Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Jan-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 1\cyclohexene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.03822 -0.34974 -0.99405 C 0.02548 0.0554 0.03847 C -0.63755 0.85049 1.19167 C -1.24085 2.07622 0.52685 C -2.44577 1.68032 -0.35781 C -2.20566 0.33193 -1.07919 H -0.86918 -1.1956 -1.62718 H 0.50113 -0.82255 0.42298 H -1.38674 0.28089 1.70076 H -1.57485 2.79941 1.24122 H -3.32858 1.54706 0.23192 H -3.00852 -0.10062 -1.63885 H -2.59044 2.47995 -1.05392 H -0.46463 2.49738 -0.07732 H 0.11416 1.13956 1.89613 H 0.75529 0.68043 -0.4323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 estimate D2E/DX2 ! ! R2 R(1,6) 1.3546 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5497 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5193 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,15) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.5463 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(4,14) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.548 estimate D2E/DX2 ! ! R14 R(5,11) 1.07 estimate D2E/DX2 ! ! R15 R(5,13) 1.07 estimate D2E/DX2 ! ! R16 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4048 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7761 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.7874 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.8212 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.44 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.2987 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.1054 estimate D2E/DX2 ! ! A8 A(3,2,16) 108.6338 estimate D2E/DX2 ! ! A9 A(8,2,16) 109.5234 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.9621 estimate D2E/DX2 ! ! A11 A(2,3,9) 112.364 estimate D2E/DX2 ! ! A12 A(2,3,15) 109.1447 estimate D2E/DX2 ! ! A13 A(4,3,9) 111.0779 estimate D2E/DX2 ! ! A14 A(4,3,15) 110.4325 estimate D2E/DX2 ! ! A15 A(9,3,15) 108.8117 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.6825 estimate D2E/DX2 ! ! A17 A(3,4,10) 112.1526 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.0548 estimate D2E/DX2 ! ! A19 A(5,4,10) 108.1659 estimate D2E/DX2 ! ! A20 A(5,4,14) 110.0601 estimate D2E/DX2 ! ! A21 A(10,4,14) 109.7186 estimate D2E/DX2 ! ! A22 A(4,5,6) 111.6392 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.0669 estimate D2E/DX2 ! ! A24 A(4,5,13) 106.6306 estimate D2E/DX2 ! ! A25 A(6,5,11) 106.0422 estimate D2E/DX2 ! ! A26 A(6,5,13) 111.6395 estimate D2E/DX2 ! ! A27 A(11,5,13) 109.8818 estimate D2E/DX2 ! ! A28 A(1,6,5) 122.871 estimate D2E/DX2 ! ! A29 A(1,6,12) 118.4327 estimate D2E/DX2 ! ! A30 A(5,6,12) 118.6524 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 22.0996 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 143.077 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -96.9835 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -155.8501 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -34.8727 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 85.0668 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 11.4081 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -166.1463 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -170.6425 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 11.8032 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -60.7783 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0513 estimate D2E/DX2 ! ! D13 D(1,2,3,15) -179.1562 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 178.6459 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -60.5245 estimate D2E/DX2 ! ! D16 D(8,2,3,15) 60.268 estimate D2E/DX2 ! ! D17 D(16,2,3,4) 58.7122 estimate D2E/DX2 ! ! D18 D(16,2,3,9) 179.5418 estimate D2E/DX2 ! ! D19 D(16,2,3,15) -59.6657 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 69.6113 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -169.4912 estimate D2E/DX2 ! ! D22 D(2,3,4,14) -49.7396 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -52.0625 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 68.835 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -171.4135 estimate D2E/DX2 ! ! D26 D(15,3,4,5) -172.8844 estimate D2E/DX2 ! ! D27 D(15,3,4,10) -51.9869 estimate D2E/DX2 ! ! D28 D(15,3,4,14) 67.7646 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -37.4193 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 80.7065 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -159.5968 estimate D2E/DX2 ! ! D32 D(10,4,5,6) -160.6537 estimate D2E/DX2 ! ! D33 D(10,4,5,11) -42.5279 estimate D2E/DX2 ! ! D34 D(10,4,5,13) 77.1688 estimate D2E/DX2 ! ! D35 D(14,4,5,6) 79.4884 estimate D2E/DX2 ! ! D36 D(14,4,5,11) -162.3858 estimate D2E/DX2 ! ! D37 D(14,4,5,13) -42.6891 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -3.9744 estimate D2E/DX2 ! ! D39 D(4,5,6,12) 173.5748 estimate D2E/DX2 ! ! D40 D(11,5,6,1) -125.0691 estimate D2E/DX2 ! ! D41 D(11,5,6,12) 52.4801 estimate D2E/DX2 ! ! D42 D(13,5,6,1) 115.2765 estimate D2E/DX2 ! ! D43 D(13,5,6,12) -67.1743 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038222 -0.349739 -0.994052 2 6 0 0.025477 0.055405 0.038468 3 6 0 -0.637553 0.850494 1.191667 4 6 0 -1.240850 2.076224 0.526845 5 6 0 -2.445770 1.680316 -0.357814 6 6 0 -2.205662 0.331927 -1.079194 7 1 0 -0.869183 -1.195595 -1.627182 8 1 0 0.501132 -0.822548 0.422981 9 1 0 -1.386737 0.280889 1.700758 10 1 0 -1.574854 2.799413 1.241225 11 1 0 -3.328580 1.547062 0.231922 12 1 0 -3.008524 -0.100625 -1.638847 13 1 0 -2.590436 2.479948 -1.053918 14 1 0 -0.464632 2.497376 -0.077321 15 1 0 0.114156 1.139559 1.896134 16 1 0 0.755290 0.680426 -0.432299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536780 0.000000 3 C 2.525561 1.549724 0.000000 4 C 2.870450 2.434298 1.519332 0.000000 5 C 2.550905 2.984030 2.521734 1.546350 0.000000 6 C 1.354561 2.510699 2.807968 2.559843 1.547964 7 H 1.070000 2.267114 3.490851 3.934815 3.516786 8 H 2.145027 1.070000 2.164845 3.383514 3.944389 9 H 2.789472 2.192807 1.070000 2.150019 2.705119 10 H 3.898923 3.396655 2.163163 1.070000 2.137241 11 H 3.216615 3.675890 2.940738 2.173847 1.070000 12 H 2.088040 3.470287 3.812865 3.543101 2.264837 13 H 3.228015 3.730244 3.392864 2.117354 1.070000 14 H 3.045565 2.493359 2.086254 1.070000 2.161289 15 H 3.449516 2.152714 1.070000 2.142040 3.453393 16 H 2.143243 1.070000 2.146206 2.617782 3.354417 6 7 8 9 10 6 C 0.000000 7 H 2.102329 0.000000 8 H 3.303948 2.494012 0.000000 9 H 2.898513 3.677370 2.532654 0.000000 10 H 3.445396 4.968483 4.254156 2.567007 0.000000 11 H 2.111048 4.126387 4.507577 2.744345 2.379629 12 H 1.070000 2.403305 4.134004 3.732118 4.331333 13 H 2.182358 4.098897 4.758729 3.724647 2.530049 14 H 2.953659 4.025391 3.493552 2.987417 1.749966 15 H 3.858290 4.339776 2.483907 1.740163 2.456985 16 H 3.050764 2.754290 1.747865 3.049236 3.566561 11 12 13 14 15 11 H 0.000000 12 H 2.513381 0.000000 13 H 1.751719 2.678861 0.000000 14 H 3.033303 3.957190 2.339463 0.000000 15 H 3.845529 4.877015 4.220695 2.464384 0.000000 16 H 4.227321 4.028907 3.849490 2.217099 2.458344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801741 1.257469 0.073169 2 6 0 1.457783 -0.125664 0.208242 3 6 0 0.562540 -1.199459 -0.460447 4 6 0 -0.750175 -1.146356 0.302657 5 6 0 -1.504379 0.169478 0.001071 6 6 0 -0.532043 1.366041 -0.136748 7 1 0 1.407129 2.138863 0.112539 8 1 0 2.421733 -0.109452 -0.255910 9 1 0 0.409772 -1.010720 -1.502532 10 1 0 -1.394141 -1.964234 0.055105 11 1 0 -2.030077 0.107038 -0.928791 12 1 0 -0.923407 2.311915 -0.448287 13 1 0 -2.198356 0.315242 0.802351 14 1 0 -0.491512 -1.191668 1.339932 15 1 0 1.021804 -2.159241 -0.347333 16 1 0 1.564251 -0.366802 1.245265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6706097 4.5929025 2.6023752 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1984293749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.926922819596E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0004 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09135 -0.95330 -0.94850 -0.80014 -0.77072 Alpha occ. eigenvalues -- -0.65939 -0.61584 -0.56826 -0.53501 -0.50515 Alpha occ. eigenvalues -- -0.49045 -0.48205 -0.47057 -0.43239 -0.41559 Alpha occ. eigenvalues -- -0.40631 -0.34740 Alpha virt. eigenvalues -- 0.04988 0.14420 0.14827 0.16089 0.16464 Alpha virt. eigenvalues -- 0.17690 0.21701 0.22196 0.22512 0.22647 Alpha virt. eigenvalues -- 0.23294 0.23584 0.23947 0.24598 0.24867 Alpha virt. eigenvalues -- 0.25147 0.25286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163331 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247506 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.249042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.253612 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.247015 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158036 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 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 0.866744 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870363 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862288 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.875831 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869025 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.864986 0.000000 0.000000 0.000000 14 H 0.000000 0.866198 0.000000 0.000000 15 H 0.000000 0.000000 0.876834 0.000000 16 H 0.000000 0.000000 0.000000 0.862531 Mulliken charges: 1 1 C -0.163331 2 C -0.247506 3 C -0.249042 4 C -0.253612 5 C -0.247015 6 C -0.158036 7 H 0.133256 8 H 0.129637 9 H 0.137712 10 H 0.124169 11 H 0.133343 12 H 0.130975 13 H 0.135014 14 H 0.133802 15 H 0.123166 16 H 0.137469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030076 2 C 0.019600 3 C 0.011836 4 C 0.004359 5 C 0.021342 6 C -0.027061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0657 Y= -0.3147 Z= 0.0456 Tot= 0.3247 N-N= 1.471984293749D+02 E-N=-2.521247927936D+02 KE=-2.126870514983D+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 -0.011608347 0.024211276 0.018009727 2 6 -0.032989046 -0.009944391 -0.011117418 3 6 0.008161475 -0.002970129 -0.018135079 4 6 -0.018033576 -0.009479471 -0.002125230 5 6 0.021273943 -0.037535289 -0.008131169 6 6 0.023844048 0.010920571 0.011685348 7 1 0.005914564 -0.007340827 0.001416246 8 1 0.009253934 -0.014274538 0.004980525 9 1 -0.010337770 -0.011507567 0.008707210 10 1 -0.002747952 0.013403419 0.012712052 11 1 -0.015870544 0.001890867 0.010899607 12 1 -0.008283745 0.006293604 -0.006523663 13 1 -0.007154831 0.008879154 -0.015497023 14 1 0.011028671 0.016435988 -0.012461152 15 1 0.011724594 0.003418974 0.014934595 16 1 0.015824582 0.007598361 -0.009354574 ------------------------------------------------------------------- Cartesian Forces: Max 0.037535289 RMS 0.013852662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023353725 RMS 0.007653589 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.00645 0.00955 0.01066 0.01422 Eigenvalues --- 0.03009 0.03263 0.04277 0.04756 0.05037 Eigenvalues --- 0.05315 0.05778 0.06417 0.06805 0.07090 Eigenvalues --- 0.07911 0.08757 0.08974 0.09089 0.11340 Eigenvalues --- 0.11852 0.15984 0.15991 0.18193 0.18638 Eigenvalues --- 0.22001 0.26586 0.27128 0.27393 0.28486 Eigenvalues --- 0.29295 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.51816 RFO step: Lambda=-1.99131239D-02 EMin= 3.12411301D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05377014 RMS(Int)= 0.00178052 Iteration 2 RMS(Cart)= 0.00171564 RMS(Int)= 0.00041949 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00041949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90409 -0.01851 0.00000 -0.06208 -0.06205 2.84204 R2 2.55975 -0.01382 0.00000 -0.02667 -0.02659 2.53316 R3 2.02201 0.00590 0.00000 0.01504 0.01504 2.03705 R4 2.92855 0.00317 0.00000 0.00909 0.00887 2.93743 R5 2.02201 0.01762 0.00000 0.04491 0.04491 2.06692 R6 2.02201 0.01935 0.00000 0.04933 0.04933 2.07134 R7 2.87112 0.01797 0.00000 0.06418 0.06436 2.93548 R8 2.02201 0.01751 0.00000 0.04464 0.04464 2.06664 R9 2.02201 0.01899 0.00000 0.04843 0.04843 2.07043 R10 2.92218 0.00273 0.00000 0.01039 0.01032 2.93249 R11 2.02201 0.01840 0.00000 0.04692 0.04692 2.06893 R12 2.02201 0.02151 0.00000 0.05483 0.05483 2.07684 R13 2.92523 -0.02335 0.00000 -0.08202 -0.08200 2.84323 R14 2.02201 0.01887 0.00000 0.04810 0.04810 2.07011 R15 2.02201 0.01768 0.00000 0.04509 0.04509 2.06710 R16 2.02201 0.00708 0.00000 0.01806 0.01806 2.04007 A1 2.10146 0.00758 0.00000 0.03545 0.03475 2.13621 A2 2.09049 -0.01077 0.00000 -0.05602 -0.05569 2.03480 A3 2.09068 0.00316 0.00000 0.02093 0.02125 2.11193 A4 1.91674 -0.00541 0.00000 -0.00943 -0.01004 1.90670 A5 1.91009 0.00252 0.00000 0.00556 0.00583 1.91592 A6 1.90762 -0.00038 0.00000 -0.00769 -0.00751 1.90012 A7 1.92170 0.00162 0.00000 0.00839 0.00883 1.93053 A8 1.89602 0.00429 0.00000 0.02447 0.02433 1.92035 A9 1.91154 -0.00267 0.00000 -0.02142 -0.02161 1.88994 A10 1.83193 0.00130 0.00000 0.04139 0.03984 1.87177 A11 1.96112 -0.00323 0.00000 -0.04562 -0.04516 1.91596 A12 1.90494 0.00168 0.00000 0.01941 0.01840 1.92333 A13 1.93868 -0.00028 0.00000 -0.01376 -0.01293 1.92575 A14 1.92741 0.00173 0.00000 0.02066 0.01978 1.94719 A15 1.89912 -0.00102 0.00000 -0.01898 -0.01896 1.88016 A16 1.93177 -0.00822 0.00000 -0.01512 -0.01608 1.91570 A17 1.95743 0.00248 0.00000 -0.00205 -0.00174 1.95569 A18 1.85100 0.00562 0.00000 0.04813 0.04846 1.89946 A19 1.88785 0.00514 0.00000 0.02361 0.02403 1.91188 A20 1.92091 -0.00146 0.00000 -0.02362 -0.02320 1.89771 A21 1.91495 -0.00378 0.00000 -0.03253 -0.03269 1.88226 A22 1.94847 0.00082 0.00000 0.01436 0.01340 1.96187 A23 1.93848 0.00080 0.00000 -0.00196 -0.00224 1.93624 A24 1.86106 0.00247 0.00000 0.02976 0.03050 1.89156 A25 1.85078 0.00036 0.00000 0.01737 0.01754 1.86832 A26 1.94848 -0.00291 0.00000 -0.03979 -0.03968 1.90880 A27 1.91780 -0.00166 0.00000 -0.02159 -0.02176 1.89604 A28 2.14450 0.00675 0.00000 0.02614 0.02543 2.16993 A29 2.06704 0.00483 0.00000 0.03308 0.03344 2.10048 A30 2.07087 -0.01162 0.00000 -0.05960 -0.05929 2.01159 D1 0.38571 0.00035 0.00000 0.00754 0.00700 0.39271 D2 2.49717 0.00054 0.00000 0.01549 0.01524 2.51241 D3 -1.69268 -0.00142 0.00000 -0.01200 -0.01209 -1.70478 D4 -2.72010 0.00105 0.00000 -0.00471 -0.00520 -2.72530 D5 -0.60864 0.00125 0.00000 0.00323 0.00304 -0.60560 D6 1.48470 -0.00072 0.00000 -0.02425 -0.02430 1.46040 D7 0.19911 -0.00155 0.00000 -0.07591 -0.07697 0.12214 D8 -2.89980 0.00015 0.00000 -0.06419 -0.06483 -2.96463 D9 -2.97827 -0.00254 0.00000 -0.06523 -0.06578 -3.04405 D10 0.20600 -0.00084 0.00000 -0.05350 -0.05365 0.15236 D11 -1.06078 0.00332 0.00000 0.06082 0.06150 -0.99928 D12 1.04809 0.00201 0.00000 0.04512 0.04508 1.09317 D13 -3.12687 -0.00022 0.00000 0.00487 0.00491 -3.12196 D14 3.11796 0.00262 0.00000 0.05463 0.05513 -3.11010 D15 -1.05635 0.00131 0.00000 0.03893 0.03871 -1.01764 D16 1.05188 -0.00092 0.00000 -0.00132 -0.00146 1.05041 D17 1.02472 0.00226 0.00000 0.06069 0.06102 1.08574 D18 3.13360 0.00095 0.00000 0.04499 0.04460 -3.10499 D19 -1.04136 -0.00128 0.00000 0.00474 0.00443 -1.03694 D20 1.21495 -0.00467 0.00000 -0.06918 -0.06967 1.14528 D21 -2.95818 -0.00216 0.00000 -0.05101 -0.05147 -3.00965 D22 -0.86812 -0.00181 0.00000 -0.06131 -0.06152 -0.92964 D23 -0.90866 -0.00142 0.00000 -0.03217 -0.03225 -0.94092 D24 1.20140 0.00109 0.00000 -0.01400 -0.01405 1.18734 D25 -2.99173 0.00144 0.00000 -0.02430 -0.02410 -3.01583 D26 -3.01740 -0.00111 0.00000 -0.01298 -0.01287 -3.03027 D27 -0.90734 0.00140 0.00000 0.00520 0.00533 -0.90201 D28 1.18272 0.00175 0.00000 -0.00510 -0.00472 1.17800 D29 -0.65309 0.00132 0.00000 0.00977 0.00985 -0.64324 D30 1.40859 0.00283 0.00000 0.03962 0.03942 1.44801 D31 -2.78549 0.00278 0.00000 0.03064 0.03050 -2.75498 D32 -2.80394 0.00005 0.00000 0.00627 0.00650 -2.79744 D33 -0.74225 0.00156 0.00000 0.03612 0.03607 -0.70618 D34 1.34685 0.00152 0.00000 0.02714 0.02716 1.37401 D35 1.38733 0.00237 0.00000 0.04533 0.04542 1.43275 D36 -2.83417 0.00389 0.00000 0.07518 0.07499 -2.75918 D37 -0.74507 0.00384 0.00000 0.06620 0.06607 -0.67899 D38 -0.06937 0.00450 0.00000 0.07962 0.07927 0.00990 D39 3.02945 0.00318 0.00000 0.07003 0.06974 3.09919 D40 -2.18287 0.00282 0.00000 0.06269 0.06250 -2.12037 D41 0.91595 0.00150 0.00000 0.05311 0.05297 0.96892 D42 2.01195 0.00622 0.00000 0.10023 0.09977 2.11172 D43 -1.17241 0.00491 0.00000 0.09064 0.09023 -1.08218 Item Value Threshold Converged? Maximum Force 0.023354 0.000450 NO RMS Force 0.007654 0.000300 NO Maximum Displacement 0.217964 0.001800 NO RMS Displacement 0.053965 0.001200 NO Predicted change in Energy=-1.156819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042836 -0.338337 -0.961166 2 6 0 0.025721 0.017005 0.035709 3 6 0 -0.602585 0.857122 1.182729 4 6 0 -1.262829 2.103647 0.532132 5 6 0 -2.450224 1.661051 -0.363587 6 6 0 -2.175840 0.367807 -1.081903 7 1 0 -0.865354 -1.211401 -1.568008 8 1 0 0.480727 -0.895490 0.431500 9 1 0 -1.352938 0.261086 1.709718 10 1 0 -1.616155 2.819708 1.281180 11 1 0 -3.356262 1.510783 0.233518 12 1 0 -2.988677 -0.004395 -1.687051 13 1 0 -2.641727 2.449752 -1.096941 14 1 0 -0.517946 2.612718 -0.095427 15 1 0 0.167190 1.141806 1.908536 16 1 0 0.804785 0.597671 -0.471568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503942 0.000000 3 C 2.493838 1.554419 0.000000 4 C 2.870823 2.502174 1.553391 0.000000 5 C 2.517021 2.998771 2.539914 1.551808 0.000000 6 C 1.340491 2.493790 2.800556 2.540046 1.504575 7 H 1.077960 2.207918 3.451722 3.944378 3.494771 8 H 2.138032 1.093768 2.193070 3.470581 3.969703 9 H 2.754831 2.182334 1.093620 2.188574 2.731763 10 H 3.915362 3.478807 2.211054 1.094831 2.177938 11 H 3.193502 3.702474 2.985132 2.196160 1.095454 12 H 2.103503 3.472025 3.830311 3.513854 2.194357 13 H 3.216882 3.783706 3.448400 2.162181 1.093860 14 H 3.119895 2.655278 2.173238 1.099016 2.170548 15 H 3.448214 2.189218 1.095626 2.205579 3.504713 