 1 -0.000037812 0.000004012 -0.000009662 8 1 0.000005938 -0.000008315 0.000024843 9 1 -0.000009143 0.000012153 0.000036257 10 1 -0.000006351 0.000015514 -0.000019033 11 1 0.000009876 0.000041077 -0.000011259 12 1 0.000005871 -0.000014470 0.000018786 13 1 -0.000010332 -0.000036789 0.000010221 14 1 0.000008602 -0.000012855 -0.000037578 15 1 -0.000005895 0.000008521 -0.000025448 16 1 0.000011914 -0.000011070 0.000018286 17 1 0.000042246 -0.000005818 0.000011228 18 1 -0.000011021 0.000010453 -0.000018584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084993 RMS 0.000032581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042814 RMS 0.000011843 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 --- 0.00300 0.00300 0.00371 0.01590 0.01590 Eigenvalues --- 0.03094 0.03094 0.03101 0.03103 0.03103 Eigenvalues --- 0.03127 0.03770 0.04135 0.04135 0.04729 Eigenvalues --- 0.04876 0.06417 0.06417 0.06468 0.06610 Eigenvalues --- 0.06610 0.06999 0.06999 0.07044 0.09247 Eigenvalues --- 0.09696 0.09696 0.14006 0.14007 0.17715 Eigenvalues --- 0.24326 0.24326 0.25410 0.25410 0.25454 Eigenvalues --- 0.25455 0.25478 0.25493 0.25636 0.26784 Eigenvalues --- 0.26784 0.27927 0.30115 0.35745 0.35745 Eigenvalues --- 0.36820 0.36820 0.45101 Angle between quadratic step and forces= 72.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023633 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90202 0.00001 0.00000 0.00004 0.00004 2.90206 R2 2.90203 0.00001 0.00000 0.00003 0.00003 2.90206 R3 2.09123 0.00002 0.00000 0.00013 0.00013 2.09136 R4 2.08900 -0.00004 0.00000 -0.00021 -0.00021 2.08880 R5 2.90202 0.00001 0.00000 0.00004 0.00004 2.90206 R6 2.09122 0.00003 0.00000 0.00013 0.00013 2.09136 R7 2.08899 -0.00004 0.00000 -0.00019 -0.00019 2.08880 R8 2.90200 0.00002 0.00000 0.00006 0.00006 2.90206 R9 2.08898 -0.00004 0.00000 -0.00019 -0.00019 2.08880 R10 2.09124 0.00002 0.00000 0.00012 0.00012 2.09136 R11 2.90202 0.00001 0.00000 0.00004 0.00004 2.90206 R12 2.09123 0.00002 0.00000 0.00012 0.00012 2.09136 R13 2.08899 -0.00004 0.00000 -0.00019 -0.00019 2.08880 R14 2.90202 0.00001 0.00000 0.00004 0.00004 2.90206 R15 2.08899 -0.00004 0.00000 -0.00019 -0.00019 2.08880 R16 2.09122 0.00003 0.00000 0.00014 0.00014 2.09136 R17 2.09123 0.00002 0.00000 0.00012 0.00012 2.09136 R18 2.08901 -0.00004 0.00000 -0.00021 -0.00021 2.08880 A1 1.94128 0.00000 0.00000 -0.00006 -0.00006 1.94122 A2 1.91443 0.00000 0.00000 -0.00009 -0.00009 1.91434 A3 1.91909 0.00000 0.00000 0.00014 0.00014 1.91922 A4 1.91445 0.00000 0.00000 -0.00011 -0.00011 1.91434 A5 1.91908 0.00000 0.00000 0.00015 0.00015 1.91922 A6 1.85351 0.00000 0.00000 -0.00003 -0.00003 1.85349 A7 1.94124 0.00000 0.00000 -0.00002 -0.00002 1.94122 A8 1.91444 0.00000 0.00000 -0.00010 -0.00010 1.91434 A9 1.91910 0.00000 0.00000 0.00012 0.00012 1.91922 A10 1.91445 0.00000 0.00000 -0.00011 -0.00011 1.91434 A11 1.91909 0.00000 0.00000 0.00013 0.00013 1.91922 A12 1.85351 0.00000 0.00000 -0.00002 -0.00002 1.85349 A13 1.94125 0.00000 0.00000 -0.00002 -0.00002 1.94122 A14 1.91912 0.00000 0.00000 0.00011 0.00011 1.91922 A15 1.91443 0.00000 0.00000 -0.00009 -0.00009 1.91434 A16 1.91910 0.00000 0.00000 0.00012 0.00012 1.91922 A17 1.91444 0.00000 0.00000 -0.00010 -0.00010 1.91434 A18 1.85350 0.00000 0.00000 -0.00001 -0.00001 1.85349 A19 1.94125 0.00000 0.00000 -0.00002 -0.00002 1.94122 A20 1.91445 0.00000 0.00000 -0.00011 -0.00011 1.91434 A21 1.91910 0.00000 0.00000 0.00013 0.00013 1.91922 A22 1.91443 0.00000 0.00000 -0.00009 -0.00009 1.91434 A23 1.91911 0.00000 0.00000 0.00011 0.00011 1.91922 A24 1.85350 0.00000 0.00000 -0.00002 -0.00002 1.85349 A25 1.94125 0.00000 0.00000 -0.00003 -0.00003 1.94122 A26 1.91909 0.00000 0.00000 0.00013 0.00013 1.91922 A27 1.91445 0.00000 0.00000 -0.00011 -0.00011 1.91434 A28 1.91909 0.00000 0.00000 0.00014 0.00014 1.91922 A29 1.91445 0.00000 0.00000 -0.00011 -0.00011 1.91434 A30 1.85351 0.00000 0.00000 -0.00003 -0.00003 1.85349 A31 1.94129 0.00000 0.00000 -0.00007 -0.00007 1.94122 A32 1.91444 0.00000 0.00000 -0.00011 -0.00011 1.91434 A33 1.91908 0.00000 0.00000 0.00015 0.00015 1.91922 A34 1.91442 0.00000 0.00000 -0.00009 -0.00009 1.91434 A35 1.91908 0.00000 0.00000 0.00014 0.00014 1.91922 A36 1.85351 0.00000 0.00000 -0.00003 -0.00003 1.85349 