16 H 2.128267 1.096104 2.187396 2.747800 3.426006 6 7 8 9 10 6 C 0.000000 7 H 2.108926 0.000000 8 H 3.308120 2.431001 0.000000 9 H 2.912336 3.626215 2.516711 0.000000 10 H 3.450974 4.993136 4.349892 2.607580 0.000000 11 H 2.104785 4.106142 4.533413 2.784639 2.416372 12 H 1.079557 2.445309 4.161619 3.779439 4.320853 13 H 2.133488 4.096517 4.824572 3.785309 2.616127 14 H 2.959962 4.112551 3.685448 3.079924 1.773120 15 H 3.877060 4.323204 2.535847 1.768046 2.527696 16 H 3.051142 2.695234 1.774845 3.086594 3.724315 11 12 13 14 15 11 H 0.000000 12 H 2.473756 0.000000 13 H 1.778298 2.547832 0.000000 14 H 3.062435 3.935361 2.353728 0.000000 15 H 3.918743 4.919505 4.316669 2.578538 0.000000 16 H 4.318012 4.028677 3.962289 2.439573 2.523392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785910 1.236438 0.057203 2 6 0 1.479465 -0.090119 0.202351 3 6 0 0.593239 -1.202902 -0.424176 4 6 0 -0.782214 -1.156358 0.296230 5 6 0 -1.498180 0.182199 -0.025898 6 6 0 -0.539950 1.339004 -0.111585 7 1 0 1.413126 2.112997 0.072803 8 1 0 2.455783 -0.052988 -0.289331 9 1 0 0.468091 -1.017405 -1.494659 10 1 0 -1.425496 -1.994254 0.008526 11 1 0 -2.020000 0.125539 -0.987414 12 1 0 -0.984637 2.286957 -0.374419 13 1 0 -2.233571 0.377787 0.759899 14 1 0 -0.616665 -1.215885 1.381074 15 1 0 1.075276 -2.180035 -0.309077 16 1 0 1.638474 -0.292281 1.267851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7384987 4.5124159 2.5852652 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7315535884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002149 0.004452 -0.002660 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.236548169912E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004538875 0.004823065 0.002906112 2 6 -0.012817573 0.003732666 0.002810026 3 6 0.003815122 0.007554505 -0.015293202 4 6 -0.004520296 -0.013965757 0.000750472 5 6 0.012293202 -0.008125890 0.003812434 6 6 0.005519578 -0.001430988 0.001621914 7 1 0.001688471 -0.005073901 -0.000639372 8 1 0.003708628 -0.003516586 0.002676223 9 1 -0.003008039 -0.002066531 0.003351906 10 1 0.000564841 0.000995936 0.003327380 11 1 -0.005207858 0.003197299 0.004817446 12 1 -0.003146530 0.002024388 -0.006150643 13 1 -0.003926076 0.004559968 -0.004278159 14 1 0.002246361 0.003437601 -0.000313951 15 1 0.001095444 0.001900852 0.001707627 16 1 0.006233601 0.001953373 -0.001106215 ------------------------------------------------------------------- Cartesian Forces: Max 0.015293202 RMS 0.005325859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010785883 RMS 0.002452237 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.16D-02 DEPred=-1.16D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 5.0454D-01 1.1981D+00 Trust test= 1.01D+00 RLast= 3.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00634 0.00995 0.01047 0.01462 Eigenvalues --- 0.02942 0.03178 0.04194 0.04458 0.05008 Eigenvalues --- 0.05276 0.05684 0.06278 0.06973 0.07474 Eigenvalues --- 0.07920 0.08806 0.09000 0.09310 0.11419 Eigenvalues --- 0.11938 0.15516 0.15988 0.18367 0.18832 Eigenvalues --- 0.21953 0.26282 0.26754 0.27882 0.28218 Eigenvalues --- 0.31664 0.34482 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39320 0.51873 RFO step: Lambda=-4.38851789D-03 EMin= 3.09361604D-03 Quartic linear search produced a step of 0.21301. Iteration 1 RMS(Cart)= 0.05030521 RMS(Int)= 0.00195360 Iteration 2 RMS(Cart)= 0.00218824 RMS(Int)= 0.00045436 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00045435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84204 0.00075 -0.01322 0.00970 -0.00352 2.83852 R2 2.53316 -0.00119 -0.00566 -0.00015 -0.00577 2.52739 R3 2.03705 0.00475 0.00320 0.01358 0.01678 2.05383 R4 2.93743 -0.00610 0.00189 -0.02746 -0.02563 2.91179 R5 2.06692 0.00544 0.00957 0.01306 0.02262 2.08954 R6 2.07134 0.00598 0.01051 0.01433 0.02484 2.09617 R7 2.93548 -0.01079 0.01371 -0.04519 -0.03147 2.90401 R8 2.06664 0.00481 0.00951 0.01107 0.02057 2.08722 R9 2.07043 0.00239 0.01032 0.00313 0.01345 2.08388 R10 2.93249 -0.00410 0.00220 -0.01935 -0.01716 2.91533 R11 2.06893 0.00275 0.01000 0.00437 0.01437 2.08330 R12 2.07684 0.00329 0.01168 0.00538 0.01706 2.09390 R13 2.84323 0.00084 -0.01747 0.01000 -0.00743 2.83580 R14 2.07011 0.00649 0.01025 0.01607 0.02632 2.09642 R15 2.06710 0.00684 0.00960 0.01744 0.02705 2.09414 R16 2.04007 0.00512 0.00385 0.01447 0.01832 2.05839 A1 2.13621 -0.00088 0.00740 -0.00007 0.00574 2.14195 A2 2.03480 -0.00144 -0.01186 -0.00927 -0.02073 2.01407 A3 2.11193 0.00232 0.00453 0.01016 0.01508 2.12701 A4 1.90670 0.00076 -0.00214 0.01916 0.01564 1.92235 A5 1.91592 0.00112 0.00124 0.01368 0.01556 1.93147 A6 1.90012 0.00039 -0.00160 0.01123 0.00984 1.90996 A7 1.93053 -0.00075 0.00188 -0.01328 -0.01137 1.91916 A8 1.92035 -0.00055 0.00518 -0.00860 -0.00320 1.91715 A9 1.88994 -0.00096 -0.00460 -0.02210 -0.02706 1.86288 A10 1.87177 0.00219 0.00849 0.02768 0.03538 1.90715 A11 1.91596 -0.00048 -0.00962 -0.00147 -0.01086 1.90510 A12 1.92333 0.00032 0.00392 0.00819 0.01214 1.93547 A13 1.92575 -0.00100 -0.00275 -0.01201 -0.01466 1.91108 A14 1.94719 -0.00120 0.00421 -0.01599 -0.01226 1.93493 A15 1.88016 0.00014 -0.00404 -0.00636 -0.01063 1.86953 A16 1.91570 0.00165 -0.00342 0.01665 0.01185 1.92754 A17 1.95569 -0.00152 -0.00037 -0.02754 -0.02765 1.92804 A18 1.89946 -0.00060 0.01032 0.00114 0.01175 1.91121 A19 1.91188 0.00087 0.00512 0.01009 0.01595 1.92783 A20 1.89771 -0.00009 -0.00494 0.01036 0.00546 1.90318 A21 1.88226 -0.00033 -0.00696 -0.01023 -0.01745 1.86481 A22 1.96187 0.00065 0.00285 0.01047 0.01176 1.97363 A23 1.93624 -0.00147 -0.00048 -0.01833 -0.01898 1.91726 A24 1.89156 0.00023 0.00650 0.00062 0.00760 1.89915 A25 1.86832 0.00182 0.00374 0.03279 0.03714 1.90546 A26 1.90880 -0.00005 -0.00845 -0.00066 -0.00877 1.90002 A27 1.89604 -0.00123 -0.00463 -0.02608 -0.03094 1.86510 A28 2.16993 -0.00212 0.00542 -0.01006 -0.00612 2.16381 A29 2.10048 0.00293 0.00712 0.01508 0.02268 2.12316 A30 2.01159 -0.00082 -0.01263 -0.00335 -0.01551 1.99608 D1 0.39271 -0.00033 0.00149 0.00509 0.00655 0.39926 D2 2.51241 -0.00007 0.00325 0.00946 0.01265 2.52506 D3 -1.70478 -0.00035 -0.00258 -0.00268 -0.00523 -1.71001 D4 -2.72530 -0.00047 -0.00111 -0.03458 -0.03545 -2.76075 D5 -0.60560 -0.00021 0.00065 -0.03020 -0.02935 -0.63495 D6 1.46040 -0.00049 -0.00518 -0.04235 -0.04723 1.41317 D7 0.12214 -0.00228 -0.01639 -0.08134 -0.09782 0.02433 D8 -2.96463 -0.00200 -0.01381 -0.11985 -0.13427 -3.09890 D9 -3.04405 -0.00219 -0.01401 -0.04022 -0.05362 -3.09768 D10 0.15236 -0.00192 -0.01143 -0.07873 -0.09007 0.06228 D11 -0.99928 0.00083 0.01310 0.04766 0.06140 -0.93788 D12 1.09317 0.00066 0.00960 0.04879 0.05843 1.15160 D13 -3.12196 0.00073 0.00105 0.04506 0.04604 -3.07592 D14 -3.11010 -0.00058 0.01174 0.02666 0.03913 -3.07096 D15 -1.01764 -0.00075 0.00825 0.02779 0.03616 -0.98148 D16 1.05041 -0.00068 -0.00031 0.02406 0.02377 1.07418 D17 1.08574 0.00144 0.01300 0.06800 0.08134 1.16708 D18 -3.10499 0.00127 0.00950 0.06913 0.07836 -3.02663 D19 -1.03694 0.00134 0.00094 0.06540 0.06597 -0.97097 D20 1.14528 -0.00083 -0.01484 -0.04204 -0.05731 1.08797 D21 -3.00965 0.00040 -0.01096 -0.03613 -0.04762 -3.05727 D22 -0.92964 -0.00133 -0.01310 -0.06508 -0.07843 -1.00807 D23 -0.94092 -0.00101 -0.00687 -0.05011 -0.05690 -0.99782 D24 1.18734 0.00023 -0.00299 -0.04421 -0.04722 1.14012 D25 -3.01583 -0.00151 -0.00513 -0.07316 -0.07803 -3.09386 D26 -3.03027 0.00026 -0.00274 -0.02367 -0.02658 -3.05685 D27 -0.90201 0.00149 0.00114 -0.01776 -0.01690 -0.91891 D28 1.17800 -0.00024 -0.00100 -0.04671 -0.04771 1.13029 D29 -0.64324 0.00023 0.00210 -0.01809 -0.01602 -0.65926 D30 1.44801 0.00197 0.00840 0.01811 0.02618 1.47419 D31 -2.75498 -0.00027 0.00650 -0.02434 -0.01779 -2.77277 D32 -2.79744 0.00046 0.00138 -0.00135 0.00011 -2.79733 D33 -0.70618 0.00219 0.00768 0.03485 0.04230 -0.66388 D34 1.37401 -0.00004 0.00578 -0.00759 -0.00166 1.37234 D35 1.43275 0.00042 0.00967 -0.00076 0.00885 1.44160 D36 -2.75918 0.00215 0.01597 0.03544 0.05105 -2.70813 D37 -0.67899 -0.00008 0.01407 -0.00700 0.00708 -0.67191 D38 0.00990 0.00138 0.01688 0.08160 0.09863 0.10853 D39 3.09919 0.00123 0.01485 0.11890 0.13377 -3.05023 D40 -2.12037 0.00158 0.01331 0.07573 0.08886 -2.03150 D41 0.96892 0.00142 0.01128 0.11302 0.12400 1.09292 D42 2.11172 0.00205 0.02125 0.08874 0.10983 2.22155 D43 -1.08218 0.00189 0.01922 0.12603 0.14497 -0.93721 Item Value Threshold Converged? Maximum Force 0.010786 0.000450 NO RMS Force 0.002452 0.000300 NO Maximum Displacement 0.237310 0.001800 NO RMS Displacement 0.050180 0.001200 NO Predicted change in Energy=-2.850691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060188 -0.357017 -0.950881 2 6 0 0.008544 -0.005299 0.044285 3 6 0 -0.577060 0.880132 1.161116 4 6 0 -1.276836 2.094609 0.531104 5 6 0 -2.455278 1.638273 -0.353792 6 6 0 -2.166507 0.376724 -1.113420 7 1 0 -0.867042 -1.244098 -1.548378 8 1 0 0.451538 -0.919615 0.480679 9 1 0 -1.310010 0.292882 1.742373 10 1 0 -1.628389 2.786177 1.314370 11 1 0 -3.359630 1.488459 0.271050 12 1 0 -2.948780 0.084108 -1.812630 13 1 0 -2.693313 2.444657 -1.075687 14 1 0 -0.553134 2.656441 -0.092082 15 1 0 0.211042 1.201118 1.862475 16 1 0 0.830095 0.532982 -0.471212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502082 0.000000 3 C 2.494891 1.540854 0.000000 4 C 2.872922 2.509742 1.536735 0.000000 5 C 2.506785 2.988346 2.529314 1.542728 0.000000 6 C 1.337436 2.493406 2.820156 2.539115 1.500643 7 H 1.086840 2.199511 3.455112 3.954635 3.501084 8 H 2.156664 1.105739 2.181765 3.474963 3.960899 9 H 2.781797 2.170484 1.104508 2.171288 2.741464 10 H 3.915850 3.476349 2.182152 1.102434 2.187280 11 H 3.191603 3.691522 2.984121 2.184737 1.109380 12 H 2.122259 3.493121 3.886114 3.511495 2.187963 13 H 3.245311 3.815318 3.453918 2.170419 1.108173 14 H 3.174203 2.723772 2.174017 1.108044 2.173318 15 H 3.458147 2.191406 1.102742 2.187385 3.494597 16 H 2.143677 1.109247 2.182910 2.807575 3.468305 6 7 8 9 10 6 C 0.000000 7 H 2.122466 0.000000 8 H 3.328034 2.441519 0.000000 9 H 2.982646 3.658903 2.482956 0.000000 10 H 3.462543 5.001809 4.330593 2.549720 0.000000 11 H 2.139219 4.121915 4.513067 2.791978 2.402037 12 H 1.089252 2.483464 4.222427 3.920103 4.338518 13 H 2.134314 4.143140 4.861141 3.805933 2.638763 14 H 2.973754 4.175349 3.758404 3.086179 1.775137 15 H 3.897219 4.333043 2.542579 1.775645 2.489244 16 H 3.068627 2.683016 1.777482 3.088310 3.782769 11 12 13 14 15 11 H 0.000000 12 H 2.546120 0.000000 13 H 1.781009 2.486069 0.000000 14 H 3.061448 3.913605 2.364889 0.000000 15 H 3.919808 4.973790 4.314448 2.553864 0.000000 16 H 4.360928 4.034946 4.053924 2.562448 2.505141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757680 1.256474 0.031978 2 6 0 1.481683 -0.051037 0.181930 3 6 0 0.621771 -1.200875 -0.377226 4 6 0 -0.763783 -1.167160 0.286594 5 6 0 -1.490744 0.151140 -0.050481 6 6 0 -0.572180 1.337303 -0.084966 7 1 0 1.387674 2.142035 0.042473 8 1 0 2.455838 -0.019802 -0.340282 9 1 0 0.510841 -1.072807 -1.468662 10 1 0 -1.366411 -2.032547 -0.034822 11 1 0 -2.003538 0.058791 -1.029888 12 1 0 -1.076013 2.291741 -0.232168 13 1 0 -2.277856 0.329482 0.708924 14 1 0 -0.649350 -1.246079 1.385884 15 1 0 1.112381 -2.174705 -0.212921 16 1 0 1.699872 -0.231177 1.254484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7337985 4.5375991 2.5690799 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5980229607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.002554 0.001233 -0.010710 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537628500649E-02 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001113522 0.000720898 -0.001228117 2 6 -0.002426978 0.000900553 0.002054092 3 6 0.001363547 0.001388691 -0.002734872 4 6 -0.000791678 -0.002393975 -0.001163425 5 6 0.002415222 0.001091864 0.001610973 6 6 -0.000581456 -0.001043875 -0.000185383 7 1 -0.000419258 -0.000930752 0.000512937 8 1 0.000330581 -0.000156791 -0.000403275 9 1 -0.000076915 -0.000380654 0.002007535 10 1 -0.000404002 0.000352831 -0.000032696 11 1 0.000236465 0.000157549 -0.000463915 12 1 0.000761739 0.000341141 -0.000948757 13 1 -0.001718939 0.000495166 0.000234438 14 1 -0.000245991 0.000438541 0.001186054 15 1 0.000108334 -0.000032195 -0.000332835 16 1 0.000335808 -0.000948990 -0.000112753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734872 RMS 0.001101875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537804 RMS 0.000476164 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.01D-03 DEPred=-2.85D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 8.4853D-01 1.3587D+00 Trust test= 1.06D+00 RLast= 4.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00589 0.00939 0.01079 0.01430 Eigenvalues --- 0.02998 0.03082 0.04043 0.04178 0.04953 Eigenvalues --- 0.05227 0.05635 0.06037 0.07187 0.07810 Eigenvalues --- 0.08075 0.09003 0.09124 0.09524 0.11603 Eigenvalues --- 0.12093 0.15659 0.16006 0.18452 0.18867 Eigenvalues --- 0.21930 0.26186 0.26869 0.28100 0.28163 Eigenvalues --- 0.31594 0.34422 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37339 Eigenvalues --- 0.39160 0.52003 RFO step: Lambda=-7.33616611D-04 EMin= 3.04171220D-03 Quartic linear search produced a step of 0.26434. Iteration 1 RMS(Cart)= 0.04594645 RMS(Int)= 0.00113766 Iteration 2 RMS(Cart)= 0.00132486 RMS(Int)= 0.00036232 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00036232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83852 -0.00006 -0.00093 0.00163 0.00069 2.83921 R2 2.52739 0.00022 -0.00153 0.00036 -0.00108 2.52631 R3 2.05383 0.00040 0.00444 -0.00122 0.00322 2.05705 R4 2.91179 -0.00098 -0.00678 0.00281 -0.00408 2.90771 R5 2.08954 0.00010 0.00598 -0.00305 0.00293 2.09248 R6 2.09617 -0.00016 0.00657 -0.00426 0.00230 2.09848 R7 2.90401 -0.00073 -0.00832 0.00408 -0.00429 2.89972 R8 2.08722 0.00131 0.00544 0.00132 0.00676 2.09398 R9 2.08388 -0.00014 0.00355 -0.00243 0.00112 2.08500 R10 2.91533 -0.00118 -0.00454 -0.00415 -0.00867 2.90666 R11 2.08330 0.00033 0.00380 -0.00100 0.00280 2.08609 R12 2.09390 -0.00061 0.00451 -0.00453 -0.00002 2.09388 R13 2.83580 0.00154 -0.00196 0.00413 0.00228 2.83808 R14 2.09642 -0.00048 0.00696 -0.00555 0.00140 2.09783 R15 2.09414 0.00058 0.00715 -0.00215 0.00500 2.09914 R16 2.05839 -0.00003 0.00484 -0.00290 0.00194 2.06033 A1 2.14195 -0.00041 0.00152 0.00353 0.00382 2.14577 A2 2.01407 0.00020 -0.00548 0.00106 -0.00397 2.01010 A3 2.12701 0.00022 0.00399 -0.00413 0.00030 2.12731 A4 1.92235 0.00066 0.00413 0.01997 0.02269 1.94504 A5 1.93147 -0.00003 0.00411 -0.00516 -0.00070 1.93078 A6 1.90996 -0.00077 0.00260 -0.01247 -0.00962 1.90034 A7 1.91916 0.00005 -0.00301 0.00331 0.00055 1.91971 A8 1.91715 0.00040 -0.00085 0.00114 0.00060 1.91775 A9 1.86288 -0.00035 -0.00715 -0.00782 -0.01523 1.84765 A10 1.90715 0.00034 0.00935 0.01087 0.01911 1.92626 A11 1.90510 -0.00007 -0.00287 0.00528 0.00251 1.90761 A12 1.93547 0.00002 0.00321 -0.00904 -0.00536 1.93011 A13 1.91108 -0.00008 -0.00388 0.00472 0.00092 1.91201 A14 1.93493 0.00007 -0.00324 -0.00310 -0.00608 1.92885 A15 1.86953 -0.00030 -0.00281 -0.00883 -0.01187 1.85767 A16 1.92754 0.00059 0.00313 0.00800 0.01002 1.93756 A17 1.92804 -0.00010 -0.00731 0.00155 -0.00542 1.92262 A18 1.91121 -0.00008 0.00311 0.00053 0.00379 1.91500 A19 1.92783 -0.00012 0.00422 -0.00854 -0.00380 1.92403 A20 1.90318 -0.00011 0.00144 0.00373 0.00521 1.90839 A21 1.86481 -0.00021 -0.00461 -0.00564 -0.01042 1.85439 A22 1.97363 -0.00013 0.00311 -0.00038 0.00156 1.97519 A23 1.91726 0.00031 -0.00502 0.00048 -0.00435 1.91291 A24 1.89915 0.00028 0.00201 0.00844 0.01070 1.90985 A25 1.90546 -0.00018 0.00982 -0.01148 -0.00130 1.90416 A26 1.90002 0.00032 -0.00232 0.01032 0.00827 1.90829 A27 1.86510 -0.00064 -0.00818 -0.00763 -0.01592 1.84918 A28 2.16381 -0.00023 -0.00162 -0.00069 -0.00335 2.16047 A29 2.12316 -0.00028 0.00600 -0.00565 0.00080 2.12396 A30 1.99608 0.00050 -0.00410 0.00610 0.00244 1.99852 D1 0.39926 -0.00021 0.00173 -0.04374 -0.04215 0.35711 D2 2.52506 0.00027 0.00334 -0.02960 -0.02639 2.49867 D3 -1.71001 -0.00064 -0.00138 -0.04978 -0.05103 -1.76103 D4 -2.76075 0.00015 -0.00937 -0.01574 -0.02520 -2.78594 D5 -0.63495 0.00063 -0.00776 -0.00160 -0.00943 -0.64438 D6 1.41317 -0.00028 -0.01249 -0.02178 -0.03407 1.37910 D7 0.02433 -0.00034 -0.02586 -0.01194 -0.03783 -0.01350 D8 -3.09890 -0.00029 -0.03549 0.00414 -0.03151 -3.13041 D9 -3.09768 -0.00072 -0.01417 -0.04177 -0.05586 3.12965 D10 0.06228 -0.00067 -0.02381 -0.02570 -0.04955 0.01274 D11 -0.93788 0.00064 0.01623 0.06279 0.07930 -0.85857 D12 1.15160 0.00072 0.01545 0.07822 0.09369 1.24529 D13 -3.07592 0.00032 0.01217 0.06529 0.07758 -2.99834 D14 -3.07096 0.00021 0.01034 0.05388 0.06449 -3.00647 D15 -0.98148 0.00029 0.00956 0.06931 0.07888 -0.90260 D16 1.07418 -0.00011 0.00628 0.05638 0.06277 1.13694 D17 1.16708 0.00037 0.02150 0.06076 0.08232 1.24940 D18 -3.02663 0.00045 0.02071 0.07619 0.09671 -2.92992 D19 -0.97097 0.00005 0.01744 0.06326 0.08060 -0.89037 D20 1.08797 -0.00055 -0.01515 -0.02772 -0.04320 1.04477 D21 -3.05727 -0.00036 -0.01259 -0.03204 -0.04491 -3.10218 D22 -1.00807 -0.00073 -0.02073 -0.03768 -0.05853 -1.06660 D23 -0.99782 -0.00063 -0.01504 -0.04358 -0.05864 -1.05646 D24 1.14012 -0.00044 -0.01248 -0.04789 -0.06036 1.07977 D25 -3.09386 -0.00080 -0.02063 -0.05354 -0.07397 3.11535 D26 -3.05685 -0.00026 -0.00703 -0.03378 -0.04106 -3.09791 D27 -0.91891 -0.00007 -0.00447 -0.03810 -0.04277 -0.96168 D28 1.13029 -0.00043 -0.01261 -0.04374 -0.05639 1.07390 D29 -0.65926 0.00013 -0.00423 -0.02970 -0.03381 -0.69307 D30 1.47419 0.00004 0.00692 -0.04443 -0.03758 1.43661 D31 -2.77277 -0.00039 -0.00470 -0.04848 -0.05307 -2.82584 D32 -2.79733 -0.00007 0.00003 -0.03130 -0.03115 -2.82848 D33 -0.66388 -0.00016 0.01118 -0.04602 -0.03492 -0.69880 D34 1.37234 -0.00059 -0.00044 -0.05008 -0.05041 1.32193 D35 1.44160 0.00032 0.00234 -0.02173 -0.01941 1.42219 D36 -2.70813 0.00022 0.01349 -0.03646 -0.02317 -2.73131 D37 -0.67191 -0.00020 0.00187 -0.04051 -0.03866 -0.71058 D38 0.10853 0.00036 0.02607 0.05010 0.07618 0.18471 D39 -3.05023 0.00030 0.03536 0.03497 0.07026 -2.97997 D40 -2.03150 0.00018 0.02349 0.05810 0.08164 -1.94986 D41 1.09292 0.00012 0.03278 0.04297 0.07573 1.16865 D42 2.22155 0.00086 0.02903 0.06782 0.09680 2.31835 D43 -0.93721 0.00080 0.03832 0.05269 0.09089 -0.84632 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.148284 0.001800 NO RMS Displacement 0.045872 0.001200 NO Predicted change in Energy=-5.503162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058272 -0.352416 -0.964925 2 6 0 -0.008184 -0.028547 0.059658 3 6 0 -0.559191 0.900380 1.155588 4 6 0 -1.286563 2.095980 0.526260 5 6 0 -2.462517 1.628295 -0.347965 6 6 0 -2.150548 0.396286 -1.148203 7 1 0 -0.868177 -1.246498 -1.556028 8 1 0 0.391657 -0.955401 0.514807 9 1 0 -1.263331 0.333370 1.796319 10 1 0 -1.645255 2.780797 1.314290 11 1 0 -3.347403 1.430939 0.292658 12 1 0 -2.905070 0.136461 -1.891098 13 1 0 -2.760400 2.448051 -1.035849 14 1 0 -0.578190 2.680538 -0.093612 15 1 0 0.254189 1.246507 1.815861 16 1 0 0.852307 0.455787 -0.448389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502446 0.000000 3 C 2.512997 1.538693 0.000000 4 C 2.875829 2.523011 1.534465 0.000000 5 C 2.505146 2.989152 2.532427 1.538137 0.000000 6 C 1.336867 2.495824 2.844993 2.537569 1.501849 7 H 1.088542 2.198507 3.472380 3.960193 3.502252 8 H 2.157659 1.107290 2.181429 3.482453 3.945398 9 H 2.852511 2.173102 1.108084 2.172644 2.777199 10 H 3.918723 3.485185 2.177312 1.103914 2.181576 11 H 3.162592 3.651680 2.966525 2.178052 1.110122 12 H 2.123079 3.496373 3.920335 3.507549 2.191502 13 H 3.277939 3.861135 3.470304 2.176312 1.110819 14 H 3.191939 2.772641 2.174816 1.108036 2.173154 15 H 3.465815 2.186058 1.103336 2.181420 3.494052 16 H 2.137829 1.110467 2.182368 2.866172 3.517516 6 7 8 9 10 6 C 0.000000 7 H 2.123567 0.000000 8 H 3.324977 2.441368 0.000000 9 H 3.075927 3.726978 2.458087 0.000000 10 H 3.464836 5.006165 4.329822 2.523512 0.000000 11 H 2.139872 4.090584 4.441232 2.794461 2.400657 12 H 1.090278 2.484710 4.224803 4.041179 4.342138 13 H 2.143428 4.183394 4.891164 3.838524 2.622485 14 H 2.966864 4.200520 3.811933 3.090381 1.769426 15 H 3.910411 4.341016 2.561257 1.771177 2.492690 16 H 3.083897 2.661711 1.769575 3.087009 3.840641 11 12 13 14 15 11 H 0.000000 12 H 2.576844 0.000000 13 H 1.773138 2.468973 0.000000 14 H 3.062555 3.888143 2.388285 0.000000 15 H 3.914796 4.995465 4.320151 2.528911 0.000000 16 H 4.374659 4.037483 4.167239 2.668653 2.471803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737457 1.272590 0.032702 2 6 0 1.486660 -0.024020 0.154532 3 6 0 0.642027 -1.210497 -0.341899 4 6 0 -0.756306 -1.171484 0.288757 5 6 0 -1.489603 0.130568 -0.075664 6 6 0 -0.594489 1.336448 -0.062457 7 1 0 1.357776 2.167078 0.028387 8 1 0 2.440454 0.022460 -0.406010 9 1 0 0.552716 -1.160187 -1.445232 10 1 0 -1.345539 -2.045921 -0.038031 11 1 0 -1.949145 0.030274 -1.081215 12 1 0 -1.116776 2.288460 -0.160410 13 1 0 -2.332132 0.290143 0.630453 14 1 0 -0.671730 -1.248942 1.390841 15 1 0 1.143126 -2.166337 -0.112511 16 1 0 1.766772 -0.178657 1.217905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126922 4.5381869 2.5486427 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4415927096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.003368 0.001623 -0.006931 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599188085735E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663264 -0.000412981 0.001018730 2 6 -0.000601726 0.000729839 0.000225325 3 6 -0.000211194 -0.000887498 -0.000671473 4 6 0.000460549 -0.000139238 -0.000888789 5 6 0.000157898 0.000975825 -0.000731716 6 6 -0.001209417 0.000029146 0.000410346 7 1 0.000056786 0.000532184 -0.000091909 8 1 -0.000579182 0.000077814 -0.000162980 9 1 0.000415286 0.000262530 0.000146603 10 1 -0.000408811 0.000270398 0.000064679 11 1 0.000116853 -0.000637477 -0.000470239 12 1 0.000896691 0.000259345 0.000060961 13 1 -0.000065628 -0.000569210 0.000852306 14 1 0.000000211 -0.000346764 0.000492587 15 1 0.000449557 0.000027037 -0.000232320 16 1 -0.000141137 -0.000170951 -0.000022110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209417 RMS 0.000509358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282206 RMS 0.000300920 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.16D-04 DEPred=-5.50D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 1.4270D+00 1.1822D+00 Trust test= 1.12D+00 RLast= 3.94D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00559 0.00897 0.01124 0.01462 Eigenvalues --- 0.02952 0.03084 0.03950 0.04199 0.04904 Eigenvalues --- 0.05202 0.05594 0.05873 0.07332 0.08006 Eigenvalues --- 0.08189 0.09211 0.09348 0.09521 0.11709 Eigenvalues --- 0.12185 0.15651 0.15992 0.18604 0.18952 Eigenvalues --- 0.21879 0.26069 0.26879 0.28217 0.28282 Eigenvalues --- 0.32198 0.34373 0.37182 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.39473 0.52092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.82000340D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34897 -0.34897 Iteration 1 RMS(Cart)= 0.03466788 RMS(Int)= 0.00064085 Iteration 2 RMS(Cart)= 0.00074259 RMS(Int)= 0.00021041 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83921 -0.00115 0.00024 -0.00390 -0.00364 2.83557 R2 2.52631 -0.00005 -0.00038 -0.00018 -0.00049 2.52582 R3 2.05705 -0.00038 0.00112 -0.00177 -0.00065 2.05640 R4 2.90771 -0.00128 -0.00143 -0.00400 -0.00551 2.90220 R5 2.09248 -0.00034 0.00102 -0.00176 -0.00073 2.09174 R6 2.09848 -0.00017 0.00080 -0.00106 -0.00026 2.09822 R7 2.89972 0.00001 -0.00150 0.00027 -0.00123 2.89849 R8 2.09398 -0.00031 0.00236 -0.00226 0.00009 2.09407 R9 2.08500 0.00020 0.00039 0.00035 0.00074 2.08574 R10 2.90666 -0.00002 -0.00303 -0.00012 -0.00318 2.90347 R11 2.08609 0.00035 0.00098 0.00064 0.00162 2.08771 R12 2.09388 -0.00046 -0.00001 -0.00187 -0.00188 2.09201 R13 2.83808 -0.00062 0.00080 -0.00478 -0.00394 2.83415 R14 2.09783 -0.00025 0.00049 -0.00117 -0.00069 2.09714 R15 2.09914 -0.00093 0.00175 -0.00415 -0.00241 2.09673 R16 2.06033 -0.00072 0.00068 -0.00284 -0.00216 2.05817 A1 2.14577 0.00016 0.00133 0.00287 0.00351 2.14928 A2 2.01010 0.00000 -0.00139 -0.00041 -0.00161 2.00850 A3 2.12731 -0.00016 0.00011 -0.00250 -0.00219 2.12512 A4 1.94504 0.00024 0.00792 0.00561 0.01278 1.95782 A5 1.93078 -0.00023 -0.00024 -0.00537 -0.00545 1.92533 A6 1.90034 -0.00018 -0.00336 -0.00144 -0.00464 1.89570 A7 1.91971 -0.00001 0.00019 -0.00190 -0.00145 1.91826 A8 1.91775 0.00004 0.00021 -0.00036 -0.00001 1.91774 A9 1.84765 0.00014 -0.00532 0.00332 -0.00213 1.84552 A10 1.92626 -0.00008 0.00667 0.00068 0.00663 1.93289 A11 1.90761 0.00005 0.00087 0.00306 0.00397 1.91158 A12 1.93011 -0.00013 -0.00187 -0.00581 -0.00737 1.92274 A13 1.91201 0.00002 0.00032 0.00199 0.00242 1.91443 A14 1.92885 0.00015 -0.00212 -0.00089 -0.00278 1.92607 A15 1.85767 -0.00002 -0.00414 0.00110 -0.00315 1.85452 A16 1.93756 0.00009 0.00350 -0.00054 0.00233 1.93989 A17 1.92262 0.00008 -0.00189 0.00215 0.00046 1.92308 A18 1.91500 -0.00016 0.00132 -0.00336 -0.00190 1.91310 A19 1.92403 -0.00013 -0.00133 -0.00277 -0.00381 1.92023 A20 1.90839 0.00010 0.00182 0.00279 0.00467 1.91306 A21 1.85439 0.00003 -0.00364 0.00182 -0.00191 1.85248 A22 1.97519 -0.00027 0.00054 -0.00420 -0.00433 1.97086 A23 1.91291 0.00060 -0.00152 0.00551 0.00410 1.91701 A24 1.90985 -0.00004 0.00373 0.00067 0.00461 1.91446 A25 1.90416 -0.00045 -0.00045 -0.00828 -0.00853 1.89563 A26 1.90829 0.00028 0.00288 0.00454 0.00761 1.91590 A27 1.84918 -0.00010 -0.00556 0.00217 -0.00345 1.84573 A28 2.16047 -0.00005 -0.00117 -0.00133 -0.00310 2.15737 A29 2.12396 -0.00024 0.00028 -0.00137 -0.00085 2.12311 A30 1.99852 0.00030 0.00085 0.00308 0.00417 2.00269 D1 0.35711 0.00008 -0.01471 -0.01918 -0.03403 0.32308 D2 2.49867 0.00006 -0.00921 -0.02149 -0.03082 2.46785 D3 -1.76103 0.00000 -0.01781 -0.02136 -0.03910 -1.80013 D4 -2.78594 -0.00016 -0.00879 -0.04925 -0.05820 -2.84414 D5 -0.64438 -0.00017 -0.00329 -0.05157 -0.05500 -0.69938 D6 1.37910 -0.00024 -0.01189 -0.05143 -0.06327 1.31583 D7 -0.01350 -0.00006 -0.01320 -0.00556 -0.01888 -0.03238 D8 -3.13041 -0.00031 -0.01100 -0.02526 -0.03633 3.11645 D9 3.12965 0.00019 -0.01949 0.02650 0.00687 3.13651 D10 0.01274 -0.00006 -0.01729 0.00679 -0.01058 0.00216 D11 -0.85857 0.00009 0.02767 0.02180 0.04954 -0.80904 D12 1.24529 0.00010 0.03270 0.02664 0.05932 1.30461 D13 -2.99834 0.00003 0.02707 0.02642 0.05357 -2.94477 D14 -3.00647 0.00022 0.02251 0.02612 0.04868 -2.95779 D15 -0.90260 0.00024 0.02753 0.03097 0.05847 -0.84414 D16 1.13694 0.00017 0.02190 0.03075 0.05272 1.18966 D17 1.24940 0.00004 0.02873 0.02342 0.05211 1.30151 D18 -2.92992 0.00005 0.03375 0.02826 0.06189 -2.86802 D19 -0.89037 -0.00002 0.02813 0.02804 0.05615 -0.83422 D20 1.04477 -0.00009 -0.01507 0.00038 -0.01490 1.02987 D21 -3.10218 -0.00014 -0.01567 -0.00202 -0.01784 -3.12002 D22 -1.06660 -0.00016 -0.02043 -0.00053 -0.02100 -1.08760 D23 -1.05646 -0.00012 -0.02046 -0.00511 -0.02564 -1.08209 D24 1.07977 -0.00017 -0.02106 -0.00751 -0.02857 1.05120 D25 3.11535 -0.00019 -0.02581 -0.00602 -0.03174 3.08361 D26 -3.09791 -0.00020 -0.01433 -0.00712 -0.02161 -3.11952 D27 -0.96168 -0.00025 -0.01493 -0.00952 -0.02455 -0.98623 D28 1.07390 -0.00027 -0.01968 -0.00803 -0.02772 1.04619 D29 -0.69307 0.00006 -0.01180 -0.02471 -0.03642 -0.72949 D30 1.43661 -0.00027 -0.01311 -0.03424 -0.04738 1.38923 D31 -2.82584 -0.00008 -0.01852 -0.02814 -0.04659 -2.87243 D32 -2.82848 0.00000 -0.01087 -0.02516 -0.03596 -2.86444 D33 -0.69880 -0.00034 -0.01219 -0.03469 -0.04692 -0.74572 D34 1.32193 -0.00015 -0.01759 -0.02859 -0.04612 1.27581 D35 1.42219 -0.00002 -0.00677 -0.02740 -0.03418 1.38801 D36 -2.73131 -0.00035 -0.00809 -0.03693 -0.04515 -2.77645 D37 -0.71058 -0.00016 -0.01349 -0.03084 -0.04435 -0.75493 D38 0.18471 0.00008 0.02658 0.02831 0.05482 0.23953 D39 -2.97997 0.00030 0.02452 0.04669 0.07112 -2.90885 D40 -1.94986 -0.00018 0.02849 0.03011 0.05862 -1.89124 D41 1.16865 0.00005 0.02643 0.04848 0.07491 1.24356 D42 2.31835 0.00004 0.03378 0.02960 0.06331 2.38166 D43 -0.84632 0.00026 0.03172 0.04797 0.07961 -0.76671 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.103384 0.001800 NO RMS Displacement 0.034648 0.001200 NO Predicted change in Energy=-1.370791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058483 -0.347318 -0.968145 2 6 0 -0.022973 -0.043160 0.074337 3 6 0 -0.550853 0.912954 1.154060 4 6 0 -1.288997 2.097163 0.517362 5 6 0 -2.471527 1.617837 -0.338534 6 6 0 -2.143924 0.408102 -1.162256 7 1 0 -0.852432 -1.222308 -1.581424 8 1 0 0.336949 -0.979132 0.543001 9 1 0 -1.236943 0.365346 1.830348 10 1 0 -1.645333 2.789936 1.300692 11 1 0 -3.336262 1.378156 0.314421 12 1 0 -2.868639 0.177494 -1.941885 13 1 0 -2.812398 2.441077 -0.999723 14 1 0 -0.586885 2.678193 -0.111115 15 1 0 0.281355 1.272816 1.783457 16 1 0 0.862397 0.403376 -0.425224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500520 0.000000 3 C 2.519867 1.535777 0.000000 4 C 2.869731 2.525880 1.533816 0.000000 5 C 2.500988 2.987439 2.532525 1.536453 0.000000 6 C 1.336608 2.496243 2.856233 2.530798 1.499767 7 H 1.088198 2.195435 3.483269 3.951504 3.497524 8 H 2.151739 1.106903 2.177515 3.479648 3.925416 9 H 2.893321 2.173517 1.108134 2.173898 2.792308 10 H 3.915914 3.487468 2.177717 1.104770 2.177952 11 H 3.132174 3.613262 2.946169 2.179323 1.109759 12 H 2.121382 3.494518 3.936739 3.496898 2.191580 13 H 3.294293 3.886635 3.476856 2.177286 1.109544 14 H 3.179721 2.785346 2.172104 1.107042 2.174385 15 H 3.462848 2.178417 1.103726 2.179117 3.492885 16 H 2.132624 1.110332 2.179698 2.895838 3.549293 6 7 8 9 10 6 C 0.000000 7 H 2.121766 0.000000 8 H 3.314671 2.446823 0.000000 9 H 3.127319 3.782682 2.437626 0.000000 10 H 3.462345 5.003338 4.325438 2.515146 0.000000 11 H 2.131490 4.065225 4.370530 2.780460 2.413523 12 H 1.089135 2.480820 4.217610 4.114301 4.340005 13 H 2.146220 4.195264 4.898593 3.847080 2.603008 14 H 2.946622 4.176869 3.828493 3.088870 1.768049 15 H 3.912407 4.339763 2.571594 1.769444 2.499368 16 H 3.095352 2.630644 1.767734 3.081604 3.868225 11 12 13 14 15 11 H 0.000000 12 H 2.598304 0.000000 13 H 1.769523 2.452477 0.000000 14 H 3.070872 3.848587 2.408061 0.000000 15 H 3.905934 5.000037 4.322294 2.513628 0.000000 16 H 4.373330 4.033847 4.241037 2.715488 2.443728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688756 1.297670 0.032783 2 6 0 1.487572 0.031405 0.132927 3 6 0 0.685917 -1.197147 -0.321629 4 6 0 -0.717227 -1.189963 0.297830 5 6 0 -1.490694 0.077729 -0.096368 6 6 0 -0.645063 1.315553 -0.051631 7 1 0 1.273413 2.215105 0.058570 8 1 0 2.417520 0.115699 -0.461484 9 1 0 0.606073 -1.199098 -1.426881 10 1 0 -1.277664 -2.088339 -0.017362 11 1 0 -1.900249 -0.034559 -1.121659 12 1 0 -1.202077 2.250218 -0.100125 13 1 0 -2.370956 0.200302 0.567864 14 1 0 -0.636957 -1.248447 1.400408 15 1 0 1.221264 -2.123014 -0.048893 16 1 0 1.814066 -0.099348 1.186085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7136791 4.5448075 2.5456401 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4632570742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.002378 0.000678 -0.017804 Ang= 2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613732749093E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621083 0.000190718 -0.000493813 2 6 0.000233693 -0.000541636 -0.000134505 3 6 -0.000470349 -0.000432418 0.000709164 4 6 0.000139776 0.000718458 0.000126507 5 6 -0.000703544 0.000707507 -0.000335506 6 6 -0.000142967 0.000007104 -0.001093956 7 1 -0.000097486 -0.000132744 0.000096409 8 1 -0.000179422 -0.000359299 0.000270804 9 1 0.000160497 0.000248304 -0.000304766 10 1 -0.000121009 0.000113466 0.000124269 11 1 -0.000212183 -0.000214176 0.000354701 12 1 -0.000073490 -0.000338718 0.000356571 13 1 0.000271020 -0.000237011 0.000419932 14 1 0.000055178 -0.000155936 -0.000183627 15 1 0.000390009 0.000274409 0.000244201 16 1 0.000129193 0.000151971 -0.000156384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093956 RMS 0.000367901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874080 RMS 0.000212685 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.45D-04 DEPred=-1.37D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.9882D+00 9.1504D-01 Trust test= 1.06D+00 RLast= 3.05D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00150 0.00572 0.00942 0.01342 0.01464 Eigenvalues --- 0.02932 0.03162 0.03943 0.04175 0.04889 Eigenvalues --- 0.05188 0.05590 0.05793 0.07354 0.08090 Eigenvalues --- 0.08219 0.09302 0.09443 0.09673 0.11744 Eigenvalues --- 0.12193 0.15614 0.15977 0.18667 0.18977 Eigenvalues --- 0.21854 0.26561 0.27050 0.28322 0.28420 Eigenvalues --- 0.33231 0.34795 0.37066 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37728 Eigenvalues --- 0.39278 0.52309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.08500973D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92033 0.23299 -0.15331 Iteration 1 RMS(Cart)= 0.01646764 RMS(Int)= 0.00019363 Iteration 2 RMS(Cart)= 0.00018762 RMS(Int)= 0.00012372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83557 0.00023 0.00040 0.00048 0.00088 2.83645 R2 2.52582 0.00052 -0.00013 0.00103 0.00094 2.52676 R3 2.05640 0.00003 0.00054 -0.00067 -0.00013 2.05627 R4 2.90220 0.00069 -0.00019 0.00183 0.00160 2.90380 R5 2.09174 0.00036 0.00051 0.00008 0.00058 2.09233 R6 2.09822 0.00023 0.00037 0.00005 0.00042 2.09864 R7 2.89849 0.00054 -0.00056 0.00134 0.00078 2.89927 R8 2.09407 -0.00041 0.00103 -0.00231 -0.00128 2.09279 R9 2.08574 0.00052 0.00011 0.00122 0.00133 2.08707 R10 2.90347 0.00051 -0.00108 0.00130 0.00021 2.90369 R11 2.08771 0.00020 0.00030 0.00040 0.00070 2.08841 R12 2.09201 0.00006 0.00015 -0.00057 -0.00043 2.09158 R13 2.83415 0.00087 0.00066 0.00067 0.00137 2.83552 R14 2.09714 0.00042 0.00027 0.00056 0.00083 2.09797 R15 2.09673 -0.00051 0.00096 -0.00299 -0.00203 2.09470 R16 2.05817 -0.00013 0.00047 -0.00134 -0.00087 2.05730 A1 2.14928 0.00008 0.00031 0.00232 0.00225 2.15153 A2 2.00850 -0.00003 -0.00048 -0.00051 -0.00080 2.00770 A3 2.12512 -0.00005 0.00022 -0.00167 -0.00126 2.12386 A4 1.95782 0.00003 0.00246 0.00281 0.00481 1.96263 A5 1.92533 -0.00001 0.00033 -0.00294 -0.00250 1.92283 A6 1.89570 -0.00006 -0.00111 -0.00041 -0.00141 1.89429 A7 1.91826 -0.00005 0.00020 -0.00235 -0.00201 1.91626 A8 1.91774 -0.00004 0.00009 -0.00061 -0.00042 1.91732 A9 1.84552 0.00013 -0.00217 0.00355 0.00131 1.84682 A10 1.93289 0.00011 0.00240 0.00037 0.00237 1.93526 A11 1.91158 0.00001 0.00007 0.00083 0.00093 1.91251 A12 1.92274 -0.00001 -0.00023 -0.00134 -0.00139 1.92135 A13 1.91443 -0.00015 -0.00005 -0.00115 -0.00114 1.91329 A14 1.92607 -0.00003 -0.00071 -0.00040 -0.00097 1.92509 A15 1.85452 0.00006 -0.00157 0.00174 0.00011 1.85463 A16 1.93989 -0.00011 0.00135 -0.00286 -0.00187 1.93802 A17 1.92308 0.00000 -0.00087 0.00136 0.00061 1.92368 A18 1.91310 0.00007 0.00073 -0.00118 -0.00038 1.91273 A19 1.92023 0.00002 -0.00028 -0.00043 -0.00054 1.91968 A20 1.91306 -0.00003 0.00043 0.00040 0.00087 1.91393 A21 1.85248 0.00006 -0.00145 0.00297 0.00147 1.85395 A22 1.97086 0.00002 0.00058 -0.00402 -0.00381 1.96705 A23 1.91701 -0.00008 -0.00099 0.00188 0.00096 1.91797 A24 1.91446 -0.00014 0.00127 -0.00155 -0.00016 1.91430 A25 1.89563 0.00004 0.00048 -0.00167 -0.00108 1.89455 A26 1.91590 0.00008 0.00066 0.00246 0.00323 1.91912 A27 1.84573 0.00009 -0.00217 0.00340 0.00120 1.84692 A28 2.15737 -0.00010 -0.00027 -0.00145 -0.00207 2.15529 A29 2.12311 -0.00009 0.00019 -0.00080 -0.00045 2.12265 A30 2.00269 0.00018 0.00004 0.00219 0.00238 2.00508 D1 0.32308 -0.00021 -0.00375 -0.02295 -0.02677 0.29631 D2 2.46785 -0.00026 -0.00159 -0.02613 -0.02779 2.44006 D3 -1.80013 -0.00014 -0.00471 -0.02373 -0.02839 -1.82852 D4 -2.84414 0.00005 0.00077 -0.01667 -0.01596 -2.86011 D5 -0.69938 0.00000 0.00294 -0.01985 -0.01698 -0.71636 D6 1.31583 0.00012 -0.00018 -0.01745 -0.01759 1.29825 D7 -0.03238 0.00006 -0.00429 0.00433 -0.00002 -0.03240 D8 3.11645 0.00033 -0.00194 0.01530 0.01331 3.12976 D9 3.13651 -0.00022 -0.00911 -0.00238 -0.01153 3.12498 D10 0.00216 0.00005 -0.00675 0.00859 0.00180 0.00395 D11 -0.80904 0.00012 0.00821 0.01738 0.02564 -0.78340 D12 1.30461 0.00000 0.00964 0.01672 0.02635 1.33097 D13 -2.94477 0.00008 0.00763 0.01855 0.02622 -2.91855 D14 -2.95779 0.00014 0.00601 0.02089 0.02695 -2.93084 D15 -0.84414 0.00003 0.00744 0.02024 0.02766 -0.81647 D16 1.18966 0.00011 0.00542 0.02207 0.02753 1.21720 D17 1.30151 0.00003 0.00847 0.01831 0.02677 1.32828 D18 -2.86802 -0.00008 0.00990 0.01766 0.02748 -2.84054 D19 -0.83422 0.00000 0.00788 0.01948 0.02735 -0.80687 D20 1.02987 -0.00002 -0.00544 0.00545 -0.00011 1.02976 D21 -3.12002 -0.00007 -0.00546 0.00390 -0.00165 -3.12167 D22 -1.08760 0.00005 -0.00730 0.00760 0.00027 -1.08734 D23 -1.08209 0.00000 -0.00695 0.00493 -0.00205 -1.08415 D24 1.05120 -0.00005 -0.00698 0.00338 -0.00359 1.04761 D25 3.08361 0.00006 -0.00881 0.00708 -0.00167 3.08194 D26 -3.11952 0.00003 -0.00457 0.00373 -0.00094 -3.12046 D27 -0.98623 -0.00002 -0.00460 0.00218 -0.00248 -0.98870 D28 1.04619 0.00009 -0.00644 0.00588 -0.00056 1.04563 D29 -0.72949 -0.00010 -0.00228 -0.02331 -0.02554 -0.75503 D30 1.38923 -0.00009 -0.00199 -0.02683 -0.02883 1.36040 D31 -2.87243 -0.00010 -0.00442 -0.02254 -0.02693 -2.89935 D32 -2.86444 -0.00003 -0.00191 -0.02280 -0.02468 -2.88911 D33 -0.74572 -0.00003 -0.00162 -0.02633 -0.02796 -0.77368 D34 1.27581 -0.00004 -0.00405 -0.02204 -0.02606 1.24975 D35 1.38801 -0.00010 -0.00025 -0.02639 -0.02665 1.36136 D36 -2.77645 -0.00009 0.00004 -0.02992 -0.02994 -2.80639 D37 -0.75493 -0.00011 -0.00239 -0.02563 -0.02804 -0.78296 D38 0.23953 0.00012 0.00731 0.01962 0.02689 0.26641 D39 -2.90885 -0.00013 0.00511 0.00932 0.01436 -2.89449 D40 -1.89124 0.00019 0.00785 0.02107 0.02894 -1.86230 D41 1.24356 -0.00007 0.00564 0.01077 0.01642 1.25998 D42 2.38166 0.00001 0.00980 0.01661 0.02637 2.40803 D43 -0.76671 -0.00025 0.00759 0.00631 0.01385 -0.75286 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.056575 0.001800 NO RMS Displacement 0.016463 0.001200 NO Predicted change in Energy=-3.643405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052383 -0.338668 -0.977496 2 6 0 -0.027328 -0.049363 0.080104 3 6 0 -0.548757 0.918712 1.153488 4 6 0 -1.288703 2.099656 0.511841 5 6 0 -2.476514 1.613166 -0.332827 6 6 0 -2.138401 0.416542 -1.172616 7 1 0 -0.843458 -1.209811 -1.595143 8 1 0 0.307010 -0.991694 0.555655 9 1 0 -1.231745 0.379965 1.838863 10 1 0 -1.640991 2.798892 1.291772 11 1 0 -3.328375 1.350847 0.329032 12 1 0 -2.859510 0.187826 -1.955495 13 1 0 -2.838363 2.438405 -0.978389 14 1 0 -0.589173 2.673958 -0.125243 15 1 0 0.288622 1.283083 1.774615 16 1 0 0.873119 0.379016 -0.408788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500985 0.000000 3 C 2.525023 1.536623 0.000000 4 C 2.866948 2.528981 1.534229 0.000000 5 C 2.500680 2.988817 2.531333 1.536565 0.000000 6 C 1.337104 2.498600 2.861800 2.528290 1.500491 7 H 1.088130 2.195258 3.488901 3.948442 3.497072 8 H 2.150569 1.107212 2.177014 3.479175 3.914422 9 H 2.912127 2.174437 1.107457 2.172917 2.790426 10 H 3.916672 3.490645 2.178801 1.105138 2.177927 11 H 3.121156 3.594365 2.931338 2.180457 1.110196 12 H 2.121175 3.495880 3.942024 3.494320 2.193475 13 H 3.301796 3.900169 3.478026 2.176461 1.108469 14 H 3.164935 2.788245 2.172021 1.106816 2.174954 15 H 3.464461 2.178670 1.104431 2.179299 3.492312 16 H 2.132149 1.110553 2.180300 2.912324 3.570565 6 7 8 9 10 6 C 0.000000 7 H 2.121422 0.000000 8 H 3.309091 2.448894 0.000000 9 H 3.145213 3.804017 2.428134 0.000000 10 H 3.463555 5.004002 4.324941 2.513563 0.000000 11 H 2.131644 4.053915 4.330690 2.760083 2.423008 12 H 1.088674 2.479457 4.209987 4.133242 4.341336 13 H 2.148395 4.203512 4.900229 3.841264 2.591772 14 H 2.931385 4.160400 3.834549 3.087558 1.769141 15 H 3.915035 4.341819 2.580854 1.769538 2.500844 16 H 3.107103 2.622679 1.769032 3.079349 3.881810 11 12 13 14 15 11 H 0.000000 12 H 2.606054 0.000000 13 H 1.769814 2.453628 0.000000 14 H 3.075746 3.832115 2.417064 0.000000 15 H 3.895763 5.002404 4.323406 2.512871 0.000000 16 H 4.375086 4.044920 4.282596 2.735955 2.434384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677236 1.303411 0.039553 2 6 0 1.489528 0.043858 0.121188 3 6 0 0.694141 -1.196613 -0.314475 4 6 0 -0.709315 -1.191832 0.305322 5 6 0 -1.490444 0.065301 -0.107575 6 6 0 -0.657189 1.311575 -0.044657 7 1 0 1.253814 2.225781 0.068171 8 1 0 2.403986 0.138653 -0.495819 9 1 0 0.612976 -1.216437 -1.418775 10 1 0 -1.264086 -2.098080 0.001557 11 1 0 -1.873872 -0.051298 -1.142912 12 1 0 -1.220434 2.242036 -0.091649 13 1 0 -2.386285 0.176253 0.535746 14 1 0 -0.628047 -1.234202 1.408337 15 1 0 1.236530 -2.114945 -0.027686 16 1 0 1.841670 -0.081963 1.166891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7098403 4.5426669 2.5434979 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4372104904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001118 -0.000057 -0.003858 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617526905987E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194084 0.000304049 0.000274973 2 6 0.000103358 -0.000090593 -0.000404510 3 6 -0.000202836 -0.000251678 0.000293353 4 6 0.000012797 0.000404900 0.000364385 5 6 -0.000211130 0.000252573 -0.000493607 6 6 0.000054446 -0.000430894 -0.000060231 7 1 0.000157697 0.000022255 -0.000140617 8 1 -0.000110200 -0.000251622 0.000173087 9 1 0.000047033 0.000019235 -0.000190991 10 1 0.000049349 -0.000018430 0.000000756 11 1 -0.000031138 -0.000083908 0.000234448 12 1 0.000011542 0.000008368 0.000016615 13 1 0.000115733 -0.000064409 0.000096722 14 1 0.000005225 -0.000064286 -0.000241364 15 1 0.000145934 0.000129909 0.000080967 16 1 0.000046273 0.000114532 -0.000003986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493607 RMS 0.000194995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255217 RMS 0.000086433 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.79D-05 DEPred=-3.64D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.9882D+00 4.2120D-01 Trust test= 1.04D+00 RLast= 1.40D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00579 0.00963 0.01444 0.01522 Eigenvalues --- 0.02944 0.03253 0.03967 0.04175 0.04886 Eigenvalues --- 0.05186 0.05603 0.05725 0.07494 0.08102 Eigenvalues --- 0.08211 0.09317 0.09459 0.09667 0.11779 Eigenvalues --- 0.12175 0.15719 0.15966 0.18685 0.18980 Eigenvalues --- 0.21857 0.26417 0.26906 0.28292 0.28561 Eigenvalues --- 0.33247 0.34782 0.36831 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37354 0.37384 Eigenvalues --- 0.39189 0.52785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.02363535D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36635 -0.22763 -0.22504 0.08632 Iteration 1 RMS(Cart)= 0.01105873 RMS(Int)= 0.00006114 Iteration 2 RMS(Cart)= 0.00007560 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83645 -0.00013 -0.00024 0.00012 -0.00012 2.83633 R2 2.52676 -0.00016 0.00037 -0.00045 -0.00009 2.52668 R3 2.05627 0.00009 -0.00041 0.00062 0.00020 2.05647 R4 2.90380 0.00016 0.00017 0.00100 0.00117 2.90497 R5 2.09233 0.00026 -0.00014 0.00102 0.00088 2.09321 R6 2.09864 0.00008 -0.00008 0.00030 0.00022 2.09886 R7 2.89927 0.00022 0.00049 0.00052 0.00102 2.90029 R8 2.09279 -0.00016 -0.00104 0.00010 -0.00094 2.09185 R9 2.08707 0.00020 0.00049 0.00044 0.00094 2.08801 R10 2.90369 0.00024 0.00038 0.00029 0.00066 2.90435 R11 2.08841 -0.00003 0.00024 -0.00021 0.00003 2.08844 R12 2.09158 0.00011 -0.00042 0.00047 0.00005 2.09163 R13 2.83552 0.00020 -0.00024 0.00130 0.00105 2.83656 R14 2.09797 0.00018 0.00009 0.00055 0.00064 2.09860 R15 2.09470 -0.00014 -0.00151 0.00028 -0.00123 2.09348 R16 2.05730 -0.00002 -0.00079 0.00032 -0.00047 2.05682 A1 2.15153 0.00016 0.00098 0.00096 0.00196 2.15349 A2 2.00770 -0.00014 -0.00017 -0.00108 -0.00128 2.00642 A3 2.12386 -0.00002 -0.00079 0.00012 -0.00069 2.12317 A4 1.96263 -0.00001 0.00158 0.00033 0.00195 1.96458 A5 1.92283 -0.00004 -0.00161 -0.00044 -0.00205 1.92078 A6 1.89429 0.00006 -0.00033 0.00051 0.00019 1.89448 A7 1.91626 -0.00001 -0.00098 -0.00041 -0.00138 1.91487 A8 1.91732 -0.00008 -0.00021 -0.00045 -0.00067 1.91665 A9 1.84682 0.00008 0.00150 0.00047 0.00198 1.84880 A10 1.93526 -0.00003 0.00014 0.00040 0.00059 1.93585 A11 1.91251 0.00000 0.00067 -0.00073 -0.00006 1.91245 A12 1.92135 0.00001 -0.00107 0.00059 -0.00049 1.92086 A13 1.91329 0.00000 -0.00016 -0.00014 -0.00029 1.91301 A14 1.92509 -0.00001 -0.00022 -0.00044 -0.00068 1.92442 A15 1.85463 0.00004 0.00063 0.00030 0.00094 1.85557 A16 1.93802 -0.00010 -0.00123 -0.00095 -0.00216 1.93586 A17 1.92368 0.00001 0.00075 0.00013 0.00087 1.92455 A18 1.91273 0.00007 -0.00073 0.00084 0.00012 1.91284 A19 1.91968 0.00007 -0.00040 0.00136 0.00096 1.92064 A20 1.91393 -0.00008 0.00052 -0.00190 -0.00138 1.91254 A21 1.85395 0.00003 0.00117 0.00057 0.00175 1.85570 A22 1.96705 0.00000 -0.00213 -0.00068 -0.00281 1.96424 A23 1.91797 -0.00010 0.00130 -0.00210 -0.00082 1.91715 A24 1.91430 -0.00004 -0.00034 0.00042 0.00009 1.91439 A25 1.89455 0.00004 -0.00147 0.00132 -0.00015 1.89440 A26 1.91912 0.00003 0.00152 0.00065 0.00218 1.92130 A27 1.84692 0.00007 0.00133 0.00046 0.00179 1.84871 A28 2.15529 -0.00005 -0.00090 -0.00044 -0.00134 2.15395 A29 2.12265 0.00003 -0.00035 0.00051 0.00014 2.12279 A30 2.00508 0.00002 0.00124 0.00005 0.00127 2.00635 D1 0.29631 -0.00004 -0.01089 -0.00807 -0.01896 0.27735 D2 2.44006 -0.00008 -0.01218 -0.00869 -0.02087 2.41919 D3 -1.82852 0.00003 -0.01142 -0.00807 -0.01951 -1.84803 D4 -2.86011 -0.00007 -0.01175 -0.00808 -0.01983 -2.87994 D5 -0.71636 -0.00011 -0.01304 -0.00870 -0.02174 -0.73810 D6 1.29825 0.00001 -0.01228 -0.00808 -0.02038 1.27787 D7 -0.03240 0.00008 0.00064 0.00539 0.00602 -0.02638 D8 3.12976 0.00003 0.00256 -0.00134 0.00121 3.13096 D9 3.12498 0.00011 0.00155 0.00541 0.00695 3.13193 D10 0.00395 0.00006 0.00347 -0.00132 0.00214 0.00609 D11 -0.78340 -0.00002 0.00942 0.00445 0.01385 -0.76955 D12 1.33097 -0.00003 0.00980 0.00405 0.01383 1.34480 D13 -2.91855 0.00002 0.01034 0.00432 0.01465 -2.90390 D14 -2.93084 0.00004 0.01106 0.00508 0.01614 -2.91470 D15 -0.81647 0.00003 0.01144 0.00468 0.01612 -0.80035 D16 1.21720 0.00008 0.01198 0.00496 0.01694 1.23413 D17 1.32828 -0.00001 0.00993 0.00501 0.01493 1.34321 D18 -2.84054 -0.00003 0.01031 0.00461 0.01491 -2.82563 D19 -0.80687 0.00002 0.01085 0.00488 0.01573 -0.79114 D20 1.02976 -0.00001 0.00162 0.00126 0.00287 1.03263 D21 -3.12167 0.00002 0.00080 0.00243 0.00323 -3.11844 D22 -1.08734 0.00010 0.00224 0.00370 0.00593 -1.08141 D23 -1.08415 0.00002 0.00075 0.00201 0.00276 -1.08139 D24 1.04761 0.00004 -0.00007 0.00318 0.00311 1.05072 D25 3.08194 0.00013 0.00137 0.00445 0.00581 3.08776 D26 -3.12046 -0.00003 0.00020 0.00199 0.00219 -3.11827 D27 -0.98870 0.00000 -0.00062 0.00316 0.00254 -0.98616 D28 1.04563 0.00008 0.00082 0.00442 0.00524 1.05087 D29 -0.75503 0.00001 -0.01149 -0.00395 -0.01546 -0.77049 D30 1.36040 -0.00001 -0.01389 -0.00422 -0.01812 1.34229 D31 -2.89935 -0.00001 -0.01175 -0.00462 -0.01637 -2.91573 D32 -2.88911 0.00002 -0.01134 -0.00441 -0.01576 -2.90487 D33 -0.77368 0.00000 -0.01374 -0.00468 -0.01842 -0.79210 D34 1.24975 0.00000 -0.01159 -0.00508 -0.01668 1.23307 D35 1.36136 -0.00001 -0.01283 -0.00479 -0.01763 1.34373 D36 -2.80639 -0.00003 -0.01523 -0.00505 -0.02029 -2.82668 D37 -0.78296 -0.00003 -0.01309 -0.00546 -0.01854 -0.80151 D38 0.26641 -0.00004 0.01088 0.00103 0.01191 0.27832 D39 -2.89449 0.00001 0.00906 0.00736 0.01642 -2.87807 D40 -1.86230 0.00006 0.01169 0.00321 0.01489 -1.84742 D41 1.25998 0.00011 0.00987 0.00954 0.01940 1.27938 D42 2.40803 -0.00006 0.01009 0.00157 0.01164 2.41968 D43 -0.75286 -0.00002 0.00827 0.00790 0.01616 -0.73671 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.036523 0.001800 NO RMS Displacement 0.011059 0.001200 NO Predicted change in Energy=-7.891942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049185 -0.333441 -0.981736 2 6 0 -0.030237 -0.053241 0.084100 3 6 0 -0.548367 0.921757 1.153698 4 6 0 -1.287982 2.101240 0.507710 5 6 0 -2.480359 1.609702 -0.328191 6 6 0 -2.137349 0.418983 -1.175343 7 1 0 -0.832854 -1.196491 -1.608320 8 1 0 0.287683 -0.999677 0.563821 9 1 0 -1.230684 0.387954 1.842797 10 1 0 -1.634979 2.807051 1.284108 11 1 0 -3.322817 1.335726 0.341499 12 1 0 -2.853247 0.194948 -1.963992 13 1 0 -2.854723 2.434857 -0.965557 14 1 0 -0.590448 2.667832 -0.138447 15 1 0 0.291551 1.288554 1.770836 16 1 0 0.879049 0.364776 -0.397611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500924 0.000000 3 C 2.527136 1.537244 0.000000 4 C 2.864113 2.530446 1.534768 0.000000 5 C 2.500237 2.989726 2.530189 1.536913 0.000000 6 C 1.337059 2.499823 2.863927 2.526674 1.501045 7 H 1.088238 2.194425 3.492370 3.944586 3.496816 8 H 2.149380 1.107677 2.176888 3.478730 3.907250 9 H 2.920845 2.174567 1.106959 2.172807 2.787031 10 H 3.916617 3.492347 2.179923 1.105155 2.178949 11 H 3.115521 3.582816 2.920379 2.180411 1.110532 12 H 2.121005 3.496521 3.944707 3.491892 2.194634 13 H 3.305102 3.907702 3.478504 2.176349 1.107820 14 H 3.151066 2.787042 2.172599 1.106842 2.174260 15 H 3.464836 2.179229 1.104926 2.179649 3.491781 16 H 2.132321 1.110669 2.180437 2.920777 3.583335 6 7 8 9 10 6 C 0.000000 7 H 2.121069 0.000000 8 H 3.304250 2.452048 0.000000 9 H 3.151535 3.818238 2.422135 0.000000 10 H 3.464699 5.003787 4.325115 2.515475 0.000000 11 H 2.132267 4.051399 4.305723 2.743937 2.429424 12 H 1.088424 2.478829 4.205046 4.142656 4.342511 13 H 2.149973 4.205685 4.899973 3.835905 2.585980 14 H 2.919826 4.141532 3.836003 3.087568 1.770336 15 H 3.916079 4.342629 2.587064 1.770157 2.500850 16 H 3.115520 2.614189 1.770819 3.077489 3.887573 11 12 13 14 15 11 H 0.000000 12 H 2.614796 0.000000 13 H 1.770761 2.452359 0.000000 14 H 3.077450 3.816809 2.421845 0.000000 15 H 3.887015 5.003465 4.324453 2.515093 0.000000 16 H 4.375467 4.051225 4.306838 2.744204 2.429132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669912 1.306181 0.043686 2 6 0 1.490630 0.051486 0.113929 3 6 0 0.698874 -1.195767 -0.311043 4 6 0 -0.704016 -1.192581 0.311373 5 6 0 -1.490358 0.057411 -0.114408 6 6 0 -0.664287 1.308706 -0.043684 7 1 0 1.241228 2.231492 0.084423 8 1 0 2.394838 0.153242 -0.517737 9 1 0 0.615622 -1.224050 -1.414505 10 1 0 -1.254941 -2.104712 0.018341 11 1 0 -1.857846 -0.064774 -1.155227 12 1 0 -1.231923 2.236552 -0.083184 13 1 0 -2.394661 0.162408 0.516841 14 1 0 -0.620712 -1.220430 1.414725 15 1 0 1.245648 -2.109940 -0.017464 16 1 0 1.858209 -0.072398 1.154661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7093179 4.5411778 2.5436197 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4313310364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000763 -0.000129 -0.002395 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618397660625E-02 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177503 0.000211540 0.000228086 2 6 0.000007565 0.000121894 -0.000145747 3 6 0.000031943 0.000049761 -0.000038417 4 6 0.000017206 0.000010563 0.000263574 5 6 -0.000073007 -0.000239508 -0.000104623 6 6 0.000190831 0.000129783 -0.000016736 7 1 0.000079511 -0.000082307 -0.000058892 8 1 -0.000010914 -0.000061380 0.000054563 9 1 -0.000029976 -0.000050189 -0.000043902 10 1 0.000102190 -0.000113607 -0.000086670 11 1 0.000007781 0.000036243 0.000046647 12 1 -0.000094751 0.000010404 0.000035358 13 1 0.000008997 -0.000032342 -0.000067148 14 1 0.000028330 0.000016445 -0.000093269 15 1 -0.000062753 -0.000004149 -0.000034088 16 1 -0.000025450 -0.000003152 0.000061264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263574 RMS 0.000098417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219754 RMS 0.000051424 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.71D-06 DEPred=-7.89D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 1.9882D+00 2.8498D-01 Trust test= 1.10D+00 RLast= 9.50D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00572 0.00866 0.01434 0.01561 Eigenvalues --- 0.02988 0.03303 0.03990 0.04141 0.04894 Eigenvalues --- 0.05193 0.05614 0.05712 0.07443 0.08102 Eigenvalues --- 0.08200 0.09339 0.09480 0.09536 0.11769 Eigenvalues --- 0.12186 0.15770 0.15999 0.18704 0.18976 Eigenvalues --- 0.21739 0.26346 0.26908 0.28398 0.29136 Eigenvalues --- 0.33515 0.34768 0.36586 0.37215 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37279 0.37812 Eigenvalues --- 0.39718 0.52953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.25026914D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98529 0.06897 -0.05791 -0.02386 0.02751 Iteration 1 RMS(Cart)= 0.00119501 RMS(Int)= 0.00002113 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83633 -0.00009 0.00004 -0.00031 -0.00026 2.83607 R2 2.52668 -0.00012 0.00008 -0.00027 -0.00019 2.52649 R3 2.05647 0.00011 -0.00010 0.00040 0.00031 2.05678 R4 2.90497 -0.00013 0.00020 -0.00053 -0.00032 2.90465 R5 2.09321 0.00007 -0.00006 0.00032 0.00026 2.09346 R6 2.09886 -0.00005 -0.00004 -0.00007 -0.00011 2.09875 R7 2.90029 -0.00014 0.00015 -0.00046 -0.00032 2.89998 R8 2.09185 0.00002 -0.00024 0.00020 -0.00004 2.09181 R9 2.08801 -0.00007 0.00002 -0.00013 -0.00010 2.08790 R10 2.90435 0.00008 0.00025 0.00009 0.00034 2.90469 R11 2.08844 -0.00017 -0.00005 -0.00039 -0.00044 2.08800 R12 2.09163 0.00008 -0.00002 0.00026 0.00024 2.09187 R13 2.83656 -0.00022 0.00001 -0.00064 -0.00064 2.83592 R14 2.09860 0.00001 0.00000 0.00008 0.00008 2.09868 R15 2.09348 0.00001 -0.00022 0.00017 -0.00005 2.09342 R16 2.05682 0.00003 -0.00009 0.00015 0.00006 2.05689 A1 2.15349 0.00007 -0.00002 0.00037 0.00040 2.15390 A2 2.00642 -0.00008 0.00009 -0.00058 -0.00053 2.00589 A3 2.12317 0.00002 -0.00006 0.00022 0.00012 2.12329 A4 1.96458 -0.00002 -0.00044 -0.00004 -0.00040 1.96418 A5 1.92078 0.00000 -0.00007 -0.00021 -0.00030 1.92048 A6 1.89448 0.00005 0.00020 0.00055 0.00074 1.89522 A7 1.91487 -0.00001 -0.00010 -0.00031 -0.00043 1.91444 A8 1.91665 -0.00002 -0.00003 0.00005 0.00000 1.91665 A9 1.84880 0.00001 0.00047 -0.00003 0.00045 1.84925 A10 1.93585 -0.00002 -0.00043 0.00001 -0.00035 1.93549 A11 1.91245 -0.00001 -0.00003 -0.00039 -0.00042 1.91202 A12 1.92086 0.00000 0.00011 0.00021 0.00029 1.92115 A13 1.91301 0.00001 -0.00009 0.00009 -0.00001 1.91299 A14 1.92442 0.00000 0.00013 -0.00007 0.00004 1.92445 A15 1.85557 0.00001 0.00033 0.00015 0.00049 1.85606 A16 1.93586 -0.00001 -0.00035 -0.00024 -0.00054 1.93532 A17 1.92455 -0.00002 0.00017 -0.00024 -0.00009 1.92447 A18 1.91284 0.00002 -0.00012 0.00025 0.00012 1.91296 A19 1.92064 0.00003 0.00007 0.00058 0.00063 1.92127 A20 1.91254 -0.00001 -0.00009 -0.00040 -0.00050 1.91205 A21 1.85570 0.00001 0.00035 0.00005 0.00041 1.85611 A22 1.96424 -0.00001 -0.00019 -0.00039 -0.00052 1.96372 A23 1.91715 -0.00005 0.00017 -0.00038 -0.00022 1.91693 A24 1.91439 0.00005 -0.00032 0.00053 0.00019 1.91458 A25 1.89440 0.00005 0.00001 0.00073 0.00072 1.89512 A26 1.92130 -0.00006 -0.00011 -0.00046 -0.00059 1.92071 A27 1.84871 0.00001 0.00049 -0.00002 0.00048 1.84919 A28 2.15395 -0.00003 0.00001 -0.00027 -0.00020 2.15375 A29 2.12279 0.00009 -0.00005 0.00058 0.00050 2.12329 A30 2.00635 -0.00006 0.00003 -0.00032 -0.00033 2.00602 D1 0.27735 0.00001 0.00011 -0.00090 -0.00078 0.27657 D2 2.41919 -0.00002 -0.00036 -0.00148 -0.00183 2.41736 D3 -1.84803 0.00002 0.00029 -0.00132 -0.00104 -1.84907 D4 -2.87994 0.00000 0.00033 -0.00105 -0.00071 -2.88064 D5 -0.73810 -0.00003 -0.00014 -0.00163 -0.00176 -0.73986 D6 1.27787 0.00001 0.00051 -0.00147 -0.00097 1.27690 D7 -0.02638 -0.00001 0.00102 -0.00059 0.00044 -0.02594 D8 3.13096 0.00003 0.00170 0.00072 0.00243 3.13339 D9 3.13193 0.00000 0.00078 -0.00043 0.00037 3.13230 D10 0.00609 0.00004 0.00147 0.00088 0.00236 0.00844 D11 -0.76955 -0.00002 -0.00118 0.00088 -0.00031 -0.76985 D12 1.34480 -0.00002 -0.00157 0.00074 -0.00083 1.34397 D13 -2.90390 -0.00001 -0.00112 0.00082 -0.00031 -2.90421 D14 -2.91470 0.00000 -0.00073 0.00140 0.00067 -2.91404 D15 -0.80035 0.00000 -0.00112 0.00126 0.00014 -0.80021 D16 1.23413 0.00002 -0.00067 0.00134 0.00066 1.23479 D17 1.34321 0.00001 -0.00122 0.00159 0.00037 1.34358 D18 -2.82563 0.00001 -0.00161 0.00145 -0.00015 -2.82578 D19 -0.79114 0.00002 -0.00117 0.00153 0.00037 -0.79078 D20 1.03263 0.00002 0.00119 0.00054 0.00176 1.03439 D21 -3.11844 0.00003 0.00116 0.00095 0.00213 -3.11631 D22 -1.08141 0.00003 0.00161 0.00103 0.00265 -1.07876 D23 -1.08139 0.00003 0.00155 0.00096 0.00252 -1.07886 D24 1.05072 0.00004 0.00152 0.00137 0.00290 1.05362 D25 3.08776 0.00005 0.00197 0.00145 0.00341 3.09117 D26 -3.11827 0.00001 0.00113 0.00076 0.00191 -3.11637 D27 -0.98616 0.00002 0.00109 0.00118 0.00228 -0.98388 D28 1.05087 0.00002 0.00155 0.00125 0.00280 1.05367 D29 -0.77049 -0.00002 -0.00010 -0.00183 -0.00193 -0.77242 D30 1.34229 0.00001 -0.00009 -0.00142 -0.00151 1.34077 D31 -2.91573 0.00002 0.00041 -0.00135 -0.00095 -2.91668 D32 -2.90487 0.00000 -0.00012 -0.00176 -0.00189 -2.90676 D33 -0.79210 0.00003 -0.00011 -0.00136 -0.00147 -0.79357 D34 1.23307 0.00004 0.00039 -0.00129 -0.00091 1.23216 D35 1.34373 -0.00002 -0.00053 -0.00193 -0.00246 1.34128 D36 -2.82668 0.00001 -0.00052 -0.00153 -0.00204 -2.82872 D37 -0.80151 0.00002 -0.00002 -0.00146 -0.00148 -0.80298 D38 0.27832 0.00001 -0.00101 0.00193 0.00092 0.27924 D39 -2.87807 -0.00003 -0.00165 0.00071 -0.00094 -2.87900 D40 -1.84742 0.00003 -0.00111 0.00215 0.00104 -1.84638 D41 1.27938 0.00000 -0.00175 0.00093 -0.00082 1.27856 D42 2.41968 0.00002 -0.00163 0.00201 0.00038 2.42006 D43 -0.73671 -0.00001 -0.00228 0.00079 -0.00148 -0.73819 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003833 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-8.898788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048729 -0.332356 -0.981962 2 6 0 -0.030091 -0.052863 0.084160 3 6 0 -0.548784 0.921670 1.153666 4 6 0 -1.287517 2.101232 0.507207 5 6 0 -2.480650 1.609334 -0.327735 6 6 0 -2.137218 0.419482 -1.175335 7 1 0 -0.831537 -1.194972 -1.609128 8 1 0 0.286564 -0.999758 0.564127 9 1 0 -1.232064 0.387443 1.841448 10 1 0 -1.633100 2.807909 1.283119 11 1 0 -3.322281 1.335028 0.342930 12 1 0 -2.854185 0.194732 -1.962853 13 1 0 -2.855674 2.434131 -0.965129 14 1 0 -0.589987 2.666333 -0.140475 15 1 0 0.290495 1.288198 1.771733 16 1 0 0.879808 0.364988 -0.396400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500785 0.000000 3 C 2.526545 1.537075 0.000000 4 C 2.863039 2.529864 1.534601 0.000000 5 C 2.499714 2.989615 2.529731 1.537094 0.000000 6 C 1.336960 2.499884 2.863487 2.526108 1.500706 7 H 1.088400 2.194072 3.491869 3.943570 3.496523 8 H 2.149145 1.107813 2.176522 3.478090 3.906438 9 H 2.919481 2.174091 1.106939 2.172636 2.785201 10 H 3.915781 3.491583 2.179540 1.104925 2.179397 11 H 3.115212 3.582139 2.918980 2.180441 1.110576 12 H 2.121236 3.496723 3.944109 3.491474 2.194137 13 H 3.304359 3.907693 3.478300 2.176629 1.107792 14 H 3.148123 2.785313 2.172636 1.106968 2.174148 15 H 3.464470 2.179248 1.104871 2.179489 3.491438 16 H 2.132704 1.110610 2.180246 2.920333 3.584102 6 7 8 9 10 6 C 0.000000 7 H 2.121188 0.000000 8 H 3.303739 2.451794 0.000000 9 H 3.149811 3.817189 2.421179 0.000000 10 H 3.464493 5.003063 4.324394 2.516191 0.000000 11 H 2.132540 4.051571 4.303942 2.740891 2.430364 12 H 1.088457 2.479415 4.204371 4.140184 4.342358 13 H 2.149227 4.205027 4.899376 3.834309 2.586313 14 H 2.917739 4.138231 3.834713 3.087657 1.770522 15 H 3.915823 4.342270 2.587097 1.770425 2.499696 16 H 3.116433 2.613980 1.771181 3.077088 3.886302 11 12 13 14 15 11 H 0.000000 12 H 2.614579 0.000000 13 H 1.771093 2.451604 0.000000 14 H 3.077578 3.815293 2.422253 0.000000 15 H 3.885335 5.003180 4.324576 2.516157 0.000000 16 H 4.375516 4.052834 4.307973 2.742623 2.429075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665600 1.307757 0.044198 2 6 0 1.490448 0.055900 0.113709 3 6 0 0.702286 -1.193367 -0.311418 4 6 0 -0.699917 -1.194354 0.312141 5 6 0 -1.490414 0.052817 -0.114869 6 6 0 -0.668479 1.306393 -0.043525 7 1 0 1.234360 2.234796 0.085757 8 1 0 2.393533 0.160783 -0.519289 9 1 0 0.618137 -1.220558 -1.414820 10 1 0 -1.247589 -2.108748 0.020938 11 1 0 -1.856728 -0.071432 -1.155905 12 1 0 -1.239186 2.232316 -0.084732 13 1 0 -2.395205 0.155518 0.516012 14 1 0 -0.615680 -1.219739 1.415607 15 1 0 1.251789 -2.106177 -0.018908 16 1 0 1.859429 -0.067637 1.153923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110794 4.5416909 2.5446601 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4423705771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000024 -0.000074 -0.001550 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618489771796E-02 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050307 0.000006055 0.000035791 2 6 0.000074894 0.000039951 -0.000068222 3 6 0.000051500 0.000065097 0.000031459 4 6 -0.000034334 0.000044640 0.000106116 5 6 -0.000041281 0.000007772 0.000045923 6 6 0.000018705 -0.000074838 -0.000016569 7 1 0.000029967 -0.000038861 -0.000038902 8 1 0.000025258 -0.000031647 0.000001398 9 1 -0.000027008 -0.000030333 0.000024169 10 1 0.000037073 -0.000038872 -0.000059975 11 1 0.000018727 0.000038978 -0.000005427 12 1 -0.000015854 0.000013298 -0.000030536 13 1 -0.000021716 0.000026356 -0.000019585 14 1 0.000006335 0.000019908 -0.000028015 15 1 -0.000048247 -0.000016037 -0.000007241 16 1 -0.000023711 -0.000031467 0.000029615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106116 RMS 0.000039130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087347 RMS 0.000021812 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -9.21D-07 DEPred=-8.90D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.09D-02 DXMaxT set to 1.18D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00520 0.00785 0.01422 0.01698 Eigenvalues --- 0.02905 0.03396 0.04016 0.04152 0.04896 Eigenvalues --- 0.05197 0.05616 0.05785 0.07234 0.08104 Eigenvalues --- 0.08206 0.09377 0.09490 0.09558 0.11646 Eigenvalues --- 0.12180 0.15548 0.15987 0.18690 0.18992 Eigenvalues --- 0.21670 0.26168 0.26811 0.28400 0.30355 Eigenvalues --- 0.33732 0.35959 0.36955 0.37076 0.37230 Eigenvalues --- 0.37230 0.37231 0.37237 0.37592 0.38831 Eigenvalues --- 0.39428 0.53879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.46805907D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95421 0.10563 -0.11468 0.03325 0.02158 Iteration 1 RMS(Cart)= 0.00087243 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83607 0.00004 0.00004 0.00007 0.00011 2.83618 R2 2.52649 0.00002 -0.00004 0.00008 0.00004 2.52653 R3 2.05678 0.00006 0.00002 0.00015 0.00017 2.05695 R4 2.90465 0.00007 0.00012 0.00009 0.00021 2.90486 R5 2.09346 0.00003 0.00002 0.00006 0.00008 2.09355 R6 2.09875 -0.00004 0.00000 -0.00015 -0.00015 2.09860 R7 2.89998 0.00002 0.00006 0.00000 0.00006 2.90003 R8 2.09181 0.00005 0.00001 0.00011 0.00012 2.09193 R9 2.08790 -0.00005 -0.00003 -0.00014 -0.00016 2.08774 R10 2.90469 0.00003 0.00008 0.00009 0.00018 2.90487 R11 2.08800 -0.00008 -0.00005 -0.00022 -0.00027 2.08773 R12 2.09187 0.00003 0.00006 0.00006 0.00011 2.09198 R13 2.83592 0.00009 0.00010 0.00016 0.00026 2.83618 R14 2.09868 -0.00003 0.00000 -0.00009 -0.00009 2.09860 R15 2.09342 0.00004 0.00009 0.00003 0.00012 2.09354 R16 2.05689 0.00003 0.00006 0.00003 0.00010 2.05698 A1 2.15390 0.00000 -0.00010 0.00003 -0.00004 2.15386 A2 2.00589 -0.00001 0.00003 -0.00008 -0.00007 2.00582 A3 2.12329 0.00001 0.00007 0.00005 0.00010 2.12340 A4 1.96418 -0.00001 -0.00040 -0.00001 -0.00038 1.96380 A5 1.92048 -0.00001 0.00015 -0.00014 0.00000 1.92048 A6 1.89522 0.00001 0.00015 0.00014 0.00028 1.89550 A7 1.91444 0.00001 0.00008 0.00004 0.00010 1.91454 A8 1.91665 0.00000 -0.00002 0.00015 0.00012 1.91678 A9 1.84925 -0.00001 0.00007 -0.00018 -0.00010 1.84915 A10 1.93549 0.00000 -0.00022 -0.00001 -0.00020 1.93529 A11 1.91202 0.00000 -0.00012 -0.00005 -0.00017 1.91185 A12 1.92115 0.00000 0.00019 0.00007 0.00025 1.92140 A13 1.91299 0.00000 -0.00001 0.00002 0.00001 1.91300 A14 1.92445 0.00000 0.00007 0.00005 0.00011 1.92456 A15 1.85606 0.00000 0.00010 -0.00009 0.00001 1.85608 A16 1.93532 0.00000 -0.00005 -0.00002 -0.00004 1.93528 A17 1.92447 0.00001 0.00001 0.00008 0.00008 1.92455 A18 1.91296 0.00000 0.00006 0.00001 0.00006 1.91303 A19 1.92127 0.00000 0.00014 0.00003 0.00016 1.92143 A20 1.91205 -0.00001 -0.00021 -0.00001 -0.00022 1.91183 A21 1.85611 0.00000 0.00005 -0.00009 -0.00004 1.85607 A22 1.96372 0.00000 0.00016 -0.00012 0.00007 1.96379 A23 1.91693 -0.00002 -0.00018 0.00005 -0.00014 1.91679 A24 1.91458 0.00001 -0.00009 0.00008 -0.00003 1.91455 A25 1.89512 0.00002 0.00020 0.00018 0.00037 1.89550 A26 1.92071 0.00000 -0.00018 -0.00003 -0.00023 1.92049 A27 1.84919 -0.00001 0.00009 -0.00016 -0.00006 1.84913 A28 2.15375 0.00000 0.00011 -0.00004 0.00010 2.15385 A29 2.12329 0.00001 0.00003 0.00008 0.00009 2.12338 A30 2.00602 -0.00001 -0.00013 -0.00004 -0.00019 2.00584 D1 0.27657 0.00001 0.00110 0.00009 0.00119 0.27777 D2 2.41736 0.00001 0.00102 0.00002 0.00106 2.41841 D3 -1.84907 0.00000 0.00128 -0.00019 0.00109 -1.84798 D4 -2.88064 -0.00001 0.00098 -0.00031 0.00067 -2.87997 D5 -0.73986 0.00000 0.00090 -0.00037 0.00053 -0.73933 D6 1.27690 -0.00001 0.00115 -0.00059 0.00057 1.27747 D7 -0.02594 0.00000 0.00075 -0.00044 0.00031 -0.02563 D8 3.13339 -0.00001 0.00002 -0.00026 -0.00024 3.13315 D9 3.13230 0.00001 0.00088 -0.00002 0.00087 3.13317 D10 0.00844 0.00000 0.00015 0.00017 0.00032 0.00877 D11 -0.76985 -0.00001 -0.00163 0.00006 -0.00157 -0.77143 D12 1.34397 0.00000 -0.00186 0.00005 -0.00181 1.34216 D13 -2.90421 -0.00001 -0.00170 -0.00004 -0.00175 -2.90596 D14 -2.91404 -0.00001 -0.00159 0.00022 -0.00138 -2.91541 D15 -0.80021 0.00000 -0.00182 0.00021 -0.00161 -0.80182 D16 1.23479 0.00000 -0.00166 0.00012 -0.00155 1.23324 D17 1.34358 0.00000 -0.00172 0.00033 -0.00138 1.34219 D18 -2.82578 0.00001 -0.00194 0.00032 -0.00162 -2.82740 D19 -0.79078 0.00000 -0.00179 0.00023 -0.00156 -0.79234 D20 1.03439 0.00001 0.00042 0.00015 0.00058 1.03497 D21 -3.11631 0.00001 0.00057 0.00022 0.00080 -3.11551 D22 -1.07876 0.00001 0.00067 0.00017 0.00084 -1.07792 D23 -1.07886 0.00000 0.00072 0.00020 0.00092 -1.07794 D24 1.05362 0.00001 0.00087 0.00028 0.00115 1.05476 D25 3.09117 0.00001 0.00097 0.00022 0.00119 3.09235 D26 -3.11637 0.00001 0.00056 0.00027 0.00084 -3.11553 D27 -0.98388 0.00001 0.00071 0.00034 0.00106 -0.98282 D28 1.05367 0.00001 0.00081 0.00029 0.00110 1.05477 D29 -0.77242 0.00000 0.00135 -0.00042 0.00093 -0.77149 D30 1.34077 0.00002 0.00159 -0.00024 0.00135 1.34213 D31 -2.91668 0.00000 0.00155 -0.00035 0.00119 -2.91549 D32 -2.90676 0.00000 0.00127 -0.00052 0.00075 -2.90602 D33 -0.79357 0.00001 0.00151 -0.00034 0.00117 -0.79240 D34 1.23216 -0.00001 0.00147 -0.00046 0.00101 1.23317 D35 1.34128 0.00001 0.00126 -0.00043 0.00083 1.34210 D36 -2.82872 0.00002 0.00150 -0.00025 0.00126 -2.82746 D37 -0.80298 0.00000 0.00145 -0.00036 0.00109 -0.80189 D38 0.27924 -0.00001 -0.00199 0.00058 -0.00140 0.27784 D39 -2.87900 0.00000 -0.00130 0.00041 -0.00088 -2.87989 D40 -1.84638 0.00000 -0.00201 0.00047 -0.00154 -1.84792 D41 1.27856 0.00001 -0.00132 0.00030 -0.00102 1.27754 D42 2.42006 0.00000 -0.00213 0.00057 -0.00155 2.41850 D43 -0.73819 0.00001 -0.00144 0.00040 -0.00104 -0.73922 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003068 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-1.648008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048886 -0.332693 -0.981629 2 6 0 -0.029652 -0.052495 0.083817 3 6 0 -0.548999 0.921363 1.153780 4 6 0 -1.287438 2.101209 0.507434 5 6 0 -2.480570 1.609595 -0.327852 6 6 0 -2.137569 0.418964 -1.174774 7 1 0 -0.831602 -1.195407 -1.608784 8 1 0 0.288187 -0.999239 0.563402 9 1 0 -1.232799 0.386499 1.840652 10 1 0 -1.632827 2.807855 1.283255 11 1 0 -3.322723 1.336649 0.342635 12 1 0 -2.854945 0.193936 -1.961910 13 1 0 -2.854600 2.434280 -0.966083 14 1 0 -0.589784 2.666244 -0.140273 15 1 0 0.289670 1.287523 1.772738 16 1 0 0.879588 0.366248 -0.397036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500841 0.000000 3 C 2.526365 1.537187 0.000000 4 C 2.863232 2.529806 1.534631 0.000000 5 C 2.499926 2.989818 2.529795 1.537189 0.000000 6 C 1.336984 2.499928 2.863237 2.526360 1.500843 7 H 1.088489 2.194144 3.491753 3.943835 3.496844 8 H 2.149226 1.107858 2.176727 3.478290 3.907220 9 H 2.918276 2.174109 1.107003 2.172714 2.784835 10 H 3.915831 3.491479 2.179518 1.104781 2.179487 11 H 3.116202 3.583437 2.919583 2.180389 1.110529 12 H 2.121353 3.496856 3.943864 3.491765 2.194172 13 H 3.304087 3.907259 3.478295 2.176737 1.107855 14 H 3.148377 2.784871 2.172751 1.107028 2.174112 15 H 3.464588 2.179465 1.104784 2.179530 3.491481 16 H 2.132904 1.110532 2.180377 2.919616 3.583484 6 7 8 9 10 6 C 0.000000 7 H 2.121346 0.000000 8 H 3.304066 2.451694 0.000000 9 H 3.148406 3.816018 2.421784 0.000000 10 H 3.464603 5.003195 4.324633 2.516681 0.000000 11 H 2.132901 4.052780 4.306249 2.741281 2.430014 12 H 1.088507 2.479695 4.204777 4.138589 4.342493 13 H 2.149229 4.204785 4.899540 3.834242 2.586854 14 H 2.918235 4.138520 3.834287 3.087843 1.770431 15 H 3.915829 4.342451 2.586847 1.770415 2.499399 16 H 3.116230 2.614434 1.771087 3.077310 3.885493 11 12 13 14 15 11 H 0.000000 12 H 2.614486 0.000000 13 H 1.771067 2.451696 0.000000 14 H 3.077333 3.815969 2.421810 0.000000 15 H 3.885485 5.003212 4.324654 2.516729 0.000000 16 H 4.375866 4.052808 4.306360 2.741344 2.429953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667023 1.307090 0.043979 2 6 0 1.490531 0.054329 0.114329 3 6 0 0.701048 -1.193844 -0.311963 4 6 0 -0.701016 -1.193858 0.311983 5 6 0 -1.490528 0.054280 -0.114364 6 6 0 -0.667066 1.307070 -0.043965 7 1 0 1.236853 2.233570 0.085637 8 1 0 2.394421 0.158296 -0.517749 9 1 0 0.616574 -1.219547 -1.415439 10 1 0 -1.249484 -2.107614 0.020822 11 1 0 -1.858321 -0.069939 -1.154831 12 1 0 -1.236924 2.233557 -0.085574 13 1 0 -2.394468 0.158217 0.517643 14 1 0 -0.616565 -1.219498 1.415487 15 1 0 1.249570 -2.107558 -0.020763 16 1 0 1.858386 -0.069884 1.154778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109758 4.5412385 2.5446064 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4400723855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000027 0.000502 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618506883549E-02 A.U. after 8 cycles NFock= 7 Conv=0.87D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019154 0.000033614 -0.000000438 2 6 -0.000001011 0.000031549 -0.000005257 3 6 0.000023033 0.000015380 -0.000022329 4 6 -0.000017580 -0.000012736 0.000009801 5 6 0.000008129 -0.000015484 0.000025974 6 6 0.000022958 -0.000017858 0.000016472 7 1 -0.000002380 -0.000010359 -0.000000519 8 1 0.000011102 -0.000004966 -0.000000143 9 1 -0.000008779 -0.000010106 0.000012019 10 1 0.000007793 -0.000007729 -0.000019117 11 1 0.000014351 0.000009615 -0.000016355 12 1 0.000003424 0.000004924 -0.000002793 13 1 -0.000009698 0.000006141 -0.000000685 14 1 0.000003147 0.000003803 -0.000002176 15 1 -0.000018506 -0.000010448 -0.000006478 16 1 -0.000016829 -0.000015339 0.000012023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033614 RMS 0.000014031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033829 RMS 0.000007612 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.71D-07 DEPred=-1.65D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.62D-03 DXMaxT set to 1.18D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00485 0.00804 0.01491 0.01688 Eigenvalues --- 0.02889 0.03393 0.04018 0.04172 0.04897 Eigenvalues --- 0.05183 0.05617 0.05727 0.07304 0.08104 Eigenvalues --- 0.08196 0.09371 0.09528 0.09565 0.11657 Eigenvalues --- 0.12170 0.15580 0.15983 0.18691 0.18982 Eigenvalues --- 0.21701 0.26378 0.27244 0.28385 