D1 -0.96728 0.00001 0.00000 -0.00013 -0.00013 -0.96741 D2 1.15373 0.00000 0.00000 -0.00035 -0.00035 1.15338 D3 -3.09732 0.00000 0.00000 -0.00037 -0.00037 -3.09768 D4 1.15375 0.00000 0.00000 -0.00037 -0.00037 1.15338 D5 -3.00843 0.00000 0.00000 -0.00059 -0.00059 -3.00901 D6 -0.97629 0.00000 0.00000 -0.00060 -0.00060 -0.97689 D7 -3.09731 0.00000 0.00000 -0.00037 -0.00037 -3.09768 D8 -0.97630 0.00000 0.00000 -0.00059 -0.00059 -0.97689 D9 1.05584 -0.00001 0.00000 -0.00061 -0.00061 1.05523 D10 0.96722 -0.00001 0.00000 0.00019 0.00019 0.96741 D11 -1.15379 0.00000 0.00000 0.00041 0.00041 -1.15338 D12 3.09727 0.00000 0.00000 0.00042 0.00042 3.09768 D13 -1.15379 0.00000 0.00000 0.00041 0.00041 -1.15338 D14 3.00838 0.00000 0.00000 0.00063 0.00063 3.00901 D15 0.97625 0.00000 0.00000 0.00064 0.00064 0.97689 D16 3.09726 0.00000 0.00000 0.00042 0.00042 3.09768 D17 0.97625 0.00000 0.00000 0.00064 0.00064 0.97689 D18 -1.05588 0.00001 0.00000 0.00065 0.00065 -1.05523 D19 0.96737 -0.00001 0.00000 0.00004 0.00004 0.96741 D20 3.09744 0.00000 0.00000 0.00024 0.00024 3.09768 D21 -1.15362 0.00000 0.00000 0.00024 0.00024 -1.15338 D22 -1.15363 0.00000 0.00000 0.00025 0.00025 -1.15338 D23 0.97643 0.00000 0.00000 0.00046 0.00046 0.97689 D24 3.00856 0.00000 0.00000 0.00045 0.00045 3.00901 D25 3.09742 0.00000 0.00000 0.00027 0.00027 3.09768 D26 -1.05570 0.00001 0.00000 0.00048 0.00048 -1.05523 D27 0.97642 0.00000 0.00000 0.00047 0.00047 0.97689 D28 -0.96741 0.00001 0.00000 0.00000 0.00000 -0.96741 D29 1.15358 0.00000 0.00000 -0.00020 -0.00020 1.15338 D30 -3.09748 0.00000 0.00000 -0.00021 -0.00021 -3.09768 D31 -3.09748 0.00000 0.00000 -0.00020 -0.00020 -3.09768 D32 -0.97649 0.00000 0.00000 -0.00040 -0.00040 -0.97689 D33 1.05564 0.00000 0.00000 -0.00041 -0.00041 1.05523 D34 1.15358 0.00000 0.00000 -0.00019 -0.00019 1.15338 D35 -3.00862 0.00000 0.00000 -0.00039 -0.00039 -3.00901 D36 -0.97649 0.00000 0.00000 -0.00040 -0.00040 -0.97689 D37 0.96734 -0.00001 0.00000 0.00007 0.00007 0.96741 D38 3.09737 0.00000 0.00000 0.00032 0.00032 3.09768 D39 -1.15368 0.00000 0.00000 0.00030 0.00030 -1.15338 D40 -1.15366 0.00000 0.00000 0.00028 0.00028 -1.15338 D41 0.97637 0.00000 0.00000 0.00052 0.00052 0.97689 D42 3.00850 0.00000 0.00000 0.00051 0.00051 3.00901 D43 3.09739 0.00000 0.00000 0.00029 0.00029 3.09768 D44 -1.05576 0.00001 0.00000 0.00053 0.00053 -1.05523 D45 0.97637 0.00000 0.00000 0.00052 0.00052 0.97689 D46 -0.96724 0.00001 0.00000 -0.00016 -0.00016 -0.96741 D47 1.15378 0.00000 0.00000 -0.00040 -0.00040 1.15338 D48 -3.09728 0.00000 0.00000 -0.00040 -0.00040 -3.09768 D49 -3.09728 0.00000 0.00000 -0.00041 -0.00041 -3.09768 D50 -0.97625 0.00000 0.00000 -0.00064 -0.00064 -0.97689 D51 1.05587 -0.00001 0.00000 -0.00064 -0.00064 1.05523 D52 1.15377 0.00000 0.00000 -0.00039 -0.00039 1.15338 D53 -3.00839 0.00000 0.00000 -0.00062 -0.00062 -3.00901 D54 -0.97627 0.00000 0.00000 -0.00063 -0.00063 -0.97689 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-6.133992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5357 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1066 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1055 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1066 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1054 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5357 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1054 -DE/DX = 0.0 ! ! R10 R(3,18) 1.1066 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5357 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1066 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1054 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5357 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1054 -DE/DX = 0.0 ! ! R16 R(5,15) 1.1066 -DE/DX = 0.0 ! ! R17 R(6,16) 1.1066 -DE/DX = 0.0 ! ! R18 R(6,17) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.2272 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6886 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.9555 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6898 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.9549 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.1985 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2251 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6895 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.9562 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6898 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.9559 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.1983 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2252 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.9572 -DE/DX = 0.0 ! ! A15 A(2,3,18) 109.6886 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.9565 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.6894 -DE/DX = 0.0 ! ! A18 A(7,3,18) 106.1978 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2252 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.6897 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.9561 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.6887 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.9571 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.1979 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2257 -DE/DX = 0.0 ! ! A26 A(4,5,14) 109.9557 -DE/DX = 0.0 ! ! A27 A(4,5,15) 109.6897 -DE/DX = 0.0 ! ! A28 A(6,5,14) 109.9555 -DE/DX = 0.0 ! ! A29 A(6,5,15) 109.6897 -DE/DX = 0.0 ! ! A30 A(14,5,15) 106.1985 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.2277 -DE/DX = 0.0 ! ! A32 A(1,6,16) 109.6896 -DE/DX = 0.0 ! ! A33 A(1,6,17) 109.955 -DE/DX = 0.0 ! ! A34 A(5,6,16) 109.6885 -DE/DX = 0.0 ! ! A35 A(5,6,17) 109.9553 -DE/DX = 0.0 ! ! A36 A(16,6,17) 106.1985 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.4209 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 66.1041 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -177.4631 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 66.105 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -172.3701 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -55.9372 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -177.4628 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -55.9379 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 60.4949 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.4178 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -66.1073 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) 177.4603 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -66.1073 -DE/DX = 0.0 ! ! D14 D(10,1,6,16) 172.3676 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 55.9352 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 177.4601 -DE/DX = 0.0 ! ! D17 D(11,1,6,16) 55.935 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) -60.4974 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.4264 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 177.4701 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) -66.0976 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -66.0984 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 55.9454 -DE/DX = 0.0 ! ! D24 D(8,2,3,18) 172.3776 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 177.4688 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -60.4874 -DE/DX = 0.0 ! ! D27 D(9,2,3,18) 55.9448 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.4285 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 66.0953 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -177.4723 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) -177.4727 -DE/DX = 0.0 ! ! D32 D(7,3,4,12) -55.9489 -DE/DX = 0.0 ! ! D33 D(7,3,4,13) 60.4835 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) 66.095 -DE/DX = 0.0 ! ! D35 D(18,3,4,12) -172.3812 -DE/DX = 0.0 ! ! D36 D(18,3,4,13) -55.9488 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.4243 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) 177.4661 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) -66.1011 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -66.1001 -DE/DX = 0.0 ! ! D41 D(12,4,5,14) 55.9417 -DE/DX = 0.0 ! ! D42 D(12,4,5,15) 172.3745 -DE/DX = 0.0 ! ! D43 D(13,4,5,6) 177.4675 -DE/DX = 0.0 ! ! D44 D(13,4,5,14) -60.4907 -DE/DX = 0.0 ! ! D45 D(13,4,5,15) 55.9421 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.419 -DE/DX = 0.0 ! ! D47 D(4,5,6,16) 66.1068 -DE/DX = 0.0 ! ! D48 D(4,5,6,17) -177.4613 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) -177.4609 -DE/DX = 0.0 ! ! D50 D(14,5,6,16) -55.9351 -DE/DX = 0.0 ! ! D51 D(14,5,6,17) 60.4968 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) 66.1063 -DE/DX = 0.0 ! ! D53 D(15,5,6,16) -172.3678 -DE/DX = 0.0 ! ! D54 D(15,5,6,17) -55.9359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H12|SJ1815|11-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Cycl ohexene chair PM6 opt+freq||0,1|C,-1.5818568925,0.965817822,-1.5100613 989|C,-0.0461769323,0.9636456467,-1.5078491834|C,0.5118163372,2.394364 9723,-1.508979449|C,-0.0446717409,3.2090835643,-0.3321833727|C,-1.5803 510096,3.2113223376,-0.3344121834|C,-2.1384227209,1.7806301067,-0.3333 510811|H,1.615942348,2.3687716145,-1.461492417|H,0.3246205181,0.419528 2142,-0.6184288884|H,0.3315988149,0.4106528417,-2.3873318641|H,-1.9527 202172,1.3871049334,-2.4637943884|H,-1.9606728633,-0.0716455712,-1.463 2073568|H,0.3261651195,2.7876556672,0.6215023453|H,0.334215773,4.24651 67497,-0.3789024671|H,-1.9581031041,3.7642893451,0.5451009485|H,-1.951 1175344,3.7555011222,-1.2238054279|H,-1.8821251478,1.2811722174,0.6203 192632|H,-3.2425502251,1.8063186968,-0.3810105778|H,0.2553394574,2.893 8259793,-2.4626038811||Version=EM64W-G09RevD.01|State=1-A|HF=-0.043677 9|RMSD=9.983e-010|RMSF=3.258e-005|ZeroPoint=0.1575128|Thermal=0.163387 9|Dipole=-0.0000184,-0.0000085,0.0000043|DipoleDeriv=-0.1447281,-0.077 2682,-0.0655719,-0.0755971,-0.3076248,0.0252494,-0.0667413,0.0222606,- 0.2121274,-0.1445143,0.0978192,0.0260181,0.0978159,-0.2210913,-0.03796 83,0.0239674,-0.0349691,-0.2989016,-0.3378765,0.0000117,0.0003122,-0.0 016782,-0.1145659,0.0703172,0.0035386,0.0703166,-0.212056,-0.1447409,- 0.0772741,-0.065579,-0.0755857,-0.307631,0.0252508,-0.0667521,0.022248 2,-0.2121261,-0.1445037,0.0978097,0.0260237,0.0978164,-0.2210966,-0.03 79605,0.0239839,-0.0349614,-0.2989018,-0.3378711,0.0000066,0.0003136,- 0.001668,-0.1145555,0.0703134,0.0035188,0.0703133,-0.2120512,0.1361822 ,-0.0015656,0.0029081,-0.0044312,0.0820865,-0.0176265,0.0083852,-0.017 6306,0.1065201,0.0961451,-0.0269318,-0.0006872,-0.0269366,0.1172481,0. 0009687,0.0074981,-0.0110258,0.1263052,0.0871787,-0.0209813,-0.0033398 ,-0.0209802,0.1036051,0.0048455,-0.0068242,0.0099541,0.1340091,0.09619 17,0.0159324,0.0217447,0.0092044,0.1186272,-0.0120314,0.0264265,-0.000 0444,0.1248693,0.0872244,0.0147348,0.0153432,0.0176002,0.1310319,-0.00 91119,0.0133477,-0.0142183,0.1065267,0.0961977,0.0159318,0.0217438,0.0 092011,0.1186318,-0.0120306,0.0264245,-0.0000444,0.1248685,0.0872248,0 .0147394,0.0153443,0.017603,0.1310339,-0.0091114,0.0133523,-0.0142157, 0.1065291,0.0871782,-0.0209811,-0.0033376,-0.0209771,0.1036044,0.00484 57,-0.0068251,0.0099535,0.1340086,0.0961413,-0.0269298,-0.0006873,-0.0 269384,0.1172499,0.0009677,0.0074962,-0.0110277,0.1263047,0.1241837,-0 .001742,0.0032702,0.004993,0.0906643,-0.0246488,-0.009595,-0.0246407,0 .1248384,0.1361775,-0.0015669,0.0029096,-0.0044344,0.082089,-0.0176243 ,0.0083906,-0.0176273,0.1065175,0.1241881,-0.0017439,0.0032703,0.00499 25,0.0906721,-0.0246463,-0.0095943,-0.0246379,0.1248396|Polar=41.16947 05,0.6664406,40.6452269,-1.2719585,1.8669813,38.0591029|HyperPolar=-0. 00013,0.0013725,0.0003126,-0.0011988,-0.0016092,0.0006699,0.0010429,-0 .0011121,-0.0006754,0.0008767|PG=C01 [X(C6H12)]|NImag=0||0.46377477,0. 00070306,0.44183061,-0.00561116,0.01850518,0.44377862,-0.19535093,0.00 038406,-0.00410141,0.46377333,0.00329582,-0.05683334,0.00056439,0.0042 0577,0.46047981,-0.00257772,0.00054466,-0.05759825,-0.00378804,0.00558 500,0.42514157,-0.02494236,-0.02869871,0.00013893,-0.07400601,-0.04714 443,0.00039798,0.44526166,-0.01805390,-0.00663227,0.00005594,-0.044230 71,-0.17818620,0.00250945,0.00796567,0.46036722,-0.00013127,-0.0001340 6,0.00352556,0.00093657,0.00393390,-0.05759300,-0.01519118,0.01199370, 0.44377701,-0.00073779,-0.00134498,-0.00091683,0.00589364,-0.00162696, -0.00406903,-0.07391129,0.02437967,0.03679199,0.46377288,-0.00134504,- 0.00092458,-0.00154278,0.00421941,-0.03060097,-0.02383759,0.02648092,- 0.09377015,-0.05610152,0.00070536,0.44184139,-0.00091686,-0.00154270,- 0.00025805,-0.00100251,-0.01548073,-0.00334237,0.03888073,-0.05467775, -0.14211216,-0.00561218,0.01851774,0.44378922,0.00589389,0.00422035,-0 .00100255,-0.00073396,0.00151793,0.00058292,-0.02489378,0.01041766,0.0 1476978,-0.19535157,0.00039005,-0.00410294,0.46377836,-0.00162756,-0.0 