0.30484 Eigenvalues --- 0.32887 0.34676 0.36714 0.37161 0.37230 Eigenvalues --- 0.37231 0.37236 0.37258 0.37391 0.38990 Eigenvalues --- 0.40488 0.55760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.28410893D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02303 0.00719 -0.03674 0.00015 0.00637 Iteration 1 RMS(Cart)= 0.00015248 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83618 -0.00001 -0.00001 -0.00001 -0.00002 2.83616 R2 2.52653 -0.00003 -0.00001 -0.00005 -0.00006 2.52647 R3 2.05695 0.00001 0.00001 0.00003 0.00004 2.05699 R4 2.90486 -0.00002 -0.00002 -0.00003 -0.00005 2.90481 R5 2.09355 0.00001 0.00000 0.00003 0.00003 2.09358 R6 2.09860 -0.00002 -0.00001 -0.00006 -0.00007 2.09853 R7 2.90003 -0.00001 -0.00002 -0.00001 -0.00003 2.90000 R8 2.09193 0.00002 0.00002 0.00005 0.00006 2.09200 R9 2.08774 -0.00002 -0.00002 -0.00004 -0.00006 2.08767 R10 2.90487 -0.00002 0.00001 -0.00007 -0.00006 2.90480 R11 2.08773 -0.00002 -0.00002 -0.00005 -0.00007 2.08766 R12 2.09198 0.00001 0.00001 0.00002 0.00003 2.09201 R13 2.83618 -0.00001 -0.00003 0.00001 -0.00002 2.83616 R14 2.09860 -0.00002 -0.00001 -0.00005 -0.00006 2.09853 R15 2.09354 0.00001 0.00002 0.00002 0.00004 2.09358 R16 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 2.15386 0.00000 -0.00002 0.00001 -0.00001 2.15385 A2 2.00582 0.00000 0.00000 0.00000 -0.00001 2.00581 A3 2.12340 0.00000 0.00002 0.00000 0.00001 2.12341 A4 1.96380 0.00000 -0.00006 -0.00001 -0.00007 1.96373 A5 1.92048 0.00000 0.00002 0.00002 0.00004 1.92052 A6 1.89550 0.00000 0.00004 0.00000 0.00004 1.89554 A7 1.91454 0.00000 0.00001 0.00004 0.00005 1.91458 A8 1.91678 0.00000 0.00001 0.00003 0.00004 1.91682 A9 1.84915 -0.00001 -0.00001 -0.00008 -0.00009 1.84906 A10 1.93529 0.00000 -0.00003 -0.00003 -0.00006 1.93523 A11 1.91185 0.00000 -0.00002 -0.00001 -0.00003 1.91182 A12 1.92140 0.00000 0.00003 0.00003 0.00005 1.92145 A13 1.91300 0.00000 0.00001 0.00001 0.00002 1.91302 A14 1.92456 0.00000 0.00001 0.00004 0.00005 1.92462 A15 1.85608 0.00000 0.00001 -0.00004 -0.00003 1.85604 A16 1.93528 0.00000 0.00001 -0.00005 -0.00004 1.93524 A17 1.92455 0.00000 -0.00001 0.00007 0.00006 1.92461 A18 1.91303 0.00000 0.00001 0.00001 0.00001 1.91304 A19 1.92143 0.00000 0.00002 0.00000 0.00002 1.92145 A20 1.91183 0.00000 -0.00002 0.00000 -0.00001 1.91181 A21 1.85607 0.00000 -0.00001 -0.00003 -0.00004 1.85603 A22 1.96379 0.00000 0.00003 -0.00005 -0.00002 1.96377 A23 1.91679 0.00000 -0.00001 0.00001 0.00000 1.91679 A24 1.91455 0.00000 0.00001 0.00002 0.00003 1.91458 A25 1.89550 0.00000 0.00004 0.00002 0.00006 1.89556 A26 1.92049 0.00000 -0.00006 0.00006 0.00000 1.92049 A27 1.84913 0.00000 -0.00001 -0.00006 -0.00007 1.84906 A28 2.15385 0.00000 0.00002 -0.00001 0.00001 2.15386 A29 2.12338 0.00000 0.00002 0.00000 0.00002 2.12341 A30 2.00584 0.00000 -0.00004 0.00000 -0.00003 2.00580 D1 0.27777 0.00000 0.00030 -0.00016 0.00014 0.27791 D2 2.41841 0.00000 0.00028 -0.00010 0.00018 2.41859 D3 -1.84798 0.00000 0.00030 -0.00019 0.00011 -1.84786 D4 -2.87997 0.00000 0.00023 0.00007 0.00030 -2.87968 D5 -0.73933 0.00000 0.00021 0.00013 0.00034 -0.73899 D6 1.27747 0.00000 0.00023 0.00004 0.00027 1.27774 D7 -0.02563 0.00000 -0.00002 0.00009 0.00007 -0.02556 D8 3.13315 0.00000 -0.00002 -0.00006 -0.00008 3.13307 D9 3.13317 0.00000 0.00006 -0.00015 -0.00009 3.13307 D10 0.00877 0.00000 0.00005 -0.00030 -0.00025 0.00852 D11 -0.77143 0.00000 -0.00030 0.00003 -0.00026 -0.77169 D12 1.34216 0.00000 -0.00032 0.00002 -0.00030 1.34186 D13 -2.90596 0.00000 -0.00031 -0.00002 -0.00033 -2.90629 D14 -2.91541 0.00000 -0.00029 -0.00001 -0.00030 -2.91571 D15 -0.80182 0.00000 -0.00031 -0.00002 -0.00033 -0.80216 D16 1.23324 0.00000 -0.00030 -0.00006 -0.00036 1.23288 D17 1.34219 0.00000 -0.00029 0.00005 -0.00024 1.34195 D18 -2.82740 0.00000 -0.00031 0.00004 -0.00028 -2.82768 D19 -0.79234 0.00000 -0.00030 0.00000 -0.00030 -0.79264 D20 1.03497 0.00000 0.00005 0.00016 0.00021 1.03518 D21 -3.11551 0.00000 0.00007 0.00018 0.00025 -3.11526 D22 -1.07792 0.00000 0.00006 0.00019 0.00025 -1.07767 D23 -1.07794 0.00000 0.00009 0.00018 0.00027 -1.07767 D24 1.05476 0.00000 0.00012 0.00020 0.00031 1.05508 D25 3.09235 0.00000 0.00010 0.00021 0.00031 3.09266 D26 -3.11553 0.00000 0.00007 0.00020 0.00027 -3.11526 D27 -0.98282 0.00000 0.00009 0.00022 0.00031 -0.98251 D28 1.05477 0.00000 0.00008 0.00023 0.00031 1.05507 D29 -0.77149 0.00000 0.00023 -0.00022 0.00001 -0.77148 D30 1.34213 0.00000 0.00029 -0.00022 0.00007 1.34220 D31 -2.91549 0.00000 0.00028 -0.00028 0.00000 -2.91549 D32 -2.90602 0.00000 0.00022 -0.00028 -0.00006 -2.90607 D33 -0.79240 0.00000 0.00028 -0.00028 0.00000 -0.79239 D34 1.23317 0.00000 0.00027 -0.00034 -0.00007 1.23311 D35 1.34210 0.00000 0.00023 -0.00024 -0.00001 1.34209 D36 -2.82746 0.00000 0.00029 -0.00024 0.00005 -2.82741 D37 -0.80189 0.00000 0.00028 -0.00030 -0.00002 -0.80191 D38 0.27784 0.00000 -0.00025 0.00011 -0.00014 0.27770 D39 -2.87989 0.00000 -0.00025 0.00025 0.00000 -2.87989 D40 -1.84792 0.00000 -0.00029 0.00011 -0.00017 -1.84809 D41 1.27754 0.00000 -0.00028 0.00025 -0.00003 1.27751 D42 2.41850 0.00000 -0.00027 0.00015 -0.00012 2.41838 D43 -0.73922 0.00000 -0.00026 0.00028 0.00002 -0.73920 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.364682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1079 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1105 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R8 R(3,9) 1.107 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1048 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1048 -DE/DX = 0.0 ! ! R12 R(4,14) 1.107 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1105 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4069 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.9248 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6617 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5174 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.0354 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.6042 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.6949 -DE/DX = 0.0 ! ! A8 A(3,2,16) 109.8233 -DE/DX = 0.0 ! ! A9 A(8,2,16) 105.9486 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8842 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.541 -DE/DX = 0.0 ! ! A12 A(2,3,15) 110.088 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.6068 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.2693 -DE/DX = 0.0 ! ! A15 A(9,3,15) 106.3453 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8834 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2686 -DE/DX = 0.0 ! ! A18 A(3,4,14) 109.6083 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.0897 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.5396 -DE/DX = 0.0 ! ! A21 A(10,4,14) 106.3451 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5169 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.8242 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.6957 -DE/DX = 0.0 ! ! A25 A(6,5,11) 108.6041 -DE/DX = 0.0 ! ! A26 A(6,5,13) 110.0357 -DE/DX = 0.0 ! ! A27 A(11,5,13) 105.9473 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4065 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.6609 -DE/DX = 0.0 ! ! A30 A(5,6,12) 114.9259 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.9149 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 138.5649 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -105.8813 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -165.0103 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -42.3603 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 73.1934 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.4685 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.5165 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.5173 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.5022 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -44.1995 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 76.9003 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -166.4991 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -167.0409 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.9411 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 70.6595 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 76.9021 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -161.9981 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -45.3975 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.2994 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -178.5055 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -61.7603 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -61.7616 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 60.4336 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 177.1788 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -178.5066 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -56.3115 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 60.4337 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -44.2033 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 76.8984 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -167.0452 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -166.5026 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -45.4009 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 70.6555 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 76.8969 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -162.0015 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) -45.9451 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 15.9191 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -165.0053 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -105.8778 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 73.1978 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 138.57 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -42.3544 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048886 -0.332693 -0.981629 2 6 0 -0.029652 -0.052495 0.083817 3 6 0 -0.548999 0.921363 1.153780 4 6 0 -1.287438 2.101209 0.507434 5 6 0 -2.480570 1.609595 -0.327852 6 6 0 -2.137569 0.418964 -1.174774 7 1 0 -0.831602 -1.195407 -1.608784 8 1 0 0.288187 -0.999239 0.563402 9 1 0 -1.232799 0.386499 1.840652 10 1 0 -1.632827 2.807855 1.283255 11 1 0 -3.322723 1.336649 0.342635 12 1 0 -2.854945 0.193936 -1.961910 13 1 0 -2.854600 2.434280 -0.966083 14 1 0 -0.589784 2.666244 -0.140273 15 1 0 0.289670 1.287523 1.772738 16 1 0 0.879588 0.366248 -0.397036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500841 0.000000 3 C 2.526365 1.537187 0.000000 4 C 2.863232 2.529806 1.534631 0.000000 5 C 2.499926 2.989818 2.529795 1.537189 0.000000 6 C 1.336984 2.499928 2.863237 2.526360 1.500843 7 H 1.088489 2.194144 3.491753 3.943835 3.496844 8 H 2.149226 1.107858 2.176727 3.478290 3.907220 9 H 2.918276 2.174109 1.107003 2.172714 2.784835 10 H 3.915831 3.491479 2.179518 1.104781 2.179487 11 H 3.116202 3.583437 2.919583 2.180389 1.110529 12 H 2.121353 3.496856 3.943864 3.491765 2.194172 13 H 3.304087 3.907259 3.478295 2.176737 1.107855 14 H 3.148377 2.784871 2.172751 1.107028 2.174112 15 H 3.464588 2.179465 1.104784 2.179530 3.491481 16 H 2.132904 1.110532 2.180377 2.919616 3.583484 6 7 8 9 10 6 C 0.000000 7 H 2.121346 0.000000 8 H 3.304066 2.451694 0.000000 9 H 3.148406 3.816018 2.421784 0.000000 10 H 3.464603 5.003195 4.324633 2.516681 0.000000 11 H 2.132901 4.052780 4.306249 2.741281 2.430014 12 H 1.088507 2.479695 4.204777 4.138589 4.342493 13 H 2.149229 4.204785 4.899540 3.834242 2.586854 14 H 2.918235 4.138520 3.834287 3.087843 1.770431 15 H 3.915829 4.342451 2.586847 1.770415 2.499399 16 H 3.116230 2.614434 1.771087 3.077310 3.885493 11 12 13 14 15 11 H 0.000000 12 H 2.614486 0.000000 13 H 1.771067 2.451696 0.000000 14 H 3.077333 3.815969 2.421810 0.000000 15 H 3.885485 5.003212 4.324654 2.516729 0.000000 16 H 4.375866 4.052808 4.306360 2.741344 2.429953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667023 1.307090 0.043979 2 6 0 1.490531 0.054329 0.114329 3 6 0 0.701048 -1.193844 -0.311963 4 6 0 -0.701016 -1.193858 0.311983 5 6 0 -1.490528 0.054280 -0.114364 6 6 0 -0.667066 1.307070 -0.043965 7 1 0 1.236853 2.233570 0.085637 8 1 0 2.394421 0.158296 -0.517749 9 1 0 0.616574 -1.219547 -1.415439 10 1 0 -1.249484 -2.107614 0.020822 11 1 0 -1.858321 -0.069939 -1.154831 12 1 0 -1.236924 2.233557 -0.085574 13 1 0 -2.394468 0.158217 0.517643 14 1 0 -0.616565 -1.219498 1.415487 15 1 0 1.249570 -2.107558 -0.020763 16 1 0 1.858386 -0.069884 1.154778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109758 4.5412385 2.5446064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07416 -0.94992 -0.94372 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64365 -0.61393 -0.55267 -0.52878 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47265 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245266 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256190 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156645 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 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 0.867976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877960 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860937 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867974 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867463 0.000000 0.000000 0.000000 14 H 0.000000 0.867562 0.000000 0.000000 15 H 0.000000 0.000000 0.877960 0.000000 16 H 0.000000 0.000000 0.000000 0.860937 Mulliken charges: 1 1 C -0.156647 2 C -0.256190 3 C -0.245268 4 C -0.245266 5 C -0.256190 6 C -0.156645 7 H 0.132024 8 H 0.132539 9 H 0.132436 10 H 0.122040 11 H 0.139063 12 H 0.132026 13 H 0.132537 14 H 0.132438 15 H 0.122040 16 H 0.139063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024623 2 C 0.015412 3 C 0.009208 4 C 0.009212 5 C 0.015410 6 C -0.024619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3720 Z= 0.0000 Tot= 0.3720 N-N= 1.464400723855D+02 E-N=-2.509553067532D+02 KE=-2.116763056891D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C6H10|TP1414|31-Jan-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-1.048885932,-0.3326933387,-0.9816293539|C,-0.029651 9932,-0.0524949374,0.0838166736|C,-0.5489991862,0.9213630731,1.1537804 419|C,-1.2874384166,2.1012086854,0.5074339894|C,-2.4805698758,1.609595 0506,-0.3278520678|C,-2.1375691332,0.4189642546,-1.1747743467|H,-0.831 6019524,-1.1954065887,-1.6087838131|H,0.2881874005,-0.9992389086,0.563 4021501|H,-1.2327990784,0.3864986314,1.8406523055|H,-1.6328266321,2.80 78552952,1.2832553934|H,-3.3227230141,1.3366485168,0.3426351416|H,-2.8 549445596,0.1939363047,-1.9619101419|H,-2.8546003328,2.4342803077,-0.9 660829871|H,-0.5897840237,2.666244169,-0.1402733034|H,0.2896702206,1.2 875230652,1.7727378393|H,0.8795878089,0.3662475997,-0.397035961||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=8.666e-009|RMSF=1.403 e-005|Dipole=0.039499,0.0859093,0.1116868|PG=C01 [X(C6H10)]||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 15:30:20 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.048885932,-0.3326933387,-0.9816293539 C,0,-0.0296519932,-0.0524949374,0.0838166736 C,0,-0.5489991862,0.9213630731,1.1537804419 C,0,-1.2874384166,2.1012086854,0.5074339894 C,0,-2.4805698758,1.6095950506,-0.3278520678 C,0,-2.1375691332,0.4189642546,-1.1747743467 H,0,-0.8316019524,-1.1954065887,-1.6087838131 H,0,0.2881874005,-0.9992389086,0.5634021501 H,0,-1.2327990784,0.3864986314,1.8406523055 H,0,-1.6328266321,2.8078552952,1.2832553934 H,0,-3.3227230141,1.3366485168,0.3426351416 H,0,-2.8549445596,0.1939363047,-1.9619101419 H,0,-2.8546003328,2.4342803077,-0.9660829871 H,0,-0.5897840237,2.666244169,-0.1402733034 H,0,0.2896702206,1.2875230652,1.7727378393 H,0,0.8795878089,0.3662475997,-0.397035961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1079 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1105 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5346 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.107 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1048 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5372 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1048 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.107 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5008 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1105 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4069 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.9248 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6617 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.5174 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.0354 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.6042 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.6949 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 109.8233 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 105.9486 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.8842 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.541 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 110.088 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.6068 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 110.2693 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 106.3453 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.8834 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.2686 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 109.6083 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.0897 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.5396 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 106.3451 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.5169 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 109.8242 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 109.6957 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 108.6041 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 110.0357 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 105.9473 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4065 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.6609 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 114.9259 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 15.9149 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 138.5649 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -105.8813 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -165.0103 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -42.3603 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 73.1934 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.4685 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.5165 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.5173 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.5022 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -44.1995 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 76.9003 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -166.4991 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -167.0409 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.9411 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 70.6595 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 76.9021 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -161.9981 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) -45.3975 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 59.2994 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -178.5055 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -61.7603 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -61.7616 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 60.4336 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 177.1788 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -178.5066 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -56.3115 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 60.4337 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -44.2033 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 76.8984 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -167.0452 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -166.5026 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -45.4009 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 70.6555 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 76.8969 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -162.0015 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) -45.9451 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 15.9191 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) -165.0053 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -105.8778 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 73.1978 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 138.57 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -42.3544 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 -1.048886 -0.332693 -0.981629 2 6 0 -0.029652 -0.052495 0.083817 3 6 0 -0.548999 0.921363 1.153780 4 6 0 -1.287438 2.101209 0.507434 5 6 0 -2.480570 1.609595 -0.327852 6 6 0 -2.137569 0.418964 -1.174774 7 1 0 -0.831602 -1.195407 -1.608784 8 1 0 0.288187 -0.999239 0.563402 9 1 0 -1.232799 0.386499 1.840652 10 1 0 -1.632827 2.807855 1.283255 11 1 0 -3.322723 1.336649 0.342635 12 1 0 -2.854945 0.193936 -1.961910 13 1 0 -2.854600 2.434280 -0.966083 14 1 0 -0.589784 2.666244 -0.140273 15 1 0 0.289670 1.287523 1.772738 16 1 0 0.879588 0.366248 -0.397036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500841 0.000000 3 C 2.526365 1.537187 0.000000 4 C 2.863232 2.529806 1.534631 0.000000 5 C 2.499926 2.989818 2.529795 1.537189 0.000000 6 C 1.336984 2.499928 2.863237 2.526360 1.500843 7 H 1.088489 2.194144 3.491753 3.943835 3.496844 8 H 2.149226 1.107858 2.176727 3.478290 3.907220 9 H 2.918276 2.174109 1.107003 2.172714 2.784835 10 H 3.915831 3.491479 2.179518 1.104781 2.179487 11 H 3.116202 3.583437 2.919583 2.180389 1.110529 12 H 2.121353 3.496856 3.943864 3.491765 2.194172 13 H 3.304087 3.907259 3.478295 2.176737 1.107855 14 H 3.148377 2.784871 2.172751 1.107028 2.174112 15 H 3.464588 2.179465 1.104784 2.179530 3.491481 16 H 2.132904 1.110532 2.180377 2.919616 3.583484 6 7 8 9 10 6 C 0.000000 7 H 2.121346 0.000000 8 H 3.304066 2.451694 0.000000 9 H 3.148406 3.816018 2.421784 0.000000 10 H 3.464603 5.003195 4.324633 2.516681 0.000000 11 H 2.132901 4.052780 4.306249 2.741281 2.430014 12 H 1.088507 2.479695 4.204777 4.138589 4.342493 13 H 2.149229 4.204785 4.899540 3.834242 2.586854 14 H 2.918235 4.138520 3.834287 3.087843 1.770431 15 H 3.915829 4.342451 2.586847 1.770415 2.499399 16 H 3.116230 2.614434 1.771087 3.077310 3.885493 11 12 13 14 15 11 H 0.000000 12 H 2.614486 0.000000 13 H 1.771067 2.451696 0.000000 14 H 3.077333 3.815969 2.421810 0.000000 15 H 3.885485 5.003212 4.324654 2.516729 0.000000 16 H 4.375866 4.052808 4.306360 2.741344 2.429953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667023 1.307090 0.043979 2 6 0 1.490531 0.054329 0.114329 3 6 0 0.701048 -1.193844 -0.311963 4 6 0 -0.701016 -1.193858 0.311983 5 6 0 -1.490528 0.054280 -0.114364 6 6 0 -0.667066 1.307070 -0.043965 7 1 0 1.236853 2.233570 0.085637 8 1 0 2.394421 0.158296 -0.517749 9 1 0 0.616574 -1.219547 -1.415439 10 1 0 -1.249484 -2.107614 0.020822 11 1 0 -1.858321 -0.069939 -1.154831 12 1 0 -1.236924 2.233557 -0.085574 13 1 0 -2.394468 0.158217 0.517643 14 1 0 -0.616565 -1.219498 1.415487 15 1 0 1.249570 -2.107558 -0.020763 16 1 0 1.858386 -0.069884 1.154778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109758 4.5412385 2.5446064 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4400723855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618506883598E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07416 -0.94992 -0.94372 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64365 -0.61393 -0.55267 -0.52878 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47265 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245266 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256190 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156645 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 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 0.867976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877960 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860937 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867974 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867463 0.000000 0.000000 0.000000 14 H 0.000000 0.867562 0.000000 0.000000 15 H 0.000000 0.000000 0.877960 0.000000 16 H 0.000000 0.000000 0.000000 0.860937 Mulliken charges: 1 1 C -0.156647 2 C -0.256190 3 C -0.245268 4 C -0.245266 5 C -0.256190 6 C -0.156645 7 H 0.132024 8 H 0.132539 9 H 0.132436 10 H 0.122040 11 H 0.139063 12 H 0.132026 13 H 0.132537 14 H 0.132438 15 H 0.122040 16 H 0.139063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024623 2 C 0.015412 3 C 0.009208 4 C 0.009212 5 C 0.015410 6 C -0.024619 APT charges: 1 1 C -0.129121 2 C -0.292133 3 C -0.217280 4 C -0.217273 5 C -0.292134 6 C -0.129116 7 H 0.139658 8 H 0.134522 9 H 0.117535 10 H 0.113930 11 H 0.132871 12 H 0.139659 13 H 0.134521 14 H 0.117534 15 H 0.113931 16 H 0.132870 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010537 2 C -0.024742 3 C 0.014185 4 C 0.014191 5 C -0.024742 6 C 0.010544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3720 Z= 0.0000 Tot= 0.3720 N-N= 1.464400723855D+02 E-N=-2.509553067549D+02 KE=-2.116763056901D+01 Exact polarizability: 59.568 0.000 39.691 2.193 0.000 28.853 Approx polarizability: 42.264 0.000 26.401 1.783 0.000 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1148 -0.0162 -0.0116 2.5492 3.0642 3.8184 Low frequencies --- 119.3818 243.5687 343.3672 Diagonal vibrational polarizability: 3.6233985 1.9675768 6.5524033 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.3818 243.5687 343.3672 Red. masses -- 1.7421 1.7371 1.8426 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8559 0.2427 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 -0.02 0.18 2 6 0.02 0.01 -0.14 0.01 0.04 -0.05 0.05 0.01 -0.04 3 6 -0.01 -0.04 0.06 0.06 -0.05 0.13 0.01 0.01 0.02 4 6 -0.01 0.04 0.06 -0.06 -0.05 -0.13 -0.01 0.01 -0.02 5 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 -0.05 0.01 0.04 6 6 -0.02 0.00 0.09 0.00 0.02 0.06 0.01 -0.02 -0.18 7 1 -0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 -0.01 0.43 8 1 -0.15 0.05 -0.38 -0.05 0.01 -0.16 -0.13 0.12 -0.29 9 1 -0.02 -0.21 0.06 0.25 -0.32 0.12 0.01 -0.03 0.02 10 1 -0.01 0.00 0.19 -0.04 0.03 -0.44 0.01 0.01 -0.05 11 1 0.30 -0.02 -0.24 -0.12 0.15 0.08 -0.35 -0.07 0.16 12 1 -0.03 0.00 0.26 0.00 0.03 0.13 0.05 -0.01 -0.43 13 1 -0.15 -0.05 -0.38 0.05 0.01 0.16 0.13 0.12 0.29 14 1 -0.02 0.21 0.06 -0.25 -0.32 -0.12 -0.01 -0.03 -0.02 15 1 -0.01 0.00 0.19 0.04 0.03 0.44 -0.01 0.01 0.05 16 1 0.30 0.02 -0.24 0.12 0.15 -0.08 0.35 -0.07 -0.16 4 5 6 A A A Frequencies -- 469.4747 480.1048 672.2367 Red. masses -- 2.7743 4.2423 1.7008 Frc consts -- 0.3603 0.5761 0.4528 IR Inten -- 7.2722 0.2503 43.4928 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 2 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 3 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 4 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 5 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 6 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 7 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 8 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 9 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 10 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 11 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 12 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 13 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 14 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 15 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 16 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 7 8 9 A A A Frequencies -- 763.9694 806.1889 918.4881 Red. masses -- 1.3111 1.3467 2.3140 Frc consts -- 0.4509 0.5157 1.1501 IR Inten -- 31.3036 6.5373 18.4957 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.07 0.00 -0.03 0.02 0.05 0.12 -0.01 2 6 -0.03 0.02 0.03 0.04 0.01 -0.09 -0.12 -0.02 0.01 3 6 -0.01 -0.01 -0.05 0.01 0.04 -0.05 0.09 -0.13 0.04 4 6 -0.01 0.01 -0.05 -0.01 0.04 0.05 0.09 0.13 0.04 5 6 -0.03 -0.02 0.03 -0.04 0.01 0.09 -0.12 0.02 0.01 6 6 0.03 -0.05 0.07 0.00 -0.03 -0.02 0.05 -0.12 -0.01 7 1 0.05 0.07 -0.57 -0.05 -0.01 0.24 0.02 0.12 0.04 8 1 -0.13 0.08 -0.11 0.25 0.03 0.27 -0.23 -0.03 -0.17 9 1 0.15 -0.16 -0.04 0.05 -0.29 -0.03 -0.17 0.21 0.02 10 1 -0.03 -0.04 0.17 0.01 0.11 -0.25 0.10 0.24 -0.44 11 1 0.13 0.11 -0.05 0.33 -0.10 -0.06 0.01 -0.07 -0.03 12 1 0.05 -0.07 -0.57 0.05 -0.01 -0.24 0.02 -0.12 0.04 13 1 -0.13 -0.08 -0.11 -0.25 0.03 -0.27 -0.23 0.03 -0.17 14 1 0.15 0.16 -0.04 -0.05 -0.29 0.03 -0.17 -0.21 0.02 15 1 -0.03 0.04 0.17 -0.01 0.11 0.25 0.10 -0.24 -0.44 16 1 0.13 -0.11 -0.05 -0.33 -0.10 0.06 0.01 0.07 -0.03 10 11 12 A A A Frequencies -- 929.1895 942.4704 960.6936 Red. masses -- 1.6660 1.5033 1.9409 Frc consts -- 0.8475 0.7868 1.0554 IR Inten -- 5.9377 4.4242 0.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 0.02 0.01 -0.08 0.00 -0.05 -0.11 2 6 0.08 0.03 -0.03 -0.03 0.00 0.11 -0.09 -0.04 0.01 3 6 0.07 -0.10 0.03 -0.02 0.01 -0.05 -0.07 0.10 0.05 4 6 -0.07 -0.10 -0.03 -0.02 -0.01 -0.05 0.07 0.10 -0.05 5 6 -0.08 0.03 0.03 -0.03 0.00 0.11 0.09 -0.04 -0.01 6 6 -0.01 0.05 0.06 0.02 -0.01 -0.08 0.00 -0.05 0.11 7 1 -0.05 0.06 0.48 0.00 0.00 0.34 0.01 -0.09 0.54 8 1 0.15 -0.03 0.09 -0.22 -0.03 -0.22 -0.15 -0.23 -0.14 9 1 -0.05 0.20 0.02 0.34 0.02 -0.06 0.02 0.07 0.02 10 1 -0.11 -0.14 0.29 -0.13 0.01 0.14 0.15 0.05 -0.12 11 1 0.05 0.20 -0.04 0.32 -0.10 -0.03 -0.02 0.12 0.01 12 1 0.05 0.06 -0.48 0.00 0.00 0.34 -0.01 -0.09 -0.54 13 1 -0.15 -0.03 -0.09 -0.22 0.03 -0.22 0.15 -0.23 0.14 14 1 0.05 0.20 -0.02 0.34 -0.02 -0.06 -0.02 0.07 -0.02 15 1 0.11 -0.14 -0.29 -0.13 -0.01 0.14 -0.15 0.05 0.12 16 1 -0.05 0.20 0.04 0.32 0.10 -0.03 0.02 0.12 -0.01 13 14 15 A A A Frequencies -- 995.0367 1027.9277 1071.6962 Red. masses -- 1.9170 2.1220 2.0043 Frc consts -- 1.1183 1.3210 1.3563 IR Inten -- 15.8007 9.1646 0.9086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 2 6 0.14 0.02 0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 3 6 -0.05 -0.10 -0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 4 6 -0.05 0.10 -0.02 0.06 0.02 -0.03 0.02 0.02 -0.12 5 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 6 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 7 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 8 1 0.15 0.01 0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 9 1 0.04 0.05 -0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 10 1 -0.41 0.30 -0.05 0.35 -0.17 -0.09 0.01 -0.04 0.13 11 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 0.29 0.33 -0.06 12 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 0.01 -0.04 0.21 13 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 14 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 15 1 -0.41 -0.30 -0.05 -0.35 -0.17 0.09 -0.01 -0.04 -0.13 16 1 0.04 0.03 0.03 0.05 -0.17 -0.01 -0.29 0.33 0.06 16 17 18 A A A Frequencies -- 1108.9672 1122.2897 1156.1846 Red. masses -- 1.1194 1.2311 1.1446 Frc consts -- 0.8111 0.9136 0.9015 IR Inten -- 4.2278 1.7841 0.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 2 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 -0.03 0.05 -0.03 3 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 4 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 0.01 0.03 5 6 0.02 0.01 0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 6 6 0.00 -0.02 -0.05 0.01 0.00 0.01 0.03 0.03 -0.01 7 1 -0.09 0.06 0.11 0.14 -0.10 0.01 0.23 -0.14 0.02 8 1 -0.03 0.35 0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 9 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 0.17 0.19 0.01 10 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 11 1 0.08 0.46 -0.05 0.09 -0.17 0.04 -0.10 0.05 -0.01 12 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 0.23 0.14 0.02 13 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 -0.01 -0.48 0.07 14 1 -0.26 0.18 0.02 -0.27 0.24 0.01 0.17 -0.19 0.01 15 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 -0.28 -0.16 0.02 16 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 19 20 21 A A A Frequencies -- 1168.7915 1184.5136 1193.3129 Red. masses -- 1.2395 1.4375 1.3886 Frc consts -- 0.9976 1.1883 1.1651 IR Inten -- 0.1085 1.4534 0.1887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 2 6 0.01 0.05 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 3 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 4 6 0.05 -0.04 0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 5 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 6 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 7 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 8 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 9 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 10 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 11 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 12 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 13 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 14 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 15 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 16 1 -0.02 0.26 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 22 23 24 A A A Frequencies -- 1226.0284 1268.1987 1269.7583 Red. masses -- 1.0650 1.0977 1.1222 Frc consts -- 0.9432 1.0402 1.0660 IR Inten -- 0.9974 58.6689 0.0087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 3 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.23 -0.15 0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 8 1 -0.01 0.31 0.03 0.26 -0.04 0.41 0.25 -0.04 0.41 9 1 -0.43 -0.20 0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 10 1 0.18 -0.10 -0.02 -0.01 0.03 -0.08 0.07 -0.03 -0.07 11 1 0.03 0.23 -0.06 0.46 -0.03 -0.18 -0.45 0.04 0.18 12 1 -0.23 -0.15 -0.01 0.03 0.01 0.00 0.06 0.03 0.00 13 1 0.01 0.31 -0.03 0.26 0.04 0.41 -0.25 -0.04 -0.41 14 1 0.43 -0.20 -0.06 0.01 0.06 0.00 0.11 0.03 0.00 15 1 -0.18 -0.10 0.02 -0.01 -0.03 -0.08 -0.07 -0.03 0.07 16 1 -0.03 0.23 0.06 0.46 0.03 -0.18 0.45 0.04 -0.18 25 26 27 A A A Frequencies -- 1283.4947 1289.0098 1293.2483 Red. masses -- 2.0727 1.1007 1.2394 Frc consts -- 2.0118 1.0776 1.2213 IR Inten -- 0.0390 19.3713 8.