3059867,-0.01547823,0.00151785,-0.00192205,-0.00085471,0.01625952,0.00 016375,-0.00469907,0.00330257,-0.05683428,0.00056543,0.00420479,0.4604 7039,-0.00406977,-0.02383470,-0.00334152,0.00058293,-0.00085469,0.0007 3575,0.02367217,-0.00489585,-0.00331953,-0.00257878,0.00054543,-0.0575 9724,-0.00378827,0.00558219,0.42514186,-0.07391524,0.02648284,0.038876 76,-0.02489299,0.01626000,0.02366955,-0.00181589,-0.00092484,0.0017692 7,-0.02494404,-0.02869747,0.00013719,-0.07401048,-0.04714794,0.0003964 5,0.44524894,0.02438243,-0.09377482,-0.05467222,0.01041686,0.00016396, -0.00489420,-0.00092489,0.00015058,0.00029057,-0.01805245,-0.00662967, 0.00005508,-0.04423578,-0.17817713,0.00250406,0.00796521,0.46036622,0. 03678995,-0.05609467,-0.14208926,0.01476724,-0.00469797,-0.00331777,0. 00176935,0.00029055,-0.00025517,-0.00013259,-0.00013490,0.00352540,0.0 0093522,0.00392737,-0.05759396,-0.01517938,0.01199033,0.44376697,-0.00 024585,-0.00111947,0.00001276,-0.02035291,-0.01423440,-0.00129236,-0.2 1053541,0.00467595,-0.00870796,-0.02030855,0.00918748,0.01096628,-0.00 024311,0.00062602,0.00092504,0.00023496,0.00002178,-0.00004189,0.26398 887,-0.00134335,-0.00281659,-0.00001018,-0.02818569,-0.00931852,-0.001 83099,0.00585164,-0.03427820,0.00034506,0.01595733,-0.00172051,-0.0052 6854,0.00079106,-0.00080572,-0.00141028,0.00008422,-0.00004642,-0.0000 0648,-0.00289704,0.04801181,-0.00003301,-0.00001391,0.00017942,0.00014 194,0.00003695,0.00321277,-0.01095291,0.00034654,-0.03474132,0.0232470 9,-0.00714559,-0.00443048,0.00108290,-0.00140660,-0.00183409,-0.000161 18,-0.00000640,-0.00003731,0.00526152,0.00431787,0.04201773,-0.0259354 8,0.01295646,-0.02348665,-0.05290705,0.02875515,-0.04670171,0.00429020 ,-0.00495738,0.00490141,-0.00005504,0.00026721,0.00003425,0.00000740,0 .00001469,0.00002758,-0.00024884,0.00044316,0.00004853,0.00010211,-0.0 0066751,0.00042124,0.07443452,0.00689194,0.00115737,0.00393663,0.02875 594,-0.07550806,0.06853568,0.00110067,-0.02908886,0.02329243,0.0003675 4,-0.00052739,-0.00006558,0.00001470,-0.00000404,-0.00004027,0.0003428 4,-0.00033329,-0.00005578,-0.00027056,-0.00017287,0.00045677,-0.034487 40,0.10154864,-0.01076394,0.00330164,-0.00174765,-0.04767646,0.0699643 2,-0.15120427,0.00085574,0.01120997,-0.00172688,-0.00012435,-0.0001502 5,0.00014708,0.00003390,-0.00004952,-0.00018360,0.00018499,0.00006114, 0.00014712,0.00038168,0.00019481,0.00015786,0.06113841,-0.08970219,0.1 7974741,-0.02515288,0.01324166,0.02283864,-0.05403272,0.02918724,0.047 01589,0.00434055,-0.00439231,-0.00469828,-0.00025359,-0.00125835,-0.00 009579,0.00002653,-0.00011188,-0.00012367,-0.00331091,0.00008307,0.000 12057,0.00005025,-0.00060571,-0.00031585,0.00461052,-0.00132453,-0.003 79330,0.07463138,0.00714719,0.00087481,-0.00389593,0.02918623,-0.07681 556,-0.06881872,0.00170862,-0.02859905,-0.02269841,-0.00111407,-0.0028 5074,-0.00009483,-0.00011191,0.00011402,0.00018116,-0.00006097,0.00020 659,0.00005453,-0.00036667,-0.00038214,-0.00037704,-0.00133048,0.00565 057,0.00558179,-0.03565574,0.10245880,0.01008803,-0.00322197,-0.002181 28,0.04844399,-0.07091147,-0.14870613,-0.00067319,-0.01058450,-0.00220 130,0.00000530,0.00005075,0.00022133,-0.00004776,0.00006998,0.00001057 ,-0.00005182,0.00001371,0.00022145,-0.00034809,-0.00023020,0.00004634, 0.00408001,-0.00595742,-0.02552188,-0.06172967,0.09037421,0.17692870,- 0.05291377,0.02201722,-0.05023670,-0.02593777,0.01195029,-0.02401525,- 0.00025006,-0.00029233,-0.00033684,0.00000747,-0.00003121,0.00000364,- 0.00005573,-0.00018057,-0.00020043,0.00429061,-0.00120220,0.00683242,0 .00002162,0.00012782,-0.00000077,-0.00335724,0.00009414,-0.00010129,-0 .00045326,0.00050637,-0.00028695,0.07443949,0.02281852,-0.06182541,0.0 6048461,0.00494993,0.00256744,0.00233426,-0.00034734,-0.00000565,-0.00 016509,-0.00003640,-0.00016726,0.00006374,-0.00010746,-0.00017233,-0.0 0039513,-0.00133588,0.00554848,-0.01280879,-0.00000994,-0.00003312,-0. 00000555,0.00003340,0.00025211,0.00015140,0.00052043,-0.00000908,-0.00 001219,-0.03063372,0.07041872,-0.05079369,0.05905686,-0.16487966,-0.01 178213,0.00295304,-0.00315605,-0.00017674,-0.00028221,-0.00017961,0.00 000725,0.00007298,-0.00002024,-0.00037315,-0.00031045,-0.00020673,-0.0 0043848,-0.00071888,-0.03636430,0.00000103,0.00005394,0.00003794,-0.00 013321,0.00012184,0.00006283,0.00018674,0.00004565,0.00054959,0.063177 28,-0.06812501,0.21087094,-0.05414435,-0.05540027,0.00282044,-0.025191 52,-0.02629220,0.00214654,-0.00331100,-0.00014299,0.00000235,0.0000269 4,0.00016552,0.00002143,-0.00025116,0.00079424,0.00097727,0.00434621,0 .00631955,0.00091568,-0.00020648,-0.00055419,-0.00002023,-0.00045426,- 0.00044921,-0.00032125,-0.00065541,-0.00032981,0.00034065,0.00461294,0 .00386214,-0.00106846,0.07477153,-0.05657426,-0.19067600,0.00813943,-0 .01234137,-0.00448246,0.00052429,0.00008084,0.00024859,-0.00001550,0.0 0010317,0.00016148,0.00003684,0.00062932,-0.00079789,-0.00137470,-0.00 045776,-0.02636127,-0.01214102,-0.00004670,0.00002880,-0.00000343,-0.0 0005198,0.00038438,-0.00028429,-0.00009090,0.00032270,0.00024025,-0.00 261108,-0.01557891,0.00876273,0.07120773,0.23723550,0.00363701,0.01023 056,-0.03473164,-0.00011062,-0.00014001,0.00321460,0.00002251,0.000025 54,0.00017944,0.00006483,0.00014797,-0.00003716,0.00091630,-0.00152022 ,-0.00183381,-0.00181704,-0.02425523,-0.00444470,0.00001038,0.00001716 ,0.00002211,-0.00057942,-0.00022592,0.00015710,0.00046567,0.00015648,0 .00004700,0.00343438,0.02029405,-0.00429436,-0.00589065,-0.00320487,0. 04200881,0.00000744,-0.00003122,0.00000363,-0.00005561,-0.00018069,-0. 00020066,0.00429090,-0.00120340,0.00683124,-0.05291122,0.02202263,-0.0 5022879,-0.02593627,0.01195453,-0.02401386,-0.00025009,-0.00029239,-0. 00033689,0.00010265,0.00003435,0.00078818,0.00012407,-0.00005121,-0.00 003001,0.00001255,-0.00003246,0.00001237,-0.00002619,0.00001271,-0.000 01160,-0.00001419,-0.00001710,-0.00001231,0.07443480,-0.00003642,-0.00 016728,0.00006375,-0.00010761,-0.00017256,-0.00039576,-0.00133582,0.00 555025,-0.01280448,0.02282400,-0.06184232,0.06049952,0.00495271,0.0025 6579,0.00233642,-0.00034735,-0.00000555,-0.00016507,-0.00015939,0.0003 5570,-0.00017224,0.00005304,-0.00050421,-0.00026696,0.00000010,0.00002 692,-0.00001432,0.00001272,0.00001479,-0.00000479,-0.00002946,-0.00000 575,-0.00004892,-0.03064046,0.07043997,0.00000723,0.00007295,-0.000020 27,-0.00037333,-0.00031089,-0.00020718,-0.00043923,-0.00071419,-0.0363 6659,-0.05078602,0.05907187,-0.16486377,-0.01178145,0.00295421,-0.0031 5557,-0.00017684,-0.00028222,-0.00017962,0.00043963,0.00009000,-0.0003 7131,0.00002450,-0.00041019,-0.00003485,0.00008377,0.00011365,-0.00001 301,-0.00001159,-0.00000479,-0.00004198,-0.00000370,-0.00002687,0.0000 1151,0.06316897,-0.06814439,0.21085466,0.00002697,0.00016555,0.0000214 3,-0.00025100,0.00079426,0.00097728,0.00434664,0.00631738,0.00091549,- 0.05415224,-0.05541199,0.00281410,-0.02519302,-0.02629134,0.00214316,- 0.00331100,-0.00014272,0.00000227,0.00005171,0.00060408,0.00031768,0.0 0001253,-0.00006879,0.00004756,0.00011825,0.00020599,-0.00001138,-0.00 001419,-0.00002945,-0.00000370,-0.00000583,0.00001133,0.00002020,0.004 61306,0.00386072,-0.00106740,0.07478020,0.00010315,0.00016144,0.000036 84,0.00062909,-0.00079782,-0.00137474,-0.00045977,-0.02635768,-0.01214 360,-0.05658666,-0.19067464,0.00811891,-0.01233947,-0.00447992,0.00052 303,0.00008110,0.00024858,-0.00001548,0.00049438,-0.00037819,-0.000234 38,0.00000836,0.00004652,-0.00002790,-0.00010850,-0.00029345,-0.000043 39,-0.00001710,-0.00000575,-0.00002687,0.00001133,-0.00000758,0.000010 46,-0.00261273,-0.01558286,0.00876182,0.07122176,0.23723171,0.00006483 ,0.00014796,-0.00003715,0.00091619,-0.00152025,-0.00183413,-0.00181886 ,-0.02425809,-0.00444880,0.00363088,0.01021044,-0.03472790,-0.00011242 ,-0.00014115,0.00321441,0.00002252,0.00002558,0.00017944,0.00010263,-0 .00038106,0.00004103,0.00003379,0.00010012,-0.00003255,-0.00017634,-0. 00040796,0.00001958,-0.00001230,-0.00004891,0.00001150,0.00002019,0.00 001045,0.00000710,0.00343516,0.02029266,-0.00429104,-0.00588166,-0.003 17953,0.04200642,-0.00025375,-0.00125841,-0.00009575,0.00002650,-0.000 11185,-0.00012362,-0.00331097,0.00008332,0.00012070,-0.02515243,0.0132 4161,0.02283897,-0.05403020,0.02918365,0.04701384,0.00434048,-0.004393 66,-0.00469961,-0.00020596,0.00033267,0.00044421,-0.00001411,0.0000198 1,0.00002210,-0.00000587,-0.00002302,0.00000219,0.00001256,0.00000011, 0.00008376,0.00011826,-0.00010852,-0.00017635,-0.00045324,0.00052040,0 .00018674,-0.00065540,-0.00009088,0.00046569,0.07462874,-0.00111429,-0 .00285051,-0.00009484,-0.00011192,0.00011406,0.00018120,-0.00006079,0. 