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 2 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 3 6 0.17 0.08 0.00 -0.03 0.04 0.04 0.00 -0.08 -0.03 4 6 -0.17 0.08 0.00 0.03 0.04 -0.04 0.00 0.08 -0.03 5 6 0.03 -0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 -0.38 0.26 -0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 8 1 -0.10 -0.09 -0.12 0.04 0.02 0.07 0.03 -0.10 0.04 9 1 -0.33 -0.24 0.05 0.27 -0.41 0.01 -0.17 0.48 -0.02 10 1 0.09 -0.10 0.11 -0.04 -0.10 0.48 0.11 -0.15 0.41 11 1 0.07 0.04 -0.04 -0.07 0.02 0.02 0.06 0.10 -0.04 12 1 0.38 0.26 0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 13 1 0.10 -0.09 0.12 -0.04 0.02 -0.07 0.03 0.10 0.04 14 1 0.33 -0.24 -0.05 -0.27 -0.41 -0.01 -0.17 -0.48 -0.02 15 1 -0.09 -0.10 -0.11 0.04 -0.10 -0.48 0.11 0.15 0.41 16 1 -0.07 0.04 0.04 0.07 0.02 -0.02 0.06 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1727 1323.8502 1344.8513 Red. masses -- 1.8241 1.2997 1.7429 Frc consts -- 1.8392 1.3420 1.8572 IR Inten -- 11.6396 4.0104 25.1819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 0.02 0.14 0.01 0.01 0.07 0.02 -0.02 0.15 0.02 3 6 -0.08 -0.08 0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 4 6 -0.08 0.08 0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 5 6 0.02 -0.14 0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 6 6 0.01 0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 7 1 0.05 -0.06 0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 8 1 0.01 -0.21 -0.05 0.00 -0.32 -0.06 -0.03 -0.39 -0.09 9 1 0.37 -0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 10 1 0.28 -0.04 -0.35 -0.27 0.15 0.04 0.24 -0.19 0.06 11 1 -0.05 0.26 -0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 12 1 0.05 0.06 0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 13 1 0.01 0.21 -0.05 0.00 0.32 -0.06 0.03 -0.39 0.09 14 1 0.37 0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 15 1 0.28 0.04 -0.35 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 16 1 -0.05 -0.26 -0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 31 32 33 A A A Frequencies -- 1354.3603 1801.0205 2663.6586 Red. masses -- 2.0042 9.2581 1.0776 Frc consts -- 2.1661 17.6933 4.5048 IR Inten -- 1.0894 0.6450 1.3058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.01 0.60 -0.07 0.04 0.00 0.00 0.00 2 6 0.07 -0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 0.04 3 6 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 4 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 5 6 0.07 0.09 0.00 0.06 0.03 0.00 0.01 -0.01 -0.04 6 6 -0.09 -0.14 -0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 7 1 0.44 -0.24 0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 8 1 0.05 0.13 0.05 -0.02 0.19 -0.06 0.29 0.03 -0.18 9 1 0.18 0.11 -0.01 -0.01 0.00 0.00 0.02 0.02 0.36 10 1 0.31 -0.18 0.00 0.03 -0.02 0.01 -0.14 -0.23 -0.06 11 1 0.03 -0.07 0.01 0.04 0.11 -0.07 0.16 0.05 0.38 12 1 0.45 0.24 0.03 -0.10 0.23 0.00 0.01 -0.01 0.00 13 1 0.05 -0.13 0.05 0.02 0.19 0.06 -0.29 0.03 0.18 14 1 0.18 -0.11 -0.01 0.01 0.00 0.00 -0.02 0.02 -0.36 15 1 0.31 0.18 0.00 -0.03 -0.02 -0.01 0.14 -0.23 0.06 16 1 0.03 0.07 0.01 -0.04 0.11 0.07 -0.15 0.05 -0.38 34 35 36 A A A Frequencies -- 2665.5704 2678.0145 2686.5328 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5223 4.5901 4.6339 IR Inten -- 26.5237 10.4112 77.6857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 4 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 5 6 -0.01 0.01 0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 1 0.35 0.03 -0.22 0.28 0.03 -0.17 -0.20 -0.02 0.13 9 1 0.01 0.01 0.23 -0.02 -0.03 -0.39 0.01 0.03 0.39 10 1 0.10 0.17 0.04 0.18 0.30 0.08 0.25 0.42 0.11 11 1 -0.18 -0.06 -0.44 0.12 0.04 0.29 0.08 0.02 0.17 12 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 13 1 0.35 -0.03 -0.21 -0.28 0.03 0.17 -0.20 0.02 0.13 14 1 0.01 -0.01 0.23 0.02 -0.03 0.39 0.01 -0.03 0.39 15 1 0.10 -0.17 0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 16 1 -0.18 0.06 -0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 37 38 39 A A A Frequencies -- 2738.5834 2740.0236 2743.6654 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6284 4.6403 4.6332 IR Inten -- 57.6703 2.4964 25.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 5 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 -0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 8 1 0.42 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.46 10 1 0.05 0.09 0.03 0.02 0.04 0.01 0.27 0.44 0.15 11 1 0.15 0.06 0.44 0.15 0.06 0.45 -0.01 0.00 -0.04 12 1 -0.04 0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 13 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 14 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 15 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 -0.26 0.44 -0.15 16 1 0.15 -0.06 0.44 -0.15 0.06 -0.44 0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.8149 2747.7124 2759.5803 Red. masses -- 1.0664 1.0551 1.0771 Frc consts -- 4.7372 4.6932 4.8327 IR Inten -- 83.4431 25.6013 48.9442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 3 6 -0.01 0.01 0.01 -0.02 0.02 0.03 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 6 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.36 0.57 0.03 -0.11 -0.17 -0.01 0.37 0.59 0.03 8 1 0.04 0.00 -0.03 -0.05 0.00 0.04 0.08 0.01 -0.05 9 1 -0.01 0.00 -0.16 -0.04 -0.01 -0.51 0.00 0.00 -0.02 10 1 0.07 0.11 0.04 0.21 0.35 0.12 -0.01 -0.02 -0.01 11 1 0.00 0.00 0.00 -0.04 -0.01 -0.10 -0.02 -0.01 -0.06 12 1 0.36 -0.57 0.03 -0.11 0.17 -0.01 -0.37 0.59 -0.03 13 1 0.04 0.00 -0.03 -0.05 0.00 0.04 -0.08 0.01 0.05 14 1 -0.01 0.00 -0.16 -0.04 0.01 -0.51 0.00 0.00 0.02 15 1 0.07 -0.11 0.04 0.21 -0.35 0.12 0.01 -0.02 0.01 16 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 ------------------- - 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.09286 397.41168 709.24180 X 1.00000 0.00000 0.00247 Y 0.00000 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21794 0.12212 Rotational constants (GHZ): 4.71098 4.54124 2.54461 Zero-point vibrational energy 356541.0 (Joules/Mol) 85.21535 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.76 350.44 494.03 675.47 690.76 (Kelvin) 967.20 1099.18 1159.92 1321.50 1336.89 1356.00 1382.22 1431.63 1478.96 1541.93 1595.55 1614.72 1663.49 1681.63 1704.25 1716.91 1763.98 1824.65 1826.90 1846.66 1854.60 1860.69 1882.17 1904.72 1934.94 1948.62 2591.26 3832.41 3835.16 3853.06 3865.32 3940.21 3942.28 3947.52 3950.61 3953.34 3970.42 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.629 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725306D-49 -49.139479 -113.147831 Total V=0 0.210732D+14 13.323731 30.679023 Vib (Bot) 0.210964D-61 -61.675792 -142.013759 Vib (Bot) 1 0.171204D+01 0.233515 0.537687 Vib (Bot) 2 0.803716D+00 -0.094897 -0.218509 Vib (Bot) 3 0.539622D+00 -0.267910 -0.616886 Vib (Bot) 4 0.359442D+00 -0.444371 -1.023203 Vib (Bot) 5 0.348323D+00 -0.458018 -1.054625 Vib (V=0) 0.612939D+01 0.787417 1.813095 Vib (V=0) 1 0.228356D+01 0.358613 0.825736 Vib (V=0) 2 0.144655D+01 0.160334 0.369182 Vib (V=0) 3 0.123566D+01 0.091898 0.211603 Vib (V=0) 4 0.111579D+01 0.047583 0.109563 Vib (V=0) 5 0.110937D+01 0.045076 0.103790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117629D+06 5.070516 11.675294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019156 0.000033611 -0.000000435 2 6 -0.000001011 0.000031549 -0.000005257 3 6 0.000023033 0.000015380 -0.000022329 4 6 -0.000017580 -0.000012735 0.000009802 5 6 0.000008130 -0.000015483 0.000025973 6 6 0.000022959 -0.000017856 0.000016470 7 1 -0.000002381 -0.000010360 -0.000000518 8 1 0.000011102 -0.000004966 -0.000000143 9 1 -0.000008779 -0.000010107 0.000012019 10 1 0.000007793 -0.000007729 -0.000019117 11 1 0.000014352 0.000009615 -0.000016356 12 1 0.000003424 0.000004924 -0.000002794 13 1 -0.000009698 0.000006142 -0.000000685 14 1 0.000003148 0.000003803 -0.000002175 15 1 -0.000018506 -0.000010448 -0.000006478 16 1 -0.000016829 -0.000015338 0.000012023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033611 RMS 0.000014031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033829 RMS 0.000007612 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04496 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24477 0.24780 0.25342 0.25396 Eigenvalues --- 0.25456 0.25485 0.25957 0.27120 0.27344 Eigenvalues --- 0.27977 0.32126 0.36326 0.36526 0.38199 Eigenvalues --- 0.43742 0.71690 Angle between quadratic step and forces= 75.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017602 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83618 -0.00001 0.00000 0.00000 0.00000 2.83618 R2 2.52653 -0.00003 0.00000 -0.00004 -0.00004 2.52649 R3 2.05695 0.00001 0.00000 0.00003 0.00003 2.05698 R4 2.90486 -0.00002 0.00000 -0.00006 -0.00006 2.90481 R5 2.09355 0.00001 0.00000 0.00004 0.00004 2.09358 R6 2.09860 -0.00002 0.00000 -0.00009 -0.00009 2.09851 R7 2.90003 -0.00001 0.00000 -0.00003 -0.00003 2.90000 R8 2.09193 0.00002 0.00000 0.00009 0.00009 2.09202 R9 2.08774 -0.00002 0.00000 -0.00009 -0.00009 2.08765 R10 2.90487 -0.00002 0.00000 -0.00006 -0.00006 2.90481 R11 2.08773 -0.00002 0.00000 -0.00008 -0.00008 2.08765 R12 2.09198 0.00001 0.00000 0.00004 0.00004 2.09202 R13 2.83618 -0.00001 0.00000 -0.00001 -0.00001 2.83618 R14 2.09860 -0.00002 0.00000 -0.00008 -0.00008 2.09851 R15 2.09354 0.00001 0.00000 0.00004 0.00004 2.09358 R16 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A1 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A2 2.00582 0.00000 0.00000 0.00001 0.00001 2.00583 A3 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A4 1.96380 0.00000 0.00000 -0.00007 -0.00007 1.96373 A5 1.92048 0.00000 0.00000 0.00005 0.00005 1.92053 A6 1.89550 0.00000 0.00000 0.00003 0.00003 1.89553 A7 1.91454 0.00000 0.00000 0.00006 0.00006 1.91460 A8 1.91678 0.00000 0.00000 0.00006 0.00006 1.91684 A9 1.84915 -0.00001 0.00000 -0.00015 -0.00015 1.84901 A10 1.93529 0.00000 0.00000 -0.00008 -0.00008 1.93521 A11 1.91185 0.00000 0.00000 -0.00002 -0.00002 1.91183 A12 1.92140 0.00000 0.00000 0.00008 0.00008 1.92148 A13 1.91300 0.00000 0.00000 0.00002 0.00002 1.91302 A14 1.92456 0.00000 0.00000 0.00008 0.00008 1.92465 A15 1.85608 0.00000 0.00000 -0.00008 -0.00008 1.85599 A16 1.93528 0.00000 0.00000 -0.00007 -0.00007 1.93521 A17 1.92455 0.00000 0.00000 0.00010 0.00010 1.92465 A18 1.91303 0.00000 0.00000 -0.00001 -0.00001 1.91302 A19 1.92143 0.00000 0.00000 0.00005 0.00005 1.92148 A20 1.91183 0.00000 0.00000 0.00001 0.00001 1.91183 A21 1.85607 0.00000 0.00000 -0.00008 -0.00008 1.85599 A22 1.96379 0.00000 0.00000 -0.00006 -0.00006 1.96373 A23 1.91679 0.00000 0.00000 0.00005 0.00005 1.91684 A24 1.91455 0.00000 0.00000 0.00005 0.00005 1.91460 A25 1.89550 0.00000 0.00000 0.00003 0.00003 1.89553 A26 1.92049 0.00000 0.00000 0.00005 0.00005 1.92053 A27 1.84913 0.00000 0.00000 -0.00012 -0.00012 1.84901 A28 2.15385 0.00000 0.00000 0.00000 0.00000 2.15385 A29 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 A30 2.00584 0.00000 0.00000 -0.00001 -0.00001 2.00583 D1 0.27777 0.00000 0.00000 0.00016 0.00016 0.27793 D2 2.41841 0.00000 0.00000 0.00023 0.00023 2.41865 D3 -1.84798 0.00000 0.00000 0.00010 0.00010 -1.84788 D4 -2.87997 0.00000 0.00000 0.00027 0.00027 -2.87970 D5 -0.73933 0.00000 0.00000 0.00035 0.00035 -0.73898 D6 1.27747 0.00000 0.00000 0.00022 0.00022 1.27768 D7 -0.02563 0.00000 0.00000 -0.00007 -0.00007 -0.02570 D8 3.13315 0.00000 0.00000 -0.00018 -0.00018 3.13297 D9 3.13317 0.00000 0.00000 -0.00020 -0.00020 3.13297 D10 0.00877 0.00000 0.00000 -0.00030 -0.00030 0.00846 D11 -0.77143 0.00000 0.00000 -0.00025 -0.00025 -0.77168 D12 1.34216 0.00000 0.00000 -0.00029 -0.00029 1.34187 D13 -2.90596 0.00000 0.00000 -0.00036 -0.00036 -2.90631 D14 -2.91541 0.00000 0.00000 -0.00032 -0.00032 -2.91573 D15 -0.80182 0.00000 0.00000 -0.00036 -0.00036 -0.80218 D16 1.23324 0.00000 0.00000 -0.00042 -0.00042 1.23282 D17 1.34219 0.00000 0.00000 -0.00022 -0.00022 1.34198 D18 -2.82740 0.00000 0.00000 -0.00026 -0.00026 -2.82766 D19 -0.79234 0.00000 0.00000 -0.00032 -0.00032 -0.79266 D20 1.03497 0.00000 0.00000 0.00029 0.00029 1.03526 D21 -3.11551 0.00000 0.00000 0.00038 0.00038 -3.11513 D22 -1.07792 0.00000 0.00000 0.00033 0.00033 -1.07759 D23 -1.07794 0.00000 0.00000 0.00036 0.00036 -1.07759 D24 1.05476 0.00000 0.00000 0.00044 0.00044 1.05520 D25 3.09235 0.00000 0.00000 0.00040 0.00040 3.09275 D26 -3.11553 0.00000 0.00000 0.00040 0.00040 -3.11513 D27 -0.98282 0.00000 0.00000 0.00048 0.00048 -0.98234 D28 1.05477 0.00000 0.00000 0.00043 0.00043 1.05520 D29 -0.77149 0.00000 0.00000 -0.00019 -0.00019 -0.77168 D30 1.34213 0.00000 0.00000 -0.00015 -0.00015 1.34198 D31 -2.91549 0.00000 0.00000 -0.00024 -0.00024 -2.91573 D32 -2.90602 0.00000 0.00000 -0.00030 -0.00030 -2.90631 D33 -0.79240 0.00000 0.00000 -0.00026 -0.00026 -0.79266 D34 1.23317 0.00000 0.00000 -0.00035 -0.00035 1.23282 D35 1.34210 0.00000 0.00000 -0.00023 -0.00023 1.34187 D36 -2.82746 0.00000 0.00000 -0.00020 -0.00020 -2.82766 D37 -0.80189 0.00000 0.00000 -0.00029 -0.00029 -0.80218 D38 0.27784 0.00000 0.00000 0.00009 0.00009 0.27793 D39 -2.87989 0.00000 0.00000 0.00019 0.00019 -2.87970 D40 -1.84792 0.00000 0.00000 0.00004 0.00004 -1.84788 D41 1.27754 0.00000 0.00000 0.00014 0.00014 1.27768 D42 2.41850 0.00000 0.00000 0.00014 0.00014 2.41865 D43 -0.73922 0.00000 0.00000 0.00024 0.00024 -0.73898 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.689987D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1079 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1105 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R8 R(3,9) 1.107 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1048 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1048 -DE/DX = 0.0 ! ! R12 R(4,14) 1.107 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1105 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4069 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.9248 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6617 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5174 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.0354 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.6042 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.6949 -DE/DX = 0.0 ! ! A8 A(3,2,16) 109.8233 -DE/DX = 0.0 ! ! A9 A(8,2,16) 105.9486 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8842 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.541 -DE/DX = 0.0 ! ! A12 A(2,3,15) 110.088 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.6068 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.2693 -DE/DX = 0.0 ! ! A15 A(9,3,15) 106.3453 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8834 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2686 -DE/DX = 0.0 ! ! A18 A(3,4,14) 109.6083 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.0897 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.5396 -DE/DX = 0.0 ! ! A21 A(10,4,14) 106.3451 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5169 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.8242 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.6957 -DE/DX = 0.0 ! ! A25 A(6,5,11) 108.6041 -DE/DX = 0.0 ! ! A26 A(6,5,13) 110.0357 -DE/DX = 0.0 ! ! A27 A(11,5,13) 105.9473 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4065 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.6609 -DE/DX = 0.0 ! ! A30 A(5,6,12) 114.9259 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.9149 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 138.5649 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -105.8813 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -165.0103 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -42.3603 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 73.1934 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.4685 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.5165 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.5173 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.5022 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -44.1995 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 76.9003 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -166.4991 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -167.0409 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.9411 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 70.6595 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 76.9021 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -161.9981 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -45.3975 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.2994 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -178.5055 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -61.7603 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -61.7616 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 60.4336 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 177.1788 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -178.5066 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -56.3115 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 60.4337 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -44.2033 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 76.8984 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -167.0452 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -166.5026 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -45.4009 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 70.6555 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 76.8969 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -162.0015 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) -45.9451 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 15.9191 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -165.0053 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -105.8778 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 73.1978 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 138.57 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -42.3544 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RPM6|ZDO|C6H10|TP1414|31-Jan-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.048885932,-0.3326933387,-0.9816293539|C,-0.0 296519932,-0.0524949374,0.0838166736|C,-0.5489991862,0.9213630731,1.15 37804419|C,-1.2874384166,2.1012086854,0.5074339894|C,-2.4805698758,1.6 095950506,-0.3278520678|C,-2.1375691332,0.4189642546,-1.1747743467|H,- 0.8316019524,-1.1954065887,-1.6087838131|H,0.2881874005,-0.9992389086, 0.5634021501|H,-1.2327990784,0.3864986314,1.8406523055|H,-1.6328266321 ,2.8078552952,1.2832553934|H,-3.3227230141,1.3366485168,0.3426351416|H ,-2.8549445596,0.1939363047,-1.9619101419|H,-2.8546003328,2.4342803077 ,-0.9660829871|H,-0.5897840237,2.666244169,-0.1402733034|H,0.289670220 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LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 15:30:26 2017.