00020658,0.00005455,0.00714799,0.00087430,-0.00389693,0.02918250,-0.07 681095,-0.06881637,0.00170719,-0.02859737,-0.02269931,0.00001829,0.000 03036,0.00001540,0.00001982,-0.00002961,-0.00003240,-0.00002303,0.0000 1216,-0.00000323,-0.00003242,0.00002692,0.00011359,0.00020599,-0.00029 345,-0.00040791,0.00050641,-0.00000918,0.00004561,-0.00032981,0.000322 73,0.00015648,-0.03565112,0.10245279,0.00000524,0.00005072,0.00022134, -0.00004777,0.00006999,0.00001058,-0.00005175,0.00001368,0.00022146,0. 01008838,-0.00322229,-0.00218153,0.04844160,-0.07090906,-0.14871226,-0 .00067361,-0.01058573,-0.00220294,0.00004439,-0.00000501,0.00001992,0. 00000706,-0.00001037,0.00003533,0.00000218,-0.00000323,-0.00001263,0.0 0001237,-0.00001429,-0.00001301,-0.00001137,-0.00004340,0.00001957,-0. 00028689,-0.00001222,0.00054954,0.00034060,0.00024025,0.00004709,-0.06 172710,0.09037211,0.17693657,-0.00005510,0.00026702,0.00003425,0.00000 742,0.00001469,0.00002759,-0.00024913,0.00044338,0.00004851,-0.0259343 4,0.01295898,-0.02348606,-0.05290365,0.02875647,-0.04669690,0.00428974 ,-0.00495953,0.00490213,0.00002156,-0.00007221,-0.00010552,-0.00002622 ,0.00000229,-0.00001702,-0.00001411,0.00001981,0.00000706,0.00012399,0 .00005298,0.00002449,0.00001253,0.00000835,0.00003377,-0.00335726,0.00 003361,-0.00013318,-0.00045420,-0.00005190,-0.00057940,0.00461039,-0.0 0133074,0.00407992,0.07443126,0.00036735,-0.00052670,-0.00006560,0.000 01468,-0.00000404,-0.00004025,0.00034307,-0.00033342,-0.00005580,0.006 89376,0.00115614,0.00393782,0.02875717,-0.07551793,0.06854224,0.001098 57,-0.02909019,0.02329090,0.00000484,0.00003761,0.00000509,0.00000231, -0.00002805,0.00002491,0.00001981,-0.00002961,-0.00001037,-0.00005121, -0.00050392,-0.00040987,-0.00006879,0.00004651,0.00010007,0.00009431,0 .00025207,0.00012189,-0.00044907,0.00038439,-0.00022585,-0.00132427,0. 00565070,-0.00595608,-0.03448884,0.10155990,-0.00012439,-0.00015005,0. 00014693,0.00003389,-0.00004953,-0.00018359,0.00018513,0.00006104,0.00 014719,-0.01076362,0.00330237,-0.00174753,-0.04767159,0.06997094,-0.15 119846,0.00085649,0.01120853,-0.00172517,0.00000866,-0.00005447,-0.000 03264,-0.00001701,0.00002491,0.00000086,0.00002210,-0.00003240,0.00003 533,-0.00002999,-0.00026689,-0.00003477,0.00004756,-0.00002786,-0.0000 3255,-0.00010131,0.00015140,0.00006284,-0.00032127,-0.00028426,0.00015 699,-0.00379300,0.00558354,-0.02552175,0.06113206,-0.08970990,0.179739 59,0.00451155,-0.00143033,0.00946417,-0.00025534,-0.00002995,0.0004410 4,-0.00016689,0.00003193,-0.00006076,-0.00025577,-0.00034535,0.0002762 6,0.00450888,-0.00699077,0.00658750,-0.04535888,0.01984878,-0.03789664 ,-0.00002273,-0.00002613,0.00004999,-0.00042032,0.00026600,0.00025930, 0.00001415,-0.00000044,0.00000882,-0.00018199,0.00077385,0.00093174,0. 00028006,-0.00022839,-0.00012671,-0.00042125,-0.00036436,-0.00007071,0 .00001424,-0.00000704,0.00000543,0.00028058,0.00023308,0.00011594,-0.0 0018458,-0.00120936,-0.00010486,0.05008746,-0.00128395,0.00532537,-0.0 1101315,-0.00010288,0.00002643,0.00004253,0.00003715,0.00000714,0.0000 1988,-0.00029054,-0.00000043,0.00025326,0.00000387,-0.02790328,0.02319 956,0.01904670,-0.06939554,0.06889875,-0.00001378,0.00000275,-0.000006 39,0.00016168,0.00003999,-0.00006927,-0.00003293,0.00002546,-0.0000167 3,0.00070693,-0.00076044,-0.00133393,-0.00003418,0.00017931,-0.0007967 2,-0.00039810,-0.00012247,-0.00005863,0.00013074,-0.00002570,-0.000001 24,0.00021879,-0.00074300,0.00026223,-0.00114861,-0.00292058,0.0001471 3,-0.02107680,0.09479647,0.00085899,0.00016620,-0.03636227,0.00042510, 0.00023431,-0.00020599,-0.00007068,0.00001988,-0.00002033,0.00032699,0 .00006141,-0.00017900,0.00155318,0.01202964,-0.00313200,-0.03636451,0. 06889729,-0.16486367,0.00002634,-0.00000638,0.00001155,0.00037253,-0.0 0017206,-0.00003443,-0.00013630,-0.00003653,-0.00001312,0.00090400,-0. 00135282,-0.00209980,-0.00024358,-0.00037650,-0.00037206,0.00007978,0. 00004404,0.00012882,-0.00005054,0.00001868,0.00003791,-0.00011067,-0.0 0015775,0.00054967,-0.00006564,0.00016603,0.00006288,0.04025970,-0.083 74628,0.21084451,-0.02031113,0.00919045,0.01096355,-0.00024318,0.00062 621,0.00092507,0.00023499,0.00002178,-0.00004190,-0.00024600,-0.001119 67,0.00001268,-0.02035633,-0.01423440,-0.00129585,-0.21052570,0.004691 08,-0.00873535,0.00000036,0.00000893,-0.00001710,0.00002156,0.00000484 ,0.00000864,-0.00020598,0.00001828,0.00004439,0.00010264,-0.00015934,0 .00043967,0.00005157,0.00049442,0.00010258,0.00002164,-0.00000994,0.00 000103,-0.00020652,-0.00004668,0.00001038,0.00005015,-0.00036668,-0.00 034814,0.00010205,-0.00027064,0.00038169,-0.01244728,0.00408047,-0.007 77335,0.26398002,0.01596004,-0.00172295,-0.00526751,0.00079103,-0.0008 0591,-0.00141022,0.00008419,-0.00004644,-0.00000648,-0.00134350,-0.002 81639,-0.00001038,-0.02818456,-0.00931605,-0.00183481,0.00586616,-0.03 428001,0.00034707,0.00000892,-0.00001374,-0.00001499,-0.00007220,0.000 03760,-0.00005446,0.00033268,0.00003038,-0.00000501,0.00003448,0.00035 587,0.00008989,0.00060402,-0.00037834,-0.00038092,0.00012783,-0.000033 14,0.00005394,-0.00055417,0.00002884,0.00001716,-0.00060566,-0.0003821 4,-0.00023025,-0.00066774,-0.00017284,0.00019479,0.01055998,0.00149779 ,0.00420160,-0.00291519,0.04801456,0.02324344,-0.00714637,-0.00442561, 0.00108291,-0.00140668,-0.00183375,-0.00016116,-0.00000640,-0.00003732 ,-0.00003296,-0.00001400,0.00017941,0.00013882,0.00003496,0.00321287,- 0.01097967,0.00034857,-0.03474592,-0.00001711,-0.00001500,0.00000706,- 0.00010549,0.00000509,-0.00003265,0.00044417,0.00001543,0.00001992,0.0 0078842,-0.00017235,-0.00037118,0.00031758,-0.00023429,0.00004098,-0.0 0000077,-0.00000555,0.00003793,-0.00002024,-0.00000344,0.00002211,-0.0 0031586,-0.00037703,0.00004617,0.00042131,0.00045676,0.00015806,-0.020 14930,0.00420988,-0.00431078,0.00529574,0.00431698,0.04202095,-0.00025 584,-0.00034561,0.00027641,0.00451034,-0.00698695,0.00658458,-0.045372 22,0.01986136,-0.03791887,0.00451310,-0.00143042,0.00945955,-0.0002555 7,-0.00002993,0.00044165,-0.00016693,0.00003193,-0.00006077,-0.0124529 6,0.01055990,-0.02014833,-0.00018447,-0.00120916,-0.00010479,0.0002804 2,0.00023308,0.00011593,-0.00042120,-0.00036444,-0.00007072,0.00001422 ,-0.00000704,0.00000544,-0.00018189,0.00077362,0.00093166,0.00027984,- 0.00022836,-0.00012674,0.00001414,-0.00000045,0.00000883,-0.00042045,0 .00026614,0.00025938,0.00001796,-0.00000460,0.00000873,-0.00002274,-0. 00002614,0.00005000,0.05010409,-0.00029078,-0.00000052,0.00025343,0.00 000942,-0.02790390,0.02319994,0.01905923,-0.06939595,0.06889382,-0.001 28584,0.00532599,-0.01101114,-0.00010283,0.00002660,0.00004254,0.00003 713,0.00000712,0.00001990,0.00408042,0.00149884,0.00420810,-0.00114850 ,-0.00292075,0.00014727,0.00021890,-0.00074293,0.00026219,-0.00039821, -0.00012259,-0.00005865,0.00013079,-0.00002569,-0.00000124,0.00070691, -0.00076028,-0.00133392,-0.00003425,0.00017932,-0.00079648,-0.00003296 ,0.00002547,-0.00001674,0.00016178,0.00003999,-0.00006929,-0.00000460, -0.00002939,0.00000905,-0.00001378,0.00000276,-0.00000639,-0.02109286, 0.09479582,0.00032712,0.00006160,-0.00017903,0.00155158,0.01203033,-0. 00313251,-0.03638676,0.06889258,-0.16484842,0.00085370,0.00016783,-0.0 3636474,0.00042556,0.00023433,-0.00020642,-0.00007064,0.00001989,-0.00 002037,-0.00777286,0.00419976,-0.00430677,-0.00006568,0.00016612,0.000 06287,-0.00011065,-0.00015766,0.00054955,0.00007979,0.00004407,0.00012 883,-0.00005055,0.00001868,0.00003790,0.00090396,-0.00135278,-0.002100 17,-0.00024368,-0.00037645,-0.00037217,-0.00013637,-0.00003652,-0.0000 1312,0.00037278,-0.00017219,-0.00003452,0.00000873,0.00000905,-0.00004 197,0.00002634,-0.00000638,0.00001156,0.04028768,-0.08374247,0.2108294 2||0.00000721,0.00007608,-0.00004236,-0.00000491,0.00000768,0.00008303 ,-0.00007170,0.00002148,-0.00003562,-0.00000530,-0.00007471,0.00003641 ,0.00000522,-0.00000711,-0.00008499,0.00007337,-0.00002100,0.00004159, 0.00003781,-0.00000401,0.00000966,-0.00000594,0.00000831,-0.00002484,0 .00000914,-0.00001215,-0.00003626,0.00000635,-0.00001551,0.00001903,-0 .00000988,-0.00004108,0.00001126,-0.00000587,0.00001447,-0.00001879,0. 00001033,0.00003679,-0.00001022,-0.00000860,0.00001286,0.00003758,0.00 000590,-0.00000852,0.00002545,-0.00001191,0.00001107,-0.00001829,-0.00 004225,0.00000582,-0.00001123,0.00001102,-0.00001045,0.00001858|||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:20:24 2017.